ASSAY_ID ASSAY PROJECT PLATE WELL WELL_TYPE RAW_VALUE_A BSUB_VALUE_A Z_SCORE_A RAW_VALUE_B BSUB_VALUE_B Z_SCORE_B RAW_VALUE_C BSUB_VALUE_C Z_SCORE_C COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A01 compound treatment 110662.0 -46600.0 -1.36 102197.0 -26100.0 -0.84 128510.0 -17838.988816951 -0.465969326567237 -1.5364 -0.9247 3179399 Maybridge4_003873 Cn1nc(cc1C(=O)NC2CCCCNC2=O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A02 compound treatment 144161.0 -13100.0 -0.34 119090.0 -9170.0 -0.28 141915.0 -4433.98881695099 -0.110635698236055 -0.4195 -0.9287 1395167 Maybridge4_003874 CCCC1N(CCc2sccc12)C(=S)Nc3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A03 compound treatment 179822.0 22600.0 0.53 146438.0 18200.0 0.49 171041.0 24692.011183049 0.561791269010698 0.9137 0.9986 3179400 Maybridge4_003875 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OCCCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A04 compound treatment 131524.0 -25700.0 -0.7 109237.0 -19000.0 -0.59 127806.0 -18542.988816951 -0.485555747409844 -1.0259 -0.9896 1342707 Maybridge4_003876 CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(Cl)cc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A05 compound treatment 161022.0 3760.0 0.09 127016.0 -1240.0 -0.04 145670.0 -678.988816950994 -0.0167326801058166 0.023 0.2277 3179401 Maybridge4_003877 O=C(NCc1csc(n1)c2cccs2)c3ccno3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A06 compound treatment 139555.0 -17700.0 -0.47 131758.0 3500.0 0.1 146711.0 362.011183049006 0.00889080781899539 -0.2065 -0.4324 1644100 Maybridge4_003878 COc1ccc(OC(=O)c2cnc3SCCn3c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A07 compound treatment 176359.0 19100.0 0.45 137400.0 9140.0 0.26 163791.0 17442.011183049 0.405718661506252 0.6423 0.976 3179402 Maybridge4_003879 O=C(NC1CCCCNC1=O)c2ccc(nc2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A08 compound treatment 161221.0 3960.0 0.1 140692.0 12400.0 0.34 197033.0 50684.011183049 1.06955831311832 0.873 0.7739 3179403 Maybridge4_003880 CC(C)(C)S(=O)(=O)/C(=C/c1sccc1C2OCCO2)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A09 compound treatment 154482.0 -2780.0 -0.07 129874.0 1620.0 0.05 152341.0 5992.01118304901 0.144497928830555 0.07 0.4187 3064691 Maybridge4_003881 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A10 compound treatment 146589.0 -10700.0 -0.28 93507.0 -34800.0 -1.16 118182.0 -28166.988816951 -0.763405279931077 -1.2696 -0.8966 3179404 Maybridge4_003882 Clc1ccc(cc1)C(=O)n2cc3CSc4ccc(Cl)cc4-c3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A11 compound treatment 199426.0 42200.0 0.93 149897.0 21600.0 0.58 183838.0 37489.011183049 0.821295928760714 1.348 0.9827 3064692 Maybridge4_003883 Cc1nn(nc1CNC(=O)CC(C)(C)C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A12 compound treatment 165750.0 8490.0 0.21 122044.0 -6210.0 -0.18 152013.0 5664.01118304901 0.136732213535403 0.0915 0.2963 3179405 Maybridge4_003884 CCOC(=O)Cn1c2CCCC(=O)c2c(cc1=O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A13 compound treatment 110677.0 -46600.0 -1.36 104830.0 -23400.0 -0.75 122648.0 -23700.988816951 -0.632078853656391 -1.5783 -0.9442 3064694 Maybridge4_003885 Cc1noc(C)c1NC(=O)NC2CCCCNC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A14 compound treatment 140094.0 -17200.0 -0.45 130691.0 2430.0 0.07 143480.0 -2868.98881695099 -0.0712149239115865 -0.2616 -0.5653 3179406 Maybridge4_003886 CN(C)/C(=N/C(=S)c1ccc(Cl)cc1)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A15 compound treatment 230361.0 73100.0 1.49 227236.0 99000.0 2.1 244004.0 97655.011183049 1.82356367152498 3.1292 0.9906 3064695 Maybridge4_003887 Cc1cc(SCc2ncon2)c(Cl)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A16 compound treatment 143898.0 -13400.0 -0.35 126995.0 -1260.0 -0.04 144506.0 -1842.98881695099 -0.045592254581027 -0.2482 -0.7043 3179407 Maybridge4_003888 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)/N=C/N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A17 compound treatment 159768.0 2510.0 0.06 123482.0 -4780.0 -0.14 144823.0 -1525.98881695099 -0.0377107753427153 -0.0674 -0.4248 3064696 Maybridge4_003889 CSc1nc(/N=C/N(C)C)n(n1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A18 compound treatment 149254.0 -8010.0 -0.2 129137.0 879.0 0.03 149458.0 3109.01118304901 0.0756750301885856 -0.0598 -0.2722 3179408 Maybridge4_003890 Cc1c2C(=O)/C(=C/c3ccccc3)/Cn2c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A19 compound treatment 148510.0 -8750.0 -0.22 118469.0 -9790.0 -0.29 144222.0 -2126.98881695099 -0.0526672912943799 -0.3302 -0.8822 3179409 Maybridge4_003891 FC(F)(F)c1ccccc1NC(=S)Nc2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A20 compound treatment 159698.0 2440.0 0.06 138076.0 9820.0 0.27 174751.0 28402.011183049 0.639053532673979 0.5625 0.8056 3064697 Maybridge4_003892 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A21 compound treatment 160063.0 2800.0 0.07 138315.0 10100.0 0.28 157712.0 11363.011183049 0.269376867255118 0.358 0.9048 1223239 Maybridge4_003893 Clc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A22 compound treatment 136997.0 -20300.0 -0.54 124700.0 -3560.0 -0.1 129378.0 -16970.988816951 -0.441953057781444 -0.6267 -0.8893 1594618 Maybridge4_003894 Cc1oc2c(F)c(F)c(F)c(F)c2c1c3noc(n3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A23 mock treatment 1596457.0 1440000.0 7.0 656011.0 528000.0 5.29 904600.0 758251.011183049 5.52689652781309 10.288 0.992 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 A24 mock treatment 166803.0 9540.0 0.23 122328.0 -5930.0 -0.18 148258.0 1909.01118304901 0.0466479958881181 0.0588 0.1999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B01 compound treatment 134254.0 -23000.0 -0.62 111123.0 -17100.0 -0.53 123971.0 -22377.988816951 -0.593981236736647 -1.0062 -0.9981 3179410 Maybridge4_003895 O=C(/C=C/c1ccc(s1)c2cccs2)N3CCSCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B02 compound treatment 129883.0 -27400.0 -0.75 110908.0 -17300.0 -0.54 124173.0 -22175.988816951 -0.588196071755918 -1.0809 -0.9902 3064698 Maybridge4_003896 FC(F)(F)c1oc(cc1C(=O)NCc2ccco2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B03 compound treatment 152962.0 -4300.0 -0.11 133566.0 5310.0 0.15 144574.0 -1774.98881695099 -0.0439002004668275 -9.0E-4 -0.0044 1349711 Maybridge4_003897 CSc1c([nH]c2ccccc12)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B04 compound treatment 161481.0 4220.0 0.1 137281.0 9020.0 0.25 138885.0 -7463.98881695099 -0.18813992095013 0.0977 0.2939 3179411 Maybridge4_003898 Cc1nc(sc1c2ccnn2C(=O)C(C)(C)C)c3ccc(s3)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B05 compound treatment 142025.0 -15200.0 -0.4 112952.0 -15300.0 -0.47 129874.0 -16474.988816951 -0.428294872171915 -0.7495 -0.9976 3064699 Maybridge4_003899 CCOC(=O)c1c(CS(=O)c2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B06 compound treatment 138789.0 -18500.0 -0.49 142498.0 14200.0 0.39 148287.0 1938.01118304901 0.0473521572013778 -0.028 -0.0446 3179412 Maybridge4_003900 C/C(=N\O)/C(=O)c1ccc(cc1)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B07 compound treatment 163362.0 6100.0 0.15 117559.0 -10700.0 -0.32 153735.0 7386.01118304901 0.177320681924008 0.0019 0.0047 3179413 Maybridge4_003901 CC1(C)COC(=N1)c2sccc2C(=O)N(C3CCCCC3)C(=O)NC4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B08 compound treatment 162021.0 4760.0 0.12 127470.0 -788.0 -0.02 135587.0 -10761.988816951 -0.274320134129733 -0.104 -0.3478 3064701 Maybridge4_003902 Nc1ccccc1SCc2cccc(Cl)c2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B09 compound treatment 177369.0 20100.0 0.47 140418.0 12200.0 0.34 159101.0 12752.011183049 0.30098732327191 0.6416 0.9807 1459519 Maybridge4_003903 NC(=S)c1cnc(nc1N)c2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B10 compound treatment 166202.0 8940.0 0.22 137693.0 9440.0 0.26 154372.0 8023.01118304901 0.192222239742784 0.3891 0.9912 1481845 Maybridge4_003904 CCCNC(=S)N1CCC(CC1)C(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B11 compound treatment 152982.0 -4280.0 -0.11 117948.0 -10300.0 -0.31 155199.0 8850.01118304901 0.211478545578362 -0.12 -0.3066 3064731 Maybridge4_003905 NC(=S)c1ncc(cc1N2CCCC2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B12 compound treatment 173308.0 16000.0 0.38 143403.0 15100.0 0.42 160333.0 13984.011183049 0.328795493935559 0.6504 0.9955 3064732 Maybridge4_003906 Cc1noc(C)c1c2nc(no2)c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B13 compound treatment 177404.0 20100.0 0.47 123428.0 -4830.0 -0.14 162595.0 16246.011183049 0.37929991816816 0.4099 0.6577 3064733 Maybridge4_003907 COc1cc(NC(=O)C(C)(C)C)ccc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B14 compound treatment 127745.0 -29500.0 -0.81 122712.0 -5550.0 -0.16 118970.0 -27378.988816951 -0.739922555143579 -0.9894 -0.8922 3064734 Maybridge4_003908 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4ccco4)cn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B15 compound treatment 135798.0 -21500.0 -0.57 118132.0 -10100.0 -0.31 131766.0 -14582.988816951 -0.376627087478493 -0.7246 -0.9653 3064735 Maybridge4_003909 CN(N1C(=O)c2ccccc2C1=O)c3cc(ccn3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B16 compound treatment 165130.0 7870.0 0.19 133085.0 4830.0 0.14 152755.0 6406.01118304901 0.154276469557215 0.2792 0.9903 1391890 Maybridge4_003910 CC(C)(C)c1cc(n(n1)c2ccc(NC(=O)COCC(=O)O)cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B17 compound treatment 146960.0 -10300.0 -0.27 123687.0 -4570.0 -0.13 143021.0 -3327.98881695099 -0.0827342061405825 -0.2789 -0.9026 3179414 Maybridge4_003911 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B18 compound treatment 139011.0 -18200.0 -0.48 132228.0 3970.0 0.11 152286.0 5937.01118304901 0.143196891977645 -0.1301 -0.2524 1368065 Maybridge4_003912 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B19 compound treatment 141135.0 -16100.0 -0.42 112196.0 -16100.0 -0.5 141690.0 -4658.98881695099 -0.116337067941233 -0.5979 -0.9027 1510531 Maybridge4_003913 COc1cc(cc(OC)c1OC)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B20 compound treatment 160718.0 3460.0 0.09 126182.0 -2080.0 -0.06 138487.0 -7861.98881695099 -0.198438163677404 -0.1004 -0.4473 1512133 Maybridge4_003914 COc1ccc(cc1)C2N(CCc3sccc23)C(=O)NC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B21 compound treatment 193850.0 36600.0 0.82 151565.0 23300.0 0.62 188075.0 41726.011183049 0.903044232572031 1.3549 0.9888 3064736 Maybridge4_003915 Cc1snnc1C(=O)Oc2ccccc2c3nnco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B22 compound treatment 181792.0 24500.0 0.57 149945.0 21700.0 0.58 175397.0 29048.011183049 0.65233299846108 1.0416 0.9982 3179415 Maybridge4_003916 CC(C)(C)c1cc(n(n1)c2ccc(/N=C\c3ccccc3O)cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B23 mock treatment 139505.0 -17800.0 -0.47 102970.0 -25300.0 -0.81 134323.0 -12025.988816951 -0.307866540111701 -0.9164 -0.9295 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 B24 mock treatment 196031.0 38800.0 0.87 149816.0 21600.0 0.58 171014.0 24665.011183049 0.561222667685934 1.1579 0.979 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C01 compound treatment 153285.0 -3980.0 -0.1 111329.0 -16900.0 -0.52 137839.0 -8509.98881695099 -0.215264526772881 -0.4852 -0.8424 3064737 Maybridge4_003917 Clc1ccc(Oc2ncccc2C(=O)NC3CCCCNC3=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C02 compound treatment 145577.0 -11700.0 -0.3 110914.0 -17300.0 -0.54 127834.0 -18514.988816951 -0.48477488804742 -0.7652 -0.9748 1245123 Maybridge4_003918 O=C(NCc1ccco1)NC(=O)c2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C03 compound treatment 153992.0 -3270.0 -0.08 117005.0 -11300.0 -0.34 136166.0 -10182.988816951 -0.259050096832128 -0.394 -0.9035 3064739 Maybridge4_003919 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3c(C)nn(C)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C04 compound treatment 181230.0 24000.0 0.56 121271.0 -6990.0 -0.21 153598.0 7249.01118304901 0.174107871125653 0.302 0.4872 3179416 Maybridge4_003920 CC(C)(C)c1csc(Cc2ccc(cc2)c3csnn3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C05 compound treatment 131417.0 -25800.0 -0.7 98968.0 -29300.0 -0.96 116100.0 -30248.988816951 -0.826106975203334 -1.4327 -0.9922 3179417 Maybridge4_003921 Cc1oc(cc1C(=O)NCc2csc(n2)c3cccs3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C06 compound treatment 159329.0 2070.0 0.05 128956.0 698.0 0.02 162295.0 15946.011183049 0.37264243886993 0.2564 0.6807 1605864 Maybridge4_003922 OC(=O)CCCc1nc(no1)c2cnc3SCCn3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C07 compound treatment 166348.0 9090.0 0.22 123105.0 -5150.0 -0.15 152136.0 5787.01118304901 0.139646273865027 0.1199 0.3966 3179418 Maybridge4_003923 O=C(NCC1CN(Cc2ccccc2)CCO1)c3ccc(nc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C08 compound treatment 179217.0 22000.0 0.51 133772.0 5510.0 0.16 162251.0 15902.011183049 0.371664967917933 0.6015 0.9213 3064740 Maybridge4_003924 COC(=O)c1cc2CSc3ccc(Cl)cc3-c2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C09 compound treatment 169505.0 12200.0 0.29 124062.0 -4200.0 -0.12 152016.0 5667.01118304901 0.136803315578108 0.1775 0.511 3179419 Maybridge4_003925 O=C(NCc1ccc(cc1)c2cccs2)C3=Cc4ccccc4OC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C10 compound treatment 201988.0 44700.0 0.98 135225.0 6970.0 0.2 176452.0 30103.011183049 0.673911089522457 1.07 0.8862 3064741 Maybridge4_003926 CC(C)(C)C(=O)n1cc2CSc3ccc(Cl)cc3-c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C11 compound treatment 159542.0 2280.0 0.06 126567.0 -1690.0 -0.05 154756.0 8407.01118304901 0.201176099764228 0.1203 0.5601 3179420 Maybridge4_003927 COCC(=O)NCc1nn(nc1C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C12 compound treatment 151875.0 -5390.0 -0.14 147329.0 19100.0 0.52 171396.0 25047.011183049 0.569258746660916 0.5482 0.702 3064742 Maybridge4_003928 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C13 compound treatment 161215.0 3950.0 0.1 112884.0 -15400.0 -0.47 144354.0 -1994.98881695099 -0.0493772424141372 -0.2456 -0.5054 3179421 Maybridge4_003929 Cc1cc(CNC(=O)Nc2c(C)noc2C)c(o1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C14 compound treatment 233525.0 76300.0 1.55 186362.0 58100.0 1.39 222708.0 76359.011183049 1.50420819041451 2.5617 0.999 3064743 Maybridge4_003930 Clc1ccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C15 compound treatment 158482.0 1220.0 0.03 109142.0 -19100.0 -0.6 140999.0 -5349.98881695099 -0.133900260049797 -0.4049 -0.6602 3179422 Maybridge4_003931 CN(C)C(=O)Oc1cccc(N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C16 compound treatment 166563.0 9300.0 0.23 119434.0 -8820.0 -0.26 137622.0 -8726.98881695099 -0.220915797106553 -0.1502 -0.3644 3179423 Maybridge4_003932 FC(F)(F)Oc1ccccc1/C=N/c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C17 compound treatment 145281.0 -12000.0 -0.31 101503.0 -26800.0 -0.86 115026.0 -31322.988816951 -0.858830174889438 -1.1734 -0.9337 1299325 Maybridge4_003933 CC(C)N(C(C)C)C(=O)NC(=O)c1csnn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C18 compound treatment 155896.0 -1360.0 -0.03 128783.0 525.0 0.02 160410.0 14061.011183049 0.330526409080416 0.1799 0.5408 3179518 Maybridge4_003934 FC(F)(F)C1NCCc2c1[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C19 compound treatment 168623.0 11400.0 0.27 124307.0 -3950.0 -0.12 152404.0 6055.01118304901 0.145987643222425 0.1752 0.5286 1154654 Maybridge4_003935 Cc1noc(C)c1c2nc(CSc3ccccc3)no2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C20 compound treatment 169343.0 12100.0 0.29 124701.0 -3560.0 -0.1 156166.0 9817.01118304901 0.233866780856057 0.2424 0.6257 3179519 Maybridge4_003936 O=C(NCc1ccc(s1)c2cccs2)NC(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C21 compound treatment 172565.0 15300.0 0.36 109991.0 -18300.0 -0.57 139474.0 -6874.98881695099 -0.17295018931734 -0.2179 -0.3123 1179307 Maybridge4_003937 CC(C)NC(=O)N1CCc2sccc2C1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C22 compound treatment 183241.0 26000.0 0.6 140220.0 12000.0 0.33 152585.0 6236.01118304901 0.150264267944152 0.6254 0.89 3064744 Maybridge4_003938 CC(C)(C)c1nc(no1)c2ccc(s2)c3ccon3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C23 mock treatment 183310.0 26000.0 0.6 147465.0 19200.0 0.52 190179.0 43830.011183049 0.942910831888172 1.1923 0.9664 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 C24 mock treatment 163558.0 6300.0 0.15 143486.0 15200.0 0.42 168184.0 21835.011183049 0.501108277482145 0.6198 0.9241 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D01 compound treatment 133081.0 -24200.0 -0.65 106117.0 -22100.0 -0.7 126681.0 -19667.988816951 -0.517057471446592 -1.0793 -0.9923 3179520 Maybridge4_003939 CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D02 compound treatment 160941.0 3680.0 0.09 118224.0 -10000.0 -0.3 145119.0 -1229.98881695099 -0.030366278622263 -0.1398 -0.4406 3064745 Maybridge4_003940 COc1cccc(/C=N/c2c(c(nn2C)C(F)(F)F)c3ccccc3)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D03 compound treatment 165052.0 7790.0 0.19 125157.0 -3100.0 -0.09 147715.0 1366.01118304901 0.0334385745325641 0.0763 0.3581 1138512 Maybridge4_003941 COc1ccc(cc1)S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(OC)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D04 compound treatment 158321.0 1060.0 0.03 132325.0 4070.0 0.12 139717.0 -6631.98881695099 -0.166700990718775 -0.0139 -0.0678 3064746 Maybridge4_003942 FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D05 compound treatment 155542.0 -1720.0 -0.04 94604.0 -33700.0 -1.12 132708.0 -13640.988816951 -0.351154380023263 -0.8734 -0.7445 3179521 Maybridge4_003943 Cc1noc(C)c1c2nc(COc3ccc(/C=C(/C#N)\S(=O)(=O)C)cc3)no2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D06 compound treatment 168999.0 11700.0 0.28 122746.0 -5510.0 -0.16 142891.0 -3457.98881695099 -0.086003131445501 0.0192 0.057 3064747 Maybridge4_003944 CCc1sc(nc1C(=O)OC)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D07 compound treatment 170387.0 13100.0 0.31 137587.0 9330.0 0.26 152545.0 6196.01118304901 0.149319584823828 0.419 0.9617 3064748 Maybridge4_003945 Cc1ccsc1C(=S)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D08 compound treatment 174427.0 17200.0 0.41 131924.0 3670.0 0.1 155028.0 8679.01118304901 0.207505192791767 0.4153 0.8862 3179522 Maybridge4_003946 FC(F)(F)c1cc(Oc2ccc(cc2)n3cccc3)cc(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D09 compound treatment 299921.0 143000.0 2.49 164331.0 36100.0 0.92 245324.0 98975.011183049 1.84227875843524 3.034 0.9388 3064749 Maybridge4_003947 CSc1ccc(s1)C(=O)NC(=O)Nc2cc(C)on2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D10 compound treatment 177510.0 20200.0 0.48 143157.0 14900.0 0.41 165702.0 19353.011183049 0.447529422843973 0.7696 0.9981 3179523 Maybridge4_003948 CS/C(=N\C#N)/N1CCC(CC1)C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D11 compound treatment 163405.0 6140.0 0.15 129326.0 1070.0 0.03 151095.0 4746.01118304901 0.114910412184679 0.171 0.8917 1573241 Maybridge4_003949 Cc1noc(C)c1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D12 compound treatment 163302.0 6040.0 0.15 136828.0 8570.0 0.24 168508.0 22159.011183049 0.508042918810137 0.5179 0.8907 3064792 Maybridge4_003950 CC(C)(C)NC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D13 compound treatment 148814.0 -8450.0 -0.22 141694.0 13400.0 0.37 142666.0 -3682.98881695099 -0.0916675645875164 0.0366 0.0833 3064793 Maybridge4_003951 CCOC(=O)c1cc(CSc2ccc(Cl)cc2)c3OCOCc3c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D14 compound treatment 162768.0 5510.0 0.14 133993.0 5740.0 0.16 156121.0 9772.01118304901 0.232827970538734 0.3065 0.9741 3064794 Maybridge4_003952 COc1ccccc1N2CCN(CC2)C(=S)c3ccccc3OC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D15 compound treatment 167567.0 10300.0 0.25 124627.0 -3630.0 -0.11 146182.0 -166.988816950994 -0.00410827850740913 0.0798 0.2944 3064795 Maybridge4_003953 CN(N1C(=O)CSCC1=O)c2cc(ccn2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D16 compound treatment 147672.0 -9590.0 -0.25 141095.0 12800.0 0.36 150930.0 4581.01118304901 0.110974494773345 0.1271 0.2846 3064796 Maybridge4_003954 N/C(=N\O)/c1ccc(nc1)N2CCN(CC2)c3ncccc3C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D17 compound treatment 150626.0 -6630.0 -0.17 103782.0 -24500.0 -0.78 143267.0 -3081.98881695099 -0.0765561105362244 -0.5934 -0.738 3064797 Maybridge4_003955 Cc1nn(c(C)c1C(=O)Oc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D18 compound treatment 179007.0 21700.0 0.51 131297.0 3040.0 0.09 148515.0 2166.01118304901 0.0528836921712094 0.3746 0.722 3064798 Maybridge4_003956 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2cccc3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D19 compound treatment 169533.0 12300.0 0.3 126283.0 -1970.0 -0.06 153021.0 6672.01118304901 0.160545622297975 0.2297 0.6739 3064800 Maybridge4_003957 FC(F)(F)c1ccc(cc1)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D20 compound treatment 168087.0 10800.0 0.26 126038.0 -2220.0 -0.06 156605.0 10256.011183049 0.24398544936378 0.2543 0.6997 3179524 Maybridge4_003958 FC(F)(F)c1cccnc1N2CCN(CC2)c3ccc(NC(=O)Nc4ccc(Cl)cc4)cn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D21 compound treatment 201444.0 44200.0 0.97 145498.0 17200.0 0.47 169832.0 23483.011183049 0.536239740435885 1.1421 0.9475 3064801 Maybridge4_003959 CN(C)/C=C(\C#N)/c1nnc(c2ccccn2)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D22 compound treatment 183816.0 26600.0 0.61 145715.0 17500.0 0.48 162360.0 16011.011183049 0.374085942560658 0.8445 0.9805 3179525 Maybridge4_003960 Fc1ccc(CS(=O)(=O)CCNC(=O)c2c(F)cccc2Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D23 mock treatment 147813.0 -9450.0 -0.24 122456.0 -5800.0 -0.17 136958.0 -9390.98881695099 -0.238259914493117 -0.377 -0.9892 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 D24 mock treatment 168315.0 11100.0 0.27 147459.0 19200.0 0.52 162325.0 15976.011183049 0.373308743571324 0.6698 0.9658 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E01 compound treatment 109896.0 -47400.0 -1.38 103956.0 -24300.0 -0.78 119801.0 -26547.988816951 -0.715304310920418 -1.6594 -0.9539 3179526 Maybridge4_003961 O=C(NC1CCCCNC1=O)c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E02 compound treatment 132771.0 -24500.0 -0.66 127332.0 -926.0 -0.03 134845.0 -11503.988816951 -0.293977512854481 -0.5666 -0.7832 3064802 Maybridge4_003962 FC(F)(F)c1ccc(cc1)C2=NCCc3sccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E03 compound treatment 148048.0 -9210.0 -0.24 138249.0 9990.0 0.28 144163.0 -2185.98881695099 -0.0541387721302722 -0.0064 -0.0172 3179527 Maybridge4_003963 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OC(C)(C)CCc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E04 compound treatment 216964.0 59700.0 1.26 126812.0 -1450.0 -0.04 149620.0 3271.01118304901 0.0795763798354808 0.7496 0.593 3064804 Maybridge4_003964 O=C(Nc1ccccc1)Nc2cccc(c2)c3nnco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E05 compound treatment 98771.0 -58500.0 -1.78 76430.0 -51800.0 -1.87 87019.0 -59329.988816951 -1.81550625442394 -3.1555 -0.9998 3064805 Maybridge4_003965 CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccno2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E06 compound treatment 149239.0 -8020.0 -0.21 119488.0 -8770.0 -0.26 142081.0 -4267.98881695099 -0.106434835420973 -0.3318 -0.9474 1736114 Maybridge4_003966 COc1ccc(cc1)C2N(CCc3sccc23)C(=S)NCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E07 compound treatment 152610.0 -4650.0 -0.12 129858.0 1600.0 0.05 152261.0 5912.01118304901 0.142605359732351 0.0411 0.2154 3179528 Maybridge4_003967 Cc1nn(C)c(C)c1CNC(=O)c2ccc(nc2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E08 compound treatment 150476.0 -6780.0 -0.17 128062.0 -196.0 -0.01 155480.0 9131.01118304901 0.217998490998305 0.0228 0.082 3064806 Maybridge4_003968 O=C(NC(=O)c1nnc(o1)c2ccccc2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E09 compound treatment 162045.0 4780.0 0.12 140105.0 11800.0 0.33 155983.0 9634.01118304901 0.229640439135806 0.3906 0.9337 3179529 Maybridge4_003969 COc1ccc(cc1)n2ncc(C(=O)NCc3ccc(cc3)c4cccs4)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E10 compound treatment 154860.0 -2400.0 -0.06 125847.0 -2410.0 -0.07 131007.0 -15341.988816951 -0.397272620498928 -0.305 -0.7475 3064807 Maybridge4_003970 CC(C)c1ncc2CSc3ccc(Cl)cc3-c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E11 compound treatment 579367.0 422000.0 4.68 336876.0 209000.0 3.43 238289.0 91940.011183049 1.74113951141134 5.6912 0.9388 3179530 Maybridge4_003971 COc1ccc(cc1)c2ocnc2C(=O)NCc3nn(nc3C)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E12 compound treatment 156171.0 -1090.0 -0.03 135205.0 6950.0 0.2 151722.0 5373.01118304901 0.129828794632792 0.1727 0.7283 3064809 Maybridge4_003972 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E13 compound treatment 110632.0 -46600.0 -1.36 105969.0 -22300.0 -0.71 116625.0 -29723.988816951 -0.810205307029203 -1.6592 -0.9583 3179531 Maybridge4_003973 Cc1c(C)c(C)c2[nH]c(nc2c1C)c3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E14 compound treatment 141730.0 -15500.0 -0.41 129987.0 1730.0 0.05 138082.0 -8266.98881695099 -0.208945995197183 -0.3267 -0.7102 3179532 Maybridge4_003974 FC(F)(F)c1cccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E15 compound treatment 149167.0 -8090.0 -0.21 134011.0 5750.0 0.16 139257.0 -7091.98881695099 -0.178539394510667 -0.1282 -0.4025 3064810 Maybridge4_003975 FC(F)(F)c1ccccc1N/C(=N/C#N)/N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E16 compound treatment 138190.0 -19100.0 -0.51 125900.0 -2360.0 -0.07 137170.0 -9178.98881695099 -0.232713837637133 -0.4659 -0.8312 3179533 Maybridge4_003976 FC(F)(F)c1cccc(NC(=O)CS(=O)(=O)Nc2cccc(c2)C(F)(F)F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E17 compound treatment 148306.0 -8950.0 -0.23 125979.0 -2280.0 -0.07 146526.0 177.011183049006 0.0043499393823796 -0.1686 -0.7049 3064811 Maybridge4_003977 Cc1cc(NC(=O)NC(=O)c2csnn2)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E18 compound treatment 139992.0 -17300.0 -0.45 114574.0 -13700.0 -0.42 142886.0 -3462.98881695099 -0.0861289157310337 -0.554 -0.8877 3179534 Maybridge4_003978 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E19 compound treatment 159329.0 2070.0 0.05 137111.0 8850.0 0.25 158814.0 12465.011183049 0.29447843393978 0.3432 0.8826 3064812 Maybridge4_003979 Cc1noc(C)c1c2nc(CS(=O)(=O)Cc3ccc(Cl)cc3)no2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E20 compound treatment 710710.0 553000.0 5.25 503927.0 376000.0 4.62 738708.0 592359.011183049 5.08292295593607 8.6358 0.9986 3064813 Maybridge4_003980 Cc1cc(cc(C)c1I)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E21 compound treatment 177031.0 19800.0 0.47 145039.0 16800.0 0.46 162460.0 16111.011183049 0.376305582939887 0.7504 0.9957 1590769 Maybridge4_003981 CNC(=S)N1CCc2sccc2C1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E22 compound treatment 155793.0 -1470.0 -0.04 121645.0 -6610.0 -0.2 129685.0 -16663.988816951 -0.433493717148798 -0.3851 -0.8066 3064814 Maybridge4_003982 CN(C)/C=N/C(=O)c1ccc(s1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E23 mock treatment 2004409.0 1850000.0 7.36 532289.0 404000.0 4.77 1273633.0 1127284.01118305 6.17253207487379 10.5677 0.9852 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 E24 mock treatment 185104.0 27800.0 0.64 125246.0 -3010.0 -0.09 147854.0 1505.01118304901 0.0368244474394146 0.3399 0.525 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F01 compound treatment 138797.0 -18500.0 -0.49 116992.0 -11300.0 -0.34 128664.0 -17684.988816951 -0.461697699921583 -0.7455 -0.9892 3179535 Maybridge4_003983 Clc1ccc(OC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F02 compound treatment 142104.0 -15200.0 -0.4 114195.0 -14100.0 -0.43 125045.0 -21303.988816951 -0.563318017073037 -0.8029 -0.9882 3064815 Maybridge4_003984 Cc1ccc(C)n1c2ccc(cc2)n3cccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F03 compound treatment 156204.0 -1060.0 -0.03 134232.0 5970.0 0.17 143481.0 -2867.98881695099 -0.0711898657073224 0.0416 0.2236 1608279 Maybridge4_003985 CC(O)(CNCc1ccc(Cl)cc1)CSc2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F04 compound treatment 147306.0 -9950.0 -0.26 120880.0 -7380.0 -0.22 130687.0 -15661.988816951 -0.40600962016091 -0.5094 -0.9645 3179536 Maybridge4_003986 COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)ccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F05 compound treatment 155183.0 -2080.0 -0.05 121226.0 -7030.0 -0.21 140745.0 -5603.98881695099 -0.140376623747149 -0.2322 -0.9013 3064655 Maybridge4_003987 CC1(C)COC(=N1)c2sccc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F06 compound treatment 133516.0 -23700.0 -0.64 124431.0 -3830.0 -0.11 142133.0 -4215.98881695099 -0.105119858299139 -0.4945 -0.7526 1318553 Maybridge4_003988 NNC(=O)c1ccc(cc1)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F07 compound treatment 158060.0 799.0 0.02 134117.0 5860.0 0.17 138069.0 -8279.98881695099 -0.209283760587079 -0.0133 -0.0495 3179537 Maybridge4_003989 OC1CS(=O)(=O)CC1S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F08 compound treatment 137874.0 -19400.0 -0.51 104625.0 -23600.0 -0.75 124149.0 -22199.988816951 -0.588882980876067 -1.0714 -0.9873 3064656 Maybridge4_003990 COc1cc(cc(c1C(=O)NCc2cccs2)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F09 compound treatment 158020.0 759.0 0.02 131075.0 2820.0 0.08 154629.0 8280.01118304901 0.198217219338187 0.1721 0.8006 3179538 Maybridge4_003991 CSc1ccc(s1)C(=O)NC(=O)NCc2cccc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F10 compound treatment 173869.0 16600.0 0.39 158903.0 30600.0 0.8 159152.0 12803.011183049 0.302142730656879 0.863 0.9178 1598180 Maybridge4_003992 CN(C)c1cnn(c2cnc3ccccc3n2)c(=O)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F11 compound treatment 140150.0 -17100.0 -0.45 425456.0 297000.0 4.15 128556.0 -17792.988816951 -0.464692902340219 1.865 0.4445 3179539 Maybridge4_003993 Cc1nnsc1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F12 compound treatment 153259.0 -4000.0 -0.1 116082.0 -12200.0 -0.37 140094.0 -6254.98881695099 -0.157025916247072 -0.3628 -0.8748 3179540 Maybridge4_003994 CC(C)(C)c1cc(n(n1)c2ccc(cc2)n3cccc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F13 compound treatment 168605.0 11300.0 0.27 121601.0 -6660.0 -0.2 144684.0 -1664.98881695099 -0.0411646620226733 0.0197 0.058 3064661 Maybridge4_003995 CCOC(=O)c1cc(CSc2ccc(cn2)C(F)(F)F)c3OCOCc3c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F14 compound treatment 150881.0 -6380.0 -0.16 117819.0 -10400.0 -0.32 127284.0 -19064.988816951 -0.500141445202201 -0.5645 -0.9207 1225795 Maybridge4_003996 CNC(=S)N1CCN(CC1)c2ccccc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F15 compound treatment 144166.0 -13100.0 -0.34 129582.0 1320.0 0.04 139205.0 -7143.98881695099 -0.179879956859525 -0.2782 -0.7193 3179541 Maybridge4_003997 Clc1cc(Cl)cc(c1)C(=O)OCCSc2cnc3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F16 compound treatment 138351.0 -18900.0 -0.5 111574.0 -16700.0 -0.52 113778.0 -32570.988816951 -0.897184066412163 -1.1053 -0.9611 3064703 Maybridge4_003998 CS(=O)(=O)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F17 compound treatment 149390.0 -7870.0 -0.2 122308.0 -5950.0 -0.18 135127.0 -11221.988816951 -0.286494890484505 -0.3835 -0.9781 3179628 Maybridge4_003999 FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F18 compound treatment 142297.0 -15000.0 -0.39 139042.0 10800.0 0.3 156330.0 9981.01118304901 0.237650164141998 0.0851 0.1554 1219010 Maybridge4_004000 COc1cccc(Oc2ccc(OC)cc2C(=O)NN)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F19 compound treatment 134839.0 -22400.0 -0.6 123660.0 -4600.0 -0.14 141314.0 -5034.98881695099 -0.125883823955204 -0.4978 -0.7921 1054347 Maybridge4_004001 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F20 compound treatment 148432.0 -8830.0 -0.23 121339.0 -6920.0 -0.21 135951.0 -10397.988816951 -0.264713277888203 -0.4025 -0.9946 1252794 Maybridge4_004002 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F21 compound treatment 143947.0 -13300.0 -0.35 96529.0 -31700.0 -1.05 135925.0 -10423.988816951 -0.265398690684252 -0.9569 -0.8445 3179629 Maybridge4_004003 Cc1nc(sc1C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F22 compound treatment 169707.0 12400.0 0.3 137906.0 9650.0 0.27 160388.0 14039.011183049 0.330031946720703 0.5193 0.9967 3179630 Maybridge4_004004 CC(C)(C)c1n[nH]c(c1Cc2c(F)cccc2Cl)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F23 mock treatment 157558.0 297.0 0.01 129487.0 1230.0 0.04 133375.0 -12973.988816951 -0.333217982984965 -0.1676 -0.5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 F24 mock treatment 148598.0 -8660.0 -0.22 135220.0 6960.0 0.2 150926.0 4577.01118304901 0.110879026584414 0.0496 0.1565 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G01 compound treatment 159409.0 2150.0 0.05 106577.0 -21700.0 -0.69 139265.0 -7083.98881695099 -0.178333195826034 -0.4677 -0.6589 3064707 Maybridge4_004005 O=C(NC1CCCCNC1=O)c2ccc3nsnc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G02 compound treatment 146359.0 -10900.0 -0.28 110033.0 -18200.0 -0.57 137915.0 -8433.98881695099 -0.213287243320229 -0.6134 -0.9174 3179631 Maybridge4_004006 Cc1noc(C)c1C(=O)N2CCc3sccc3C2c4ccc(cc4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G03 compound treatment 198214.0 41000.0 0.91 143031.0 14800.0 0.41 276254.0 129905.011183049 2.24921243629516 2.0577 0.8366 1266306 Maybridge4_004007 NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G04 compound treatment 171879.0 14600.0 0.35 98088.0 -30200.0 -0.99 146596.0 247.011183049006 0.00606875328283611 -0.3653 -0.3486 3179632 Maybridge4_004008 CCOC(=O)c1ncoc1c2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G05 compound treatment 180750.0 23500.0 0.55 125468.0 -2790.0 -0.08 139336.0 -7012.98881695099 -0.176503669285964 0.1666 0.287 3064708 Maybridge4_004009 Clc1cccc(NC(=O)NCc2csc(n2)c3cccs3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G06 compound treatment 147740.0 -9520.0 -0.24 126842.0 -1420.0 -0.04 149467.0 3118.01118304901 0.0758918793609422 -0.1212 -0.4674 1361028 Maybridge4_004010 COc1ccc(cc1)C2N(CCc3sccc23)S(=O)(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G07 compound treatment 187149.0 29900.0 0.68 140151.0 11900.0 0.33 153227.0 6878.01118304901 0.165393349648131 0.6809 0.8764 3179633 Maybridge4_004011 O=C(N1CCC2(CC1)NC(=O)c3ccccc3O2)c4ncoc4c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G08 compound treatment 172150.0 14900.0 0.36 124180.0 -4080.0 -0.12 152467.0 6118.01118304901 0.147476755543515 0.2209 0.5481 3064709 Maybridge4_004012 NC(=S)c1sccc1CS(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G09 compound treatment 172865.0 15600.0 0.37 117375.0 -10900.0 -0.33 154206.0 7857.01118304901 0.18834477551664 0.1331 0.2507 3179634 Maybridge4_004013 COc1ccccc1CC(=O)NCc2ccc(cc2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G10 compound treatment 178003.0 20700.0 0.49 148240.0 20000.0 0.54 140285.0 -6063.98881695099 -0.152133562436887 0.5048 0.6798 3064710 Maybridge4_004014 FC(F)(F)c1cc(=O)[nH]c2CCCC(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G11 compound treatment 163151.0 5890.0 0.14 130722.0 2460.0 0.07 159517.0 13168.011183049 0.310401061317706 0.3035 0.8681 3179635 Maybridge4_004015 Cc1nn(nc1CNC(=O)C2CC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G12 compound treatment 164666.0 7410.0 0.18 138889.0 10600.0 0.3 164253.0 17904.011183049 0.415871818843473 0.5157 0.9517 3064711 Maybridge4_004016 FC(F)(F)c1cccc(OCc2ccc(cc2)c3ncns3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G13 compound treatment 152740.0 -4520.0 -0.11 108854.0 -19400.0 -0.61 141181.0 -5167.98881695099 -0.129266481664506 -0.4914 -0.7781 3179636 Maybridge4_004017 Fc1cc(C(=O)NCc2ccco2)c3OCOCc3c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G14 compound treatment 138215.0 -19000.0 -0.5 105594.0 -22700.0 -0.72 125685.0 -20663.988816951 -0.54515697323446 -1.0211 -0.9878 3064712 Maybridge4_004018 Fc1ccc(OC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G15 compound treatment 171062.0 13800.0 0.33 133638.0 5380.0 0.15 144409.0 -1939.98881695099 -0.0480072355892422 0.2514 0.6845 3179637 Maybridge4_004019 COC(=O)C1=NN(C(=O)C1)c2c(C)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G16 compound treatment 173922.0 16700.0 0.4 90079.0 -38200.0 -1.29 144045.0 -2303.98881695099 -0.0570834568624606 -0.5519 -0.4074 1285053 Maybridge4_004020 Fc1ccc(NC(=O)CS(=O)(=O)Nc2ccc(F)cc2Cl)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G17 compound treatment 158852.0 1590.0 0.04 111717.0 -16500.0 -0.51 134850.0 -11498.988816951 -0.293844716368202 -0.4424 -0.7478 3179638 Maybridge4_004021 Clc1ccc(CSCc2ccc(cc2)c3csnn3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G18 compound treatment 135895.0 -21400.0 -0.57 131325.0 3070.0 0.09 157812.0 11463.011183049 0.271661867931078 -0.1216 -0.1906 1173952 Maybridge4_004022 COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G19 compound treatment 176178.0 18900.0 0.45 139877.0 11600.0 0.32 153648.0 7299.01118304901 0.17528075562592 0.5454 0.9434 1587917 Maybridge4_004023 Clc1cc(Cl)cc(c1)C(=O)NCc2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G20 compound treatment 173918.0 16700.0 0.4 126926.0 -1330.0 -0.04 151516.0 5167.01118304901 0.124934021864308 0.278 0.6675 3179639 Maybridge4_004024 Clc1ccc(/C=N/Cc2ccc(s2)c3cccs3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G21 compound treatment 151741.0 -5520.0 -0.14 108418.0 -19800.0 -0.62 137026.0 -9322.98881695099 -0.236480114041046 -0.5766 -0.8477 3064752 Maybridge4_004025 Cc1cc(C(=O)O)c(C)n1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G22 compound treatment 131421.0 -25800.0 -0.7 89860.0 -38400.0 -1.3 117129.0 -29219.988816951 -0.794997497257246 -1.6154 -0.962 1446641 Maybridge4_004026 COc1ccc2ncc3COc4ccc(Cl)cc4-c3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G23 mock treatment 159351.0 2090.0 0.05 139025.0 10800.0 0.3 151457.0 5108.01118304901 0.12353092503529 0.2747 0.8351 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 G24 mock treatment 161718.0 4460.0 0.11 142783.0 14500.0 0.4 169486.0 23137.011183049 0.528892867304185 0.5996 0.8921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H01 compound treatment 143782.0 -13500.0 -0.35 129068.0 810.0 0.02 140942.0 -5406.98881695099 -0.135352659056502 -0.2671 -0.7091 3064753 Maybridge4_004027 CC(=O)Nc1ccccc1OCC(O)CS(=O)(=O)c2ccc(cn2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H02 compound treatment 156542.0 -719.0 -0.02 121824.0 -6430.0 -0.19 146120.0 -228.988816950994 -0.0056347563118397 -0.1241 -0.6454 3064754 Maybridge4_004028 CC(C)c1ccc(C)c2c(C#N)cc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H03 compound treatment 174869.0 17600.0 0.42 134560.0 6300.0 0.18 165370.0 19021.011183049 0.440300757286324 0.5981 0.9461 3064755 Maybridge4_004029 Cc1noc(c1c2nnc(o2)c3cccc(c3)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H04 compound treatment 137148.0 -20100.0 -0.53 115555.0 -12700.0 -0.39 135479.0 -10869.988816951 -0.277175116927572 -0.6922 -0.9669 3064756 Maybridge4_004030 COc1ccc(C/N=C/c2ccc(OC)c(OC)c2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H05 compound treatment 155529.0 -1730.0 -0.04 100587.0 -27700.0 -0.9 129767.0 -16581.988816951 -0.43123729032821 -0.7916 -0.795 3064758 Maybridge4_004031 Clc1ccc(cc1)c2cc[nH]n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H06 compound treatment 174859.0 17600.0 0.42 145952.0 17700.0 0.48 173289.0 26940.011183049 0.608811041761881 0.8702 0.9876 3179640 Maybridge4_004032 COC(=O)Cc1nc(sc1C)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H07 compound treatment 181254.0 24000.0 0.56 129717.0 1460.0 0.04 158015.0 11666.011183049 0.276295999288006 0.5059 0.8109 1266051 Maybridge4_004033 COc1ccc(cc1)S(=O)(=O)C2CS(=O)(=O)CC2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H08 compound treatment 134509.0 -22800.0 -0.61 94207.0 -34100.0 -1.13 115154.0 -31194.988816951 -0.854916522233841 -1.5003 -0.9708 3179641 Maybridge4_004034 COc1cc(cc(c1C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H09 compound treatment 190370.0 33100.0 0.75 133570.0 5310.0 0.15 165547.0 19198.011183049 0.444156423870896 0.7769 0.8779 1103147 Maybridge4_004035 N#Cc1c(nc2SCCn12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H10 compound treatment 212862.0 55600.0 1.19 151727.0 23500.0 0.63 183749.0 37400.011183049 0.819557363220764 1.52 0.9667 3179642 Maybridge4_004036 Brc1cc(Br)cc(c1)C(=O)NC(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H11 compound treatment 188201.0 30900.0 0.71 148622.0 20400.0 0.55 155328.0 8979.01118304901 0.21447313215501 0.8482 0.9226 3064759 Maybridge4_004037 O=S(=O)(/C(=C/c1ccc(s1)C2=CCOc3ccccc23)/C#N)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H12 compound treatment 174560.0 17300.0 0.41 163318.0 35100.0 0.9 170860.0 24511.011183049 0.557977768325507 1.0785 0.9497 1625813 Maybridge4_004038 CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)c(n1)N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H13 compound treatment 149375.0 -7890.0 -0.2 132651.0 4390.0 0.13 140364.0 -5984.98881695099 -0.150111855967438 -0.1306 -0.465 3179643 Maybridge4_004039 CCOC(=O)c1cc(CSc2cccc(c2)C(F)(F)F)c3OCOCc3c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H14 compound treatment 164605.0 7340.0 0.18 135771.0 7510.0 0.21 151940.0 5591.01118304901 0.135001641280209 0.3039 0.9842 3064760 Maybridge4_004040 Cc1ccc(SCCC(=O)N2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H15 compound treatment 162989.0 5730.0 0.14 136002.0 7740.0 0.22 161915.0 15566.011183049 0.364191846556157 0.4175 0.9333 1714044 Maybridge4_004041 O=C1CC(Sc2ccccc2N1)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H16 compound treatment 146100.0 -11200.0 -0.29 130848.0 2590.0 0.07 140199.0 -6149.98881695099 -0.154335626123139 -0.2125 -0.6338 3179644 Maybridge4_004042 CNC(=S)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H17 compound treatment 151541.0 -5720.0 -0.15 114199.0 -14100.0 -0.43 130482.0 -15866.988816951 -0.411616997902619 -0.5702 -0.9298 3064761 Maybridge4_004043 FC(F)(F)c1ccccc1NC(=S)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H18 compound treatment 175567.0 18300.0 0.43 132878.0 4620.0 0.13 139906.0 -6442.98881695099 -0.161847558149636 0.2324 0.4839 3179645 Maybridge4_004044 Cc1ccc(SCc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H19 compound treatment 169293.0 12000.0 0.29 125878.0 -2380.0 -0.07 148603.0 2254.01118304901 0.0550164759589987 0.1587 0.524 3064762 Maybridge4_004045 FC(F)(F)C(CNC(=O)Nc1ccccc1)c2ccc[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H20 compound treatment 163127.0 5870.0 0.14 122477.0 -5780.0 -0.17 127884.0 -18464.988816951 -0.483380879210371 -0.2951 -0.554 3179646 Maybridge4_004046 FC(F)(F)Oc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H21 compound treatment 166867.0 9610.0 0.23 113381.0 -14900.0 -0.46 143384.0 -2964.98881695099 -0.0736212852910204 -0.1721 -0.332 1471144 Maybridge4_004047 Cc1nc(sc1C(=O)Oc2ccc(Cl)cc2)C(=O)Oc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H22 compound treatment 171740.0 14500.0 0.35 139219.0 11000.0 0.31 156996.0 10647.011183049 0.252974137477232 0.5222 0.9921 3179647 Maybridge4_004048 CC(C)(C)C(=O)C(Cc1c(F)cccc1Cl)C(=O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H23 mock treatment 175715.0 18500.0 0.44 151806.0 23500.0 0.63 155446.0 9097.01118304901 0.2172102191812 0.7398 0.9306 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 H24 mock treatment 175192.0 17900.0 0.42 154355.0 26100.0 0.69 166082.0 19733.011183049 0.455785181904108 0.9066 0.9752 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I01 compound treatment 112137.0 -45100.0 -1.31 112584.0 -15700.0 -0.48 120555.0 -25793.988816951 -0.693095613167298 -1.4336 -0.9213 3064764 Maybridge4_004049 Cc1nn(C)c2sc(cc12)C(=O)NC3CCCCNC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I02 compound treatment 124072.0 -33200.0 -0.92 123680.0 -4580.0 -0.14 136012.0 -10336.988816951 -0.263105671110361 -0.762 -0.7873 3179648 Maybridge4_004050 FC(F)(F)c1ccc(cc1)C2N(CCc3sccc23)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I03 compound treatment 143711.0 -13500.0 -0.35 126263.0 -1990.0 -0.06 135682.0 -10666.988816951 -0.271810547404188 -0.3942 -0.8779 3179649 Maybridge4_004051 CC1(C)CCc2cc(ccc2O1)S(=O)(=O)NCc3ccc(cc3)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I04 compound treatment 151064.0 -6200.0 -0.16 129888.0 1630.0 0.05 159485.0 13136.011183049 0.309677797569269 0.115 0.328 3064766 Maybridge4_004052 NNC(=O)c1ncoc1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I05 compound treatment 141376.0 -15900.0 -0.42 120542.0 -7720.0 -0.23 136586.0 -9762.98881695099 -0.248011045020874 -0.5168 -0.9627 3064767 Maybridge4_004053 Cc1cc(C)cc(NC(=O)NCc2csc(n2)c3cccs3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I06 compound treatment 146095.0 -11200.0 -0.29 117540.0 -10700.0 -0.32 156726.0 10377.011183049 0.246769487523054 -0.2111 -0.423 1598083 Maybridge4_004054 NNC(=O)CS(=O)(=O)Cc1ccc(cc1)c2csnn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I07 compound treatment 161818.0 4560.0 0.11 138879.0 10600.0 0.3 159175.0 12826.011183049 0.30266367597157 0.4107 0.937 3179650 Maybridge4_004055 O=C(NCc1ccc2OCCc2c1)c3ccc4nsnc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I08 compound treatment 172469.0 15200.0 0.36 153451.0 25200.0 0.67 200608.0 54259.011183049 1.13372994821726 1.2498 0.9155 1651781 Maybridge4_004056 CC(C)(C)c1csc(n1)c2sccc2COc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I09 compound treatment 158364.0 1100.0 0.03 123614.0 -4640.0 -0.14 147648.0 1299.01118304901 0.0318054376940361 -0.045 -0.3137 3179651 Maybridge4_004057 Cn1nc(cc1C(=O)NCc2ccc(cc2)c3cccs3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I10 compound treatment 148848.0 -8410.0 -0.22 131124.0 2870.0 0.08 135026.0 -11322.988816951 -0.2891731763542 -0.2438 -0.6591 1154669 Maybridge4_004058 Cc1nn(cc1c2nsc(Nc3ccccc3)n2)C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I11 compound treatment 625910.0 469000.0 4.91 283162.0 155000.0 2.86 407444.0 261095.011183049 3.4963967648108 6.5047 0.9752 3179736 Maybridge4_004059 CN1CCOc2cc(ccc12)S(=O)(=O)NCc3nn(nc3C)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I12 compound treatment 179316.0 22100.0 0.52 135004.0 6750.0 0.19 144340.0 -2008.98881695099 -0.0497260509330186 0.3792 0.6869 3064768 Maybridge4_004060 Fc1ccc(NC(=O)NC(=O)c2csc(n2)c3ccc(cc3Cl)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I13 compound treatment 117206.0 -40100.0 -1.14 116036.0 -12200.0 -0.37 121046.0 -25302.988816951 -0.678698629200592 -1.2642 -0.918 3179737 Maybridge4_004061 Fc1cc(C(=O)NCc2ccc(cc2)N3CCOCC3)c4OCOCc4c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I14 compound treatment 124690.0 -32600.0 -0.9 131496.0 3240.0 0.09 130126.0 -16222.988816951 -0.421373746013713 -0.7107 -0.7105 3179738 Maybridge4_004062 Cc1cc(NC(=O)/C(=C/c2cccs2)/c3ccsc3)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I15 compound treatment 144129.0 -13100.0 -0.34 129703.0 1450.0 0.04 142778.0 -3570.98881695099 -0.0888468766730393 -0.2242 -0.6315 3064816 Maybridge4_004063 COC(=O)C/1=NN(C(=O)\C1=N/O)c2c(C)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I16 compound treatment 142275.0 -15000.0 -0.39 129316.0 1060.0 0.03 146844.0 495.011183049006 0.0121519251987474 -0.2015 -0.5125 3064817 Maybridge4_004064 COC(=O)C/1=NN(C(=O)\C1=C/N(C)C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I17 compound treatment 154599.0 -2660.0 -0.07 137832.0 9570.0 0.27 148656.0 2307.01118304901 0.056300404431703 0.1488 0.5272 3064818 Maybridge4_004065 FC(F)(F)c1cc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I18 compound treatment 165537.0 8280.0 0.2 132011.0 3750.0 0.11 159997.0 13648.011183049 0.321232669265448 0.3637 0.9231 3064819 Maybridge4_004066 OC(=O)c1coc2CCC/C(=N\N3CCCCC3)/c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I19 compound treatment 156364.0 -897.0 -0.02 123792.0 -4470.0 -0.13 152028.0 5679.01118304901 0.13708771004372 -0.0099 -0.0517 1604639 Maybridge4_004067 CNC(=S)NCc1ccc(cc1)c2csnn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I20 compound treatment 136880.0 -20400.0 -0.54 129044.0 786.0 0.02 140083.0 -6265.98881695099 -0.15730786593161 -0.3907 -0.6915 3064820 Maybridge4_004068 FC(F)(F)c1cccc(/C=N/Cc2ccc(s2)c3cccs3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I21 compound treatment 192545.0 35300.0 0.79 154778.0 26500.0 0.7 168965.0 22616.011183049 0.517801054749714 1.1623 0.9856 3064821 Maybridge4_004069 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I22 compound treatment 163377.0 6120.0 0.15 132376.0 4120.0 0.12 144329.0 -2019.98881695099 -0.0500001374100401 0.1256 0.6376 3064822 Maybridge4_004070 COc1cc(/C=C\2/N=C(C)OC2=O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I23 mock treatment 189021.0 31800.0 0.72 142006.0 13700.0 0.38 155366.0 9017.01118304901 0.215354790795446 0.7606 0.9011 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 I24 mock treatment 159116.0 1860.0 0.05 130302.0 2040.0 0.06 153216.0 6867.01118304901 0.165134651894242 0.1559 0.8601 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J01 compound treatment 152714.0 -4550.0 -0.12 111183.0 -17100.0 -0.53 134791.0 -11557.988816951 -0.295412004816166 -0.5427 -0.8793 3064823 Maybridge4_004071 CSc1cc(n[nH]1)c2nccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J02 compound treatment 139620.0 -17600.0 -0.47 114765.0 -13500.0 -0.41 127908.0 -18440.988816951 -0.482711929261626 -0.7854 -0.9978 3179739 Maybridge4_004072 CC(C)c1ccc(C)c2c(/C=C(/C#N)\S(=O)(=O)C)cc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J03 compound treatment 172286.0 15000.0 0.36 130615.0 2360.0 0.07 148306.0 1957.01118304901 0.0478134321578762 0.2737 0.744 3064824 Maybridge4_004073 Nc1nc2c(c(sc2s1)C(F)(F)F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J04 compound treatment 100430.0 -56800.0 -1.72 79364.0 -48900.0 -1.74 97819.0 -48529.988816951 -1.421210391683 -2.8173 -0.996 3179740 Maybridge4_004074 NC(=S)Nc1ccc(cc1Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J05 compound treatment 143199.0 -14100.0 -0.37 107400.0 -20900.0 -0.66 125335.0 -21013.988816951 -0.555078550978079 -0.9113 -0.9748 3179741 Maybridge4_004075 COC(=O)c1sc(c(c1S(=O)(=O)N2CCOCC2)c3ccccc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J06 compound treatment 146828.0 -10400.0 -0.27 126001.0 -2260.0 -0.07 143338.0 -3010.98881695099 -0.0747748764893536 -0.2365 -0.8249 3064825 Maybridge4_004076 CC(C)N(C(C)C)C(=O)c1ccc(cc1)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J07 compound treatment 137676.0 -19600.0 -0.52 124517.0 -3740.0 -0.11 139966.0 -6382.98881695099 -0.16030807465179 -0.4561 -0.8221 1125107 Maybridge4_004077 Clc1snnc1CN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J08 compound treatment 149846.0 -7410.0 -0.19 123906.0 -4350.0 -0.13 130670.0 -15678.988816951 -0.406474317840593 -0.4181 -0.8964 3179742 Maybridge4_004078 Clc1ccc(Sc2ccc(C#N)cn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J09 compound treatment 161178.0 3920.0 0.1 120359.0 -7900.0 -0.24 147110.0 761.011183049006 0.018665647745369 -0.0699 -0.2731 3179743 Maybridge4_004079 COc1cc(cc(OC)c1OC)C(=O)OC(Cc2ccccc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J10 compound treatment 154803.0 -2460.0 -0.06 122994.0 -5260.0 -0.16 141360.0 -4988.98881695099 -0.124714581963217 -0.1976 -0.9459 1420510 Maybridge4_004080 NC(=S)c1nc(oc1N)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J11 compound treatment 157538.0 277.0 0.01 128155.0 -103.0 0.0 141032.0 -5316.98881695099 -0.133059650651498 -0.0746 -0.5594 3064826 Maybridge4_004081 CCOC(=O)Cc1csc(n1)c2ncc(cc2Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J12 compound treatment 164475.0 7210.0 0.18 131887.0 3630.0 0.1 169205.0 22856.011183049 0.522914870487906 0.4636 0.8256 1571322 Maybridge4_004082 CCN(CC)c1ccc(NC(=O)C2CCCCC2)c(n1)N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J13 compound treatment 159494.0 2230.0 0.06 119714.0 -8540.0 -0.26 131669.0 -14679.988816951 -0.379259523071882 -0.3349 -0.7265 3064827 Maybridge4_004083 CC(C)(C)Cc1nc(no1)C2(CC2)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J14 compound treatment 136390.0 -20900.0 -0.56 114689.0 -13600.0 -0.41 133104.0 -13244.988816951 -0.340495532122594 -0.7572 -0.9797 3179744 Maybridge4_004084 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J15 compound treatment 166469.0 9210.0 0.22 127608.0 -650.0 -0.02 146078.0 -270.988816950994 -0.00666917498961092 0.1142 0.5092 1672501 Maybridge4_004085 O=C(NC(=O)N1CCCC1)C2CCN(CC2)c3cnc4ccccc4n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J16 compound treatment 137352.0 -19900.0 -0.53 117723.0 -10500.0 -0.32 140312.0 -6036.98881695099 -0.1514424789353 -0.5765 -0.9072 3064828 Maybridge4_004086 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J17 compound treatment 252568.0 95300.0 1.85 162734.0 34500.0 0.89 224943.0 78594.011183049 1.53934792700235 2.4664 0.9628 1716306 Maybridge4_004087 O=C(C1CCN(CC1)C(=O)c2ccco2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J18 compound treatment 166262.0 9000.0 0.22 137471.0 9210.0 0.26 152531.0 6182.01118304901 0.148988888477552 0.3614 0.9773 1727489 Maybridge4_004088 Cc1ccc(F)cc1N2CC(CC2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J19 compound treatment 150666.0 -6590.0 -0.17 124228.0 -4030.0 -0.12 139509.0 -6839.98881695099 -0.172049469041249 -0.2648 -0.9877 3179745 Maybridge4_004089 Clc1ccc(/C=C/2\COC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J20 compound treatment 149706.0 -7550.0 -0.19 120576.0 -7680.0 -0.23 136281.0 -10067.988816951 -0.25602435893475 -0.3917 -0.9935 1700558 Maybridge4_004090 CC(C)(C)c1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J21 compound treatment 156733.0 -528.0 -0.01 126994.0 -1260.0 -0.04 155592.0 9243.01118304901 0.220593948605366 0.0985 0.4395 3064829 Maybridge4_004091 Fc1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J22 compound treatment 155059.0 -2200.0 -0.06 119903.0 -8350.0 -0.25 143640.0 -2708.98881695099 -0.0672077232692344 -0.2153 -0.8122 3064830 Maybridge4_004092 CC(C)(C)c1nnc(o1)c2cccc(NS(=O)(=O)c3ccc(s3)c4ccon4)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J23 mock treatment 168557.0 11300.0 0.27 138200.0 9940.0 0.28 144146.0 -2202.98881695099 -0.054562864684606 0.2864 0.7284 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 J24 mock treatment 179948.0 22700.0 0.53 140369.0 12100.0 0.34 176180.0 29831.011183049 0.668360702860313 0.8857 0.9663 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K01 compound treatment 163116.0 5860.0 0.14 121939.0 -6320.0 -0.19 140331.0 -6017.98881695099 -0.150956235955737 -0.1128 -0.4021 3179746 Maybridge4_004093 Clc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K02 compound treatment 134937.0 -22300.0 -0.6 110917.0 -17300.0 -0.54 131564.0 -14784.988816951 -0.382111063718211 -0.8765 -0.9842 3179747 Maybridge4_004094 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc(c2)c3nnco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K03 compound treatment 173512.0 16300.0 0.39 124056.0 -4200.0 -0.12 146121.0 -227.988816950994 -0.00561013077214561 0.1482 0.3654 3064831 Maybridge4_004095 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(nc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K04 compound treatment 183708.0 26400.0 0.61 120849.0 -7410.0 -0.22 163140.0 16791.011183049 0.39136276660558 0.4508 0.5945 1348923 Maybridge4_004096 Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K05 compound treatment 170958.0 13700.0 0.33 114460.0 -13800.0 -0.42 140191.0 -6157.98881695099 -0.154540533879264 -0.1437 -0.2582 3179748 Maybridge4_004097 Cc1cc(c(C)o1)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K06 compound treatment 157698.0 437.0 0.01 147206.0 18900.0 0.51 184708.0 38359.011183049 0.838244038538427 0.7868 0.8003 1281685 Maybridge4_004098 NC(=O)c1cnc2SCCn2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K07 compound treatment 155429.0 -1830.0 -0.05 105799.0 -22500.0 -0.71 143467.0 -2881.98881695099 -0.0715406956857669 -0.4789 -0.6679 3064832 Maybridge4_004099 COc1ccc(cc1)C(=O)NCc2ccc3OCCc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K08 compound treatment 165547.0 8290.0 0.2 124612.0 -3650.0 -0.11 153007.0 6658.01118304901 0.160215933078466 0.147 0.5268 3179749 Maybridge4_004100 CC(C)(C)c1csc(n1)c2sccc2CS(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K09 compound treatment 154370.0 -2890.0 -0.07 123383.0 -4870.0 -0.14 151489.0 5140.01118304901 0.124291992842537 -0.0534 -0.2623 3179750 Maybridge4_004101 COc1ccccc1CC(=O)NCc2nn(nc2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K10 compound treatment 149146.0 -8110.0 -0.21 94899.0 -33400.0 -1.11 134926.0 -11422.988816951 -0.291826769671549 -0.9276 -0.7971 3064834 Maybridge4_004102 FC(F)(F)c1ccc(SCCS(=O)(=O)CCSc2ccc(cn2)C(F)(F)F)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K11 compound treatment 164329.0 7070.0 0.17 139641.0 11400.0 0.32 156294.0 9945.01118304901 0.236820001706128 0.4193 0.9715 3179751 Maybridge4_004103 Cc1noc(C)c1S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K12 compound treatment 164385.0 7120.0 0.17 152729.0 24500.0 0.65 167281.0 20932.011183049 0.481708980780398 0.7543 0.9108 3064714 Maybridge4_004104 OC(=O)c1ncoc1c2cccc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K13 compound treatment 126260.0 -31000.0 -0.85 88557.0 -39700.0 -1.36 116188.0 -30160.988816951 -0.823437251840664 -1.7511 -0.9722 1121050 Maybridge4_004105 CCOC(=O)c1c(NC(=O)C)nc(SC)n1Cc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K14 compound treatment 141117.0 -16100.0 -0.42 116631.0 -11600.0 -0.35 132225.0 -14123.988816951 -0.364194481415921 -0.6585 -0.9967 3179752 Maybridge4_004106 FC(F)(F)c1ccc(SC(=O)/C(=C\c2cccs2)/c3ccsc3)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K15 compound treatment 179670.0 22400.0 0.52 133343.0 5090.0 0.14 127131.0 -19217.988816951 -0.504426751243495 0.0945 0.1275 3064716 Maybridge4_004107 CCOC(=O)c1n[nH]c(=S)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K16 compound treatment 176764.0 19500.0 0.46 105462.0 -22800.0 -0.72 150176.0 3827.01118304901 0.0929350987782399 -0.099 -0.1148 3179753 Maybridge4_004108 COC(=O)c1nn(c2ccccc2)c3oc(=O)cc(C)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K17 compound treatment 173512.0 16300.0 0.39 123158.0 -5100.0 -0.15 146427.0 78.0111830490059 0.00191769845064087 0.137 0.3303 3064717 Maybridge4_004109 CC(C)(C)S(=O)(=O)/C(=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K18 compound treatment 158481.0 1220.0 0.03 158820.0 30600.0 0.8 188164.0 41815.011183049 0.904740262729184 0.9997 0.8291 3179754 Maybridge4_004110 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4cccc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K19 compound treatment 160478.0 3220.0 0.08 106004.0 -22300.0 -0.7 145177.0 -1171.98881695099 -0.028928832528325 -0.3778 -0.5321 3064769 Maybridge4_004111 CC1=NN(C(=O)C1)c2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K20 compound treatment 167596.0 10300.0 0.25 134693.0 6440.0 0.18 131436.0 -14912.988816951 -0.3855900388967 0.027 0.0546 1351476 Maybridge4_004112 Fc1ccccc1NC(=O)NCc2sccc2COc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K21 compound treatment 155705.0 -1560.0 -0.04 131918.0 3660.0 0.1 158399.0 12050.011183049 0.285045879503936 0.2026 0.6616 3064771 Maybridge4_004113 CCCC1N(CCc2sccc12)C(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K22 compound treatment 143003.0 -14300.0 -0.37 115333.0 -12900.0 -0.39 128576.0 -17772.988816951 -0.464138063872436 -0.7103 -0.9954 3179755 Maybridge4_004114 COc1cc(/C=C(\NC(=O)C)/C(=O)O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K23 mock treatment 143711.0 -13500.0 -0.35 109790.0 -18500.0 -0.58 137026.0 -9322.98881695099 -0.236480114041046 -0.6726 -0.9401 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 K24 mock treatment 159798.0 2540.0 0.06 141557.0 13300.0 0.37 158549.0 12200.011183049 0.28845807225895 0.4151 0.8803 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L01 compound treatment 148005.0 -9260.0 -0.24 128926.0 668.0 0.02 141397.0 -4951.98881695099 -0.12377436550355 -0.1975 -0.7352 3064772 Maybridge4_004115 FC(F)(F)c1sc(cc1c2ccccc2)C(=O)Oc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L02 compound treatment 156723.0 -538.0 -0.01 119009.0 -9250.0 -0.28 141656.0 -4692.98881695099 -0.117199352983466 -0.236 -0.7812 3179756 Maybridge4_004116 NC(=S)c1ccc(s1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L03 compound treatment 168716.0 11500.0 0.28 135108.0 6850.0 0.19 162221.0 15872.011183049 0.370998357633562 0.4855 0.9682 3179757 Maybridge4_004117 COc1ccc(SCc2nsc(Sc3ccc(OC)cc3)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L04 compound treatment 163174.0 5910.0 0.14 134631.0 6370.0 0.18 154903.0 8554.01118304901 0.204597961715484 0.3061 0.9905 3064773 Maybridge4_004118 OC(=O)c1c-2c(CSc3ccc(Cl)cc32)nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L05 compound treatment 174470.0 17200.0 0.41 132764.0 4510.0 0.13 143503.0 -2845.98881695099 -0.0706386272417304 0.269 0.6205 3179758 Maybridge4_004119 CSC(=N)Nc1csc(c1c2ccccc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L06 compound treatment 177271.0 20000.0 0.47 119829.0 -8430.0 -0.25 130689.0 -15659.988816951 -0.405954953461932 -0.1086 -0.1619 3179759 Maybridge4_004120 O=C/1Nc2ccccc2\C1=C/c3ccccc3N4CCN(Cc5ccccc5)CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L07 compound treatment 173511.0 16300.0 0.39 131866.0 3610.0 0.1 154317.0 7968.01118304901 0.190937992106896 0.3929 0.8868 3064774 Maybridge4_004121 NC(=S)c1cc(c(s1)C(F)(F)F)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L08 compound treatment 171569.0 14300.0 0.34 126899.0 -1360.0 -0.04 136040.0 -10308.988816951 -0.26236797717987 0.0231 0.0533 3064775 Maybridge4_004122 CCOC(=O)Cc1c(C#N)c(N)sc1C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L09 compound treatment 184029.0 26800.0 0.62 136762.0 8500.0 0.24 150733.0 4384.01118304901 0.106269757696426 0.5559 0.829 3179760 Maybridge4_004123 FC(F)(F)C(Cc1ccccc1)OC(=O)c2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L10 compound treatment 175197.0 17900.0 0.42 145624.0 17400.0 0.47 158840.0 12491.011183049 0.295068571959886 0.6886 0.9826 3064776 Maybridge4_004124 CC(C)(C)c1ccc(s1)C(=O)Nc2ccc(cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L11 compound treatment 175158.0 17900.0 0.42 145232.0 17000.0 0.46 165122.0 18773.011183049 0.434891424529396 0.763 0.9993 3178169 Maybridge4_004125 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)CSc4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L12 compound treatment 145183.0 -12100.0 -0.31 138797.0 10500.0 0.29 155791.0 9442.01118304901 0.225200974579836 0.1193 0.2461 3178170 Maybridge4_004126 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4cccs4)cn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L13 compound treatment 141330.0 -15900.0 -0.42 132345.0 4090.0 0.12 132302.0 -14046.988816951 -0.362112704971069 -0.3828 -0.6774 3064777 Maybridge4_004127 FC(F)(F)c1ccnc(c1)c2ccc(s2)S(=O)(=O)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L14 compound treatment 154659.0 -2600.0 -0.07 131769.0 3510.0 0.1 149654.0 3305.01118304901 0.0803946615722136 0.0667 0.462 3064778 Maybridge4_004128 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)C(F)(F)F)C(=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L15 compound treatment 203340.0 46100.0 1.01 163021.0 34800.0 0.89 195486.0 49137.011183049 1.04139463937616 1.6992 0.9979 3178171 Maybridge4_004129 Cc1onc(c1NC(=O)OCCOc2cc(ccn2)C(F)(F)F)c3c(Cl)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L16 compound treatment 154360.0 -2900.0 -0.07 129033.0 775.0 0.02 136161.0 -10187.988816951 -0.25918170445481 -0.1788 -0.6618 3178172 Maybridge4_004130 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L17 compound treatment 198160.0 40900.0 0.91 155138.0 26900.0 0.71 161139.0 14790.011183049 0.346872813898496 1.1336 0.9425 1466123 Maybridge4_004131 Clc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L18 compound treatment 164334.0 7070.0 0.17 137405.0 9150.0 0.26 145447.0 -901.988816950994 -0.0222444964372629 0.2351 0.7578 3178173 Maybridge4_004132 CS(=O)(=O)/C(=C/c1cccn1c2ccc(OC(F)(F)F)cc2)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L19 compound treatment 165796.0 8540.0 0.21 130478.0 2220.0 0.06 137049.0 -9299.98881695099 -0.235878308780183 0.0205 0.064 3064779 Maybridge4_004133 Clc1ccc(C(=O)n2cc3COCCc3n2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L20 compound treatment 161271.0 4010.0 0.1 131042.0 2780.0 0.08 140555.0 -5793.98881695099 -0.145228356170048 0.0194 0.1004 3178174 Maybridge4_004134 CC(C)(C)c1cc(n(n1)c2ccc(cc2)C(=O)NN)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L21 compound treatment 160335.0 3070.0 0.08 135514.0 7260.0 0.21 154249.0 7900.01118304901 0.189349572624994 0.2716 0.9388 3064780 Maybridge4_004135 OC(=O)CCc1ccc(Cl)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L22 compound treatment 301984.0 145000.0 2.51 217016.0 88800.0 1.94 166153.0 19804.011183049 0.457325578553698 2.8357 0.8838 1339700 Maybridge4_004136 Cc1onc(c1c2nc(CSc3nc4ccccc4[nH]3)no2)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L23 mock treatment 169972.0 12700.0 0.31 148852.0 20600.0 0.56 153737.0 7388.01118304901 0.177367563455406 0.5991 0.9107 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 L24 mock treatment 164932.0 7670.0 0.19 166182.0 37900.0 0.96 166393.0 20044.011183049 0.462527606629403 0.9319 0.8581 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M01 compound treatment 121162.0 -36100.0 -1.01 114088.0 -14200.0 -0.43 200314.0 53965.011183049 1.12850002505 -0.1838 -0.1166 3178175 Maybridge4_004137 CCc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M02 compound treatment 116275.0 -41000.0 -1.17 115921.0 -12300.0 -0.38 130375.0 -15973.988816951 -0.414546958350707 -1.1313 -0.8727 3064835 Maybridge4_004138 CC/1Sc2ccc(Cl)cc2C(=O)\C1=C\N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M03 compound treatment 138393.0 -18900.0 -0.5 127929.0 -329.0 -0.01 143265.0 -3083.98881695099 -0.076606298294811 -0.3381 -0.669 3178176 Maybridge4_004139 O=S(=O)(N(Cc1ccccn1)Cc2ccccn2)c3ccc(nc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M04 compound treatment 152755.0 -4510.0 -0.11 135288.0 7030.0 0.2 148114.0 1765.01118304901 0.0431494996992219 0.0739 0.317 3064836 Maybridge4_004140 Cn1cnnc1SCc2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M05 compound treatment 135573.0 -21700.0 -0.58 126886.0 -1370.0 -0.04 136764.0 -9584.98881695099 -0.243342103682775 -0.4981 -0.791 3178177 Maybridge4_004141 O=C(N1CCCCCC1)c2ccc(nc2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M06 compound treatment 154214.0 -3050.0 -0.08 131587.0 3330.0 0.1 163997.0 17648.011183049 0.410249396052688 0.2477 0.5785 3064837 Maybridge4_004142 COC(=O)c1cc(C)cc(=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M07 compound treatment 155735.0 -1530.0 -0.04 123746.0 -4510.0 -0.13 148965.0 2616.01118304901 0.0637771462453724 -0.0622 -0.4074 3064839 Maybridge4_004143 Fc1ccc(cc1F)S(=O)(=O)NCc2ccc3OCCc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M08 compound treatment 146835.0 -10400.0 -0.27 132515.0 4260.0 0.12 147331.0 982.011183049006 0.0240688110122366 -0.071 -0.2399 1167482 Maybridge4_004144 Cc1nc(C)c(o1)c2ccnc(n2)C3(CC4CC5CC(C4)C3)C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M09 compound treatment 162001.0 4740.0 0.12 131294.0 3040.0 0.09 143888.0 -2460.98881695099 -0.06100495082189 0.0824 0.5221 3178178 Maybridge4_004145 CN(C)c1ccc(cc1)C(=O)NCc2nn(nc2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M10 compound treatment 155960.0 -1300.0 -0.03 136284.0 8030.0 0.23 142532.0 -3816.98881695099 -0.095045077847238 0.0569 0.2299 1335790 Maybridge4_004146 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M11 compound treatment 152402.0 -4860.0 -0.12 130714.0 2460.0 0.07 143690.0 -2658.98881695099 -0.0659563441542915 -0.0683 -0.4367 3178179 Maybridge4_004147 COc1ccc(OC)c(c1)S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M12 compound treatment 157236.0 -24.6 0.0 127520.0 -738.0 -0.02 151528.0 5179.01118304901 0.125219332280375 0.0595 0.4687 3064841 Maybridge4_004148 CN(C)c1c(/C=C(/C#N)\S(=O)(=O)C)cc(/C=C(/C#N)\S(=O)(=O)C)c(N(C)C)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M13 compound treatment 122342.0 -34900.0 -0.98 108427.0 -19800.0 -0.62 130202.0 -16146.988816951 -0.419288810494471 -1.1643 -0.9462 3178180 Maybridge4_004149 CSc1nsc(SC)c1C(=O)NC(=O)N2CCSCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M14 compound treatment 130603.0 -26700.0 -0.72 118216.0 -10000.0 -0.3 126878.0 -19470.988816951 -0.511523078368646 -0.8882 -0.9481 1166894 Maybridge4_004150 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)N3CCSCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M15 compound treatment 138868.0 -18400.0 -0.49 125268.0 -2990.0 -0.09 138450.0 -7898.98881695099 -0.199396944864683 -0.4465 -0.8381 3064844 Maybridge4_004151 COC(=O)c1sc(cc1CS(=O)(=O)c2cc(C)c(Cl)cc2C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M16 compound treatment 146038.0 -11200.0 -0.29 131171.0 2910.0 0.08 138195.0 -8153.98881695099 -0.206011285530937 -0.238 -0.6515 3178181 Maybridge4_004152 Sc1nccc(n1)c2ccc(s2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M17 compound treatment 104051.0 -53200.0 -1.59 88393.0 -39900.0 -1.36 99946.0 -46402.988816951 -1.34754743744563 -2.4804 -0.9971 1462127 Maybridge4_004153 Fc1ccc(C(=O)Nc2ccc(cc2)c3cnco3)c(F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M18 compound treatment 171982.0 14700.0 0.35 135227.0 6970.0 0.2 159432.0 13083.011183049 0.308479573391454 0.4948 0.9751 3178182 Maybridge4_004154 Cc1ccccc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M19 compound treatment 147936.0 -9320.0 -0.24 119453.0 -8800.0 -0.26 153554.0 7205.01118304901 0.173075422792769 -0.1909 -0.4816 1245747 Maybridge4_004155 Clc1ccc(cc1)C2=NCCc3sccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M20 compound treatment 158243.0 982.0 0.02 137368.0 9110.0 0.26 146882.0 533.011183049006 0.0130831514604988 0.1693 0.6582 3178183 Maybridge4_004156 Clc1ccc(OCc2ccsc2Cn3cccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M21 compound treatment 161393.0 4130.0 0.1 129071.0 813.0 0.02 149859.0 3510.01118304901 0.0853246008318739 0.1216 0.9016 1431141 Maybridge4_004157 CCCC1N(CCc2sccc12)C(=O)c3cc(OC)cc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M22 compound treatment 153017.0 -4240.0 -0.11 148115.0 19900.0 0.54 149367.0 3018.01118304901 0.0734817329168081 0.2903 0.5258 3178184 Maybridge4_004158 Clc1ccc(SC(=O)c2ccc(s2)c3cccs3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M23 mock treatment 159657.0 2400.0 0.06 136937.0 8680.0 0.24 155900.0 9551.01118304901 0.227721958370334 0.3066 0.9045 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 M24 mock treatment 154016.0 -3240.0 -0.08 132865.0 4610.0 0.13 159878.0 13529.011183049 0.318550361743507 0.2126 0.6003 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N01 compound treatment 157677.0 416.0 0.01 117870.0 -10400.0 -0.31 128520.0 -17828.988816951 -0.465691807963126 -0.444 -0.7906 3064890 Maybridge4_004159 C/C(=N\O)/c1cc(c(s1)C(F)(F)F)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N02 compound treatment 136722.0 -20500.0 -0.55 108666.0 -19600.0 -0.61 126841.0 -19507.988816951 -0.512561944986559 -0.9659 -0.9972 3178185 Maybridge4_004160 CC(C)(C)c1csc(n1)c2ccc(s2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N03 compound treatment 146029.0 -11200.0 -0.29 113318.0 -14900.0 -0.46 131741.0 -14607.988816951 -0.377305380895288 -0.6506 -0.9835 3064891 Maybridge4_004161 FC(F)(F)c1sc(COC(=O)Nc2ccccc2)cc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N04 compound treatment 155165.0 -2100.0 -0.05 123138.0 -5120.0 -0.15 143560.0 -2788.98881695099 -0.0692107924045553 -0.1578 -0.9034 3178186 Maybridge4_004162 FC(F)(F)c1ccc(Cl)c(c1)c2ccc(o2)C(C3C(=O)CCCC3=O)C4C(=O)CCCC4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N05 compound treatment 171914.0 14700.0 0.35 130603.0 2350.0 0.07 144417.0 -1931.98881695099 -0.0478080033411729 0.2134 0.5935 3064893 Maybridge4_004163 COc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N06 compound treatment 159418.0 2160.0 0.05 121241.0 -7020.0 -0.21 144543.0 -1805.98881695099 -0.0446714838399504 -0.1157 -0.5247 3178187 Maybridge4_004164 Cc1noc(C)c1C(=O)n2cc3CSc4ccc(F)cc4-c3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N07 compound treatment 140003.0 -17300.0 -0.45 113978.0 -14300.0 -0.44 126297.0 -20051.988816951 -0.527867525134246 -0.82 -0.9966 3064894 Maybridge4_004165 FC(F)(F)/C(=C(\C#N)/c1ccccc1)/Oc2ccc(C#N)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N08 compound treatment 194722.0 37500.0 0.84 135454.0 7200.0 0.2 162074.0 15725.011183049 0.367730174905608 0.8141 0.8676 3178188 Maybridge4_004166 Cc1oc(N)c(c1C)S(=O)(=O)/C(=C/c2cc(Cl)cc(Cl)c2)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N09 compound treatment 159995.0 2730.0 0.07 121274.0 -6980.0 -0.21 147906.0 1557.01118304901 0.0380903159408313 -0.0591 -0.2662 3178189 Maybridge4_004167 CCOC(=O)c1ccc2C(=O)/C(=C/c3ccc(Cl)cc3Cl)/CCc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N10 compound treatment 176296.0 19000.0 0.45 138156.0 9900.0 0.28 150834.0 4485.01118304901 0.108682578137539 0.4818 0.8947 1967416 Maybridge4_004168 OC(=O)CCC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N11 compound treatment 166520.0 9260.0 0.22 143650.0 15400.0 0.42 142715.0 -3633.98881695099 -0.0904332551671532 0.3214 0.66 3064896 Maybridge4_004169 Clc1ccc(SCc2csc(n2)c3ccsc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N12 compound treatment 171425.0 14200.0 0.34 130576.0 2320.0 0.07 155394.0 9045.01118304901 0.216004297912455 0.3588 0.881 3178190 Maybridge4_004170 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)/C=C/c4ccccc4)cn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N13 compound treatment 146903.0 -10400.0 -0.27 110955.0 -17300.0 -0.54 117798.0 -28550.988816951 -0.774897817452772 -0.9115 -0.9303 3064897 Maybridge4_004171 CN(C)/C=N/C(=S)N1CCOCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N14 compound treatment 145371.0 -11900.0 -0.31 116041.0 -12200.0 -0.37 126739.0 -19609.988816951 -0.515427255281046 -0.6898 -0.977 3178191 Maybridge4_004172 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCc4c([nH]c5ccccc45)C3C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N15 compound treatment 151609.0 -5650.0 -0.14 111857.0 -16400.0 -0.51 133785.0 -12563.988816951 -0.32223346272098 -0.5617 -0.9092 1192815 Maybridge4_004173 O=C(NC(=S)Nc1ccncc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N16 compound treatment 150897.0 -6360.0 -0.16 124546.0 -3710.0 -0.11 133554.0 -12794.988816951 -0.328418488462936 -0.3461 -0.9059 3064898 Maybridge4_004174 CS(=O)(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N17 compound treatment 160443.0 3180.0 0.08 120705.0 -7550.0 -0.23 137018.0 -9330.98881695099 -0.236689459652653 -0.2215 -0.6587 1131475 Maybridge4_004175 Clc1ccc(NC(=O)N2CCC(CC2)C(=O)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N18 compound treatment 163904.0 6640.0 0.16 139780.0 11500.0 0.32 161453.0 15104.011183049 0.353890832102423 0.4832 0.958 1346023 Maybridge4_004176 Cc1ccc(cc1)S(=O)(=O)NC(=O)Oc2ccc(cc2)c3csnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N19 compound treatment 144977.0 -12300.0 -0.32 117045.0 -11200.0 -0.34 136316.0 -10032.988816951 -0.255103952683482 -0.5272 -0.9931 3178192 Maybridge4_004177 S=C(SCc1ncon1)N2CCSCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N20 compound treatment 154357.0 -2900.0 -0.07 97861.0 -30400.0 -1.0 135336.0 -11012.988816951 -0.280958569463412 -0.7795 -0.7513 3178193 Maybridge4_004178 Cc1ccc(C)n1CCSCc2c(C)cc(C)cc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N21 compound treatment 157608.0 347.0 0.01 130899.0 2640.0 0.08 143991.0 -2357.98881695099 -0.0584317913065171 0.0151 0.1569 1202142 Maybridge4_004179 CCOC(=O)c1c(C)nn(c1C)c2ncccc2NC(=O)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N22 compound treatment 180978.0 23700.0 0.55 157575.0 29300.0 0.77 162052.0 15703.011183049 0.367240802842096 0.9735 0.9602 1591050 Maybridge4_004180 CCOC(=O)c1[nH]c2ccc(cc2c1CCC(=O)O)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N23 mock treatment 180785.0 23500.0 0.55 148410.0 20200.0 0.54 150878.0 4529.01118304901 0.109733216143061 0.6936 0.8896 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 N24 mock treatment 172938.0 15700.0 0.37 136209.0 7950.0 0.22 162273.0 15924.011183049 0.372153736705228 0.5597 0.9773 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O01 compound treatment 138909.0 -18400.0 -0.48 117573.0 -10700.0 -0.32 132649.0 -13699.988816951 -0.352744936818607 -0.6702 -0.9839 3178270 Maybridge4_004181 COc1cc2CCN(Cc2cc1OC)C(=O)c3sc(nc3C)c4cnccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O02 compound treatment 127633.0 -29600.0 -0.81 110321.0 -17900.0 -0.56 127106.0 -19242.988816951 -0.505127404758589 -1.0832 -0.9777 1317839 Maybridge4_004182 CC(C)(C)c1ccc(s1)C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O03 compound treatment 146752.0 -10500.0 -0.27 103852.0 -24400.0 -0.78 115092.0 -31256.988816951 -0.856811733601034 -1.1013 -0.9256 3064900 Maybridge4_004183 COc1ccc(cc1)n2ncc(C(=O)Nc3ccc4nccnc4c3)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O04 compound treatment 162638.0 5380.0 0.13 112338.0 -15900.0 -0.49 140608.0 -5740.98881695099 -0.143874356892963 -0.2906 -0.5496 3178271 Maybridge4_004184 N/C(=N/O)/c1cnc2SCCn2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O05 compound treatment 173743.0 16500.0 0.39 120388.0 -7870.0 -0.24 137817.0 -8531.98881695099 -0.215837088255584 -0.0345 -0.0683 3178272 Maybridge4_004185 O=C(N1CCSCC1)c2ccc(nc2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O06 compound treatment 167498.0 10200.0 0.25 143144.0 14900.0 0.41 177136.0 30787.011183049 0.687829360621048 0.7764 0.9267 3064901 Maybridge4_004186 NC(=S)c1ccc(cc1Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O07 compound treatment 168874.0 11600.0 0.28 123526.0 -4730.0 -0.14 154678.0 8329.01118304901 0.199359117975144 0.1959 0.5282 3178273 Maybridge4_004187 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3ccc(nc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O08 compound treatment 159478.0 2220.0 0.05 117775.0 -10500.0 -0.32 131388.0 -14960.988816951 -0.386895451745164 -0.3745 -0.7445 3064932 Maybridge4_004188 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)C)c(F)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O09 compound treatment 182772.0 25500.0 0.59 139505.0 11200.0 0.31 164498.0 18149.011183049 0.421244364604777 0.765 0.9682 3178274 Maybridge4_004189 Cc1nn(nc1CNC(=O)c2cccs2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O10 compound treatment 170541.0 13300.0 0.32 132857.0 4600.0 0.13 156913.0 10564.011183049 0.251067908130807 0.4045 0.9492 3178275 Maybridge4_004190 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NC2=NCCS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O11 compound treatment 141098.0 -16200.0 -0.42 116158.0 -12100.0 -0.37 133993.0 -12355.988816951 -0.316672665334181 -0.6401 -0.993 3064933 Maybridge4_004191 Cc1noc(C)c1NC(=O)NCc2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O12 compound treatment 166187.0 8930.0 0.22 142758.0 14500.0 0.4 166101.0 19752.011183049 0.456197466263009 0.619 0.9615 3064934 Maybridge4_004192 NNC(=O)c1cc2sccc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O13 compound treatment 140382.0 -16900.0 -0.44 101949.0 -26300.0 -0.85 133436.0 -12912.988816951 -0.331581736330676 -0.937 -0.9254 3178276 Maybridge4_004193 CSc1nsc(SC)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O14 compound treatment 141224.0 -16000.0 -0.42 108701.0 -19600.0 -0.61 136638.0 -9710.98881695099 -0.246646499993339 -0.739 -0.9438 1408005 Maybridge4_004194 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)Nc3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O15 compound treatment 162451.0 5190.0 0.13 119451.0 -8810.0 -0.26 220421.0 74072.011183049 1.46783188165223 0.7684 0.5133 3064936 Maybridge4_004195 COC(=O)c1sc(cc1CS(=O)(=O)c2ccccn2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O16 compound treatment 153603.0 -3660.0 -0.09 144332.0 16100.0 0.44 134890.0 -11458.988816951 -0.292782508210945 0.0318 0.0593 3178277 Maybridge4_004196 COc1ccc(cc1OC)S(=O)(=O)n2nccc2c3ccc(s3)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O17 compound treatment 142777.0 -14500.0 -0.38 109963.0 -18300.0 -0.57 125921.0 -20427.988816951 -0.538480906264408 -0.8583 -0.9859 3064939 Maybridge4_004197 Clc1ccc(NC(=S)Nc2ccc(cc2)c3csnn3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O18 compound treatment 203296.0 46000.0 1.01 142948.0 14700.0 0.4 182655.0 36306.011183049 0.798113548912209 1.2758 0.9469 3178278 Maybridge4_004198 Clc1cccc(Cl)c1C(=O)NCc2ccc(s2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O19 compound treatment 162900.0 5640.0 0.14 118927.0 -9330.0 -0.28 149476.0 3127.01118304901 0.0761087158771118 -0.0382 -0.1188 3064941 Maybridge4_004199 CNC(=S)N1CCc2sccc2C1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O20 compound treatment 174967.0 17700.0 0.42 129716.0 1460.0 0.04 149242.0 2893.01118304901 0.070466850193418 0.3069 0.7188 3178279 Maybridge4_004200 CS/C(=N\C#N)/NCc1sccc1COc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O21 compound treatment 165628.0 8370.0 0.2 124992.0 -3270.0 -0.1 144257.0 -2091.98881695099 -0.0517946501554955 0.0322 0.1394 1659450 Maybridge4_004201 O=C(NC(=O)c1ccc(cc1)c2csnn2)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O22 compound treatment 176886.0 19600.0 0.46 138842.0 10600.0 0.3 163423.0 17074.011183049 0.397610587925469 0.6669 0.9845 3178280 Maybridge4_004202 CN(C)/C=N\C(=S)c1sccc1CSc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O23 mock treatment 124551.0 -32700.0 -0.91 100483.0 -27800.0 -0.9 130950.0 -15398.988816951 -0.398827475035326 -1.2735 -0.9514 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 O24 mock treatment 173021.0 15800.0 0.38 146502.0 18200.0 0.5 174693.0 28344.011183049 0.637858765942981 0.8711 0.978 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P01 compound treatment 143159.0 -14100.0 -0.37 123251.0 -5010.0 -0.15 138580.0 -7768.98881695099 -0.196029312127688 -0.4109 -0.9294 1411380 Maybridge4_004203 COC(=O)c1cc(=O)n2ccccc2c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P02 compound treatment 149812.0 -7450.0 -0.19 128465.0 207.0 0.01 150511.0 4162.01118304901 0.100960797553942 -0.048 -0.2229 3178281 Maybridge4_004204 CN(C)/C=N/C(=S)c1ccc(s1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P03 compound treatment 162086.0 4830.0 0.12 127586.0 -672.0 -0.02 153969.0 7620.01118304901 0.182801761141689 0.1627 0.7438 3178282 Maybridge4_004205 CCOC(=O)c1c(CS(=O)(=O)Cc2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P04 compound treatment 166380.0 9120.0 0.22 133348.0 5090.0 0.14 137515.0 -8833.98881695099 -0.22370542908345 0.0823 0.2376 1195874 Maybridge4_004206 COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)C(C)(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P05 compound treatment 182824.0 25600.0 0.59 146028.0 17800.0 0.48 151533.0 5184.01118304901 0.12533820511635 0.6932 0.8952 3178283 Maybridge4_004207 COC(=O)c1sc(c(c1S(=O)(=O)NC(C)(C)C)c2ccccc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P06 compound treatment 150741.0 -6520.0 -0.17 110709.0 -17500.0 -0.55 120722.0 -25626.988816951 -0.68819313022739 -0.8079 -0.9042 3064943 Maybridge4_004208 OC1=C(C(=O)c2ccccc12)c3cc(Cl)cc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P07 compound treatment 161683.0 4420.0 0.11 113989.0 -14300.0 -0.44 134536.0 -11812.988816951 -0.302193172632708 -0.3643 -0.6711 3064944 Maybridge4_004209 CSc1ccc(/C=C\2/C(=NN(C)C2=O)C)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P08 compound treatment 186598.0 29300.0 0.67 133272.0 5010.0 0.14 148454.0 2105.01118304901 0.0514045683248985 0.5 0.726 1179765 Maybridge4_004210 Cc1noc(C)c1NC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P09 compound treatment 155347.0 -1910.0 -0.05 135102.0 6840.0 0.19 121617.0 -24731.988816951 -0.662020118365948 -0.2981 -0.4311 3064945 Maybridge4_004211 FC(F)(F)Oc1ccc(NC(=O)C=C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P10 compound treatment 183725.0 26500.0 0.61 146564.0 18300.0 0.5 155424.0 9075.01118304901 0.216700070297282 0.765 0.9363 3178284 Maybridge4_004212 CC(C)(C)SCc1cccc(c1)C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P11 compound treatment 171206.0 13900.0 0.33 149839.0 21600.0 0.58 144170.0 -2178.98881695099 -0.053964159641751 0.4962 0.7394 3178285 Maybridge4_004213 OC(=O)c1cccnc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P12 compound treatment 175332.0 18100.0 0.43 158067.0 29800.0 0.78 164650.0 18301.011183049 0.424573469535516 0.9414 0.9562 3178286 Maybridge4_004214 O/N=C/c1ccc(Cl)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P13 compound treatment 146534.0 -10700.0 -0.28 131411.0 3150.0 0.09 144774.0 -1574.98881695099 -0.0389279710099752 -0.13 -0.4426 3178287 Maybridge4_004215 CC(C)(C)NC(=O)N1CCN(CC1)c2cc(ccn2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P14 compound treatment 153325.0 -3940.0 -0.1 132483.0 4230.0 0.12 147219.0 870.011183049006 0.0213315321228727 0.0247 0.1562 3064989 Maybridge4_004216 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=S)NCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P15 compound treatment 145757.0 -11500.0 -0.3 129770.0 1510.0 0.04 142766.0 -3582.98881695099 -0.0891489927835547 -0.198 -0.6314 3178288 Maybridge4_004217 CN(C(=S)NC(=O)c1ccccc1)c2ccc(OC(F)(F)F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P16 compound treatment 156436.0 -825.0 -0.02 130533.0 2280.0 0.07 127624.0 -18724.988816951 -0.490635089092863 -0.2574 -0.5195 3064991 Maybridge4_004218 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P17 compound treatment 197225.0 40000.0 0.89 126960.0 -1300.0 -0.04 138873.0 -7475.98881695099 -0.188450016450094 0.3826 0.4206 3178289 Maybridge4_004219 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3/C=C(/C#N)\S(=O)(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P18 compound treatment 161876.0 4620.0 0.11 128655.0 397.0 0.01 143424.0 -2924.98881695099 -0.072618448549343 0.0303 0.2238 3178290 Maybridge4_004220 OC(=O)CCCC(=O)Nc1ccccc1SCc2noc(n2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P19 compound treatment 174743.0 17500.0 0.41 131749.0 3490.0 0.1 149428.0 3079.01118304901 0.0749521081934507 0.3401 0.7863 1467411 Maybridge4_004221 Fc1ccc(CSC(=S)N2CCN(CC2)C(=S)SCc3ccc(F)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P20 compound treatment 192099.0 34800.0 0.79 141345.0 13100.0 0.36 154939.0 8590.01118304901 0.205435481168972 0.7814 0.8787 3064993 Maybridge4_004222 CC(C)n1nc(cc1C(C)(C)C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P21 compound treatment 121631.0 -35600.0 -1.0 96339.0 -31900.0 -1.05 116454.0 -29894.988816951 -0.815377944391642 -1.6547 -0.9944 3178291 Maybridge4_004223 Cn1nc(c(c1N2C(=O)C3C4CC(C=C4)C3C2=O)c5ccccc5)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P22 compound treatment 212206.0 54900.0 1.17 164255.0 36000.0 0.92 175610.0 29261.011183049 0.656700383776983 1.5893 0.9744 3178292 Maybridge4_004224 COC(=O)c1cc(/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)cn1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P23 mock treatment 158872.0 1610.0 0.04 132455.0 4200.0 0.12 150743.0 4394.01118304901 0.106508720972786 0.1538 0.9305 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2060 P24 mock treatment 177480.0 20200.0 0.48 149877.0 21600.0 0.58 155324.0 8975.01118304901 0.214380313607495 0.7333 0.9398 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A01 compound treatment 107519.0 -49700.0 -1.46 101634.0 -26600.0 -0.86 121301.0 -25047.988816951 -0.671241748622506 -1.7289 -0.947 1382867 Maybridge4_004225 C1Oc2ccc(cc2O1)C3Nc4ccccc4S3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A02 compound treatment 127886.0 -29400.0 -0.81 107124.0 -21100.0 -0.67 123793.0 -22555.988816951 -0.599085987149768 -1.1954 -0.9924 3064994 Maybridge4_004226 CN(C)C(=O)Oc1nnc(SCc2ccc(C)cc2)n1c3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A03 compound treatment 158224.0 963.0 0.02 129762.0 1500.0 0.04 143774.0 -2574.98881695099 -0.0638549600979437 0.002 0.0251 1421127 Maybridge4_004227 Cc1c(cc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A04 compound treatment 135924.0 -21300.0 -0.57 112424.0 -15800.0 -0.49 134096.0 -12252.988816951 -0.313921943458653 -0.7921 -0.9739 3178293 Maybridge4_004228 CC(C)Sc1nnc(OC(=O)N(C)C)n1c2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A05 compound treatment 174265.0 17000.0 0.4 132497.0 4240.0 0.12 153866.0 7517.01118304901 0.180390157997721 0.4069 0.8883 1234864 Maybridge4_004229 N#Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C4SCCS4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A06 compound treatment 119169.0 -38100.0 -1.08 94783.0 -33500.0 -1.11 113815.0 -32533.988816951 -0.896041836889126 -1.7803 -0.9958 3178294 Maybridge4_004230 CSc1nnc(O)c2cc(C)nn12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A07 compound treatment 145762.0 -11500.0 -0.3 118520.0 -9740.0 -0.29 136338.0 -10010.988816951 -0.254525523924925 -0.4879 -0.9977 3064995 Maybridge4_004231 Cc1ccc(cc1)c2csc(COC(=O)C(C)(C)C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A08 compound treatment 153306.0 -3950.0 -0.1 132243.0 3990.0 0.11 144503.0 -1845.98881695099 -0.0456669215297749 -0.0182 -0.1151 3178295 Maybridge4_004232 Fc1ccc(Cn2ccnc2c3ccc(cc3)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A09 compound treatment 157431.0 170.0 0.0 128081.0 -177.0 -0.01 143510.0 -2838.98881695099 -0.070463250043872 -0.0412 -0.582 3064997 Maybridge4_004233 CCn1nc(C)c(Br)c1c2nc(no2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A10 compound treatment 149901.0 -7360.0 -0.19 163514.0 35300.0 0.9 138066.0 -8282.98881695099 -0.209361710665753 0.293 0.3093 3178296 Maybridge4_004234 Cc1nc(C)c(s1)c2nnc(S)n2c3ccccc3C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A11 compound treatment 161634.0 4370.0 0.11 123274.0 -4980.0 -0.15 148436.0 2087.01118304901 0.050967993325641 0.0065 0.0342 1124397 Maybridge4_004235 Cc1oc(cc1c2cc(N)n(n2)c3ccc(cc3)S(=O)(=O)N)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A12 compound treatment 172264.0 15000.0 0.36 157373.0 29100.0 0.76 161606.0 15257.011183049 0.357305480291158 0.8531 0.9325 3064998 Maybridge4_004236 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A13 compound treatment 112093.0 -45200.0 -1.31 91969.0 -36300.0 -1.22 110126.0 -36222.988816951 -1.01149910981918 -2.0436 -0.9945 3178384 Maybridge4_004237 Cc1n(CCSCc2c(F)cccc2Cl)c(c3ccccc3)c4cn[nH]c(=O)c14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A14 compound treatment 141642.0 -15600.0 -0.41 122136.0 -6120.0 -0.18 122669.0 -23679.988816951 -0.631471299634236 -0.7058 -0.9118 1628717 Maybridge4_004238 NNC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A15 compound treatment 144771.0 -12500.0 -0.32 131894.0 3640.0 0.1 137883.0 -8465.98881695099 -0.214119659696735 -0.2505 -0.6232 3064999 Maybridge4_004239 CCN(CC)c1cnn(c2ccc(cc2)C(F)(F)F)c(=O)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A16 compound treatment 127987.0 -29300.0 -0.8 114430.0 -13800.0 -0.42 127432.0 -18916.988816951 -0.496000582398442 -0.9939 -0.9614 1426168 Maybridge4_004240 NNC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A17 compound treatment 165959.0 8700.0 0.21 148612.0 20400.0 0.55 157985.0 11636.011183049 0.275611524907758 0.5982 0.9207 1381395 Maybridge4_004241 COC(=O)c1ccc(o1)S(=O)(=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A18 compound treatment 142937.0 -14300.0 -0.37 126828.0 -1430.0 -0.04 144813.0 -1535.98881695099 -0.0379591506658527 -0.2617 -0.6926 3065000 Maybridge4_004242 CC(C)n1c(S)nc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A19 compound treatment 156469.0 -792.0 -0.02 132428.0 4170.0 0.12 147256.0 907.011183049006 0.0222360334542888 0.0702 0.5716 3065124 Maybridge4_004243 CC(C)(C)c1nnc(S)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A20 compound treatment 164336.0 7080.0 0.17 136158.0 7900.0 0.22 148435.0 2086.01118304901 0.0509437376591197 0.2577 0.8998 1241496 Maybridge4_004244 CC(C)(C)c1ccc(cc1)c2noc(CCn3c(=O)oc4ccccc34)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A21 compound treatment 160122.0 2860.0 0.07 126362.0 -1900.0 -0.06 146629.0 280.011183049006 0.00687877780493199 0.0128 0.1423 3178385 Maybridge4_004245 CC(Oc1ccc(Cl)cc1Cl)/C(=N/O)/N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A22 compound treatment 127274.0 -30000.0 -0.82 107535.0 -20700.0 -0.65 127825.0 -18523.988816951 -0.485025861765246 -1.1321 -0.9784 3178386 Maybridge4_004246 Cc1cc(no1)c2nnc(o2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A23 mock treatment 158317.0 1060.0 0.03 120060.0 -8200.0 -0.25 146307.0 -41.9888169509941 -0.00103259022691096 -0.1272 -0.5151 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 A24 mock treatment 181050.0 23800.0 0.55 145169.0 16900.0 0.46 169928.0 23579.011183049 0.538275459972555 0.8968 0.997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B01 compound treatment 166559.0 9300.0 0.23 126381.0 -1880.0 -0.05 143122.0 -3226.98881695099 -0.0801964501044826 0.0522 0.2127 3065125 Maybridge4_004247 Cc1nc(sc1C(=O)Sc2ccc(C)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B02 compound treatment 156005.0 -1260.0 -0.03 113796.0 -14500.0 -0.44 135246.0 -11102.988816951 -0.283341660836326 -0.438 -0.8303 3178387 Maybridge4_004248 CCOC(=O)c1cc2c(NCc3ccc(Cl)cc3Cl)nccc2nc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B03 compound treatment 189489.0 32200.0 0.73 182560.0 54300.0 1.31 161668.0 15319.011183049 0.358688270283434 1.387 0.8982 3065126 Maybridge4_004249 NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B04 compound treatment 169333.0 12100.0 0.29 109518.0 -18700.0 -0.59 154627.0 8278.01118304901 0.198170603665274 -0.0557 -0.0816 3178388 Maybridge4_004250 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B05 compound treatment 158019.0 758.0 0.02 111585.0 -16700.0 -0.52 132978.0 -13370.988816951 -0.343883824198052 -0.4857 -0.7827 1700962 Maybridge4_004251 COC(=O)c1c(C)nn(C(=O)c2ccc(C)cc2)c1c3cc(C)on3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B06 compound treatment 149939.0 -7320.0 -0.19 140436.0 12200.0 0.34 158588.0 12239.011183049 0.289344716146454 0.2544 0.5271 3178389 Maybridge4_004252 Cc1nc2ccccn2c1c3ccnc(S)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B07 compound treatment 149938.0 -7320.0 -0.19 112824.0 -15400.0 -0.48 124338.0 -22010.988816951 -0.583476758789518 -0.7193 -0.9274 3065128 Maybridge4_004253 Cc1nc(cs1)c2c(C)onc2C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B08 compound treatment 196174.0 38900.0 0.87 126402.0 -1860.0 -0.05 160965.0 14616.011183049 0.342977942429067 0.6678 0.7144 3178390 Maybridge4_004254 CC(O)c1cc(no1)c2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B09 compound treatment 204744.0 47500.0 1.04 145771.0 17500.0 0.48 162428.0 16079.011183049 0.375595447574806 1.09 0.9082 3065129 Maybridge4_004255 CN(C)/C=C/C(=O)c1csc(C)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B10 compound treatment 161269.0 4010.0 0.1 116395.0 -11900.0 -0.36 147880.0 1531.01118304901 0.0374574353608403 -0.1294 -0.3446 3065175 Maybridge4_004256 Cc1onc(c1c2ccnn2C(=O)c3ccc(Cl)cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B11 compound treatment 177116.0 19900.0 0.47 155374.0 27100.0 0.71 158920.0 12571.011183049 0.296883777898565 0.8537 0.9444 3178391 Maybridge4_004257 Cc1ccc(cc1)C(=O)Sc2ncc(cc2Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B12 compound treatment 150835.0 -6430.0 -0.16 118904.0 -9350.0 -0.28 145445.0 -903.988816950994 -0.0222939663684715 -0.2697 -0.8269 3065177 Maybridge4_004258 COC(OC)c1nc(SCC#N)c(C#N)cc1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B13 compound treatment 162758.0 5500.0 0.13 122333.0 -5920.0 -0.18 149457.0 3108.01118304901 0.0756509350548053 0.02 0.0854 3178392 Maybridge4_004259 Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc3nnc(n3C)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B14 compound treatment 150164.0 -7100.0 -0.18 107074.0 -21200.0 -0.67 129216.0 -17132.988816951 -0.446424274709629 -0.7479 -0.9081 3065178 Maybridge4_004260 Cc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B15 compound treatment 144227.0 -13000.0 -0.34 108929.0 -19300.0 -0.6 128451.0 -17897.988816951 -0.467607083140895 -0.8147 -0.9743 3178393 Maybridge4_004261 FC(F)(F)c1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B16 compound treatment 149409.0 -7850.0 -0.2 118809.0 -9450.0 -0.28 141675.0 -4673.98881695099 -0.116717463689986 -0.3474 -0.9464 3065180 Maybridge4_004262 Cc1noc2ncnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B17 compound treatment 140466.0 -16800.0 -0.44 96932.0 -31300.0 -1.03 124896.0 -21452.988816951 -0.567558018400727 -1.1777 -0.9371 3178394 Maybridge4_004263 Cn1c(SCC(=O)c2ccccc2)nnc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B18 compound treatment 139661.0 -17600.0 -0.46 111442.0 -16800.0 -0.52 132340.0 -14008.988816951 -0.361085743453682 -0.7771 -0.9893 1443847 Maybridge4_004264 COc1ccc(cc1)c2csc(n2)c3c(C)noc3N(C(=O)C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B19 compound treatment 143134.0 -14100.0 -0.37 112071.0 -16200.0 -0.5 124043.0 -22305.988816951 -0.591918239413342 -0.8432 -0.9827 3065181 Maybridge4_004265 COCc1nc(SCC(=O)OC)c(C#N)cc1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B20 compound treatment 142340.0 -14900.0 -0.39 99494.0 -28800.0 -0.94 116015.0 -30333.988816951 -0.828687333740328 -1.2441 -0.9499 3178395 Maybridge4_004266 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ncc(cc3Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B21 compound treatment 213489.0 56200.0 1.2 156020.0 27800.0 0.73 174642.0 28293.011183049 0.636807855039376 1.481 0.9611 3065182 Maybridge4_004267 Cc1ccc(CSc2cnc(C)nc2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B22 compound treatment 162939.0 5680.0 0.14 123855.0 -4400.0 -0.13 150853.0 4504.01118304901 0.109136299323208 0.0684 0.3115 1614331 Maybridge4_004268 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1C#N)n3cccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B23 mock treatment 172084.0 14800.0 0.35 142317.0 14100.0 0.39 151776.0 5427.01118304901 0.131110817662004 0.5038 0.9313 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 B24 mock treatment 142370.0 -14900.0 -0.39 128490.0 232.0 0.01 137872.0 -8476.98881695099 -0.214405844485824 -0.3446 -0.7754 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C01 compound treatment 133790.0 -23500.0 -0.63 130121.0 1860.0 0.05 144410.0 -1938.98881695099 -0.0479823309823457 -0.3609 -0.5684 3065184 Maybridge4_004269 COc1cc(/C=C(\C#N)/c2ccc(C)cc2)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C02 compound treatment 156681.0 -580.0 -0.01 132162.0 3900.0 0.11 154279.0 7930.01118304901 0.190050430784798 0.1658 0.7507 1173149 Maybridge4_004270 CN(C)C(=O)n1c(SCc2ccccc2)nnc1c3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C03 compound treatment 180932.0 23700.0 0.55 138467.0 10200.0 0.29 165561.0 19212.011183049 0.444461213421987 0.7394 0.9689 3065185 Maybridge4_004271 Cc1c(cc(c2ccccc2)n1CCSc3cc(nc4ccccc34)C(F)(F)F)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C04 compound treatment 170770.0 13500.0 0.32 125605.0 -2650.0 -0.08 129209.0 -17139.988816951 -0.446617589775178 -0.1159 -0.2081 3178396 Maybridge4_004272 CN/C(=C(\C(=O)OC)/C(=O)c1ccc(Cl)cc1Cl)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C05 compound treatment 154399.0 -2860.0 -0.07 130300.0 2040.0 0.06 156700.0 10351.011183049 0.246171443995985 0.1345 0.5112 1218418 Maybridge4_004273 CCOC(=O)c1cc(n(c1C)c2ccc(cc2)N3CCOCC3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C06 compound treatment 154097.0 -3160.0 -0.08 122787.0 -5470.0 -0.16 162829.0 16480.011183049 0.384484176820033 0.0824 0.1939 3065186 Maybridge4_004274 CCOC(=O)c1cc(C)nn1C(=O)c2c(F)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C07 compound treatment 215629.0 58400.0 1.24 134735.0 6480.0 0.18 173667.0 27318.011183049 0.616655493891271 1.1762 0.8436 3178397 Maybridge4_004275 CCOC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C08 compound treatment 207230.0 50000.0 1.08 158988.0 30700.0 0.8 154954.0 8605.01118304901 0.205784391030031 1.2057 0.8855 3065189 Maybridge4_004276 C/N=c/1\scc(C)n1NC(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C09 compound treatment 168552.0 11300.0 0.27 124007.0 -4250.0 -0.13 157619.0 11270.011183049 0.26725052514365 0.2391 0.5954 1159039 Maybridge4_004277 CSCCn1c(C)c(cc1c2ccccc2)C(=O)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C10 compound treatment 137644.0 -19600.0 -0.52 120645.0 -7610.0 -0.23 145046.0 -1302.98881695099 -0.0321762590871415 -0.4504 -0.7916 3178398 Maybridge4_004278 CN(C)/C=N/c1sc(C)c(C)c1C(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C11 compound treatment 185211.0 28000.0 0.64 160467.0 32200.0 0.83 172412.0 26063.011183049 0.590542742984267 1.1938 0.9886 1508854 Maybridge4_004279 Cc1oc(cc1c2cc(N)n(n2)c3ccc(I)cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C12 compound treatment 171880.0 14600.0 0.35 150889.0 22600.0 0.61 176432.0 30083.011183049 0.673503276563627 0.9401 0.9684 3178399 Maybridge4_004280 FC(F)(F)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C13 compound treatment 141891.0 -15400.0 -0.4 127563.0 -695.0 -0.02 137357.0 -8991.98881695099 -0.227828401799398 -0.3755 -0.8114 3065228 Maybridge4_004281 CCOC(=O)c1c(C)n(c(C)c1S(=O)(=O)Nc2ccc(Cl)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C14 compound treatment 148483.0 -8780.0 -0.22 124035.0 -4220.0 -0.12 143168.0 -3180.98881695099 -0.0790412043172513 -0.2474 -0.9197 1718696 Maybridge4_004282 NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C15 compound treatment 175323.0 18100.0 0.43 136358.0 8100.0 0.23 160179.0 13830.011183049 0.325331168111978 0.5661 0.9705 3065230 Maybridge4_004283 Clc1ccc(OCc2nc(CSc3cccs3)no2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C16 compound treatment 164729.0 7470.0 0.18 131058.0 2800.0 0.08 152050.0 5701.01118304901 0.137609042951633 0.231 0.9546 3178400 Maybridge4_004284 CCOC(=O)c1csc(n1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C17 compound treatment 153161.0 -4100.0 -0.1 109377.0 -18900.0 -0.59 131008.0 -15340.988816951 -0.397245347850367 -0.6297 -0.8762 3178401 Maybridge4_004285 OC1(CC(=NN1)/C=C/c2ccc3OCOc3c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C18 compound treatment 152539.0 -4720.0 -0.12 121315.0 -6940.0 -0.21 133058.0 -13290.988816951 -0.341732186301038 -0.3857 -0.9251 3065232 Maybridge4_004286 CCn1nc(C)cc1C(=O)Sc2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C19 compound treatment 182938.0 25700.0 0.59 128855.0 597.0 0.02 173175.0 26826.011183049 0.606441780289981 0.7031 0.828 3065234 Maybridge4_004287 CC(C)(C)c1nnc(SCC=C)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C20 compound treatment 166322.0 9060.0 0.22 121364.0 -6890.0 -0.21 140135.0 -6213.98881695099 -0.155975196321945 -0.0817 -0.2409 1140041 Maybridge4_004288 CCOC(=O)c1sc(nc1OCc2c(Cl)cccc2Cl)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C21 compound treatment 182779.0 25500.0 0.59 145996.0 17700.0 0.48 162930.0 16581.011183049 0.386719509711623 0.8431 0.9857 3065235 Maybridge4_004289 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nc(S)n[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C22 compound treatment 145564.0 -11700.0 -0.3 118803.0 -9450.0 -0.28 134700.0 -11648.988816951 -0.297830590740166 -0.5109 -0.9997 3178402 Maybridge4_004290 Oc1nnc(SCc2nnc(o2)c3ccc(Cl)cc3)n1C4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C23 mock treatment 198067.0 40800.0 0.91 169517.0 41300.0 1.04 182134.0 35785.011183049 0.787853484957789 1.5771 0.9938 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 C24 mock treatment 166726.0 9470.0 0.23 145215.0 17000.0 0.46 167734.0 21385.011183049 0.491454168968152 0.6835 0.9585 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D01 compound treatment 154900.0 -2360.0 -0.06 134681.0 6420.0 0.18 137740.0 -8608.98881695099 -0.21784172549356 -0.0549 -0.1893 3178403 Maybridge4_004291 Cc1nc(sc1C(=O)Sc2ccc(Cl)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D02 compound treatment 115763.0 -41500.0 -1.19 112436.0 -15800.0 -0.49 125591.0 -20757.988816951 -0.547819201987315 -1.283 -0.9198 3065236 Maybridge4_004292 ON/C=N\c1nonc1c2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D03 compound treatment 160412.0 3150.0 0.08 133896.0 5640.0 0.16 138321.0 -8027.98881695099 -0.202741598034038 0.0204 0.0757 3178404 Maybridge4_004293 CC(C)(C)c1nnc(o1)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D04 compound treatment 166077.0 8820.0 0.21 124517.0 -3740.0 -0.11 137122.0 -9226.98881695099 -0.233968853865301 -0.075 -0.2234 1440627 Maybridge4_004294 CCOC(=O)c1c(C)noc1c2csc(Nc3c(C)cc(C)cc3C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D05 compound treatment 179792.0 22500.0 0.53 135265.0 7010.0 0.2 154442.0 8093.01118304901 0.193856086021685 0.53 0.8915 3178405 Maybridge4_004295 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)Nc3cccc(Cl)c3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D06 compound treatment 184029.0 26800.0 0.62 144931.0 16700.0 0.46 140105.0 -6243.98881695099 -0.15674398738722 0.529 0.6755 3065237 Maybridge4_004296 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D07 compound treatment 134292.0 -23000.0 -0.62 107041.0 -21200.0 -0.67 110320.0 -36028.988816951 -1.00534705725735 -1.3226 -0.9755 3178406 Maybridge4_004297 CC(C)(C)C(=O)CSc1nnc(o1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D08 compound treatment 195222.0 38000.0 0.85 146501.0 18200.0 0.5 156475.0 10126.011183049 0.240991960299849 0.9155 0.9045 1286523 Maybridge4_004298 Clc1cc(Cl)cc(OCc2nc(cs2)c3cc(no3)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D09 compound treatment 236595.0 79300.0 1.6 189912.0 61700.0 1.46 202481.0 56132.011183049 1.16685206435185 2.4358 0.992 3178492 Maybridge4_004299 Cc1cc(no1)c2onc(C)c2C(=O)NC(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D10 compound treatment 192532.0 35300.0 0.79 164448.0 36200.0 0.93 171392.0 25043.011183049 0.569174694760376 1.3218 0.9819 3065285 Maybridge4_004300 Cc1onc(c1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D11 compound treatment 189411.0 32200.0 0.73 187958.0 59700.0 1.42 170334.0 23985.011183049 0.546871830625969 1.5564 0.9228 3178493 Maybridge4_004301 Cc1ccc(CSc2ncc(cc2Cl)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D12 compound treatment 168231.0 11000.0 0.26 147334.0 19100.0 0.52 158436.0 12087.011183049 0.285887852354129 0.6164 0.9522 3065286 Maybridge4_004302 Cc1onc(c1c2ccnc(S)n2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D13 compound treatment 188103.0 30800.0 0.7 142583.0 14300.0 0.39 153874.0 7525.01118304901 0.180577523766169 0.7382 0.8932 3178494 Maybridge4_004303 Cc1cc(no1)C(=O)NN2C3CSC2CS3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D14 compound treatment 138334.0 -18900.0 -0.5 101463.0 -26800.0 -0.86 130980.0 -15368.988816951 -0.398009053707566 -1.0184 -0.9466 3178495 Maybridge4_004304 CC(=O)Nc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D15 compound treatment 181436.0 24200.0 0.56 146017.0 17800.0 0.48 137429.0 -8919.98881695099 -0.22594903078284 0.4729 0.6104 3065290 Maybridge4_004305 CN(C)C(=O)Oc1nc(nc(C)c1Oc2cccc(c2)C(F)(F)F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D16 compound treatment 171922.0 14700.0 0.35 127963.0 -295.0 -0.01 141134.0 -5214.98881695099 -0.130462576490414 0.1218 0.3261 3178496 Maybridge4_004306 Cc1noc2ncnc(SCc3ccc(Cl)cc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D17 compound treatment 180006.0 22700.0 0.53 128624.0 366.0 0.01 148378.0 2029.01118304901 0.0495609036182598 0.3411 0.6399 3065291 Maybridge4_004307 Cn1ccnc1SCC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D18 compound treatment 203858.0 46600.0 1.02 141152.0 12900.0 0.36 155121.0 8772.01118304901 0.209666674556847 0.9151 0.8325 1501067 Maybridge4_004308 CCOC(=O)c1cnc(COc2ccc(cc2)C(C)(C)C)nc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D19 compound treatment 150291.0 -6970.0 -0.18 129127.0 869.0 0.03 125701.0 -20647.988816951 -0.544704004929015 -0.4025 -0.7019 3065292 Maybridge4_004309 Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)Nc3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D20 compound treatment 204034.0 46800.0 1.02 141136.0 12900.0 0.36 124181.0 -22167.988816951 -0.587967128228776 0.4563 0.3705 3178497 Maybridge4_004310 FC(F)(F)c1cnc(c2nnc(SCC#N)n2c3ccc(Cl)cc3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D21 compound treatment 202738.0 45500.0 1.0 143498.0 15200.0 0.42 156729.0 10380.011183049 0.246838486223809 0.9596 0.8654 3178498 Maybridge4_004311 Cc1ccc(CSc2nc(C)c(Oc3cccc(c3)C(F)(F)F)c(=O)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D22 compound treatment 191608.0 34300.0 0.78 164618.0 36400.0 0.93 157537.0 11188.011183049 0.265374652407407 1.1378 0.918 3065294 Maybridge4_004312 FC(F)(F)C1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D23 mock treatment 173545.0 16300.0 0.39 131506.0 3250.0 0.09 142864.0 -3484.98881695099 -0.0866824162368364 0.2272 0.5576 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 D24 mock treatment 152609.0 -4650.0 -0.12 120297.0 -7960.0 -0.24 136723.0 -9625.98881695099 -0.244417032935705 -0.3466 -0.9601 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E01 compound treatment 124718.0 -32500.0 -0.9 100502.0 -27800.0 -0.9 127093.0 -19255.988816951 -0.50549179347795 -1.3317 -0.9719 3065295 Maybridge4_004313 CSc1scc(N)c1S(=O)(=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E02 compound treatment 137735.0 -19500.0 -0.52 116448.0 -11800.0 -0.36 118172.0 -28176.988816951 -0.763704154823531 -0.9471 -0.9566 3178499 Maybridge4_004314 Cc1cc(nn1C)C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E03 compound treatment 160366.0 3110.0 0.08 140418.0 12200.0 0.34 144053.0 -2295.98881695099 -0.056883744578775 0.2064 0.5882 3178500 Maybridge4_004315 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E04 compound treatment 139323.0 -17900.0 -0.47 118578.0 -9680.0 -0.29 132275.0 -14073.988816951 -0.36284255224996 -0.6511 -0.9808 3065296 Maybridge4_004316 C(Oc1ccc(cc1)C2SCCS2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E05 compound treatment 150020.0 -7240.0 -0.18 122316.0 -5940.0 -0.18 141000.0 -5348.98881695099 -0.133874784310365 -0.2858 -0.991 1532983 Maybridge4_004317 Clc1ccc(cc1Cl)c2csc(CC#N)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E06 compound treatment 153559.0 -3700.0 -0.09 126874.0 -1380.0 -0.04 138450.0 -7898.98881695099 -0.199396944864683 -0.1923 -0.8593 3178501 Maybridge4_004318 Cc1cc(CSc2cc(C)c(Cl)cc2C)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E07 compound treatment 184654.0 27400.0 0.63 165589.0 37300.0 0.95 178509.0 32160.011183049 0.715599029802421 1.3266 0.9847 3178502 Maybridge4_004319 CC(C)OC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E08 compound treatment 157387.0 126.0 0.0 136548.0 8290.0 0.23 143308.0 -3040.98881695099 -0.0755274082355371 0.093 0.3789 3065298 Maybridge4_004320 C/N=c/1\scc(C)n1\N=C\c2c(Cl)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E09 compound treatment 156945.0 -316.0 -0.01 132723.0 4470.0 0.13 148320.0 1971.01118304901 0.0481532824457904 0.0969 0.7095 1516019 Maybridge4_004321 Cc1noc(C)c1c2nc(no2)c3c(Cl)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E10 compound treatment 157294.0 33.4 0.0 137408.0 9150.0 0.26 153646.0 7297.01118304901 0.175233847438431 0.2499 0.8039 1538780 Maybridge4_004322 NNC(=O)Cc1csc(n1)c2cccc(c2)n3cccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E11 compound treatment 173389.0 16100.0 0.38 154795.0 26500.0 0.7 168168.0 21819.011183049 0.500765472588714 0.9152 0.9706 1280770 Maybridge4_004323 Cc1oc(cc1C(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E12 compound treatment 168990.0 11700.0 0.28 149444.0 21200.0 0.57 172226.0 25877.011183049 0.586655948900349 0.8308 0.9602 3065299 Maybridge4_004324 Clc1ccc(cc1)S(=O)(=O)Cc2nc(CSc3ccccn3)cs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E13 compound treatment 129621.0 -27600.0 -0.75 108795.0 -19500.0 -0.61 129056.0 -17292.988816951 -0.450845273497413 -1.047 -0.9798 1082796 Maybridge4_004325 CC(C)(C)C(=O)CN1C(=O)c2ccccc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E14 compound treatment 137325.0 -19900.0 -0.53 108082.0 -20200.0 -0.63 121522.0 -24826.988816951 -0.664790230934084 -1.0554 -0.9955 1345163 Maybridge4_004326 Clc1cccc(Cl)c1Cc2nc(NC(=O)NN3CCOCC3)cs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E15 compound treatment 164277.0 7020.0 0.17 139988.0 11700.0 0.33 145199.0 -1149.98881695099 -0.0283837380296394 0.2709 0.733 3065350 Maybridge4_004327 FC(F)(F)Oc1ccc(/C=C/C(=O)Nc2ccc3[nH]cc(C#N)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E16 compound treatment 145316.0 -11900.0 -0.31 114932.0 -13300.0 -0.41 131325.0 -15023.988816951 -0.388609466542272 -0.638 -0.9934 3178503 Maybridge4_004328 NNC(=O)c1csc(n1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E17 compound treatment 148785.0 -8480.0 -0.22 125162.0 -3100.0 -0.09 139420.0 -6928.98881695099 -0.174340288328531 -0.2784 -0.9508 3178504 Maybridge4_004329 CC1=CSC2SC(=C(C)C21)C3=NNC(O)(C3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E18 compound treatment 145645.0 -11600.0 -0.3 121987.0 -6270.0 -0.19 134750.0 -11598.988816951 -0.296501510672343 -0.4522 -0.9801 3065351 Maybridge4_004330 Cc1nc(COc2cccc(Cl)c2)sc1c3ccnn3C(=O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E19 compound treatment 154581.0 -2680.0 -0.07 136290.0 8030.0 0.23 143771.0 -2577.98881695099 -0.0639299893986646 0.0549 0.2242 3178505 Maybridge4_004331 CC(C)(C)c1nc2scc(c3ccc(Cl)cc3)n2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E20 compound treatment 157473.0 212.0 0.01 146910.0 18700.0 0.51 146391.0 42.0111830490059 0.00103285565770305 0.2959 0.5845 1595891 Maybridge4_004332 Clc1ccc(SC(=O)CCn2c(=O)oc3ccccc23)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E21 compound treatment 160870.0 3610.0 0.09 139878.0 11600.0 0.32 149791.0 3442.01118304901 0.0836900295010397 0.2864 0.8286 3178506 Maybridge4_004333 NNC(=O)c1nc(no1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E22 compound treatment 154354.0 -2910.0 -0.07 147184.0 18900.0 0.51 148653.0 2304.01118304901 0.0562277410528892 0.2865 0.5495 3065354 Maybridge4_004334 Cc1nc(cs1)C(=S)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E23 mock treatment 155963.0 -1300.0 -0.03 135502.0 7240.0 0.2 155356.0 9007.01118304901 0.215122795986302 0.2236 0.7486 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 E24 mock treatment 163875.0 6610.0 0.16 146276.0 18000.0 0.49 167239.0 20890.011183049 0.480804091370704 0.6539 0.9271 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F01 compound treatment 160618.0 3360.0 0.08 118562.0 -9700.0 -0.29 135953.0 -10395.988816951 -0.264660558862325 -0.2735 -0.6792 1669430 Maybridge4_004335 Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F02 compound treatment 140670.0 -16600.0 -0.44 110145.0 -18100.0 -0.56 140665.0 -5683.98881695099 -0.142418705631842 -0.6596 -0.9073 1470635 Maybridge4_004336 CCOC(=O)c1cc(on1)c2csc(CS(=O)(=O)C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F03 compound treatment 160482.0 3220.0 0.08 127093.0 -1160.0 -0.03 175113.0 28764.011183049 0.64650123515782 0.3996 0.6126 3178507 Maybridge4_004337 FC(F)(F)c1ccnc(Oc2ccc(cc2)C3=NCCS3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F04 compound treatment 142716.0 -14500.0 -0.38 114470.0 -13800.0 -0.42 148829.0 2480.01118304901 0.0604882622652124 -0.4279 -0.7496 3065356 Maybridge4_004338 Cc1n[nH]c(=O)c2nc(sc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F05 compound treatment 125404.0 -31900.0 -0.88 85377.0 -42900.0 -1.48 105885.0 -40463.988816951 -1.14828674783375 -2.0286 -0.9785 3178508 Maybridge4_004339 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)NN3CCCCC3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F06 compound treatment 153210.0 -4050.0 -0.1 151606.0 23300.0 0.62 157686.0 11337.011183049 0.268782531413377 0.456 0.6643 3178509 Maybridge4_004340 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F07 compound treatment 140439.0 -16800.0 -0.44 123039.0 -5220.0 -0.15 138999.0 -7349.98881695099 -0.185195265133891 -0.4515 -0.8962 3065357 Maybridge4_004341 Cc1nnsc1c2onc(C)c2C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F08 compound treatment 161176.0 3920.0 0.1 147506.0 19200.0 0.52 160843.0 14494.011183049 0.340244538839506 0.5531 0.8781 3065359 Maybridge4_004342 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(cc4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F09 compound treatment 199740.0 42500.0 0.94 156733.0 28500.0 0.75 186614.0 40265.011183049 0.875079414057081 1.4785 0.9957 1733300 Maybridge4_004343 Sc1nccc(n1)c2csc(COc3ccccc3Cl)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F10 compound treatment 154491.0 -2770.0 -0.07 132428.0 4170.0 0.12 144820.0 -1528.98881695099 -0.0377852862192265 0.0068 0.0473 3178510 Maybridge4_004344 Cc1onc(c1c2csc(Nc3ccccc3Cl)n2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F11 compound treatment 96993.0 -60300.0 -1.85 90413.0 -37800.0 -1.28 89180.0 -57168.988816951 -1.73377287740795 -2.8063 -0.9888 3178511 Maybridge4_004345 COC(=O)c1sccc1NC(=O)C2CCCS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F12 compound treatment 156031.0 -1230.0 -0.03 133121.0 4860.0 0.14 154654.0 8305.01118304901 0.198799865181253 0.177 0.7247 3065409 Maybridge4_004346 COC(OC)c1c(cnn1C(=O)Nc2ccccc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F13 compound treatment 174592.0 17300.0 0.41 122265.0 -5990.0 -0.18 150479.0 4130.01118304901 0.100194914109858 0.1922 0.4191 3178512 Maybridge4_004347 CCOC(=O)c1nn(cc(Sc2nnc(n2C)C(F)(F)F)c1=O)c3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F14 compound treatment 167782.0 10500.0 0.25 119455.0 -8800.0 -0.26 157068.0 10719.011183049 0.2546269252979 0.1413 0.3164 3065410 Maybridge4_004348 Cc1cc(no1)c2c(C(=O)Sc3ccccc3)c(C)nn2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F15 compound treatment 163254.0 5990.0 0.15 111400.0 -16900.0 -0.52 155067.0 8718.01118304901 0.208411776168057 -0.0965 -0.166 3178513 Maybridge4_004349 CN(C)C(=O)Oc1nc(nc(C)c1Oc2ccc(Cl)cc2Cl)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F16 compound treatment 154772.0 -2490.0 -0.06 103964.0 -24300.0 -0.78 137409.0 -8939.98881695099 -0.22647098621046 -0.6149 -0.7584 3065413 Maybridge4_004350 Cc1noc2ncnc(SCc3ccc(cc3)C(F)(F)F)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F17 compound treatment 146968.0 -10300.0 -0.27 108672.0 -19600.0 -0.61 132840.0 -13508.988816951 -0.347598192686954 -0.708 -0.9397 1122678 Maybridge4_004351 Cn1ccnc1Sc2cnc(SCc3ccc(Cl)cc3)nc2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F18 compound treatment 165015.0 7750.0 0.19 138150.0 9890.0 0.28 171528.0 25179.011183049 0.572031327049198 0.5992 0.9038 1056664 Maybridge4_004352 NC(=O)COc1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F19 compound treatment 156024.0 -1240.0 -0.03 114165.0 -14100.0 -0.43 140865.0 -5483.98881695099 -0.137315551844033 -0.3465 -0.7628 3178514 Maybridge4_004353 COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F20 compound treatment 168488.0 11200.0 0.27 138397.0 10100.0 0.28 162941.0 16592.011183049 0.386962877528357 0.5435 0.9865 3065416 Maybridge4_004354 Cc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc4sccn24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F21 compound treatment 149934.0 -7330.0 -0.19 106866.0 -21400.0 -0.68 136344.0 -10004.988816951 -0.254367785670577 -0.6446 -0.8649 3178515 Maybridge4_004355 COc1ccc(C/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F22 compound treatment 157362.0 101.0 0.0 129216.0 958.0 0.03 147712.0 1363.01118304901 0.0333654642755297 0.0367 0.8452 1543403 Maybridge4_004356 CC(C)(C)c1ccc(OCc2ncc(c(N)n2)S(=O)(=O)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F23 mock treatment 156457.0 -804.0 -0.02 121927.0 -6330.0 -0.19 154763.0 8414.01118304901 0.201339118140094 -0.004 -0.0146 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 F24 mock treatment 164037.0 6780.0 0.17 145234.0 17000.0 0.46 173476.0 27127.011183049 0.612693973181709 0.7169 0.9123 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G01 compound treatment 158993.0 1730.0 0.04 140166.0 11900.0 0.33 148413.0 2064.01118304901 0.0504100730455007 0.245 0.7259 3065419 Maybridge4_004357 CCOC(=O)c1cc(oc1C(F)(F)F)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G02 compound treatment 154603.0 -2660.0 -0.07 125762.0 -2500.0 -0.07 144250.0 -2098.98881695099 -0.0519691622302434 -0.1108 -0.9905 3178592 Maybridge4_004358 NNC(=O)Cc1csc2nc(nn12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G03 compound treatment 199183.0 41900.0 0.93 158493.0 30200.0 0.79 179637.0 33288.011183049 0.738246643887163 1.4171 0.9952 1715416 Maybridge4_004359 CCOC(=O)c1cc(c2ccccc2)n(CCNC(=O)OC(C)(C)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G04 compound treatment 142193.0 -15100.0 -0.39 116837.0 -11400.0 -0.35 147699.0 1350.01118304901 0.0330486366187794 -0.4083 -0.7769 3178593 Maybridge4_004360 Cc1n[nH]c(c2cccs2)c1C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G05 compound treatment 171057.0 13800.0 0.33 123253.0 -5000.0 -0.15 143562.0 -2786.98881695099 -0.069160702732183 0.0653 0.1771 1728275 Maybridge4_004361 Cc1ccc(cc1)c2csc(CS(=O)(=O)C(C)(C)C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G06 compound treatment 166221.0 8960.0 0.22 132119.0 3860.0 0.11 142139.0 -4209.98881695099 -0.104968159488907 0.1288 0.4849 3178594 Maybridge4_004362 NNC(=O)c1cc(CSc2ccc(Cl)cc2)on1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G07 compound treatment 204478.0 47200.0 1.03 154284.0 26000.0 0.69 188320.0 41971.011183049 0.907711010047609 1.5164 0.9872 1526465 Maybridge4_004363 CC(C)(C)S(=O)(=O)Cc1nc(cs1)c2cccc(F)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G08 compound treatment 133082.0 -24200.0 -0.65 107268.0 -21000.0 -0.66 121410.0 -24938.988816951 -0.668058490566885 -1.1436 -0.9999 3065422 Maybridge4_004364 Clc1ccc(CSc2ncc([nH]2)c3ccc(Cl)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G09 compound treatment 181296.0 24000.0 0.56 149005.0 20700.0 0.56 172327.0 25978.011183049 0.58876705692954 0.9852 0.9997 1241834 Maybridge4_004365 Fc1ccc(CS(=O)(=O)Cc2noc(n2)c3ccno3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G10 compound treatment 139688.0 -17600.0 -0.46 124234.0 -4020.0 -0.12 144523.0 -1825.98881695099 -0.045169169814673 -0.362 -0.7537 3064623 Maybridge4_004366 Cc1ccc(cc1)C(=O)CSc2nc(n[nH]2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G11 compound treatment 214821.0 57600.0 1.22 189681.0 61400.0 1.45 210517.0 64168.011183049 1.3052159091362 2.2975 0.9975 3178595 Maybridge4_004367 Fc1ccc2[nH]c3CN(CCc3c2c1)S(=O)(=O)c4ccc(s4)c5cc(on5)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G12 compound treatment 154425.0 -2840.0 -0.07 130519.0 2260.0 0.07 145011.0 -1337.98881695099 -0.0330443668526888 -0.0227 -0.2223 3064626 Maybridge4_004368 CCOC(=O)c1sc(SCC(=O)c2ccc(Cl)cc2Cl)nc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G13 compound treatment 141359.0 -15900.0 -0.42 121843.0 -6410.0 -0.19 123999.0 -22349.988816951 -0.593178833779977 -0.6933 -0.9248 1519116 Maybridge4_004369 CCOC(=O)c1c(C)n(c(c1S(=O)(=O)NCc2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G14 compound treatment 152888.0 -4370.0 -0.11 124601.0 -3660.0 -0.11 139934.0 -6414.98881695099 -0.16112905528576 -0.219 -0.9816 3064627 Maybridge4_004370 N/C(=N\O)/CS(=O)(=O)Cc1ccc(F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G15 compound treatment 178485.0 21200.0 0.5 143890.0 15600.0 0.43 152182.0 5833.01118304901 0.140735493674593 0.6159 0.9172 3178596 Maybridge4_004371 OC1(CC(=NN1)C2(CC3CC4CC(C3)C2)C4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G16 compound treatment 194016.0 36800.0 0.82 137122.0 8860.0 0.25 163245.0 16896.011183049 0.39368213688118 0.8472 0.8945 3064629 Maybridge4_004372 Cc1nc(CSc2nnc([nH]2)C(C)(C)C)cs1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G17 compound treatment 194873.0 37600.0 0.84 139446.0 11200.0 0.31 163047.0 16698.011183049 0.389307210489136 0.8908 0.9103 3178597 Maybridge4_004373 CN1N=C(CC1(O)C(F)(F)F)c2coc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G18 compound treatment 171554.0 14300.0 0.34 125315.0 -2940.0 -0.09 141290.0 -5058.98881695099 -0.126494005977117 0.0744 0.1986 1698546 Maybridge4_004374 CC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G19 compound treatment 169198.0 11900.0 0.29 131993.0 3740.0 0.11 153528.0 7179.01118304901 0.172465203232568 0.3272 0.9302 2121946 Maybridge4_004375 FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G20 compound treatment 132956.0 -24300.0 -0.65 105618.0 -22600.0 -0.72 131480.0 -14868.988816951 -0.384393792539283 -1.0147 -0.9708 3064630 Maybridge4_004376 FC(F)(F)c1ccc(SC(=O)CCn2c(=O)oc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G21 compound treatment 185778.0 28500.0 0.65 143355.0 15100.0 0.41 170053.0 23704.011183049 0.540924369256282 0.9297 0.9838 3178598 Maybridge4_004377 CSc1nc(nn1C(=O)N(C)C)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G22 compound treatment 154686.0 -2570.0 -0.06 121413.0 -6840.0 -0.2 139545.0 -6803.98881695099 -0.17112323520581 -0.2539 -0.9268 1190557 Maybridge4_004378 Fc1ccc(cc1)n2ccc(=O)c(n2)c3cc[nH]n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G23 mock treatment 180552.0 23300.0 0.54 157486.0 29200.0 0.77 180105.0 33756.011183049 0.747599230630839 1.1865 0.9893 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 G24 mock treatment 162158.0 4900.0 0.12 155374.0 27100.0 0.71 166463.0 20114.011183049 0.464043428464392 0.7501 0.8715 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H01 compound treatment 159431.0 2170.0 0.05 154038.0 25800.0 0.68 141321.0 -5027.98881695099 -0.125705872636209 0.3526 0.5065 3178599 Maybridge4_004379 FC(F)(F)c1ccc(Cn2c(=O)oc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H02 compound treatment 144473.0 -12800.0 -0.33 126112.0 -2150.0 -0.06 139274.0 -7074.98881695099 -0.178101235587062 -0.3307 -0.866 3178600 Maybridge4_004380 FC(F)(F)c1ccc(cc1)c2nc(cs2)C(=O)/C=C/N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H03 compound treatment 167594.0 10300.0 0.25 146483.0 18200.0 0.5 173477.0 27128.011183049 0.612714725879373 0.784 0.9485 1643215 Maybridge4_004381 Cc1cc(C(=O)NN)n(n1)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H04 compound treatment 168744.0 11500.0 0.28 120923.0 -7330.0 -0.22 127427.0 -18921.988816951 -0.496140405859656 -0.2531 -0.4156 3064634 Maybridge4_004382 Cc1nc2c(=O)n(nc(C)c2s1)c3cc(ccc3Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H05 compound treatment 185690.0 28400.0 0.65 134829.0 6570.0 0.19 146811.0 462.011183049006 0.0113430407118601 0.4909 0.7231 3178601 Maybridge4_004383 Cc1nc(nc(O)c1Cl)c2ccccc2OC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H06 compound treatment 189327.0 32100.0 0.73 131581.0 3320.0 0.1 146236.0 -112.988816950994 -0.00277927163077646 0.4742 0.6451 3178602 Maybridge4_004384 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4cccc(c4)C(F)(F)F)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H07 compound treatment 137908.0 -19400.0 -0.51 91277.0 -37000.0 -1.25 105143.0 -41205.988816951 -1.1726802882288 -1.6933 -0.9475 3064670 Maybridge4_004385 CC(C)(C)c1csc(n1)c2ccc(OC(F)(F)F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H08 compound treatment 202476.0 45200.0 0.99 141048.0 12800.0 0.35 156714.0 10365.011183049 0.246493479641464 0.9194 0.8501 1738969 Maybridge4_004386 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H09 compound treatment 196410.0 39100.0 0.87 139077.0 10800.0 0.3 155055.0 8706.01118304901 0.208132851371241 0.7983 0.8433 3064672 Maybridge4_004387 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)c3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H10 compound treatment 177532.0 20300.0 0.48 131978.0 3720.0 0.11 148347.0 1998.01118304901 0.048808620508023 0.3646 0.7435 3178603 Maybridge4_004388 O=C(c1ccno1)n2nccc2c3cc(no3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H11 compound treatment 188474.0 31200.0 0.71 161460.0 33200.0 0.86 159852.0 13503.011183049 0.317964045864574 1.0893 0.9402 3064674 Maybridge4_004389 CCOC(=O)c1[nH]ncc1Sc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H12 compound treatment 190594.0 33300.0 0.75 162571.0 34300.0 0.88 170839.0 24490.011183049 0.5575350490827 1.2676 0.9837 3178604 Maybridge4_004390 CCOC(=O)c1cc(nn1C(=O)C)c2ccc(Cl)s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H13 compound treatment 148601.0 -8660.0 -0.22 134607.0 6350.0 0.18 136840.0 -9508.98881695099 -0.241350344379095 -0.1635 -0.4372 1154209 Maybridge4_004391 CCOC(=O)c1nn(cc(Sc2ccc(Cl)cc2)c1=O)c3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H14 compound treatment 156437.0 -824.0 -0.02 139342.0 11100.0 0.31 147815.0 1466.01118304901 0.0358747642298576 0.1872 0.6005 3064675 Maybridge4_004392 Cc1cc(no1)c2nc(cs2)c3ccnn3C(=O)Nc4cccc(Cl)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H15 compound treatment 155607.0 -1650.0 -0.04 143175.0 14900.0 0.41 131181.0 -15167.988816951 -0.392530032381674 -0.0138 -0.0242 1612205 Maybridge4_004393 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(n1)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H16 compound treatment 154217.0 -3040.0 -0.08 112963.0 -15300.0 -0.47 125349.0 -20999.988816951 -0.554681213689175 -0.6364 -0.8698 3064677 Maybridge4_004394 Cc1nc(nc(Sc2ccccc2Cl)c1Oc3ccccc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H17 compound treatment 174932.0 17700.0 0.42 130237.0 1980.0 0.06 132995.0 -13353.988816951 -0.34342650176456 0.0761 0.1399 1277240 Maybridge4_004395 Cn1ccnc1Sc2cnc(SCC(=O)c3ccc(Cl)cc3)nc2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H18 compound treatment 197166.0 39900.0 0.89 158511.0 30300.0 0.79 150002.0 3653.01118304901 0.0887596608643713 1.0194 0.8558 3178605 Maybridge4_004396 COC(OC)c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H19 compound treatment 157348.0 87.4 0.0 100790.0 -27500.0 -0.89 110850.0 -35498.988816951 -0.988585877913432 -1.0828 -0.8144 1575021 Maybridge4_004397 Cc1onc2c(=O)n(nc(C)c12)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H20 compound treatment 194134.0 36900.0 0.83 141888.0 13600.0 0.38 137408.0 -8940.98881695099 -0.226497085840753 0.5641 0.6023 1613403 Maybridge4_004398 CCOC(=O)c1cnc(nc1Nc2ccc(C)cc2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H21 compound treatment 204687.0 47400.0 1.03 161821.0 33600.0 0.87 159588.0 13239.011183049 0.312005285845361 1.2771 0.9225 3178606 Maybridge4_004399 COc1ccccc1CC/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H22 compound treatment 185284.0 28000.0 0.64 134779.0 6520.0 0.18 157188.0 10839.011183049 0.257379903555793 0.6271 0.8737 3064678 Maybridge4_004400 FC(F)(F)COc1ccc(cn1)c2nc(cs2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H23 mock treatment 175763.0 18500.0 0.44 153791.0 25500.0 0.68 159060.0 12711.011183049 0.300058198622003 0.8162 0.9495 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 H24 mock treatment 155192.0 -2070.0 -0.05 125921.0 -2340.0 -0.07 136826.0 -9522.98881695099 -0.241717170078145 -0.209 -0.8149 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I01 compound treatment 94889.0 -62400.0 -1.93 92575.0 -35700.0 -1.2 115788.0 -30560.988816951 -0.835586360737264 -2.2851 -0.9457 1124762 Maybridge4_004401 Cc1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I02 compound treatment 154930.0 -2330.0 -0.06 125459.0 -2800.0 -0.08 140001.0 -6347.98881695099 -0.159410329145608 -0.1732 -0.9184 3064679 Maybridge4_004402 Oc1nnc(SCC=C)n1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I03 compound treatment 145245.0 -12000.0 -0.31 118142.0 -10100.0 -0.31 136598.0 -9750.98881695099 -0.247696107158776 -0.4988 -0.9951 3178607 Maybridge4_004403 Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I04 compound treatment 124480.0 -32800.0 -0.91 111502.0 -16800.0 -0.52 128792.0 -17556.988816951 -0.458150769107295 -1.089 -0.9531 3178608 Maybridge4_004404 O=C(Oc1ccc2ccccc2c1C3SCCS3)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I05 compound treatment 156131.0 -1130.0 -0.03 133078.0 4820.0 0.14 151465.0 5116.01118304901 0.123721206686785 0.1345 0.7187 3064680 Maybridge4_004405 Fc1cccc(c1)c2csc(COc3ccccc3Cl)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I06 compound treatment 144695.0 -12600.0 -0.33 138929.0 10700.0 0.3 155961.0 9612.01118304901 0.229132024419163 0.1161 0.2333 3064719 Maybridge4_004406 CCOC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I07 compound treatment 158884.0 1620.0 0.04 135928.0 7670.0 0.22 159128.0 12779.011183049 0.301599055518701 0.3223 0.8633 1539274 Maybridge4_004407 COc1ccc(cc1OC)c2nc(CS(=O)(=O)c3ccc(F)cc3)no2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I08 compound treatment 162030.0 4770.0 0.12 142058.0 13800.0 0.38 178350.0 32001.011183049 0.712394625966253 0.6989 0.8562 3064721 Maybridge4_004408 COC(=O)c1c(C)n[nH]c1c2snnc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I09 compound treatment 187250.0 30000.0 0.69 131169.0 2910.0 0.08 155139.0 8790.01118304901 0.210084878338409 0.5653 0.7832 3178609 Maybridge4_004409 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I10 compound treatment 117676.0 -39600.0 -1.12 107454.0 -20800.0 -0.66 116708.0 -29640.988816951 -0.807696961559465 -1.4934 -0.9753 3064722 Maybridge4_004410 FC(F)(F)c1ccccc1c2ncc(o2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I11 compound treatment 165074.0 7810.0 0.19 142908.0 14700.0 0.4 164661.0 18312.011183049 0.424814270938066 0.5879 0.9547 3178610 Maybridge4_004411 COC(=O)C1SCCN1S(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I12 compound treatment 172255.0 15000.0 0.36 123996.0 -4260.0 -0.13 158133.0 11784.011183049 0.278987012664927 0.295 0.6267 3064724 Maybridge4_004412 CCOC(=O)c1sc(COc2ccc(cc2)C3SCCS3)nc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I13 compound treatment 100834.0 -56400.0 -1.7 88597.0 -39700.0 -1.35 109542.0 -36806.988816951 -1.03007341094638 -2.3595 -0.9802 3178611 Maybridge4_004413 CCOC(=O)c1c(C)oc(c1S(=O)(=O)NCc2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I14 compound treatment 128484.0 -28800.0 -0.79 127417.0 -841.0 -0.02 129828.0 -16520.988816951 -0.429559567437405 -0.7166 -0.7988 1359873 Maybridge4_004414 CCOC(=O)c1sc(COc2ccc(cc2)C(C)(C)C)nc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I15 compound treatment 132419.0 -24800.0 -0.67 116594.0 -11700.0 -0.35 130016.0 -16332.988816951 -0.424393375013629 -0.8366 -0.9627 1719811 Maybridge4_004415 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I16 compound treatment 135182.0 -22100.0 -0.59 111309.0 -16900.0 -0.53 136225.0 -10123.988816951 -0.257497465539824 -0.793 -0.9538 3064726 Maybridge4_004416 Fc1ccc(NC(=O)Nc2csc(n2)c3cccs3)c(F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I17 compound treatment 147240.0 -10000.0 -0.26 123580.0 -4680.0 -0.14 144582.0 -1766.98881695099 -0.0437011852236293 -0.2539 -0.8583 3178696 Maybridge4_004417 CCOC(=O)c1cc(C)nc(Sc2ccccn2)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I18 compound treatment 150579.0 -6680.0 -0.17 132779.0 4520.0 0.13 152567.0 6218.01118304901 0.149839190526677 0.0628 0.2407 1015446 Maybridge4_004418 NNS(=O)(=O)c1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I19 compound treatment 156709.0 -552.0 -0.01 131042.0 2780.0 0.08 153588.0 7239.01118304901 0.173873249263666 0.1386 0.7223 3178697 Maybridge4_004419 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I20 compound treatment 150330.0 -6930.0 -0.18 131333.0 3080.0 0.09 155633.0 9284.01118304901 0.221543610459146 0.0769 0.2591 3064729 Maybridge4_004420 CC(C)n1c(SCC(=O)c2ccc(C)cc2)nc3cc(ccc13)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I21 compound treatment 167002.0 9740.0 0.24 138012.0 9750.0 0.27 161258.0 14909.011183049 0.349534121165769 0.4958 0.9866 3178698 Maybridge4_004421 CSc1n[nH]c(=O)n1C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I22 compound treatment 120037.0 -37200.0 -1.05 104429.0 -23800.0 -0.76 109654.0 -36694.988816951 -1.02650483264415 -1.6364 -0.9905 1629116 Maybridge4_004422 Fc1ccc(cc1)n2ccc(=O)c(n2)c3ccnc(S)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I23 mock treatment 105322.0 -51900.0 -1.54 95850.0 -32400.0 -1.07 111571.0 -34777.988816951 -0.965891801088866 -2.0663 -0.9787 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 I24 mock treatment 164899.0 7640.0 0.19 117286.0 -11000.0 -0.33 155222.0 8873.01118304901 0.212012643857499 0.0382 0.0876 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J01 compound treatment 121376.0 -35900.0 -1.01 93681.0 -34600.0 -1.15 123463.0 -22885.988816951 -0.608567075708691 -1.5982 -0.9703 3064730 Maybridge4_004423 Cc1cc(C)c(C#N)c(SCc2nc(no2)c3ccc(OC(F)(F)F)cc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J02 compound treatment 115508.0 -41800.0 -1.19 109966.0 -18300.0 -0.57 112984.0 -33364.988816951 -0.921771915023034 -1.551 -0.9616 3178699 Maybridge4_004424 COC(=O)c1noc(C)c1C(=O)/C=C/N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J03 compound treatment 159790.0 2530.0 0.06 150538.0 22300.0 0.6 156873.0 10524.011183049 0.250148886624238 0.5253 0.8077 1578491 Maybridge4_004425 CC(C)(C)c1cc(no1)C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J04 compound treatment 159163.0 1900.0 0.05 116703.0 -11600.0 -0.35 134473.0 -11875.988816951 -0.303870347443869 -0.3506 -0.7518 1270914 Maybridge4_004426 Cc1cc(no1)c2nc(cs2)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J05 compound treatment 135464.0 -21800.0 -0.58 115442.0 -12800.0 -0.39 141875.0 -4473.98881695099 -0.111648649724287 -0.6264 -0.8819 1517245 Maybridge4_004427 CN(C)C(=O)c1noc(C)c1c2cc[nH]c(=S)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J06 compound treatment 143024.0 -14200.0 -0.37 127668.0 -590.0 -0.02 131984.0 -14364.988816951 -0.370717347622603 -0.4383 -0.8349 1241417 Maybridge4_004428 CC(C)c1ccc(NC(=O)CSc2nccc(n2)c3c(C)nc4ccccn34)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J07 compound treatment 172196.0 14900.0 0.36 145942.0 17700.0 0.48 179052.0 32703.011183049 0.726519877326819 0.9032 0.9592 3064781 Maybridge4_004429 FC(F)(F)Oc1ccccc1c2nnc(o2)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J08 compound treatment 169553.0 12300.0 0.3 135541.0 7280.0 0.21 151074.0 4725.01118304901 0.114409709782653 0.3555 0.9408 1319855 Maybridge4_004430 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccno4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J09 compound treatment 163236.0 5980.0 0.15 134881.0 6620.0 0.19 147382.0 1033.01118304901 0.0253145866550228 0.2074 0.8669 3178700 Maybridge4_004431 Clc1ccccc1OCc2nc(cs2)c3ccnc(SCC(=O)c4ccccc4)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J10 compound treatment 147278.0 -9980.0 -0.26 140129.0 11900.0 0.33 137718.0 -8630.98881695099 -0.218414671086043 -0.0839 -0.1779 3178701 Maybridge4_004432 FC(F)(F)c1ccc(cc1)S(=O)(=O)n2nccc2c3cc(no3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J11 compound treatment 174833.0 17600.0 0.42 150177.0 21900.0 0.59 168466.0 22117.011183049 0.507144752676259 0.8726 0.9904 3064782 Maybridge4_004433 FC(F)(F)c1cccnc1SCc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J12 compound treatment 188794.0 31500.0 0.72 178261.0 50000.0 1.22 196836.0 50487.011183049 1.06598525607612 1.7364 0.9785 1133437 Maybridge4_004434 COC(OC)c1nc2sc(C(=O)OC)c(N)c2cc1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J13 compound treatment 120961.0 -36300.0 -1.02 98023.0 -30200.0 -0.99 119092.0 -27256.988816951 -0.736298976766667 -1.585 -0.9905 3178702 Maybridge4_004435 CN(C)/C=C(\Sc1ccc(cn1)C(F)(F)F)/C(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J14 compound treatment 131960.0 -25300.0 -0.68 110011.0 -18200.0 -0.57 124654.0 -21694.988816951 -0.574454064809058 -1.0549 -0.9962 3178703 Maybridge4_004436 Cc1cc(no1)c2nc(cs2)c3ccnn3S(=O)(=O)c4cccc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J15 compound treatment 144149.0 -13100.0 -0.34 123910.0 -4350.0 -0.13 126728.0 -19620.988816951 -0.51573638281757 -0.5685 -0.9006 3064785 Maybridge4_004437 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J16 compound treatment 143526.0 -13700.0 -0.36 109530.0 -18700.0 -0.58 127221.0 -19127.988816951 -0.501905422452567 -0.8338 -0.9815 3064786 Maybridge4_004438 COC(=O)c1c(C)nn(c1c2snnc2C)c3ccc(OC(F)(F)F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J17 compound treatment 138657.0 -18600.0 -0.49 99033.0 -29200.0 -0.95 115240.0 -31108.988816951 -0.852289123144206 -1.3264 -0.9682 3178704 Maybridge4_004439 Cc1cc(no1)c2noc(n2)c3cc(C)on3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J18 compound treatment 133973.0 -23300.0 -0.63 126238.0 -2020.0 -0.06 135745.0 -10603.988816951 -0.270147192788793 -0.5512 -0.806 3064787 Maybridge4_004440 CSc1[nH]c(=O)[nH]c(=O)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J19 compound treatment 122814.0 -34400.0 -0.96 96332.0 -31900.0 -1.05 119154.0 -27194.988816951 -0.734458721984 -1.5867 -0.9895 3178705 Maybridge4_004441 O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J20 compound treatment 163461.0 6200.0 0.15 137796.0 9540.0 0.27 143669.0 -2679.98881695099 -0.0664818728925492 0.2036 0.6473 1443040 Maybridge4_004442 CCOC(=O)c1cnc(nc1Nc2ccc(Cl)cc2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J21 compound treatment 209594.0 52300.0 1.13 164344.0 36100.0 0.92 188531.0 42182.011183049 0.911724948712292 1.7099 0.995 1496600 Maybridge4_004443 CN(C)C(=O)Oc1nc(NC(=O)C)nc(C)c1Oc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J22 compound treatment 141407.0 -15900.0 -0.42 121481.0 -6780.0 -0.2 132442.0 -13906.988816951 -0.358330496938637 -0.5633 -0.9635 1705322 Maybridge4_004444 Cc1nc(COc2ccc(cc2)C(C)(C)C)ncc1S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J23 mock treatment 223451.0 66200.0 1.38 175245.0 47000.0 1.16 198327.0 51978.011183049 1.09293164204718 2.0953 0.9951 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 J24 mock treatment 168746.0 11500.0 0.28 130135.0 1880.0 0.05 160389.0 14040.011183049 0.330054423754402 0.3816 0.879 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K01 compound treatment 167361.0 10100.0 0.24 120593.0 -7660.0 -0.23 141212.0 -5136.98881695099 -0.128477773786254 -0.0653 -0.182 3064790 Maybridge4_004445 FC(F)(F)c1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K02 compound treatment 151078.0 -6180.0 -0.16 101820.0 -26400.0 -0.85 136669.0 -9679.98881695099 -0.245833250893721 -0.7246 -0.8046 3178706 Maybridge4_004446 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1Cc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K03 compound treatment 160165.0 2900.0 0.07 135992.0 7730.0 0.22 167455.0 21106.011183049 0.485455343896382 0.4477 0.8336 3064791 Maybridge4_004447 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3ccc(C#N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K04 compound treatment 150635.0 -6630.0 -0.17 119092.0 -9170.0 -0.28 134833.0 -11515.988816951 -0.294296242981733 -0.4264 -0.9757 3065620 Maybridge4_004448 CC(C)(C)c1nnc(SCc2nc(no2)c3cccc(c3)n4cccc4)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K05 compound treatment 184120.0 26900.0 0.62 133875.0 5620.0 0.16 154201.0 7852.01118304901 0.188227920767325 0.5584 0.8376 3065621 Maybridge4_004449 FC(F)(F)c1ccc(cc1)c2csc(CS(=O)(=O)Cc3cccc(c3)C(F)(F)F)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K06 compound treatment 161308.0 4050.0 0.1 135040.0 6780.0 0.19 164804.0 18455.011183049 0.427943208589901 0.4155 0.8665 3065622 Maybridge4_004450 NNC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K07 compound treatment 170207.0 12900.0 0.31 129650.0 1390.0 0.04 152848.0 6499.01118304901 0.156469530752215 0.2929 0.8365 1292280 Maybridge4_004451 CC1(C)CCC(C)(C)c2cc(ccc21)c3csc(CC#N)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K08 compound treatment 188665.0 31400.0 0.72 128102.0 -156.0 0.0 157351.0 11002.011183049 0.261116029811922 0.561 0.7369 3065623 Maybridge4_004452 COC(=O)c1c(C)nn(C(=O)c2cccs2)c1c3snnc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K09 compound treatment 152564.0 -4700.0 -0.12 135540.0 7280.0 0.21 149621.0 3272.01118304901 0.0796004495192011 0.0961 0.3836 3065624 Maybridge4_004453 Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K10 compound treatment 162592.0 5330.0 0.13 137912.0 9650.0 0.27 143249.0 -3099.98881695099 -0.0770078243412226 0.1872 0.6037 3065625 Maybridge4_004454 Clc1cc(Cl)cc(OCc2nn[nH]n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K11 compound treatment 167597.0 10300.0 0.25 157673.0 29400.0 0.77 168345.0 21996.011183049 0.504555899146662 0.8798 0.9228 3178707 Maybridge4_004455 CC1(C)C(NS(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F)[C@@]4(C)CCC1C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K12 compound treatment 173188.0 15900.0 0.38 153662.0 25400.0 0.67 184136.0 37787.011183049 0.82711070524935 1.0852 0.9587 3065626 Maybridge4_004456 Oc1nnc(S)n1Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K13 compound treatment 155668.0 -1590.0 -0.04 126288.0 -1970.0 -0.06 132612.0 -13736.988816951 -0.353742735499941 -0.2605 -0.7225 1404401 Maybridge4_004457 Cc1cc(C)c2cc([nH]c2c1)C(=O)Nc3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K14 compound treatment 157567.0 306.0 0.01 119418.0 -8840.0 -0.27 134153.0 -12195.988816951 -0.312400535877136 -0.3292 -0.8029 1365668 Maybridge4_004458 Cc1nc(COc2ccc(cc2)C(C)(C)C)sc1C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K15 compound treatment 155175.0 -2090.0 -0.05 144211.0 16000.0 0.44 134694.0 -11654.988816951 -0.297990110959989 0.05 0.0941 3065627 Maybridge4_004459 Cc1c(sc2ccccc12)C3=NNC(O)(C3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K16 compound treatment 170375.0 13100.0 0.31 97282.0 -31000.0 -1.02 122695.0 -23653.988816951 -0.630719216977439 -0.7701 -0.6221 1324032 Maybridge4_004460 NC(=S)CS(=O)(=O)c1ccccn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K17 compound treatment 180251.0 23000.0 0.54 120564.0 -7690.0 -0.23 142627.0 -3721.98881695099 -0.09265026161928 0.1232 0.2086 1539758 Maybridge4_004461 CN(C)C(=O)Nc1c(C)onc1c2c(Cl)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K18 compound treatment 170832.0 13600.0 0.33 142083.0 13800.0 0.38 175698.0 29349.011183049 0.658503141767988 0.7882 0.9524 3065628 Maybridge4_004462 CCOC(=O)CSc1nc2cc(Cl)c(Cl)cc2n1CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K19 compound treatment 188104.0 30800.0 0.7 141791.0 13500.0 0.37 178072.0 31723.011183049 0.706784767253915 1.03 0.9672 1230780 Maybridge4_004463 Cc1cc(NC(=O)NN2CCOCC2)nn1c3c(Cl)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K20 compound treatment 175333.0 18100.0 0.43 132454.0 4200.0 0.12 157768.0 11419.011183049 0.270656644839096 0.4722 0.9084 3065629 Maybridge4_004464 CCOC(=O)c1sc(nc1OC(=O)c2ccc(cc2)C(F)(F)F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K21 compound treatment 156784.0 -477.0 -0.01 132655.0 4400.0 0.13 155733.0 9384.01118304901 0.223858823499926 0.1949 0.7584 3178708 Maybridge4_004465 Clc1cccc(c1)n2c(SCC=C)n[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K22 compound treatment 171406.0 14100.0 0.34 132544.0 4290.0 0.12 150294.0 3945.01118304901 0.0957640444665705 0.3213 0.863 3065630 Maybridge4_004466 NNC(=O)Cc1cc(Br)sc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K23 mock treatment 176605.0 19300.0 0.46 156053.0 27800.0 0.73 177199.0 30850.011183049 0.689108485723275 1.083 0.9817 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 K24 mock treatment 154003.0 -3260.0 -0.08 129260.0 1000.0 0.03 165135.0 18786.011183049 0.435175182666843 0.2206 0.4971 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L01 compound treatment 145989.0 -11300.0 -0.29 119881.0 -8380.0 -0.25 121455.0 -24893.988816951 -0.666745032675493 -0.698 -0.9069 3178709 Maybridge4_004467 CC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L02 compound treatment 134882.0 -22400.0 -0.6 123706.0 -4550.0 -0.13 143110.0 -3238.98881695099 -0.0804978765932571 -0.4701 -0.7589 3065631 Maybridge4_004468 CCOC(=O)c1cc(on1)C(=O)/C=C/N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L03 compound treatment 179705.0 22400.0 0.52 160213.0 32000.0 0.83 162520.0 16171.011183049 0.377636707555852 0.9991 0.9508 3178710 Maybridge4_004469 Cc1cc(no1)c2nnc(o2)c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L04 compound treatment 166300.0 9040.0 0.22 131328.0 3070.0 0.09 151536.0 5187.01118304901 0.125409526981619 0.25 0.9339 3178711 Maybridge4_004470 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccccc3C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L05 compound treatment 201510.0 44200.0 0.97 127072.0 -1190.0 -0.03 156052.0 9703.01118304901 0.23123455306549 0.6753 0.6748 1698871 Maybridge4_004471 O=C(Nc1ccno1)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L06 compound treatment 148375.0 -8890.0 -0.23 109291.0 -19000.0 -0.59 125081.0 -21267.988816951 -0.562294261939928 -0.7984 -0.9413 3065632 Maybridge4_004472 COC(Cn1c(S)nnc1c2ccccc2)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L07 compound treatment 111641.0 -45600.0 -1.32 89381.0 -38900.0 -1.32 104210.0 -42138.988816951 -1.20355272202938 -2.2222 -0.999 3178712 Maybridge4_004473 FC(F)(F)Oc1ccc(cc1)c2nnc(o2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L08 compound treatment 133309.0 -24000.0 -0.64 110531.0 -17700.0 -0.55 118995.0 -27353.988816951 -0.739179755723031 -1.1172 -0.993 3178713 Maybridge4_004474 COC(Cn1c(SCC(=O)c2cccc(c2)C(F)(F)F)nnc1c3ccc(Cl)cc3)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L09 compound treatment 293984.0 137000.0 2.42 201084.0 72800.0 1.66 247813.0 101464.011183049 1.87724656494522 3.4397 0.9876 3065633 Maybridge4_004475 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)Nc3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L10 compound treatment 150371.0 -6890.0 -0.18 138154.0 9900.0 0.28 137010.0 -9338.98881695099 -0.236898816642664 -0.0782 -0.1933 3178714 Maybridge4_004476 COC(Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3ccccc3)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L11 compound treatment 250812.0 93600.0 1.82 292757.0 164000.0 2.98 303765.0 157416.011183049 2.56685378606826 4.2506 0.9815 3065634 Maybridge4_004477 Cc1ccc(CSc2ncccc2C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L12 compound treatment 149613.0 -7650.0 -0.2 142986.0 14700.0 0.41 152113.0 5764.01118304901 0.139101543277025 0.2015 0.4279 3065635 Maybridge4_004478 CSc1nccc(n1)c2c(C)onc2c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L13 compound treatment 151777.0 -5480.0 -0.14 132879.0 4620.0 0.13 142824.0 -3524.98881695099 -0.0876889881315991 -0.0548 -0.2601 1231547 Maybridge4_004479 Cc1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L14 compound treatment 163482.0 6220.0 0.15 114791.0 -13500.0 -0.41 144470.0 -1878.98881695099 -0.0464883556206988 -0.1766 -0.4001 3178715 Maybridge4_004480 Cc1cc(no1)c2nc(C)c(s2)c3nnc(SCC(=O)Nc4ccccc4)n3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L15 compound treatment 189869.0 32600.0 0.74 165098.0 36800.0 0.94 162100.0 15751.011183049 0.368308437649942 1.1828 0.9447 1650913 Maybridge4_004481 CN(C)C(=O)Oc1nc(C)nc(C)c1Oc2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L16 compound treatment 155963.0 -1300.0 -0.03 122184.0 -6070.0 -0.18 140034.0 -6314.98881695099 -0.158564076674288 -0.2145 -0.8849 3178716 Maybridge4_004482 Cc1c(sc2nc(nn12)c3ccc(Cl)cc3)C(=O)Oc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L17 compound treatment 158621.0 1360.0 0.03 111734.0 -16500.0 -0.51 125769.0 -20579.988816951 -0.542779463743366 -0.5891 -0.7892 3065636 Maybridge4_004483 Cc1cc(no1)c2noc(n2)c3snnc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L18 compound treatment 158742.0 1480.0 0.04 120653.0 -7600.0 -0.23 126801.0 -19547.988816951 -0.513685349774564 -0.4065 -0.7222 1687470 Maybridge4_004484 O=c1[nH]c(Nc2ccccc2)c(C#N)c(=O)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L19 compound treatment 133393.0 -23900.0 -0.64 110975.0 -17300.0 -0.54 125149.0 -21199.988816951 -0.56036121802765 -1.004 -0.997 3178791 Maybridge4_004485 COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L20 compound treatment 190807.0 33500.0 0.76 146050.0 17800.0 0.48 160754.0 14405.011183049 0.338249188147537 0.9133 0.9493 1451924 Maybridge4_004486 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(N)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L21 compound treatment 173385.0 16100.0 0.38 111297.0 -17000.0 -0.53 136833.0 -9515.98881695099 -0.241533752864252 -0.2217 -0.3194 3065637 Maybridge4_004487 FC(F)(F)c1cnc(S)c(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L22 compound treatment 167043.0 9780.0 0.24 152641.0 24400.0 0.65 149713.0 3364.01118304901 0.0818141932338974 0.5586 0.8032 3178792 Maybridge4_004488 CCOC(=O)CSc1nc2sccn2c1/C=N/c3cc(Cl)cc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L23 mock treatment 278909.0 122000.0 2.22 237365.0 109000.0 2.26 277320.0 130971.011183049 2.26224012246811 3.8913 1.0 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 L24 mock treatment 152309.0 -4950.0 -0.13 134614.0 6360.0 0.18 151812.0 5463.01118304901 0.131965252370237 0.1078 0.421 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M01 compound treatment 101333.0 -55900.0 -1.69 82500.0 -45800.0 -1.61 124296.0 -22052.988816951 -0.584677510756792 -2.2372 -0.9323 3065638 Maybridge4_004489 Cc1oc(cc1C(=O)C(=C2SCCS2)C#N)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M02 compound treatment 137687.0 -19600.0 -0.52 134859.0 6600.0 0.19 144119.0 -2229.98881695099 -0.0552365214560697 -0.2238 -0.4034 3065639 Maybridge4_004490 Nc1nnc(SCc2nc(no2)c3ccccc3)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M03 compound treatment 143696.0 -13600.0 -0.35 121326.0 -6930.0 -0.21 137212.0 -9136.98881695099 -0.231616033921036 -0.4568 -0.9718 1454547 Maybridge4_004491 C1COc2ccc(cc2OC1)c3csc(n3)c4ccc(cc4)c5csnn5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M04 compound treatment 152578.0 -4680.0 -0.12 136451.0 8190.0 0.23 152555.0 6206.01118304901 0.149555778321994 0.1512 0.5048 3178793 Maybridge4_004492 CCN(CC)C(=O)Oc1nnc(SC(C)C)n1c2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M05 compound treatment 162583.0 5320.0 0.13 136745.0 8490.0 0.24 157678.0 11329.011183049 0.2685996392712 0.3684 0.9633 1188621 Maybridge4_004493 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2csc(n2)c3ccno3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M06 compound treatment 120713.0 -36500.0 -1.03 122563.0 -5690.0 -0.17 123806.0 -22542.988816951 -0.598712948177707 -1.036 -0.863 3178794 Maybridge4_004494 Clc1ccccc1C(=O)Oc2ccc(cc2)C3=NCCS3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M07 compound treatment 160784.0 3520.0 0.09 131397.0 3140.0 0.09 154874.0 8525.01118304901 0.203923153819034 0.2199 0.9191 3065640 Maybridge4_004495 Cc1ccc(cc1)c2noc(n2)c3cc(nn3Cc4ccccc4)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M08 compound treatment 139185.0 -18100.0 -0.48 125142.0 -3120.0 -0.09 139279.0 -7069.98881695099 -0.177972374863549 -0.4311 -0.8331 3178795 Maybridge4_004496 COCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M09 compound treatment 175618.0 18400.0 0.43 140050.0 11800.0 0.33 162505.0 16156.011183049 0.377303972759138 0.6575 0.9936 1583006 Maybridge4_004497 Cc1c(cc(c2ccccc2)n1CCCN3CCOCC3)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M10 compound treatment 114888.0 -42400.0 -1.21 103108.0 -25100.0 -0.81 113357.0 -32991.988816951 -0.910203027616379 -1.6924 -0.9846 3065641 Maybridge4_004498 FC(F)(F)c1ccccc1C(=O)NC(=O)NN2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M11 compound treatment 185465.0 28200.0 0.65 128162.0 -95.7 0.0 146404.0 55.0111830490059 0.00135240632073946 0.3733 0.5761 1136828 Maybridge4_004499 CSc1c(C#N)c(nn1c2ccccc2)c3cc(oc3C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M12 compound treatment 160494.0 3230.0 0.08 135882.0 7620.0 0.22 149704.0 3355.01118304901 0.0815976895825033 0.2174 0.8927 3065642 Maybridge4_004500 NNC(=O)c1cccc(COc2ccc(cc2)C3SCCS3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M13 compound treatment 110682.0 -46600.0 -1.36 103568.0 -24700.0 -0.79 124210.0 -22138.988816951 -0.58713731764714 -1.5778 -0.9418 1241045 Maybridge4_004501 COc1ccc2[nH]c(cc2c1)C(=O)N(C)c3ccc(F)cc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M14 compound treatment 140786.0 -16500.0 -0.43 129943.0 1690.0 0.05 135973.0 -10375.988816951 -0.264133408160302 -0.3743 -0.7349 1234233 Maybridge4_004502 COc1ccc(OC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M15 compound treatment 142983.0 -14300.0 -0.37 134023.0 5770.0 0.16 135314.0 -11034.988816951 -0.281540967465016 -0.283 -0.572 3178796 Maybridge4_004503 CSc1sc(C2=NNC(O)(C2)C(F)(F)F)c3c1C(=O)CCC3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M16 compound treatment 148507.0 -8750.0 -0.22 124311.0 -3950.0 -0.12 151462.0 5113.01118304901 0.123649852215991 -0.1253 -0.4453 3065643 Maybridge4_004504 Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M17 compound treatment 161705.0 4440.0 0.11 137086.0 8830.0 0.25 153073.0 6724.01118304901 0.161769923585849 0.2998 0.9495 1507802 Maybridge4_004505 CN(C(=O)N1CCCCC1)c2c(C)onc2c3c(Cl)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M18 compound treatment 118493.0 -38800.0 -1.1 131167.0 2910.0 0.08 126741.0 -19607.988816951 -0.515371052858315 -0.883 -0.7265 3178797 Maybridge4_004506 CN(C)/C=C/C(=O)c1sc(COc2ccccc2Cl)nc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M19 compound treatment 157572.0 311.0 0.01 138440.0 10200.0 0.28 156996.0 10647.011183049 0.252974137477232 0.3149 0.8267 3065644 Maybridge4_004507 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M20 compound treatment 150582.0 -6680.0 -0.17 136964.0 8710.0 0.24 154869.0 8520.01118304901 0.203806795050882 0.1608 0.4453 3178798 Maybridge4_004508 CC(C)n1c(SCC(=O)C(C)(C)C)nc2cc(ccc12)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M21 compound treatment 155721.0 -1540.0 -0.04 124454.0 -3800.0 -0.11 144419.0 -1929.98881695099 -0.0477581969244983 -0.1145 -0.8966 3065645 Maybridge4_004509 Oc1nnc(S)n1c2ccccc2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M22 compound treatment 120294.0 -37000.0 -1.04 94725.0 -33500.0 -1.11 112326.0 -34022.988816951 -0.942259255873065 -1.7876 -0.9977 3178799 Maybridge4_004510 Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(c3)C(F)(F)F)no2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M23 mock treatment 183920.0 26700.0 0.62 139254.0 11000.0 0.31 153979.0 7630.01118304901 0.183035812966302 0.6378 0.8968 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 M24 mock treatment 186788.0 29500.0 0.68 125867.0 -2390.0 -0.07 152401.0 6052.01118304901 0.145916718097269 0.434 0.6245 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N01 compound treatment 120709.0 -36600.0 -1.03 119180.0 -9080.0 -0.27 114464.0 -31884.988816951 -0.876057647712097 -1.2561 -0.9122 3065646 Maybridge4_004511 CC(C)(C)c1cc(C(=O)Oc2cccc(c2)C(F)(F)F)n(Cc3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N02 compound treatment 132304.0 -25000.0 -0.67 111365.0 -16900.0 -0.52 126145.0 -20203.988816951 -0.532154634025896 -0.9986 -0.9929 1256051 Maybridge4_004512 CCOC(=O)c1nc(sc1c2ccnn2C(=O)NC(C)C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N03 compound treatment 150297.0 -6960.0 -0.18 137917.0 9660.0 0.27 138375.0 -7973.98881695099 -0.201341155807063 -0.0625 -0.1639 3065647 Maybridge4_004513 Cc1nn(c(C(=O)Sc2cccc(c2)C(F)(F)F)c1Br)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N04 compound treatment 98453.0 -58800.0 -1.79 84845.0 -43400.0 -1.51 92549.0 -53799.988816951 -1.60924679390049 -2.8331 -0.9974 3178800 Maybridge4_004514 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N05 compound treatment 142504.0 -14800.0 -0.39 112979.0 -15300.0 -0.47 125740.0 -20608.988816951 -0.543600110301383 -0.808 -0.9905 1543758 Maybridge4_004515 O=C(NN1CCOCC1)Nc2ccno2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N06 compound treatment 124534.0 -32700.0 -0.91 117311.0 -10900.0 -0.33 132042.0 -14306.988816951 -0.369146534383124 -0.9283 -0.8977 3178801 Maybridge4_004516 COC(Cn1c(SCc2ccc(Cl)cc2)nnc1c3ccccc3)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N07 compound treatment 141525.0 -15700.0 -0.41 125328.0 -2930.0 -0.09 137102.0 -9246.98881695099 -0.234491898043787 -0.4231 -0.8776 3065648 Maybridge4_004517 Cc1ccc(SC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N08 compound treatment 152818.0 -4440.0 -0.11 117227.0 -11000.0 -0.33 146732.0 383.011183049006 0.00940590996902867 -0.2523 -0.7156 3178802 Maybridge4_004518 CN(C)/C=C/C(=O)c1c(C)onc1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N09 compound treatment 172903.0 15600.0 0.37 138905.0 10600.0 0.3 157730.0 11381.011183049 0.269788273540668 0.5424 0.9905 3065649 Maybridge4_004519 COC(=O)c1noc(C)c1C(=O)/C=C/N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N10 compound treatment 142489.0 -14800.0 -0.39 124149.0 -4110.0 -0.12 125029.0 -21319.988816951 -0.563773103601821 -0.6182 -0.891 3178803 Maybridge4_004520 COC(OC)c1c(cnn1c2ccccc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N11 compound treatment 189558.0 32300.0 0.73 171942.0 43700.0 1.09 179049.0 32700.011183049 0.726459636545833 1.4727 0.9806 3178804 Maybridge4_004521 CCOC(=O)c1cc(CSc2nnc(O)n2c3ccccc3)nn1C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N12 compound treatment 175057.0 17800.0 0.42 139379.0 11100.0 0.31 167950.0 21601.011183049 0.496091435511774 0.7085 0.983 3065650 Maybridge4_004522 CCOC(Cc1nnc(S)n1C)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N13 compound treatment 123294.0 -34000.0 -0.95 109268.0 -19000.0 -0.59 121114.0 -25234.988816951 -0.67670878241547 -1.2794 -0.9799 1195492 Maybridge4_004523 CC(C)(C)c1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N14 compound treatment 106065.0 -51200.0 -1.52 88877.0 -39400.0 -1.34 110119.0 -36229.988816951 -1.01172126016246 -2.2341 -0.9871 1316271 Maybridge4_004524 Clc1ccc(cc1)c2c(cnn2S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N15 compound treatment 130717.0 -26500.0 -0.72 113028.0 -15200.0 -0.47 115983.0 -30365.988816951 -0.829659182881722 -1.1658 -0.9757 3065651 Maybridge4_004525 CN(C)/C=C(/Sc1ccc(C)cc1)\C(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N16 compound treatment 100174.0 -57100.0 -1.73 85724.0 -42500.0 -1.47 93648.0 -52700.988816951 -1.56936679543298 -2.7523 -0.9978 3178805 Maybridge4_004526 Cc1c(NC(=O)Nc2ccccc2)sc3nc(nn13)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N17 compound treatment 149955.0 -7310.0 -0.19 114187.0 -14100.0 -0.43 120411.0 -25937.988816951 -0.697327673690598 -0.7591 -0.9029 3065652 Maybridge4_004527 COCc1nc(S)c(C#N)cc1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N18 compound treatment 138155.0 -19100.0 -0.51 122380.0 -5880.0 -0.17 144447.0 -1901.98881695099 -0.0470609761864146 -0.4201 -0.7817 3065697 Maybridge4_004528 NC(=S)c1cnccc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N19 compound treatment 148031.0 -9230.0 -0.24 126869.0 -1390.0 -0.04 137370.0 -8978.98881695099 -0.22748900300527 -0.2915 -0.8809 3065698 Maybridge4_004529 COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N20 compound treatment 149204.0 -8060.0 -0.21 110485.0 -17800.0 -0.55 132841.0 -13507.988816951 -0.347571264243711 -0.6387 -0.9329 3065699 Maybridge4_004530 COc1ccc(cc1)c2nc(COc3ccccc3Cl)nc(SC)c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N21 compound treatment 150009.0 -7250.0 -0.18 133423.0 5170.0 0.15 143652.0 -2696.98881695099 -0.0669073544740959 -0.0605 -0.2464 1685558 Maybridge4_004531 CCOC(=O)c1cc(on1)c2csc(Nc3ccccc3Cl)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N22 compound treatment 140535.0 -16700.0 -0.44 124013.0 -4240.0 -0.13 129327.0 -17021.988816951 -0.443360116224557 -0.5821 -0.9141 3065700 Maybridge4_004532 CSc1nnc(c2ccc(Cl)cc2Cl)n1Cc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N23 mock treatment 170194.0 12900.0 0.31 130167.0 1910.0 0.06 154085.0 7736.01118304901 0.185515844551273 0.3181 0.8696 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 N24 mock treatment 166194.0 8930.0 0.22 134009.0 5750.0 0.16 160754.0 14405.011183049 0.338249188147537 0.4149 0.9564 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O01 compound treatment 145890.0 -11400.0 -0.29 110937.0 -17300.0 -0.54 138496.0 -7852.98881695099 -0.19820498286914 -0.5945 -0.9232 3065702 Maybridge4_004533 FC(F)(F)Oc1ccccc1NC(=S)NCc2ccc3OCCc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O02 compound treatment 138923.0 -18300.0 -0.48 99712.0 -28500.0 -0.93 125502.0 -20846.988816951 -0.550341462122534 -1.1334 -0.9582 3065703 Maybridge4_004534 CC(C)Sc1nnc(O)n1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O03 compound treatment 142167.0 -15100.0 -0.39 107048.0 -21200.0 -0.67 126002.0 -20346.988816951 -0.536192120760269 -0.9236 -0.9787 3065704 Maybridge4_004535 FC(F)(F)c1ccc(cc1)c2csc(n2)c3ccc(cc3)c4csnn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O04 compound treatment 154569.0 -2690.0 -0.07 105151.0 -23100.0 -0.73 150207.0 3858.01118304901 0.0936785054655159 -0.409 -0.5502 1506889 Maybridge4_004536 Clc1ccc(CSCc2cc(=O)[nH]c(=O)[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O05 compound treatment 185554.0 28300.0 0.65 131630.0 3370.0 0.1 149463.0 3114.01118304901 0.0757955035135668 0.4747 0.7179 3178806 Maybridge4_004537 FC(F)(F)Oc1ccc(cc1)c2nc(CS(=O)(=O)Cc3ccco3)no2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O06 compound treatment 164433.0 7170.0 0.18 141664.0 13400.0 0.37 165915.0 19566.011183049 0.4521593573793 0.5761 0.944 3065705 Maybridge4_004538 FC(F)(F)c1ccc(cc1)c2nnc(SCC=C)[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O07 compound treatment 138570.0 -18700.0 -0.49 106128.0 -22100.0 -0.7 127017.0 -19331.988816951 -0.50762273571016 -0.983 -0.9865 3178807 Maybridge4_004539 Fc1ccc(c2nc(no2)c3ccc(cc3)C(F)(F)F)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O08 compound treatment 171824.0 14600.0 0.35 122396.0 -5860.0 -0.17 141518.0 -4830.98881695099 -0.120701225949657 0.0307 0.0754 3065706 Maybridge4_004540 FC(F)(F)c1ccc(cc1)C(=O)Sc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O09 compound treatment 180745.0 23500.0 0.55 138531.0 10300.0 0.29 161799.0 15450.011183049 0.361608221784532 0.6902 0.9645 1707697 Maybridge4_004541 Fc1ccc(cc1)n2nc(cc2NC(=O)C3CCC3)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O10 compound treatment 161347.0 4090.0 0.1 136182.0 7920.0 0.22 139473.0 -6875.98881695099 -0.17297592730014 0.0872 0.2908 3065707 Maybridge4_004542 N/C(=N\O)/CS(=O)(=O)Cc1cccc(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O11 compound treatment 169514.0 12300.0 0.29 136667.0 8410.0 0.24 166513.0 20164.011183049 0.465125761652134 0.5753 0.9599 3178808 Maybridge4_004543 COC(=O)C1SCCN1C(=O)c2cc(oc2C)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O12 compound treatment 162762.0 5500.0 0.13 137633.0 9380.0 0.26 162289.0 15940.011183049 0.372509163067765 0.4448 0.9354 3065708 Maybridge4_004544 FC(F)(F)c1ccc(COc2ccc(C#N)cc2Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O13 compound treatment 156535.0 -726.0 -0.02 119395.0 -8860.0 -0.27 141995.0 -4353.98881695099 -0.10861060566264 -0.2268 -0.7876 3178809 Maybridge4_004545 Cc1oc(cc1C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O14 compound treatment 140746.0 -16500.0 -0.43 93840.0 -34400.0 -1.15 372044.0 225695.011183049 3.21801389275781 0.9448 0.2743 1687767 Maybridge4_004546 Clc1cccc(Cl)c1Cc2nc(cs2)C(=O)NCc3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O15 compound treatment 146249.0 -11000.0 -0.28 119211.0 -9050.0 -0.27 136567.0 -9781.98881695099 -0.248509749236677 -0.4645 -0.9985 1449045 Maybridge4_004547 COC(=O)c1c(C)oc(C)c1S(=O)(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O16 compound treatment 149297.0 -7960.0 -0.2 107937.0 -20300.0 -0.64 138279.0 -8069.98881695099 -0.203831184366755 -0.6039 -0.8621 1404470 Maybridge4_004548 CCn1nc(C)cc1C(=O)NN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O17 compound treatment 184966.0 27700.0 0.64 131929.0 3670.0 0.11 157303.0 10954.011183049 0.26001621973109 0.5788 0.8312 3178810 Maybridge4_004549 CN(C)N/C(=N\O)/c1c(F)cccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O18 compound treatment 183249.0 26000.0 0.6 153274.0 25000.0 0.66 184462.0 38113.011183049 0.833460416938112 1.2115 0.9903 3065709 Maybridge4_004550 N/C(=N\O)/COc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O19 compound treatment 186217.0 29000.0 0.66 148986.0 20700.0 0.56 177090.0 30741.011183049 0.686895096300105 1.1022 0.9962 3178811 Maybridge4_004551 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O20 compound treatment 141027.0 -16200.0 -0.43 103159.0 -25100.0 -0.8 130079.0 -16269.988816951 -0.422663667471115 -0.9544 -0.951 3065711 Maybridge4_004552 CCn1nc(C)c(Br)c1C(=O)Oc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O21 compound treatment 181138.0 23900.0 0.56 143665.0 15400.0 0.42 164450.0 18101.011183049 0.420192421816707 0.8073 0.991 3178882 Maybridge4_004553 Cc1ccc(CSc2nnc([nH]2)c3ccc(cc3)C(C)(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O22 compound treatment 134233.0 -23000.0 -0.62 102027.0 -26200.0 -0.84 116640.0 -29708.988816951 -0.809751877972315 -1.3119 -0.9915 3178883 Maybridge4_004554 Cc1cc(OCc2noc(CSc3ccc(cn3)C(F)(F)F)n2)cc(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O23 mock treatment 171824.0 14600.0 0.35 146099.0 17800.0 0.49 180613.0 34264.011183049 0.7577223186587 0.9186 0.9521 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 O24 mock treatment 172917.0 15700.0 0.37 150079.0 21800.0 0.59 170563.0 24214.011183049 0.551711249593919 0.8719 0.9832 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P01 compound treatment 141593.0 -15700.0 -0.41 129453.0 1200.0 0.03 134475.0 -11873.988816951 -0.303817092657852 -0.3925 -0.7667 1165145 Maybridge4_004555 CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P02 compound treatment 162790.0 5530.0 0.14 123497.0 -4760.0 -0.14 134218.0 -12130.988816951 -0.310666324227236 -0.1823 -0.4967 3178884 Maybridge4_004556 CCOC(=O)c1cc(on1)c2ccnn2C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P03 compound treatment 160816.0 3560.0 0.09 149616.0 21400.0 0.57 150350.0 4001.01118304901 0.0971058399000936 0.4382 0.7441 3065712 Maybridge4_004557 Cc1cc(no1)c2onc(C)c2C(=O)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P04 compound treatment 136385.0 -20900.0 -0.56 119328.0 -8930.0 -0.27 125871.0 -20477.988816951 -0.539894393605358 -0.7877 -0.9603 3178885 Maybridge4_004558 Cc1nc(nc(Sc2cccc(c2)C(F)(F)F)c1C)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P05 compound treatment 169959.0 12700.0 0.3 129839.0 1580.0 0.05 135659.0 -10689.988816951 -0.272417982177904 0.0451 0.1097 3065713 Maybridge4_004559 CCOC(=O)c1noc(C)c1c2csc(COc3cc(Cl)cc(Cl)c3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P06 compound treatment 147622.0 -9640.0 -0.25 114473.0 -13800.0 -0.42 127121.0 -19227.988816951 -0.504706997805464 -0.678 -0.9645 3178886 Maybridge4_004560 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3cc(no3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P07 compound treatment 148289.0 -8970.0 -0.23 108700.0 -19600.0 -0.61 136760.0 -9588.98881695099 -0.243446961635448 -0.6271 -0.8981 1465099 Maybridge4_004561 Cc1cc(no1)c2onc(C)c2C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P08 compound treatment 154144.0 -3120.0 -0.08 105588.0 -22700.0 -0.72 126445.0 -19903.988816951 -0.52369766901075 -0.7629 -0.8542 1505757 Maybridge4_004562 Cc1nc2ccccn2c1c3ccnn3S(=O)(=O)c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P09 compound treatment 139589.0 -17700.0 -0.47 99676.0 -28600.0 -0.93 111002.0 -35346.988816951 -0.983791275458398 -1.3737 -0.9597 3065714 Maybridge4_004563 COC(=O)c1noc(C)c1c2ccnn2C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P10 compound treatment 162402.0 5140.0 0.13 150932.0 22700.0 0.61 133159.0 -13189.988816951 -0.339017438788559 0.2275 0.322 3178887 Maybridge4_004564 COC(=O)c1cnn(c1/C=N/c2ccc(C)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P11 compound treatment 209740.0 52500.0 1.13 180532.0 52300.0 1.27 198350.0 52001.011183049 1.09334558074837 2.0167 0.9979 3178888 Maybridge4_004565 CC(C)(C)c1ccc(cc1Cn2nnc(n2)c3cccc(c3)C(F)(F)F)c4ncon4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P12 compound treatment 179935.0 22700.0 0.53 167049.0 38800.0 0.98 171676.0 25327.011183049 0.575137366259449 1.2055 0.9595 1198897 Maybridge4_004566 CC(=O)N(C(=O)C)c1nccc(n1)c2c(C)onc2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P13 compound treatment 134264.0 -23000.0 -0.62 115075.0 -13200.0 -0.4 133960.0 -12388.988816951 -0.317554376537815 -0.772 -0.9623 1188766 Maybridge4_004567 Clc1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P14 compound treatment 142055.0 -15200.0 -0.4 111054.0 -17200.0 -0.53 124495.0 -21853.988816951 -0.578991421161184 -0.8721 -0.9885 1729683 Maybridge4_004568 CC(C)NC(=O)n1ncc(c1c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P15 compound treatment 157480.0 219.0 0.01 120347.0 -7910.0 -0.24 150576.0 4227.01118304901 0.102516010950247 -0.0743 -0.2879 1416020 Maybridge4_004569 Cc1[nH]c(=S)[nH]c(=O)c1Oc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P16 compound treatment 144740.0 -12500.0 -0.32 122729.0 -5530.0 -0.16 132141.0 -14207.988816951 -0.36646677591885 -0.4937 -0.9561 3065738 Maybridge4_004570 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Sc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P17 compound treatment 186161.0 28900.0 0.66 130780.0 2520.0 0.07 146497.0 148.011183049006 0.00363762825340368 0.4265 0.6399 1418463 Maybridge4_004571 CCOC(=O)c1cc(C#N)c(S)nc1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P18 compound treatment 125099.0 -32200.0 -0.89 104382.0 -23900.0 -0.76 116158.0 -30190.988816951 -0.824347189854148 -1.4293 -0.998 3065739 Maybridge4_004572 Cn1c(S)nnc1c2ncc(cc2Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P19 compound treatment 164592.0 7330.0 0.18 127376.0 -882.0 -0.03 143187.0 -3161.98881695099 -0.0785641405082974 0.0431 0.2187 3065740 Maybridge4_004573 Cc1onc(C(=O)NN)c1c2csc(COc3ccc(Cl)cc3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P20 compound treatment 201712.0 44500.0 0.98 139374.0 11100.0 0.31 153336.0 6987.01118304901 0.167955825592056 0.8398 0.8087 1093995 Maybridge4_004574 NC(=S)COc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P21 compound treatment 199129.0 41900.0 0.93 144871.0 16600.0 0.45 170491.0 24142.011183049 0.550190405115956 1.1147 0.9533 3178889 Maybridge4_004575 Cc1cc(no1)c2nc(cs2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P22 compound treatment 159851.0 2590.0 0.06 127455.0 -803.0 -0.02 127277.0 -19071.988816951 -0.50033740394252 -0.2654 -0.5255 3065741 Maybridge4_004576 CC(C)S(=O)(=O)/C(=C/N1CCC(CC1)C(F)(F)F)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P23 mock treatment 244393.0 87100.0 1.72 193502.0 65200.0 1.52 227378.0 81029.011183049 1.57717986207948 2.784 0.9987 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2061 P24 mock treatment 146437.0 -10800.0 -0.28 124665.0 -3590.0 -0.11 143008.0 -3340.98881695099 -0.0830609716610731 -0.2702 -0.8719 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A01 compound treatment 109361.0 -47900.0 -1.4 100080.0 -28200.0 -0.91 109451.0 -36897.988816951 -1.03297511750393 -1.9334 -0.9832 1191118 TimTec1_006689 COCC(C)NCc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A02 compound treatment 143372.0 -13900.0 -0.36 121268.0 -6990.0 -0.21 130930.0 -15418.988816951 -0.399373184138262 -0.5597 -0.9688 1573567 TimTec1_006690 O=S(=O)(N1CCOCC1)c2ccc(cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A03 compound treatment 257842.0 101000.0 1.92 143591.0 15300.0 0.42 136030.0 -10318.988816951 -0.262631423127384 1.2024 0.6051 1587133 TimTec1_006691 CC(C)OC(=O)C1=C(C)N(C)C(=O)NC1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A04 compound treatment 136074.0 -21200.0 -0.57 121789.0 -6470.0 -0.19 138051.0 -8297.98881695099 -0.209751484796231 -0.5585 -0.8826 1537360 TimTec1_006692 OCCN1C(=O)CSC21CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A05 compound treatment 140964.0 -16300.0 -0.43 143733.0 15500.0 0.42 140445.0 -5903.98881695099 -0.1480400791326 -0.0873 -0.1407 3088287 TimTec1_006693 OC(=O)CC1NC(=NC1=O)Nc2nc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A06 compound treatment 145413.0 -11800.0 -0.31 125570.0 -2690.0 -0.08 139983.0 -6365.98881695099 -0.159872000471843 -0.3148 -0.8877 3211772 TimTec1_006694 C(Sc1ncnc2sc3CCCCc3c12)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A07 compound treatment 163479.0 6220.0 0.15 138174.0 9920.0 0.28 163758.0 17409.011183049 0.404992329587935 0.4819 0.9376 1192303 TimTec1_006695 OC(=O)CC1=C(CCC1=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A08 compound treatment 188247.0 31000.0 0.71 165532.0 37300.0 0.95 180799.0 34450.011183049 0.761421315023421 1.3959 0.9917 1579568 TimTec1_006696 CC(C)N1CCN(Cc2ccc(F)cc2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A09 compound treatment 161510.0 4250.0 0.1 129678.0 1420.0 0.04 148293.0 1944.01118304901 0.0474978291437539 0.1115 0.9139 3211773 TimTec1_006697 CCCC(=O)Nc1ccccc1OC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A10 compound treatment 114234.0 -43000.0 -1.24 89992.0 -38300.0 -1.3 105698.0 -40650.988816951 -1.15442126411109 -2.1297 -0.9989 3088290 TimTec1_006698 FC(F)(F)c1cccc(NC(=S)NC(=O)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A11 compound treatment 176674.0 19400.0 0.46 154436.0 26200.0 0.69 178108.0 31759.011183049 0.707511740044694 1.0721 0.9833 1555167 TimTec1_006699 Clc1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A12 compound treatment 172377.0 15100.0 0.36 141832.0 13600.0 0.37 157319.0 10970.011183049 0.260382860072847 0.5749 0.9884 1739061 TimTec1_006700 Cc1nc2ccccc2c(O)c1CN(CC=C)CC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A13 compound treatment 116965.0 -40300.0 -1.15 109417.0 -18800.0 -0.59 116472.0 -29876.988816951 -0.814833149000419 -1.4724 -0.9655 1541571 TimTec1_006701 COC(=O)C(CC(C)C)NC(=O)c1ccco1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A14 compound treatment 143606.0 -13700.0 -0.36 129926.0 1670.0 0.05 120184.0 -26164.988816951 -0.704008034951745 -0.5839 -0.739 1353905 TimTec1_006702 COc1ccc(cc1OC)C2(CCc3[nH]c4ccccc4c3C2)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A15 compound treatment 154480.0 -2780.0 -0.07 135970.0 7710.0 0.22 152556.0 6207.01118304901 0.149579396838734 0.1716 0.6282 1788321 TimTec1_006703 Nc1ccc2[nH]c(Cc3ccccc3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A16 compound treatment 138553.0 -18700.0 -0.49 121264.0 -6990.0 -0.21 140863.0 -5485.98881695099 -0.137366549555598 -0.4854 -0.8757 1538142 TimTec1_006704 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A17 compound treatment 141313.0 -15900.0 -0.42 125063.0 -3190.0 -0.09 128156.0 -18192.988816951 -0.475806058629231 -0.5703 -0.8906 3088294 TimTec1_006705 Brc1ccc(cc1)C(=O)COC(=O)c2cn(nc2c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A18 compound treatment 151965.0 -5300.0 -0.13 133071.0 4810.0 0.14 142575.0 -3773.98881695099 -0.0939609209126445 -0.0525 -0.2458 1281666 TimTec1_006706 CC(C)(C)C(=O)Cn1c(NCCO)nc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A19 compound treatment 146354.0 -10900.0 -0.28 125021.0 -3240.0 -0.1 146997.0 648.011183049006 0.0158999253165115 -0.2082 -0.6999 1640157 TimTec1_006707 CCOc1ccc(cc1)C(=O)OCCC2CCCN3CCCCC23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A20 compound treatment 159966.0 2710.0 0.07 140585.0 12300.0 0.34 153764.0 7415.01118304901 0.178000405532328 0.3389 0.8659 1913968 TimTec1_006708 Clc1ccc(NCn2nnc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A21 compound treatment 153357.0 -3900.0 -0.1 129136.0 878.0 0.03 153686.0 7337.01118304901 0.176171897339923 0.0595 0.2924 1634555 TimTec1_006709 Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A22 compound treatment 185915.0 28700.0 0.66 132986.0 4730.0 0.13 169219.0 22870.011183049 0.523212947185633 0.7595 0.8925 1298020 TimTec1_006710 CC1=CCC(C(C1)C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A23 mock treatment 158040.0 779.0 0.02 129054.0 796.0 0.02 153979.0 7630.01118304901 0.183035812966302 0.1302 0.7018 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 A24 mock treatment 170667.0 13400.0 0.32 139595.0 11300.0 0.32 160774.0 14425.011183049 0.338697677915248 0.5633 0.9995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B01 compound treatment 165795.0 8530.0 0.21 123330.0 -4930.0 -0.15 139278.0 -7070.98881695099 -0.177998146661072 -0.0671 -0.2166 1702916 TimTec1_006711 CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B02 compound treatment 174098.0 16800.0 0.4 138931.0 10700.0 0.3 143402.0 -2946.98881695099 -0.0731699758367457 0.3604 0.7155 3211774 TimTec1_006712 Cc1ccccc1CNCCc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B03 compound treatment 154929.0 -2330.0 -0.06 109998.0 -18300.0 -0.57 147084.0 735.011183049006 0.0180294679255629 -0.3519 -0.6149 1742610 TimTec1_006713 Cc1c(Cl)cccc1NC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B04 compound treatment 146076.0 -11200.0 -0.29 130594.0 2340.0 0.07 151846.0 5497.01118304901 0.132772036892071 -0.0513 -0.1579 1433621 TimTec1_006714 CN(C)c1nc2c(N)ncnc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B05 compound treatment 148263.0 -9000.0 -0.23 145770.0 17500.0 0.48 133201.0 -13147.988816951 -0.337889090416614 -0.0529 -0.0841 3211866 TimTec1_006715 O=S(=O)(CCC#N)c1ccc(Oc2ccc(cc2)S(=O)(=O)CCC#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B06 compound treatment 149359.0 -7900.0 -0.2 138618.0 10400.0 0.29 155299.0 8950.01118304901 0.213800144270379 0.174 0.4216 3088376 TimTec1_006716 CC(Sc1ccccc1)C(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B07 compound treatment 160133.0 2870.0 0.07 120551.0 -7710.0 -0.23 143699.0 -2649.98881695099 -0.0657311399323604 -0.1299 -0.5201 1180218 TimTec1_006717 OC(=O)c1cc2c(ccc3ccccc32)oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B08 compound treatment 154807.0 -2450.0 -0.06 111447.0 -16800.0 -0.52 140773.0 -5575.98881695099 -0.139662153586894 -0.4169 -0.7682 3088379 TimTec1_006718 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N2CCN=C2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B09 compound treatment 193960.0 36700.0 0.82 136518.0 8260.0 0.23 150297.0 3948.01118304901 0.0958359386806874 0.6651 0.7724 1330797 TimTec1_006719 Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B10 compound treatment 173125.0 15900.0 0.38 147334.0 19100.0 0.52 147289.0 940.011183049006 0.0230425662827222 0.5297 0.827 3211867 TimTec1_006720 O/N=C/1\CCCc2c1nc(c3ccccc3Cl)n2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B11 compound treatment 179295.0 22000.0 0.52 175260.0 47000.0 1.16 183196.0 36847.011183049 0.80873478645151 1.4348 0.9527 1713095 TimTec1_006721 CNC(=O)CC1Nc2ccccc2NC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B12 compound treatment 149564.0 -7700.0 -0.2 122228.0 -6030.0 -0.18 147999.0 1650.01118304901 0.0403532028654286 -0.1936 -0.7198 1487671 TimTec1_006722 Cc1ccc(C)c(NC(=O)c2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B13 compound treatment 194820.0 37600.0 0.84 146154.0 17900.0 0.49 170552.0 24203.011183049 0.551478941038059 1.085 0.9711 1579293 TimTec1_006723 CCC(C)N1CCN(CC2CCC=CC2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B14 compound treatment 170725.0 13500.0 0.32 129219.0 961.0 0.03 154325.0 7976.01118304901 0.19112481973591 0.3127 0.8315 3211868 TimTec1_006724 FC(F)(F)c1nn(CC(=O)N2CCCc3ccccc23)c4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B15 compound treatment 209781.0 52500.0 1.13 144089.0 15800.0 0.43 174882.0 28533.011183049 0.641750543641338 1.2734 0.9295 3088384 TimTec1_006725 O/N=C/1\CCC2CN(CC2C1)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B16 compound treatment 135322.0 -21900.0 -0.59 110916.0 -17300.0 -0.54 133449.0 -12899.988816951 -0.331233116899759 -0.8408 -0.9749 3211869 TimTec1_006726 CCOC(=O)CSc1ncnc2sc(C)c(C)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B17 compound treatment 192242.0 35000.0 0.79 144962.0 16700.0 0.46 135791.0 -10557.988816951 -0.268933131720428 0.5636 0.5932 1621335 TimTec1_006727 Cc1cc(SCC(=O)Nc2ccccc2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B18 compound treatment 150827.0 -6430.0 -0.16 134993.0 6740.0 0.19 147625.0 1276.01118304901 0.0312446439187967 0.0336 0.1328 3088387 TimTec1_006728 CSC1=C(C#N)C(CC(=O)N1)c2ccc(cc2)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B19 compound treatment 181026.0 23800.0 0.55 144054.0 15800.0 0.43 171636.0 25287.011183049 0.57429816824297 0.9007 0.9929 1235770 TimTec1_006729 NC(=O)C1CCN(CCC(=O)Nc2ccccc2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B20 compound treatment 148527.0 -8730.0 -0.22 137121.0 8860.0 0.25 149065.0 2716.01118304901 0.0661935899138044 0.0528 0.1546 1483335 TimTec1_006730 COc1ccc(NC(=O)CC2(Cc3ccccc3)CCOC(C)(C)C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B21 compound treatment 176744.0 19500.0 0.46 114570.0 -13700.0 -0.42 150080.0 3731.01118304901 0.0906319902391925 0.0754 0.1201 1160668 TimTec1_006731 CC(C)C1(CN2CC3CN(C1)CC2)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B22 compound treatment 153972.0 -3290.0 -0.08 123063.0 -5190.0 -0.15 149656.0 3307.01118304901 0.0804427901770852 -0.0902 -0.4689 1622689 TimTec1_006732 COc1ccc2NC(C3CC=CC3c2c1)c4cc5OCOc5cc4Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B23 mock treatment 171385.0 14100.0 0.34 152895.0 24600.0 0.65 167522.0 21173.011183049 0.486896851169972 0.8542 0.9672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 B24 mock treatment 155493.0 -1770.0 -0.04 132645.0 4390.0 0.13 150662.0 4313.01118304901 0.104572674760739 0.1071 0.6334 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C01 compound treatment 122785.0 -34500.0 -0.96 124761.0 -3500.0 -0.1 129909.0 -16439.988816951 -0.427332876229373 -0.8613 -0.8146 1335975 TimTec1_006733 C(CN1CCOCC1)Cn2c(cn3c2nc4ccccc43)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C02 compound treatment 144878.0 -12400.0 -0.32 125731.0 -2530.0 -0.07 133188.0 -13160.988816951 -0.338238306185532 -0.4234 -0.8967 1454078 TimTec1_006734 COC(=O)c1ccc(cc1)c2nc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C03 compound treatment 207716.0 50500.0 1.09 171366.0 43100.0 1.08 177916.0 31567.011183049 0.703632774539708 1.6589 0.9828 1235834 TimTec1_006735 COc1cccc(CN2CCN(CC2)C(C)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C04 compound treatment 146300.0 -11000.0 -0.28 121039.0 -7220.0 -0.22 132802.0 -13546.988816951 -0.34862161131969 -0.4889 -0.9819 1253454 TimTec1_006736 Cc1ccc(O)c(CCc2ccc(O)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C05 compound treatment 164708.0 7450.0 0.18 126949.0 -1310.0 -0.04 145160.0 -1188.98881695099 -0.0293500960290366 0.0659 0.3506 3211870 TimTec1_006737 CN(Cc1ccccc1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C06 compound treatment 184898.0 27600.0 0.64 152972.0 24700.0 0.66 143600.0 -2748.98881695099 -0.0682091250954466 0.707 0.7712 1784507 TimTec1_006738 [O-][n+]1c2CCc3nonc3-c2nn1c4ccccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C07 compound treatment 177886.0 20600.0 0.48 133545.0 5290.0 0.15 160437.0 14088.011183049 0.33113315653429 0.5575 0.9208 1708265 TimTec1_006739 Clc1ccc(cc1)C(=O)NCC2(CCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C08 compound treatment 141105.0 -16200.0 -0.42 108623.0 -19600.0 -0.62 127864.0 -18484.988816951 -0.483938423852887 -0.8794 -0.9878 1294485 TimTec1_006740 COC(=O)c1sc2nc(cc(c3ccccc3)c2c1N)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C09 compound treatment 189410.0 32100.0 0.73 133934.0 5680.0 0.16 155693.0 9344.01118304901 0.222932914460284 0.6436 0.8245 1189050 TimTec1_006741 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C10 compound treatment 143156.0 -14100.0 -0.37 115225.0 -13000.0 -0.4 137275.0 -9073.98881695099 -0.229969915125289 -0.5747 -0.9766 1225819 TimTec1_006742 Brc1ccc(cc1)C(=O)Oc2ccc3oc(=O)sc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C11 compound treatment 182641.0 25400.0 0.59 145339.0 17100.0 0.47 159046.0 12697.011183049 0.299740881873747 0.7814 0.9674 3211871 TimTec1_006743 OC(=O)c1cc(nc2ccc(Br)cc12)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C12 compound treatment 165972.0 8710.0 0.21 165666.0 37400.0 0.95 170057.0 23708.011183049 0.541009101367676 0.9848 0.8823 1285755 TimTec1_006744 OC(=O)c1ccc(Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C13 compound treatment 137025.0 -20200.0 -0.54 112082.0 -16200.0 -0.5 126242.0 -20106.988816951 -0.529418248448378 -0.9049 -0.9995 1580452 TimTec1_006745 O(c1ccccc1)c2nnc(c3ccccc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C14 compound treatment 155099.0 -2160.0 -0.05 130350.0 2090.0 0.06 155703.0 9354.01118304901 0.22316441373719 0.1323 0.5572 1550487 TimTec1_006746 CC(=O)N1CC(C=C(C)C1c2ccccc2)c3cnc(c(C)c3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C15 compound treatment 213006.0 55700.0 1.19 168084.0 39800.0 1.01 161646.0 15297.011183049 0.358197663805129 1.4747 0.9223 1546076 TimTec1_006747 COc1ccc2n(C)c(C)c(C(=O)CSc3ccccc3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C16 compound treatment 165458.0 8200.0 0.2 135688.0 7430.0 0.21 150590.0 4241.01118304901 0.102850894532299 0.2957 0.9624 3211872 TimTec1_006748 COc1ccc(CNCCC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C17 compound treatment 181890.0 24600.0 0.57 132821.0 4560.0 0.13 152113.0 5764.01118304901 0.139101543277025 0.4855 0.8058 3088471 TimTec1_006749 N#Cc1c(SCc2ccccc2C#N)nsc1SCc3ccccc3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C18 compound treatment 174267.0 17000.0 0.4 129099.0 841.0 0.02 140538.0 -5810.98881695099 -0.145662759720605 0.1628 0.3791 1128012 TimTec1_006750 CC(C)CC(=O)NC(c1ccccc1)c2c(O)ccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C19 compound treatment 181537.0 24300.0 0.56 144934.0 16700.0 0.46 169564.0 23215.011183049 0.530550439983025 0.8949 0.9962 1522229 TimTec1_006751 COc1ccccc1C2C3=C(CCCC3=O)N(CC(=O)O)C4=C2C(=O)CCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C20 compound treatment 140657.0 -16600.0 -0.44 108347.0 -19900.0 -0.62 126270.0 -20078.988816951 -0.528628713785114 -0.9177 -0.9896 3211873 TimTec1_006752 CC(C)NC(=O)CSCc1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C21 compound treatment 184336.0 27100.0 0.62 143458.0 15200.0 0.42 163405.0 17056.011183049 0.397213524982699 0.8306 0.9779 1278138 TimTec1_006753 NC(=O)c1cc(N)ccc1N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C22 compound treatment 147642.0 -9620.0 -0.25 119934.0 -8320.0 -0.25 133683.0 -12665.988816951 -0.324963300794119 -0.4743 -0.9914 1148287 TimTec1_006754 CC(C)C1=CC2=C(CC(C)(C)CC2=O)OC1N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C23 mock treatment 187317.0 30100.0 0.69 173800.0 45500.0 1.13 196435.0 50086.011183049 1.05870013434791 1.6605 0.9801 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 C24 mock treatment 164172.0 6910.0 0.17 139555.0 11300.0 0.31 164086.0 17737.011183049 0.412205071448057 0.5171 0.9482 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D01 compound treatment 196202.0 38900.0 0.87 151215.0 23000.0 0.61 166720.0 20371.011183049 0.469603107409104 1.127 0.9693 1357090 TimTec1_006755 Cc1ccc2n3CCN(CC#N)C4CCc(c43)c(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D02 compound treatment 152193.0 -5070.0 -0.13 145231.0 17000.0 0.46 151516.0 5167.01118304901 0.124934021864308 0.2655 0.5345 3088476 TimTec1_006756 COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccc(Cl)c(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D03 compound treatment 221364.0 64100.0 1.34 165932.0 37700.0 0.96 149093.0 2744.01118304901 0.0668699129304234 1.3653 0.8283 1669245 TimTec1_006757 C(C#Cc1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D04 compound treatment 165687.0 8430.0 0.2 118242.0 -10000.0 -0.3 141481.0 -4867.98881695099 -0.12164068267071 -0.1263 -0.3283 1279830 TimTec1_006758 O=c1cc(N2CCCC2)c3ccccc3o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D05 compound treatment 177754.0 20500.0 0.48 170197.0 41900.0 1.05 174529.0 28180.011183049 0.634478231416308 1.2521 0.9484 3211874 TimTec1_006759 O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D06 compound treatment 256547.0 99300.0 1.91 159461.0 31200.0 0.81 163299.0 16950.011183049 0.39487437037201 1.7964 0.8521 1228770 TimTec1_006760 Fc1ccc(cc1)C(CCCN2CCN3CCCCCC3C2)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D07 compound treatment 167343.0 10100.0 0.24 100622.0 -27600.0 -0.9 130706.0 -15642.988816951 -0.405490317254971 -0.6101 -0.6025 1294456 TimTec1_006761 OC(=O)c1ccccc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D08 compound treatment 189705.0 32400.0 0.74 145455.0 17200.0 0.47 139565.0 -6783.98881695099 -0.170608757794601 0.5976 0.6716 1150523 TimTec1_006762 O=C1CC(CC2=C1C(Nc3ccccc3N2)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D09 compound treatment 145393.0 -11900.0 -0.31 89697.0 -38600.0 -1.31 117759.0 -28589.988816951 -0.776066839382891 -1.3814 -0.8896 3088554 TimTec1_006763 COc1ccc2c(c(C)oc2c1)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D10 compound treatment 190512.0 33300.0 0.75 179353.0 51100.0 1.25 141913.0 -4435.98881695099 -0.110686339392948 1.0906 0.7467 3088557 TimTec1_006764 CC(=O)Nc1ccc2n(C)c(C)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D11 compound treatment 181053.0 23800.0 0.55 176041.0 47800.0 1.18 169443.0 23094.011183049 0.527978743014129 1.3043 0.9288 1170616 TimTec1_006765 Cc1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D12 compound treatment 179692.0 22400.0 0.52 155890.0 27600.0 0.73 160055.0 13706.011183049 0.322539289938258 0.9084 0.9538 1215173 TimTec1_006766 COc1ccccc1NC(=O)C2=C(C)NC3=C(C2c4ccc(Cl)cc4Cl)C(=O)CC(C)(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D13 compound treatment 152700.0 -4560.0 -0.12 144060.0 15800.0 0.43 149225.0 2876.01118304901 0.0700566371886513 0.2239 0.4935 1235033 TimTec1_006767 Cc1c(oc2ccccc12)C(=O)OCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D14 compound treatment 138030.0 -19200.0 -0.51 126201.0 -2060.0 -0.06 123769.0 -22579.988816951 -0.59977476567889 -0.6753 -0.8555 1338758 TimTec1_006768 CC(C)Oc1ccc(CNC2CCOC(C)(C)C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D15 compound treatment 156674.0 -587.0 -0.01 145619.0 17400.0 0.47 135545.0 -10803.988816951 -0.275430154884689 0.1057 0.1931 3211875 TimTec1_006769 CCCOc1nc(cc(n1)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D16 compound treatment 157416.0 155.0 0.0 133262.0 5000.0 0.14 147236.0 887.011183049006 0.0217471409875099 0.0971 0.6731 3211876 TimTec1_006770 Cc1sc2ncnc(SCC(=O)Nc3cc(C)ccc3C)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D17 compound treatment 192579.0 35300.0 0.8 157858.0 29600.0 0.77 125879.0 -20469.988816951 -0.539668201923999 0.5945 0.4817 1122485 TimTec1_006771 Cc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCCN5CCCCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D18 compound treatment 189200.0 31900.0 0.73 139663.0 11400.0 0.32 151685.0 5336.01118304901 0.128950114331566 0.677 0.8431 1249464 TimTec1_006772 COC(=O)c1ccc(cc1)C2Nc3c(cccc3C4C=CCC42)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D19 compound treatment 145484.0 -11800.0 -0.3 104493.0 -23800.0 -0.76 114999.0 -31349.988816951 -0.859656185854245 -1.1095 -0.9359 1389916 TimTec1_006773 CC1CCN(CCC(=O)Nc2ccc3OCOc3c2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D20 compound treatment 200050.0 42800.0 0.94 146977.0 18700.0 0.51 163507.0 17158.011183049 0.399462965264794 1.0692 0.9343 1429288 TimTec1_006774 CC(C)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D21 compound treatment 183501.0 26200.0 0.61 136469.0 8210.0 0.23 121476.0 -24872.988816951 -0.666132231805756 0.0989 0.1063 1645937 TimTec1_006775 COc1cc(ccc1O)C(C#N)N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D22 compound treatment 167676.0 10400.0 0.25 145574.0 17300.0 0.47 150829.0 4480.01118304901 0.108563168579609 0.4806 0.8803 3088562 TimTec1_006776 COc1ccc(Cl)cc1C(=O)CSc2cc(C)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D23 mock treatment 178056.0 20800.0 0.49 158741.0 30500.0 0.79 162616.0 16267.011183049 0.379765478795517 0.9596 0.9532 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 D24 mock treatment 173526.0 16300.0 0.39 151145.0 22900.0 0.61 154661.0 8312.01118304901 0.198962989403909 0.6914 0.921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E01 compound treatment 131665.0 -25600.0 -0.69 107358.0 -20900.0 -0.66 129575.0 -16773.988816951 -0.436522663273729 -1.032 -0.9823 1193138 TimTec1_006777 COC(=O)c1cc(CN2CCN(C)CC2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E02 compound treatment 135869.0 -21400.0 -0.57 121182.0 -7080.0 -0.21 115147.0 -31201.988816951 -0.855130454062391 -0.9452 -0.9005 1776719 TimTec1_006778 Oc1[nH]c(=O)c(C#N)c2CCN(Cc3ccccc3)Cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E03 compound treatment 154672.0 -2590.0 -0.07 138455.0 10200.0 0.29 135208.0 -11140.988816951 -0.284348295515738 -0.0371 -0.091 1574650 TimTec1_006779 CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E04 compound treatment 150016.0 -7240.0 -0.18 118915.0 -9340.0 -0.28 127398.0 -18950.988816951 -0.496951479187143 -0.5558 -0.9263 1646030 TimTec1_006780 CC(Nc1ncnc2ccccc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E05 compound treatment 118608.0 -38700.0 -1.09 91589.0 -36700.0 -1.23 109046.0 -37302.988816951 -1.04591368724541 -1.9483 -0.9975 1655517 TimTec1_006781 CCCCC1(CC(C)(OC1=O)c2csc(N)n2)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E06 compound treatment 154295.0 -2970.0 -0.07 127737.0 -521.0 -0.02 139678.0 -6670.98881695099 -0.167703260488671 -0.1487 -0.8071 1315927 TimTec1_006782 CN1CCCC(C1)OC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E07 compound treatment 146124.0 -11100.0 -0.29 134470.0 6210.0 0.18 146545.0 196.011183049006 0.00481655256518861 -0.0615 -0.1824 1216871 TimTec1_006783 CCCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E08 compound treatment 152527.0 -4730.0 -0.12 130568.0 2310.0 0.07 147663.0 1314.01118304901 0.03217112740155 -0.0122 -0.0868 1623058 TimTec1_006784 COc1ccc(Cl)cc1Nc2nc3cc(C)ccc3cc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E09 compound treatment 168341.0 11100.0 0.27 126954.0 -1300.0 -0.04 149915.0 3566.01118304901 0.0866701780277346 0.1824 0.6433 3211956 TimTec1_006785 OC(=O)C1CC=CCC1C(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E10 compound treatment 156547.0 -714.0 -0.02 144105.0 15800.0 0.43 150813.0 4464.01118304901 0.108181032102204 0.3029 0.6762 1216589 TimTec1_006786 COc1ccc(cc1)N(C=O)C(C(=O)Nc2c(C)cccc2C)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E11 compound treatment 174956.0 17700.0 0.42 152897.0 24600.0 0.65 167394.0 21045.011183049 0.484142415485909 0.8995 0.9821 1547982 TimTec1_006787 C=CCC1(CCCCC1)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E12 compound treatment 168925.0 11700.0 0.28 154838.0 26600.0 0.7 167555.0 21206.011183049 0.487606631285209 0.849 0.9437 1164189 TimTec1_006788 Cc1nc(N)nc(O)c1Oc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E13 compound treatment 97343.0 -59900.0 -1.83 87204.0 -41100.0 -1.41 110364.0 -35984.988816951 -1.00395300346226 -2.4517 -0.9726 1614806 TimTec1_006789 CCC1(C)CC(CC(=O)OC(C)CN(C)C)(CCO1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E14 compound treatment 151609.0 -5650.0 -0.14 136745.0 8490.0 0.24 148191.0 1842.01118304901 0.0450206316708363 0.081 0.2872 1071490 TimTec1_006790 COc1ccc(CCNC(=O)C(c2ccccc2)c3ccccc3)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E15 compound treatment 124528.0 -32700.0 -0.91 120612.0 -7650.0 -0.23 124192.0 -22156.988816951 -0.587652352248693 -0.9951 -0.9005 1306668 TimTec1_006791 COc1ccc(C)cc1NCc2ccccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E16 compound treatment 139678.0 -17600.0 -0.46 134113.0 5860.0 0.17 147532.0 1183.01118304901 0.0289762275372105 -0.1549 -0.3139 1737928 TimTec1_006792 CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E17 compound treatment 158810.0 1550.0 0.04 132322.0 4060.0 0.12 152741.0 6392.01118304901 0.153946218123019 0.1782 0.9059 1514112 TimTec1_006793 Clc1ccccc1CNC(=O)C2(CCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E18 compound treatment 157737.0 476.0 0.01 137142.0 8880.0 0.25 160877.0 14528.011183049 0.34100651574675 0.3478 0.8228 3088573 TimTec1_006794 CNCC(O)Cn1c2CCCCc2c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E19 compound treatment 158267.0 1010.0 0.03 143128.0 14900.0 0.41 163285.0 16936.011183049 0.3945653109708 0.4783 0.841 1478401 TimTec1_006795 CCCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E20 compound treatment 163405.0 6140.0 0.15 142757.0 14500.0 0.4 179349.0 33000.011183049 0.732478481422087 0.7402 0.8733 1241738 TimTec1_006796 COc1ccc(CCNC(=O)C(C)(C)C)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E21 compound treatment 182418.0 25200.0 0.58 145964.0 17700.0 0.48 158623.0 12274.011183049 0.290140237429901 0.7824 0.9657 3087516 TimTec1_006797 CC(=O)Nc1c(O)nc(SCC(=O)N2CCOCC2)nc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E22 compound treatment 135327.0 -21900.0 -0.59 117252.0 -11000.0 -0.33 108450.0 -37898.988816951 -1.06502687632587 -1.1459 -0.9089 1605940 TimTec1_006798 S=C(NCC1CCCO1)NC2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E23 mock treatment 172124.0 14900.0 0.35 130346.0 2090.0 0.06 159785.0 13436.011183049 0.316452715835424 0.4222 0.8812 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 E24 mock treatment 174819.0 17600.0 0.42 124446.0 -3810.0 -0.11 158099.0 11750.011183049 0.278211840685227 0.3358 0.6551 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F01 compound treatment 165695.0 8430.0 0.21 129292.0 1030.0 0.03 140947.0 -5401.98881695099 -0.135225233463988 0.0576 0.2328 1786318 TimTec1_006799 Cc1ccc(SCC(=O)Nc2cccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F02 compound treatment 155500.0 -1760.0 -0.04 126500.0 -1760.0 -0.05 137014.0 -9334.98881695099 -0.236794136725298 -0.1919 -0.779 3087518 TimTec1_006800 Cc1ccc2nc(Nc3cccc(c3)C(F)(F)F)c(C#N)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F03 compound treatment 213234.0 56000.0 1.19 137813.0 9560.0 0.27 157484.0 11135.011183049 0.264161682405422 0.9962 0.7961 1787075 TimTec1_006801 O=C(OCCN1CCOCC1)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F04 compound treatment 142635.0 -14600.0 -0.38 98123.0 -30100.0 -0.99 117432.0 -28916.988816951 -0.785881815508859 -1.2438 -0.9438 3211957 TimTec1_006802 Cc1ccc(cc1)S(=O)(=O)C(CC(=O)c2ccco2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F05 compound treatment 167015.0 9750.0 0.24 113409.0 -14800.0 -0.46 136069.0 -10279.988816951 -0.261604085516253 -0.2781 -0.4823 3087520 TimTec1_006803 COc1nc(nc2ccccc12)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F06 compound treatment 151696.0 -5560.0 -0.14 149190.0 20900.0 0.56 153631.0 7282.01118304901 0.174882016929226 0.3448 0.5683 1271720 TimTec1_006804 Cc1ccccc1OCc2nnc(N)s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F07 compound treatment 182984.0 25700.0 0.6 138394.0 10100.0 0.28 156473.0 10124.011183049 0.240945887401136 0.6463 0.921 1606230 TimTec1_006805 Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F08 compound treatment 180771.0 23500.0 0.55 131656.0 3400.0 0.1 159589.0 13240.011183049 0.312027875469472 0.5523 0.8665 1628397 TimTec1_006806 Cn1c(SCC(=O)NC2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F09 compound treatment 188257.0 31000.0 0.71 155751.0 27500.0 0.72 164478.0 18129.011183049 0.420806092842654 1.0688 0.9756 1514196 TimTec1_006807 OC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F10 compound treatment 171798.0 14500.0 0.35 139691.0 11400.0 0.32 155160.0 8811.01118304901 0.210572722303517 0.5058 0.9803 1327645 TimTec1_006808 Nc1cccc(c1)C(=O)Nc2nccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F11 compound treatment 220122.0 62900.0 1.32 174297.0 46000.0 1.14 197799.0 51450.011183049 1.08341460841896 2.0446 0.9965 1408003 TimTec1_006809 CC(CC(=O)O)n1nnc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F12 compound treatment 154592.0 -2670.0 -0.07 136779.0 8520.0 0.24 166740.0 20391.011183049 0.470035401611767 0.371 0.6976 3211958 TimTec1_006810 NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F13 compound treatment 189845.0 32600.0 0.74 109240.0 -19000.0 -0.59 267501.0 121152.011183049 2.13985979279426 1.3192 0.5636 1545556 TimTec1_006811 CNCC(O)CN1CCN(CC1)c2ccccc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F14 compound treatment 133590.0 -23700.0 -0.64 111746.0 -16500.0 -0.51 122514.0 -23834.988816951 -0.635957788437083 -1.0297 -0.9951 1280870 TimTec1_006812 O=S1OCC(COc2cccc3ccccc23)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F15 compound treatment 140621.0 -16600.0 -0.44 123479.0 -4780.0 -0.14 126831.0 -19517.988816951 -0.512842766398368 -0.6301 -0.915 3087526 TimTec1_006813 CCc1ccc(nc1)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F16 compound treatment 161937.0 4680.0 0.12 126403.0 -1850.0 -0.05 139990.0 -6358.98881695099 -0.159692454989568 -0.0571 -0.2797 1386778 TimTec1_006814 COc1cc(ccc1OCC(=O)Nc2ccccc2C)C3C(=C(N)OC4=C3C(=O)CC(C)(C)C4)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F17 compound treatment 141013.0 -16200.0 -0.43 117464.0 -10800.0 -0.33 125029.0 -21319.988816951 -0.563773103601821 -0.7602 -0.9763 1919073 TimTec1_006815 CC(C)(C)S(=O)(=O)c1cccs1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F18 compound treatment 145582.0 -11700.0 -0.3 133542.0 5280.0 0.15 147172.0 823.011183049006 0.0201822553905487 -0.0759 -0.2246 1656061 TimTec1_006816 COc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F19 compound treatment 191146.0 33900.0 0.77 159225.0 31000.0 0.81 172644.0 26295.011183049 0.595384726713207 1.2514 0.9921 1199433 TimTec1_006817 Cc1ccc2n3CCN(CC(O)CN4CCCC4)C5CCCc(c53)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F20 compound treatment 165741.0 8480.0 0.21 137255.0 9000.0 0.25 138843.0 -7505.98881695099 -0.18922536503508 0.1557 0.4129 1221052 TimTec1_006818 Oc1ccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F21 compound treatment 164437.0 7180.0 0.18 128729.0 471.0 0.01 151173.0 4824.01118304901 0.116769570637184 0.1764 0.8363 1475350 TimTec1_006819 CCN1N=C(CCC1=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F22 compound treatment 177064.0 19800.0 0.47 153724.0 25500.0 0.68 162917.0 16568.011183049 0.386431871863248 0.8818 0.9726 1392419 TimTec1_006820 Cc1ccc(OCC(=O)N2CCN(CC3CC4CC3C=C4)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F23 mock treatment 156911.0 -350.0 -0.01 124596.0 -3660.0 -0.11 156476.0 10127.011183049 0.241014996530695 0.0719 0.2722 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 F24 mock treatment 164000.0 6740.0 0.16 133621.0 5360.0 0.15 166880.0 20531.011183049 0.473059984596573 0.4563 0.8714 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G01 compound treatment 141619.0 -15600.0 -0.41 111803.0 -16500.0 -0.51 109833.0 -36515.988816951 -1.02080777712178 -1.1198 -0.9239 1567385 TimTec1_006821 COc1ccc(CNc2cc(C)cc(C)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G02 compound treatment 150495.0 -6770.0 -0.17 127518.0 -740.0 -0.02 141066.0 -5282.98881695099 -0.132193762350569 -0.1882 -0.8625 3087531 TimTec1_006822 CC1CC2(CCCCC2)N(C(=O)C)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G03 compound treatment 177985.0 20700.0 0.49 160626.0 32400.0 0.84 150848.0 4499.01118304901 0.109016904404294 0.8277 0.8487 3211959 TimTec1_006823 Cc1sc2ncnc(SCc3ccc(C)cc3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G04 compound treatment 140013.0 -17200.0 -0.45 116392.0 -11900.0 -0.36 122557.0 -23791.988816951 -0.63471264824414 -0.8368 -0.9733 1130050 TimTec1_006824 CCC(C)OC(=O)C1=C(C)NC2=C(C1c3ccc(C)o3)C(=O)CC(C2)c4ccc(OC)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G05 compound treatment 164350.0 7090.0 0.17 117911.0 -10300.0 -0.31 143115.0 -3233.98881695099 -0.0803722793045994 -0.1269 -0.3465 1376669 TimTec1_006825 CC(Cc1ccccc1)NC(=O)C2CCCNC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G06 compound treatment 178305.0 21000.0 0.49 122218.0 -6040.0 -0.18 139776.0 -6572.98881695099 -0.165185235946133 0.0859 0.1561 1285783 TimTec1_006826 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccccc3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G07 compound treatment 140648.0 -16600.0 -0.44 143758.0 15500.0 0.43 149694.0 3345.01118304901 0.0813571151616969 0.0405 0.0658 1630547 TimTec1_006827 OCC(NC(=O)c1cncc(O)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G08 compound treatment 134186.0 -23100.0 -0.62 108203.0 -20100.0 -0.63 116764.0 -29584.988816951 -0.806005450483537 -1.1863 -0.9923 1290578 TimTec1_006828 NC1=C(C#N)C2(CCCCC2)C(=C(N1)SCc3ccccc3)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G09 compound treatment 189391.0 32100.0 0.73 145958.0 17700.0 0.48 163209.0 16860.011183049 0.392887093656509 0.9266 0.9662 1492451 TimTec1_006829 O=C(CN(C1CCCCC1)C(=O)c2ccccc2)Nc3nc(cs3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G10 compound treatment 152614.0 -4650.0 -0.12 123428.0 -4830.0 -0.14 147231.0 882.011183049006 0.0216249078815821 -0.1378 -0.7401 1506265 TimTec1_006830 CC(CN1CCCCC1)OC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G11 compound treatment 235593.0 78300.0 1.58 246005.0 118000.0 2.38 251236.0 104887.011183049 1.92466209530931 3.3987 0.9862 1676645 TimTec1_006831 Clc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G12 compound treatment 158320.0 1060.0 0.03 135989.0 7730.0 0.22 160085.0 13736.011183049 0.323214942547257 0.3277 0.8386 1179682 TimTec1_006832 CCOc1ccc2nc3CCCCc3c(C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G13 compound treatment 173683.0 16400.0 0.39 130452.0 2190.0 0.06 139634.0 -6714.98881695099 -0.168834342028435 0.1642 0.3821 3212025 TimTec1_006833 CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G14 compound treatment 150473.0 -6790.0 -0.17 7319940.0 7190000.0 8.43 129068.0 -17280.988816951 -0.450513526651563 4.5047 0.5338 1719128 TimTec1_006834 CCCCC1CN2CCc3c([nH]c4ccccc34)C2(C)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G15 compound treatment 173911.0 16700.0 0.4 120192.0 -8070.0 -0.24 158486.0 12137.011183049 0.287025342730588 0.2545 0.4672 1540479 TimTec1_006835 CNC(=O)c1c(O)c2ccccc2n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G16 compound treatment 146912.0 -10300.0 -0.27 98005.0 -30300.0 -0.99 129518.0 -16830.988816951 -0.438093124803222 -0.9789 -0.8774 3087554 TimTec1_006836 CC(C)C(=O)Nc1cccc2nsnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G17 compound treatment 180190.0 22900.0 0.53 131147.0 2890.0 0.08 170103.0 23754.011183049 0.541983373700202 0.6695 0.8742 1681031 TimTec1_006837 CCC(C)N1CCN(CC1)C(=O)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G18 compound treatment 155322.0 -1940.0 -0.05 131572.0 3310.0 0.1 151424.0 5075.01118304901 0.122745909613464 0.0976 0.6003 1312686 TimTec1_006838 CCOC(=O)c1sc(nc1C)N2C(C(=C(O)C2=O)C(=O)c3ccc(OC)c(C)c3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G19 compound treatment 162914.0 5650.0 0.14 128611.0 353.0 0.01 144836.0 -1512.98881695099 -0.0373879119169371 0.0644 0.4471 3087555 TimTec1_006839 CC(=O)n1c(=O)n(C(=O)C)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G20 compound treatment 163447.0 6190.0 0.15 128715.0 457.0 0.01 146261.0 -87.9888169509941 -0.00216415014682114 0.0938 0.6172 3212026 TimTec1_006840 COc1ccc(CNCCC2(CCOC(C)(C)C2)c3ccccc3)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G21 compound treatment 156155.0 -1110.0 -0.03 129872.0 1610.0 0.05 135038.0 -11310.988816951 -0.288854867233399 -0.1559 -0.5303 1426762 TimTec1_006841 CC(=C)CNCC1OCCc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G22 compound treatment 169131.0 11900.0 0.29 138200.0 9940.0 0.28 150939.0 4590.01118304901 0.111189289192121 0.3898 0.9415 1432528 TimTec1_006842 Fc1ccccc1C(=O)N2CCC(Cc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G23 mock treatment 169764.0 12500.0 0.3 153899.0 25600.0 0.68 155606.0 9257.01118304901 0.220918251153422 0.6932 0.8945 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 G24 mock treatment 154501.0 -2760.0 -0.07 132604.0 4350.0 0.12 160212.0 13863.011183049 0.326073803936641 0.2198 0.618 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H01 compound treatment 140772.0 -16500.0 -0.43 160581.0 32300.0 0.84 129712.0 -16636.988816951 -0.432750604531561 -0.0165 -0.0159 1714695 TimTec1_006843 Nc1nncn1C(=O)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H02 compound treatment 153531.0 -3730.0 -0.09 125427.0 -2830.0 -0.08 135213.0 -11135.988816951 -0.284215828633233 -0.2664 -0.8573 3087557 TimTec1_006844 Cc1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H03 compound treatment 180720.0 23500.0 0.55 168716.0 40500.0 1.02 154177.0 7828.01118304901 0.187666966117095 1.0129 0.8638 1542138 TimTec1_006845 OC(=O)CC(NC(=O)c1ccccc1Cl)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H04 compound treatment 151057.0 -6200.0 -0.16 107670.0 -20600.0 -0.65 133822.0 -12526.988816951 -0.321243700713719 -0.6504 -0.8791 1720177 TimTec1_006846 Brc1ccc(o1)C(=O)Nc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H05 compound treatment 187240.0 30000.0 0.69 144628.0 16400.0 0.45 134445.0 -11903.988816951 -0.304615991183095 0.4783 0.5476 1733502 TimTec1_006847 COc1ccccc1NC(=O)Cc2csc(N)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H06 compound treatment 193526.0 36300.0 0.81 131535.0 3280.0 0.09 144349.0 -1999.98881695099 -0.0495018131805701 0.4961 0.6038 1681208 TimTec1_006848 O=C1OC2(C3CCCC2C31Sc4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H07 compound treatment 149119.0 -8140.0 -0.21 102722.0 -25500.0 -0.82 112919.0 -33429.988816951 -0.923791246749822 -1.1269 -0.8997 1675342 TimTec1_006849 CC1(C)Cc2c(CO1)sc3c2c(=O)n(Cc4ccccc4)c5nncn53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H08 compound treatment 188893.0 31600.0 0.72 138683.0 10400.0 0.29 134971.0 -11377.988816951 -0.290632427817473 0.4159 0.5017 3212027 TimTec1_006850 CC(C)CCn1c(nc2ccccc12)C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H09 compound treatment 202018.0 44800.0 0.98 168153.0 39900.0 1.01 147327.0 978.011183049006 0.0239710855565972 1.1634 0.8261 1775014 TimTec1_006851 Oc1c(C(=O)NCCN2CCOCC2)c(=O)[nH]c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H10 compound treatment 182576.0 25300.0 0.59 139046.0 10800.0 0.3 149348.0 2999.01118304901 0.0730236283219739 0.5544 0.8362 1635890 TimTec1_006852 CCCCC(=O)Nc1sc2CCCCc2c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H11 compound treatment 205381.0 48100.0 1.05 193361.0 65100.0 1.52 173905.0 27556.011183049 0.621585532408288 1.8423 0.9451 3087563 TimTec1_006853 OC(=O)c1ccc(CSCc2ccccc2)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H12 compound treatment 175719.0 18500.0 0.44 149274.0 21000.0 0.57 155922.0 9573.01118304901 0.228230569614289 0.71 0.9471 3212028 TimTec1_006854 C(Cc1nc2ccccc2s1)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H13 compound treatment 116934.0 -40300.0 -1.15 124249.0 -4010.0 -0.12 112303.0 -34045.988816951 -0.942977209204532 -1.2754 -0.8558 1288163 TimTec1_006855 CCc1nc(NCc2ccccc2)c(C#N)c3CC(C)(C)OCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H14 compound treatment 147500.0 -9760.0 -0.25 133782.0 5520.0 0.16 152382.0 6033.01118304901 0.145467493931393 0.0298 0.0903 1574023 TimTec1_006856 O=C(CSCc1ccccc1)Nc2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H15 compound treatment 191334.0 34100.0 0.77 181600.0 53300.0 1.29 169584.0 23235.011183049 0.530975332770494 1.4972 0.9386 1780586 TimTec1_006857 COc1ccc(cc1OC)/C(=C/N2CCOCC2)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H16 compound treatment 149413.0 -7850.0 -0.2 123360.0 -4900.0 -0.14 140240.0 -6108.98881695099 -0.153285646541982 -0.2879 -0.9893 1294188 TimTec1_006858 CCOC(=O)CSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2OC)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H17 compound treatment 177540.0 20300.0 0.48 113987.0 -14300.0 -0.44 158901.0 12552.011183049 0.29645274892784 0.1935 0.272 1244483 TimTec1_006859 O=C(Nc1ccccn1)c2cccc(c2)C(=O)Nc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H18 compound treatment 191093.0 33800.0 0.77 150160.0 21900.0 0.59 138179.0 -8169.98881695099 -0.206426683328431 0.6619 0.6709 1620067 TimTec1_006860 OC(=O)CSCC(=O)N(c1ccccc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H19 compound treatment 156770.0 -491.0 -0.01 126059.0 -2200.0 -0.06 147642.0 1293.01118304901 0.0316591517839345 -0.0259 -0.3567 3212030 TimTec1_006861 CN(C)c1ccc(cc1)C(=O)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H20 compound treatment 169140.0 11900.0 0.29 154383.0 26100.0 0.69 133006.0 -13342.988816951 -0.343130615834096 0.3659 0.4447 1410666 TimTec1_006862 CC(C)N1CCN(CC1)C(=O)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H21 compound treatment 189752.0 32500.0 0.74 139891.0 11600.0 0.32 153859.0 7510.01118304901 0.180226205101973 0.7167 0.8684 3087568 TimTec1_006863 COC(=O)c1ccc(C(=O)OC)c2c(ccc(C(=O)OC)c12)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H22 compound treatment 164073.0 6810.0 0.17 141482.0 13200.0 0.37 147310.0 961.011183049006 0.023555723864666 0.3209 0.7971 1331832 TimTec1_006864 O=C(Cc1ccccc1)N2CCN(CCCc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H23 mock treatment 199671.0 42400.0 0.94 182739.0 54500.0 1.32 217910.0 71561.011183049 1.42739532173043 2.1245 0.9857 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 H24 mock treatment 156390.0 -871.0 -0.02 141805.0 13500.0 0.37 161378.0 15029.011183049 0.352215798958965 0.4069 0.791 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I01 compound treatment 104964.0 -52300.0 -1.55 90612.0 -37600.0 -1.27 116223.0 -30125.988816951 -0.822375912263487 -2.1074 -0.9706 1174741 TimTec1_006865 Brc1ccc(cc1)C(=O)N(C2CCCCC2)c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I02 compound treatment 154074.0 -3190.0 -0.08 139190.0 10900.0 0.3 157697.0 11348.011183049 0.269033993066672 0.285 0.6877 3087571 TimTec1_006866 COC(=O)C(N)CSC1CCCCO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I03 compound treatment 134323.0 -22900.0 -0.62 113877.0 -14400.0 -0.44 116444.0 -29904.988816951 -0.815680639757657 -1.0809 -0.9712 3212031 TimTec1_006867 COC(=O)c1ccccc1NC(=O)CSc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I04 compound treatment 167608.0 10300.0 0.25 133180.0 4920.0 0.14 170383.0 24034.011183049 0.547907901121665 0.5418 0.876 1545093 TimTec1_006868 CCC(Sc1nc2ccccc2n1CC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I05 compound treatment 159836.0 2580.0 0.06 137693.0 9440.0 0.26 153262.0 6913.01118304901 0.166216357763051 0.2855 0.8954 1715211 TimTec1_006869 COc1ccc2[nH]c3c(=O)[nH]cnc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I06 compound treatment 144145.0 -13100.0 -0.34 130192.0 1930.0 0.06 148683.0 2334.01118304901 0.0569543110424439 -0.1317 -0.3763 3087574 TimTec1_006870 Cc1c(csc1c2ccccc2)C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I07 compound treatment 154179.0 -3080.0 -0.08 130175.0 1920.0 0.06 157202.0 10853.011183049 0.257700948620861 0.1359 0.4946 1913865 TimTec1_006871 c1c(nn(c1c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I08 compound treatment 155049.0 -2210.0 -0.06 129510.0 1250.0 0.04 164447.0 18098.011183049 0.420126665082261 0.2314 0.544 1606194 TimTec1_006872 CCOc1ccc(cc1)N(Cc2cccc3ccccc23)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I09 compound treatment 173965.0 16700.0 0.4 147477.0 19200.0 0.52 165889.0 19540.011183049 0.451594524415902 0.7902 0.9939 1715376 TimTec1_006873 Cn1c(CC(O)c2cccc3ccccc23)nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I10 compound treatment 130769.0 -26500.0 -0.72 110195.0 -18100.0 -0.56 114961.0 -31387.988816951 -0.860819000277186 -1.2369 -0.9857 1788181 TimTec1_006874 CC(CN1CCCCC1)OC(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I11 compound treatment 240653.0 83400.0 1.66 154895.0 26600.0 0.7 171176.0 24827.011183049 0.564632891490992 1.6911 0.8947 3212032 TimTec1_006875 CCc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc4C3)c5nnnn5C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I12 compound treatment 176291.0 19000.0 0.45 131700.0 3440.0 0.1 162495.0 16146.011183049 0.377082132393903 0.5337 0.898 1156988 TimTec1_006876 CCc1nc2ccccc2c(C(=O)Nc3cccc(Cl)c3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I13 compound treatment 111117.0 -46100.0 -1.34 109928.0 -18300.0 -0.57 111166.0 -35182.988816951 -0.978624318774303 -1.6691 -0.9507 1413757 TimTec1_006877 CCOc1ccccc1NC(=O)CSc2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I14 compound treatment 135260.0 -22000.0 -0.59 131916.0 3660.0 0.1 138039.0 -8309.98881695099 -0.210063332588151 -0.4005 -0.6322 1330225 TimTec1_006878 CCCN(CCC)c1ncnc2ccc(Br)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I15 compound treatment 134883.0 -22400.0 -0.6 120854.0 -7400.0 -0.22 129089.0 -17259.988816951 -0.449933036792666 -0.7333 -0.9387 1340925 TimTec1_006879 C(N1CCNCC1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I16 compound treatment 185676.0 28400.0 0.65 148368.0 20100.0 0.54 188342.0 41993.011183049 0.908129749711051 1.2144 0.977 1241212 TimTec1_006880 CCN1CCc2c(C#N)c(N)sc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I17 compound treatment 167507.0 10200.0 0.25 138466.0 10200.0 0.29 158843.0 12494.011183049 0.295136658616735 0.4783 0.9973 1412589 TimTec1_006881 Nc1c(sc2nccc(Nc3ccccc3)c12)C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I18 compound treatment 134454.0 -22800.0 -0.61 127598.0 -660.0 -0.02 146390.0 41.0111830490059 0.00100827370894934 -0.3636 -0.5942 3212033 TimTec1_006882 CCc1noc2CC(C/C(=N/O)/c12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I19 compound treatment 156782.0 -479.0 -0.01 137449.0 9190.0 0.26 157683.0 11334.011183049 0.268713947939694 0.2971 0.7974 1592654 TimTec1_006883 O=C(CCN1CCCCC1)NCC2OCCc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I20 compound treatment 147953.0 -9310.0 -0.24 134298.0 6040.0 0.17 151143.0 4794.01118304901 0.11605462031192 0.028 0.0886 1513792 TimTec1_006884 O=c1oc2ccccc2n1Cn3c(=O)oc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I21 compound treatment 161866.0 4610.0 0.11 120369.0 -7890.0 -0.24 147468.0 1119.01118304901 0.0274143662879553 -0.055 -0.209 1204391 TimTec1_006885 COc1ccc(cc1)c2c(C)oc3ccc(Cl)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I22 compound treatment 140039.0 -17200.0 -0.45 105894.0 -22400.0 -0.71 115369.0 -30979.988816951 -0.848351164387075 -1.1607 -0.9715 1380204 TimTec1_006886 CCN(Cc1ccccc1)c2ccc(cc2)C3C4=C(CCCC4=O)Nc5[nH]c(=O)[nH]c(=O)c35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I23 mock treatment 191025.0 33800.0 0.76 135057.0 6800.0 0.19 156400.0 10051.011183049 0.239263827715781 0.6902 0.8385 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 I24 mock treatment 163161.0 5900.0 0.14 127663.0 -595.0 -0.02 156386.0 10037.011183049 0.238941152163154 0.2114 0.7556 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J01 compound treatment 189501.0 32200.0 0.73 131787.0 3530.0 0.1 172978.0 26629.011183049 0.602343726950175 0.829 0.8693 3087584 TimTec1_006887 Clc1nc(Cl)nc(Nc2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J02 compound treatment 141287.0 -16000.0 -0.42 111423.0 -16800.0 -0.52 119974.0 -26374.988816951 -0.710197920620268 -0.953 -0.9768 1255613 TimTec1_006888 CC1OC(C)C(C)C(O1)c2ccccc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J03 compound treatment 163780.0 6520.0 0.16 140888.0 12600.0 0.35 149475.0 3126.01118304901 0.0760846235558318 0.3381 0.8622 3212106 TimTec1_006889 CS(=O)(O)C1=C(O)C(=O)N(CCCC(=O)O)C1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J04 compound treatment 141801.0 -15500.0 -0.4 109424.0 -18800.0 -0.59 116474.0 -29874.988816951 -0.814772620644339 -1.0437 -0.9634 1787696 TimTec1_006890 CCCOc1cccc(NC(=O)c2occc2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J05 compound treatment 174894.0 17600.0 0.42 132055.0 3800.0 0.11 160776.0 14427.011183049 0.338742523819202 0.4993 0.9104 1641308 TimTec1_006891 O=C(Cn1nnc(n1)c2ccccc2)N(c3ccccc3)c4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J06 compound treatment 117561.0 -39700.0 -1.13 98437.0 -29800.0 -0.97 119189.0 -27159.988816951 -0.733420235962729 -1.6373 -0.9856 1234881 TimTec1_006892 Nc1ncc(Cc2cccc(Cl)c2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J07 compound treatment 178740.0 21500.0 0.5 147707.0 19400.0 0.53 179156.0 32807.011183049 0.728607570422365 1.0149 0.9854 1553139 TimTec1_006893 O=S(=O)(N1CCOCC1)c2ccc3oc4ccccc4c3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J08 compound treatment 177061.0 19800.0 0.47 149388.0 21100.0 0.57 157000.0 10651.011183049 0.25306597872795 0.7433 0.9562 1369411 TimTec1_006894 OC(COc1ccccc1Br)CN2CCNCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J09 compound treatment 162359.0 5100.0 0.13 131992.0 3730.0 0.11 172962.0 26613.011183049 0.602010678358447 0.4816 0.7716 3212107 TimTec1_006895 Cc1ccc(SCC(=O)NC(C)(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J10 compound treatment 166232.0 8970.0 0.22 164329.0 36100.0 0.92 162792.0 16443.011183049 0.383664943027598 0.8802 0.8604 3087605 TimTec1_006896 NC(Cc1cccc2nsnc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J11 compound treatment 158812.0 1550.0 0.04 129589.0 1330.0 0.04 157981.0 11632.011183049 0.27552025189828 0.2035 0.7246 1081906 TimTec1_006897 Clc1ccc(OCc2ccccc2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J12 compound treatment 169646.0 12400.0 0.3 133360.0 5100.0 0.15 155936.0 9587.01118304901 0.228554194403107 0.3877 0.9634 1194697 TimTec1_006898 CC1(C)CC(=O)c2cc3c(N)c(sc3nc2C1)C(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J13 compound treatment 137826.0 -19400.0 -0.52 138728.0 10500.0 0.29 139729.0 -6619.98881695099 -0.166392652898427 -0.2248 -0.3652 1782465 TimTec1_006899 CNc1c(NC(=O)C)c(=O)oc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J14 compound treatment 140449.0 -16800.0 -0.44 112243.0 -16000.0 -0.49 121681.0 -24667.988816951 -0.660155008334548 -0.9219 -0.9851 1212146 TimTec1_006900 O=C(COc1ccccc1)NCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J15 compound treatment 157501.0 240.0 0.01 141789.0 13500.0 0.37 134525.0 -11823.988816951 -0.30248596045257 0.0447 0.0929 1194336 TimTec1_006901 COc1ccc(Nc2nc3nonc3nc2N4CCCCCC4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J16 compound treatment 97495.0 -59800.0 -1.83 82379.0 -45900.0 -1.61 91457.0 -54891.988816951 -1.64923055838325 -2.9368 -0.9985 1574232 TimTec1_006902 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4cccs4)C(=O)C5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J17 compound treatment 133400.0 -23900.0 -0.64 115812.0 -12400.0 -0.38 137441.0 -8907.98881695099 -0.225635891513824 -0.7197 -0.924 1580883 TimTec1_006903 Nc1c(C#N)sc2nc(N3CCCCC3)c4CCCCc4c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J18 compound treatment 132020.0 -25200.0 -0.68 122659.0 -5600.0 -0.17 131528.0 -14820.988816951 -0.383089213123952 -0.7109 -0.8888 3212108 TimTec1_006904 CC(NC(=O)c1ccccc1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J19 compound treatment 181210.0 23900.0 0.56 155913.0 27700.0 0.73 159515.0 13166.011183049 0.310355861575494 0.9208 0.9518 1166248 TimTec1_006905 CSc1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J20 compound treatment 160782.0 3520.0 0.09 123472.0 -4790.0 -0.14 144772.0 -1576.98881695099 -0.0389776608246552 -0.054 -0.3166 3087610 TimTec1_006906 CCC(Cc1ccccc1)NC(=O)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J21 compound treatment 173188.0 15900.0 0.38 154854.0 26600.0 0.7 167083.0 20734.011183049 0.477441045803317 0.8999 0.9677 1446397 TimTec1_006907 OC(=O)c1ccc2[nH]c3CCSCc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J22 compound treatment 169168.0 11900.0 0.29 153575.0 25300.0 0.67 157677.0 11328.011183049 0.268576777105635 0.7082 0.9104 1265101 TimTec1_006908 CC(CN1CCOCC1)OC(=O)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J23 mock treatment 149836.0 -7420.0 -0.19 122696.0 -5560.0 -0.16 145222.0 -1126.98881695099 -0.0278139509690506 -0.2206 -0.8731 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 J24 mock treatment 159802.0 2540.0 0.06 126059.0 -2200.0 -0.06 160165.0 13816.011183049 0.325016064275486 0.1868 0.5539 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K01 compound treatment 154674.0 -2590.0 -0.07 116090.0 -12200.0 -0.37 133279.0 -13069.988816951 -0.335794452934344 -0.4451 -0.8832 1298728 TimTec1_006909 Clc1ccc(OCC(=O)N(C2CCCCC2)c3ccccn3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K02 compound treatment 145857.0 -11400.0 -0.29 118727.0 -9530.0 -0.29 131142.0 -15206.988816951 -0.393592527554379 -0.563 -0.989 1532077 TimTec1_006910 Cc1c(C)c2cc(ccc2n1Cc3ccccc3)C(=O)OCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K03 compound treatment 173893.0 16600.0 0.39 146345.0 18100.0 0.49 145081.0 -1267.98881695099 -0.0313083515687934 0.4938 0.782 1516458 TimTec1_006911 OC1(CCN(Cc2ccccc2)[C@@H]3CCCC[C@@H]31)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K04 compound treatment 184514.0 27300.0 0.63 148296.0 20000.0 0.54 165296.0 18947.011183049 0.438687543255679 0.9281 0.9898 1296444 TimTec1_006912 Fc1ccccc1C(=O)N2CCNCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K05 compound treatment 187655.0 30400.0 0.69 136123.0 7870.0 0.22 163430.0 17081.011183049 0.397764989380247 0.7584 0.9136 1669803 TimTec1_006913 CC(=O)Nc1ccc(cc1)C(C#N)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K06 compound treatment 156242.0 -1020.0 -0.03 129623.0 1370.0 0.04 153060.0 6711.01118304901 0.16146388646979 0.1013 0.6023 3212109 TimTec1_006914 CCC1CCCCN1C(=O)c2ccc(cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K07 compound treatment 185255.0 28000.0 0.64 145508.0 17300.0 0.47 180269.0 33920.011183049 0.750870592318577 1.0766 0.9832 1352014 TimTec1_006915 CCOc1ccc(CN2CCN(Cc3ccco3)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K08 compound treatment 174812.0 17600.0 0.42 126476.0 -1780.0 -0.05 150665.0 4316.01118304901 0.10464439823257 0.2703 0.6261 1338673 TimTec1_006916 COc1ccc(CCNC(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K09 compound treatment 165193.0 7930.0 0.19 122869.0 -5390.0 -0.16 128484.0 -17864.988816951 -0.466690966160889 -0.2501 -0.4721 1695069 TimTec1_006917 COc1ccc(cc1)c2csc(NCC=C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K10 compound treatment 169920.0 12700.0 0.3 152169.0 23900.0 0.64 160736.0 14387.011183049 0.337845499582071 0.7385 0.9435 1788186 TimTec1_006918 CC(CN1CCOCC1)OC(=O)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K11 compound treatment 174437.0 17200.0 0.41 154228.0 26000.0 0.69 175815.0 29466.011183049 0.660898536487272 1.0134 0.9775 3212110 TimTec1_006919 CCc1ccc2[nH]c(=O)c(cc2c1)C(N3CCN(CC3)C(=O)c4ccco4)c5nnnn5C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K12 compound treatment 159230.0 1970.0 0.05 135841.0 7580.0 0.21 167994.0 21645.011183049 0.49703531777513 0.4387 0.8074 1144082 TimTec1_006920 CCc1c(C)nc2ccc(OC)cc2c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K13 compound treatment 155803.0 -1460.0 -0.04 114949.0 -13300.0 -0.41 150228.0 3879.01118304901 0.0941820188653421 -0.2014 -0.4809 1778845 TimTec1_006921 OC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K14 compound treatment 142855.0 -14400.0 -0.38 99196.0 -29100.0 -0.95 120925.0 -25423.988816951 -0.682241808861767 -1.1577 -0.9441 3087618 TimTec1_006922 CCN(CC)c1scc([s+]1)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K15 compound treatment 170901.0 13600.0 0.33 126201.0 -2060.0 -0.06 132639.0 -13709.988816951 -0.353014586981762 -0.05 -0.1031 1353321 TimTec1_006923 CCCOc1ccc(cc1)C(=O)N2CCCC2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K16 compound treatment 168826.0 11600.0 0.28 114681.0 -13600.0 -0.42 146726.0 377.011183049006 0.00925874515660525 -0.0735 -0.1469 1042930 TimTec1_006924 CC(C)CCOc1ccc(cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K17 compound treatment 172196.0 14900.0 0.36 127835.0 -423.0 -0.01 155496.0 9147.01118304901 0.21836938359245 0.3247 0.7766 1312438 TimTec1_006925 CC(NC(=O)c1ccccc1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K18 compound treatment 171250.0 14000.0 0.33 144940.0 16700.0 0.46 174591.0 28242.011183049 0.635756625666014 0.8234 0.9678 1382221 TimTec1_006926 CCOC(=O)c1[nH]c2ccccc2c1NC=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K19 compound treatment 154399.0 -2860.0 -0.07 120833.0 -7420.0 -0.22 151545.0 5196.01118304901 0.125623484314479 -0.097 -0.3665 1215729 TimTec1_006927 Cc1cc2c(o1)-c3c(CCC2(C)c4ccccc4)oc5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K20 compound treatment 185135.0 27900.0 0.64 133098.0 4840.0 0.14 160170.0 13821.011183049 0.325128604520904 0.6374 0.871 1052507 TimTec1_006928 OC(CC(=O)Nc1ccccc1)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K21 compound treatment 166914.0 9650.0 0.23 124840.0 -3420.0 -0.1 135755.0 -10593.988816951 -0.269883234037416 -0.0788 -0.2124 3087624 TimTec1_006929 COC(=O)CCCCC1=C(NC(=O)C)C(CS1)NC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K22 compound treatment 167473.0 10200.0 0.25 131383.0 3130.0 0.09 143135.0 -3213.98881695099 -0.0798699318385943 0.1483 0.5398 3212111 TimTec1_006930 CC1CCN(CC1)C(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K23 mock treatment 172504.0 15200.0 0.36 142338.0 14100.0 0.39 158161.0 11812.011183049 0.279625265189283 0.5954 0.991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 K24 mock treatment 164272.0 7010.0 0.17 138920.0 10700.0 0.3 167318.0 20969.011183049 0.482505953511769 0.5493 0.9275 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L01 compound treatment 161354.0 4090.0 0.1 135474.0 7220.0 0.2 151416.0 5067.01118304901 0.122555577722979 0.2467 0.9547 1026720 TimTec1_006931 Cc1nc2ccc(cc2nc1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L02 compound treatment 240779.0 83500.0 1.66 144488.0 16200.0 0.44 206716.0 60367.011183049 1.24051439845977 1.9328 0.9109 1370462 TimTec1_006932 CCc1ccc(CN2CCN(CC2)C(=O)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L03 compound treatment 224642.0 67400.0 1.4 183142.0 54900.0 1.32 194701.0 48352.011183049 1.02701065853168 2.1628 0.9919 3212112 TimTec1_006933 C(Cc1ccc2OCOc2c1)NCc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L04 compound treatment 167300.0 10000.0 0.24 118040.0 -10200.0 -0.31 149726.0 3377.01118304901 0.0821268984426046 0.0097 0.0241 1152478 TimTec1_006934 COc1cc(cc(OC)c1OC)C(=O)N2CCNCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L05 compound treatment 157664.0 403.0 0.01 117684.0 -10600.0 -0.32 134836.0 -11512.988816951 -0.294216557993302 -0.3486 -0.8022 1921415 TimTec1_006935 O=C(C(c1ccccc1)c2ccccc2)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L06 compound treatment 172415.0 15200.0 0.36 146703.0 18400.0 0.5 123922.0 -22426.988816951 -0.595385828633737 0.1541 0.1796 1655667 TimTec1_006936 OC(=O)CCNC(=O)c1ccc2OCCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L07 compound treatment 161565.0 4300.0 0.11 127045.0 -1210.0 -0.04 143414.0 -2934.98881695099 -0.0728691327960085 -0.0013 -0.0098 1189724 TimTec1_006937 COc1ccc(cc1)C(=O)NC(C)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L08 compound treatment 169054.0 11800.0 0.28 141271.0 13000.0 0.36 158848.0 12499.011183049 0.29525013353174 0.5424 0.9943 3212113 TimTec1_006938 COc1ccc(cc1)C2CC(=O)C=C(C2)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L09 compound treatment 178883.0 21600.0 0.51 130133.0 1880.0 0.05 145689.0 -659.988816950994 -0.0162634371348363 0.314 0.6166 3087630 TimTec1_006939 Brc1ccc(cc1)C(=O)COC(=O)Cc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L10 compound treatment 149702.0 -7560.0 -0.19 140042.0 11800.0 0.33 143260.0 -3088.98881695099 -0.0767317706051256 0.0334 0.0862 3212114 TimTec1_006940 CC1CCN(C2CCCCC12)C(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L11 compound treatment 205803.0 48500.0 1.06 214988.0 86700.0 1.91 249958.0 103609.011183049 1.90704944357903 2.8106 0.9708 3087632 TimTec1_006941 Nc1ccc(cc1)S(=O)(=O)CCC#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L12 compound treatment 164035.0 6770.0 0.17 147928.0 19700.0 0.53 159187.0 12838.011183049 0.302935443735432 0.5776 0.9108 1238387 TimTec1_006942 COc1ccc2oc(C)c(C(O)c3cc4ccccc4o3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L13 compound treatment 144354.0 -12900.0 -0.34 134013.0 5760.0 0.16 187614.0 41265.011183049 0.894245419245738 0.4172 0.4306 1613108 TimTec1_006943 OC1=C(C(N(CC=C)C1=O)c2ccccc2Cl)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L14 compound treatment 158920.0 1660.0 0.04 122631.0 -5630.0 -0.17 143486.0 -2862.98881695099 -0.0710645771779401 -0.1136 -0.6108 1237166 TimTec1_006944 Cc1ccc(cc1)C(N)(CC=C)CC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L15 compound treatment 159209.0 1950.0 0.05 130664.0 2410.0 0.07 153869.0 7520.01118304901 0.180460421282045 0.172 0.8636 1169243 TimTec1_006945 CC1(C)CC(CCO1)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L16 compound treatment 139261.0 -18000.0 -0.48 126187.0 -2070.0 -0.06 138464.0 -7884.98881695099 -0.199034134606085 -0.4242 -0.8178 3212188 TimTec1_006946 Cc1ccsc1/C=N/c2ccc(Nc3ccccc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L17 compound treatment 162362.0 5100.0 0.13 129667.0 1410.0 0.04 138969.0 -7379.98881695099 -0.185969955083572 -0.0115 -0.0506 1316960 TimTec1_006947 CC1(C)Cc2c(CO1)c(nc3sc(C#N)c(N)c23)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L18 compound treatment 152371.0 -4890.0 -0.12 120469.0 -7790.0 -0.23 133610.0 -12738.988816951 -0.326918185166559 -0.3947 -0.9396 1615665 TimTec1_006948 CCCCn1c(=O)c(C(=O)Nc2nccs2)c(O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L19 compound treatment 157710.0 449.0 0.01 115073.0 -13200.0 -0.4 120859.0 -25489.988816951 -0.684175761161828 -0.621 -0.7822 1477509 TimTec1_006949 O=C(Oc1ccccc1)Oc2ccc3c(c2)oc(=O)c4ccccc43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L20 compound treatment 226411.0 69200.0 1.43 147904.0 19600.0 0.53 188564.0 42215.011183049 0.912352286200705 1.6569 0.9338 1785312 TimTec1_006950 CCc1c(C(=O)O)c2ccccc2[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L21 compound treatment 184997.0 27700.0 0.64 136016.0 7760.0 0.22 142908.0 -3440.98881695099 -0.0855754961306985 0.4453 0.6549 1349942 TimTec1_006951 Cc1cccc(NC(=O)c2ccc(Br)o2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L22 compound treatment 181666.0 24400.0 0.57 177264.0 49000.0 1.2 149028.0 2679.01118304901 0.0652996886933947 1.0595 0.7957 1693483 TimTec1_006952 OC(=O)c1ccc(cc1)C2Nc3ccccc3C4C=CCC42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L23 mock treatment 217712.0 60500.0 1.27 181741.0 53500.0 1.3 208169.0 61820.011183049 1.26540291809295 2.214 1.0 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 L24 mock treatment 152007.0 -5250.0 -0.13 126623.0 -1630.0 -0.05 152005.0 5656.01118304901 0.13654260138735 -0.0256 -0.1303 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M01 compound treatment 107176.0 -50100.0 -1.48 100184.0 -28100.0 -0.91 105945.0 -40403.988816951 -1.14632033005046 -2.0403 -0.9812 3087638 TimTec1_006953 C[N+]1(CCC(=N1)N)c2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M02 compound treatment 155922.0 -1340.0 -0.03 156652.0 28400.0 0.75 148560.0 2211.01118304901 0.0539744728144433 0.4421 0.591 1194545 TimTec1_006954 OC(=O)COc1cccc2nsnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M03 compound treatment 151631.0 -5630.0 -0.14 132876.0 4620.0 0.13 140363.0 -5985.98881695099 -0.150137440493596 -0.0931 -0.3791 1448407 TimTec1_006955 CCOC(=O)C1=C(NC(=O)c2ccccc2)c3ccccc3CC41CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M04 compound treatment 157633.0 372.0 0.01 138094.0 9840.0 0.28 156569.0 10220.011183049 0.24315672945944 0.3047 0.8292 1380989 TimTec1_006956 COC(=O)C1=C(C)NC2=C(C1c3cccc4ccccc34)C(=O)CC(C2)c5ccc(OC)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M05 compound treatment 160967.0 3710.0 0.09 142298.0 14000.0 0.39 158709.0 12360.011183049 0.292094204897634 0.445 0.9015 1304492 TimTec1_006957 Fc1ccc(cc1)C(=O)CCCN2Cc3ccccc3C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M06 compound treatment 162696.0 5440.0 0.13 150889.0 22600.0 0.61 156081.0 9732.01118304901 0.231904335081501 0.5606 0.8466 1290371 TimTec1_006958 CCCn1c2nc(C)c(C(=O)c3cccs3)n2c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M07 compound treatment 159831.0 2570.0 0.06 140030.0 11800.0 0.33 166288.0 19939.011183049 0.460252658131525 0.4914 0.8647 1210412 TimTec1_006959 Cc1ccc(NC(=O)c2c3CCCCc3nc4ccccc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M08 compound treatment 145490.0 -11800.0 -0.3 127045.0 -1210.0 -0.04 146363.0 14.0111830490059 3.44500143975882E-4 -0.1961 -0.6394 1472306 TimTec1_006960 Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M09 compound treatment 172892.0 15600.0 0.37 143489.0 15200.0 0.42 161610.0 15261.011183049 0.357394708616147 0.6627 0.9977 3212189 TimTec1_006961 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OCc3ccc(Cl)cc3Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M10 compound treatment 134040.0 -23200.0 -0.62 112109.0 -16100.0 -0.5 128188.0 -18160.988816951 -0.474915855844855 -0.9223 -0.9926 1788812 TimTec1_006962 CC1=Nc2ccccc2NC(=O)C1Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M11 compound treatment 195618.0 38400.0 0.86 143847.0 15600.0 0.43 155312.0 8963.01118304901 0.214101843819752 0.8652 0.8817 1185528 TimTec1_006963 CCCOc1ccc(cc1OC)C(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M12 compound treatment 247135.0 89900.0 1.76 176533.0 48300.0 1.19 177419.0 31070.011183049 0.693571550864849 2.1041 0.941 1123483 TimTec1_006964 CC(C)N1CCN(CC1)C(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M13 compound treatment 115623.0 -41600.0 -1.19 102994.0 -25300.0 -0.81 121429.0 -24919.988816951 -0.667503867358303 -1.5407 -0.9705 3087674 TimTec1_006965 COc1ccc(CNc2ccccc2)cc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M14 compound treatment 131016.0 -26200.0 -0.71 125568.0 -2690.0 -0.08 134658.0 -11690.988816951 -0.298947370076812 -0.6291 -0.8106 3212190 TimTec1_006966 N1c2ccccc2[S+](c3ccccc3)c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M15 compound treatment 155402.0 -1860.0 -0.05 133592.0 5330.0 0.15 146446.0 97.0111830490059 0.00238461460033936 0.0621 0.391 1703037 TimTec1_006967 CCOC(=O)c1ccc(NC(=O)C2C3CCCCC23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M16 compound treatment 154225.0 -3040.0 -0.08 132641.0 4380.0 0.13 146620.0 271.011183049006 0.00665787939843867 0.032 0.2179 1401277 TimTec1_006968 O=C(N1CCn2c1nc3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M17 compound treatment 171737.0 14500.0 0.35 136522.0 8260.0 0.23 163427.0 17078.011183049 0.397698818144954 0.5636 0.9783 3087677 TimTec1_006969 CCn1c(nc2ccccc12)c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M18 compound treatment 137773.0 -19500.0 -0.52 127570.0 -688.0 -0.02 150448.0 4099.01118304901 0.0994528134998575 -0.2526 -0.4795 3087679 TimTec1_006970 CC1=CC(C)(C)NC(=O)N1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M19 compound treatment 151374.0 -5890.0 -0.15 147209.0 19000.0 0.51 158622.0 12273.011183049 0.29011751067534 0.3778 0.6207 1777670 TimTec1_006971 COc1ccc(/C=C/C2=CCN(Cc3ccccc3)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M20 compound treatment 146783.0 -10500.0 -0.27 130110.0 1850.0 0.05 146674.0 325.011183049006 0.00798307445149102 -0.1204 -0.4374 3212191 TimTec1_006972 FC(F)(F)c1c2CCc3ccccc3-c2nc4cc(nn14)C(=O)NCc5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M21 compound treatment 171858.0 14600.0 0.35 145389.0 17100.0 0.47 160373.0 14024.011183049 0.329694774391557 0.6614 0.9875 1654108 TimTec1_006973 Sc1nnc([nH]1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M22 compound treatment 156083.0 -1180.0 -0.03 135478.0 7220.0 0.2 131481.0 -14867.988816951 -0.384366609368147 -0.1211 -0.2777 3212192 TimTec1_006974 O/N=C\1/CCCc2nn(nc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M23 mock treatment 172696.0 15400.0 0.37 138143.0 9890.0 0.28 150062.0 3713.01118304901 0.090199998109584 0.4241 0.9044 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 M24 mock treatment 176798.0 19500.0 0.46 131463.0 3210.0 0.09 140955.0 -5393.98881695099 -0.135021361385676 0.2407 0.4931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N01 compound treatment 132624.0 -24600.0 -0.66 114074.0 -14200.0 -0.43 124121.0 -22227.988816951 -0.589684523779236 -0.9752 -0.9859 1462528 TimTec1_006975 CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc4COC(C)(C)Cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N02 compound treatment 147343.0 -9920.0 -0.26 123901.0 -4360.0 -0.13 129504.0 -16844.988816951 -0.438478947986002 -0.4747 -0.907 1444731 TimTec1_006976 COc1ccc2nc(nc(N3CCCCC3)c2c1)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N03 compound treatment 156305.0 -956.0 -0.02 146646.0 18400.0 0.5 157370.0 11021.011183049 0.261551279369542 0.4256 0.7541 3212193 TimTec1_006977 NC(=O)CSc1ncnc2sc3CCCCc3c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N04 compound treatment 135381.0 -21900.0 -0.58 116014.0 -12200.0 -0.37 125488.0 -20860.988816951 -0.550738367387922 -0.8707 -0.9833 3087684 TimTec1_006978 COC(=O)c1ccc(Nc2nc(c(C)s2)c3ccc(Br)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N05 compound treatment 145692.0 -11600.0 -0.3 121412.0 -6850.0 -0.2 135626.0 -10722.988816951 -0.27328968570441 -0.4482 -0.9881 3212194 TimTec1_006979 CC(C)(C)c1ccc(cc1)c2nnnn2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N06 compound treatment 142735.0 -14500.0 -0.38 151798.0 23500.0 0.63 137622.0 -8726.98881695099 -0.220915797106553 0.0162 0.0211 1782862 TimTec1_006980 O=C(CCNc1n[nH]c(=O)[nH]c1=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N07 compound treatment 146403.0 -10900.0 -0.28 153999.0 25700.0 0.68 162713.0 16364.011183049 0.38191514053122 0.4524 0.5449 1650008 TimTec1_006981 Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N08 compound treatment 151806.0 -5450.0 -0.14 118610.0 -9650.0 -0.29 132211.0 -14137.988816951 -0.364573105422222 -0.4581 -0.9421 1497501 TimTec1_006982 CC1CCN(CCC(=O)Nc2ccccc2F)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N09 compound treatment 146216.0 -11000.0 -0.29 137744.0 9490.0 0.27 143502.0 -2846.98881695099 -0.0706636817914994 -0.0519 -0.1309 1669677 TimTec1_006983 CCOC(=O)c1c(NC(=S)NCC(=C)C)scc1c2ccsc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N10 compound treatment 181719.0 24500.0 0.57 162058.0 33800.0 0.87 170166.0 23817.011183049 0.543317264617475 1.1446 0.9754 3212195 TimTec1_006984 Oc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N11 compound treatment 145283.0 -12000.0 -0.31 111294.0 -17000.0 -0.53 133300.0 -13048.988816951 -0.335230704469601 -0.6762 -0.9709 1273018 TimTec1_006985 CC1=CC(C)(C)c2ccccc2N1Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N12 compound treatment 169440.0 12200.0 0.29 126340.0 -1920.0 -0.06 169217.0 22868.011183049 0.523170366346061 0.4388 0.7287 3212196 TimTec1_006986 CCc1c(C)nc2ccc(C)cc2c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N13 compound treatment 132205.0 -25100.0 -0.68 111443.0 -16800.0 -0.52 122545.0 -23803.988816951 -0.635060090483574 -1.0582 -0.9942 1280587 TimTec1_006987 C(NC1CCCCC1)C2OCc3ccccc3CO2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N14 compound treatment 142492.0 -14800.0 -0.39 119730.0 -8530.0 -0.26 131523.0 -14825.988816951 -0.383225086536069 -0.5916 -0.9846 1270926 TimTec1_006988 OC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N15 compound treatment 149344.0 -7920.0 -0.2 134191.0 5930.0 0.17 129137.0 -17211.988816951 -0.448606523522203 -0.2786 -0.5355 1479468 TimTec1_006989 O=C(NC(c1ccccc1)c2ccccc2)c3ccc4OCCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N16 compound treatment 141062.0 -16200.0 -0.43 109200.0 -19100.0 -0.6 124279.0 -22069.988816951 -0.585163631824219 -0.9273 -0.9895 1290955 TimTec1_006990 OCCN(CCO)C(=O)COc1ccc(Br)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N17 compound treatment 157346.0 85.4 0.0 120858.0 -7400.0 -0.22 136104.0 -10244.988816951 -0.260682348440972 -0.2768 -0.8101 3212197 TimTec1_006991 CC(C)(C)c1ccc(OCc2nnc(SCC(=O)N)n2c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N18 compound treatment 142018.0 -15200.0 -0.4 139665.0 11400.0 0.32 151062.0 4713.01118304901 0.114123563686017 0.019 0.0364 1452106 TimTec1_006992 CCC(=O)NC(c1ccc(cc1)C(C)C)c2c(O)ccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N19 compound treatment 153171.0 -4090.0 -0.1 142218.0 14000.0 0.39 122953.0 -23395.988816951 -0.623263854307853 -0.1971 -0.2664 1151230 TimTec1_006993 CC1(CN(Cc2ccccc2)CC3(C)CN(Cc4ccccc4)C1)C3=NO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N20 compound treatment 154314.0 -2950.0 -0.07 138776.0 10500.0 0.29 145493.0 -855.988816950994 -0.021106867716743 0.1146 0.3773 3087690 TimTec1_006994 NC(=O)c/1cc2ccccc2o\c1=N/O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N21 compound treatment 179637.0 22400.0 0.52 143521.0 15300.0 0.42 161228.0 14879.011183049 0.348863389035461 0.7451 0.9865 1301823 TimTec1_006995 OC(=O)CCS(=O)(=O)c1ccc(Br)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N22 compound treatment 176484.0 19200.0 0.45 156627.0 28400.0 0.74 168755.0 22406.011183049 0.513320365586639 0.9878 0.9766 1570261 TimTec1_006996 CN(C)S(=O)(=O)Nc1ccc(cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N23 mock treatment 139168.0 -18100.0 -0.48 112253.0 -16000.0 -0.49 144510.0 -1838.98881695099 -0.0454927009506721 -0.5874 -0.8527 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 N24 mock treatment 164160.0 6900.0 0.17 126831.0 -1430.0 -0.04 156574.0 10225.011183049 0.243271840723859 0.2137 0.7151 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O01 compound treatment 167739.0 10500.0 0.25 131493.0 3240.0 0.09 140716.0 -5632.98881695099 -0.141116751976426 0.1183 0.3887 1350651 TimTec1_006997 COc1cccc(CC(Cc2nc3ccccc3[nH]2)c4nc5ccccc5[nH]4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O02 compound treatment 131720.0 -25500.0 -0.69 95299.0 -33000.0 -1.09 122066.0 -24282.988816951 -0.648953363310883 -1.4042 -0.971 1318205 TimTec1_006998 Cc1ccc(Cc2cnc(NC(=O)C(c3ccccc3)c4ccccc4)s2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O03 compound treatment 187738.0 30500.0 0.7 152262.0 24000.0 0.64 168980.0 22631.011183049 0.518120885950128 1.07 0.9929 1553933 TimTec1_006999 Cc1cc(SCC(=O)N2CCCCC2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O04 compound treatment 162742.0 5480.0 0.13 113013.0 -15200.0 -0.47 138620.0 -7728.98881695099 -0.194993712186734 -0.3059 -0.5819 1159118 TimTec1_007000 Cc1cc(C(=O)O)c2cc(F)ccc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O05 compound treatment 192717.0 35500.0 0.8 156801.0 28500.0 0.75 174644.0 28295.011183049 0.636849073230315 1.2609 0.9957 1599562 TimTec1_007001 C(CN1CCNCC1)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O06 compound treatment 169779.0 12500.0 0.3 135951.0 7690.0 0.22 159573.0 13224.011183049 0.3116664245283 0.4789 0.9885 3087694 TimTec1_007002 CC1CC(n2nc(cc2N1)C(=O)O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O07 compound treatment 276168.0 119000.0 2.18 172326.0 44100.0 1.1 283181.0 136832.011183049 2.33278309382882 3.2418 0.9595 1578115 TimTec1_007003 C(N1CCN(Cc2ccncc2)CC1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O08 compound treatment 143013.0 -14200.0 -0.37 111735.0 -16500.0 -0.51 131369.0 -14979.988816951 -0.38741229786996 -0.7334 -0.9893 1918993 TimTec1_007004 Oc1ccc(O)c(c1)[S+]2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O09 compound treatment 164676.0 7420.0 0.18 129440.0 1180.0 0.03 138057.0 -8291.98881695099 -0.209595570396418 0.0031 0.0113 3212273 TimTec1_007005 O=C1NC(=C(C#N)C2(CCCC2)C1C#N)SCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O10 compound treatment 166463.0 9200.0 0.22 155988.0 27700.0 0.73 156856.0 10507.011183049 0.249758232187044 0.6943 0.8649 1427630 TimTec1_007006 Clc1ccc(OCc2cn3ccccc3n2)c4ncccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O11 compound treatment 166359.0 9100.0 0.22 144649.0 16400.0 0.45 164132.0 17783.011183049 0.413215449910859 0.6249 0.9637 1738341 TimTec1_007007 O=C(NCc1ccccc1)C2C3CCCCC23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O12 compound treatment 173050.0 15800.0 0.38 148880.0 20600.0 0.56 186293.0 39944.011183049 0.8689038885955 1.0395 0.9469 1437987 TimTec1_007008 COc1ccc(cc1)C(=O)NC(CC(C)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O13 compound treatment 153341.0 -3920.0 -0.1 121927.0 -6330.0 -0.19 142858.0 -3490.98881695099 -0.0868333849641125 -0.2159 -0.9401 3212274 TimTec1_007009 COc1ccc(Nc2nc(cs2)c3cccs3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O14 compound treatment 127674.0 -29600.0 -0.81 94926.0 -33300.0 -1.11 119020.0 -27328.988816951 -0.738437091838607 -1.5336 -0.9843 1279048 TimTec1_007010 Cc1ccc(NC(=O)CCN2CCCCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O15 compound treatment 230786.0 73500.0 1.5 176363.0 48100.0 1.18 253331.0 106982.011183049 1.95330465372469 2.6776 0.9798 1265764 TimTec1_007011 COc1cc(OC)c(OC)cc1CN2CCN(CC2)C(=O)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O16 compound treatment 146907.0 -10400.0 -0.27 110240.0 -18000.0 -0.56 133481.0 -12867.988816951 -0.330375109743006 -0.6686 -0.9504 3087714 TimTec1_007012 CNc1nc(cc(n1)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O17 compound treatment 191266.0 34000.0 0.77 142035.0 13800.0 0.38 179135.0 32786.011183049 0.728186119415966 1.0838 0.9633 1652569 TimTec1_007013 C=C1C(C1C(=O)Nc2ccc3OCCOc3c2)C(=O)Nc4ccc5OCCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O18 compound treatment 149895.0 -7370.0 -0.19 156979.0 28700.0 0.75 164451.0 18102.011183049 0.420214340458601 0.5689 0.6445 3086771 TimTec1_007014 CCN(CC)CCn1cnc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O19 compound treatment 172002.0 14700.0 0.35 140059.0 11800.0 0.33 167593.0 21244.011183049 0.488423777319147 0.6746 0.9839 1705111 TimTec1_007015 COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O20 compound treatment 218424.0 61200.0 1.29 123042.0 -5220.0 -0.15 197490.0 51141.011183049 1.07783211130911 1.2762 0.757 3212275 TimTec1_007016 OC(=O)c1ccccc1NS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O21 compound treatment 187312.0 30100.0 0.69 145591.0 17300.0 0.47 161235.0 14886.011183049 0.349019904391443 0.8708 0.9636 1788989 TimTec1_007017 CCOC(=O)c1c(C)nc2ccccc2c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O22 compound treatment 118403.0 -38900.0 -1.1 100835.0 -27400.0 -0.89 107121.0 -39227.988816951 -1.10796150545244 -1.7874 -0.9951 1226950 TimTec1_007018 CC(C)c1ccc2oc(nc2c1)c3ccc(N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O23 mock treatment 160342.0 3080.0 0.08 136357.0 8100.0 0.23 157813.0 11464.011183049 0.271684710675211 0.3326 0.9165 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 O24 mock treatment 162591.0 5330.0 0.13 137174.0 8920.0 0.25 163592.0 17243.011183049 0.401336417750431 0.4518 0.9206 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P01 compound treatment 125877.0 -31400.0 -0.87 114048.0 -14200.0 -0.44 158890.0 12541.011183049 0.296203182370443 -0.5806 -0.5727 3086772 TimTec1_007019 Cc1ccc(NCCNc2ccc(C)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P02 compound treatment 154190.0 -3070.0 -0.08 126883.0 -1370.0 -0.04 139130.0 -7218.98881695099 -0.18181428766205 -0.1728 -0.857 1505666 TimTec1_007020 Cc1sc(NC(=O)c2ccccc2F)c(C(=O)c3ccc(Cl)cc3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P03 compound treatment 113830.0 -43400.0 -1.25 115408.0 -12800.0 -0.39 128586.0 -17762.988816951 -0.463860673854826 -1.2157 -0.8748 3212276 TimTec1_007021 CC(C)c1ccc(NC(=O)c2cc3NC(CC(n3n2)C(F)(F)F)c4ccco4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P04 compound treatment 146173.0 -11100.0 -0.29 123468.0 -4790.0 -0.14 145399.0 -949.988816950994 -0.0234319545414639 -0.2605 -0.8136 1372504 TimTec1_007022 Nc1ccccc1SCC(=O)N2CCc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P05 compound treatment 163580.0 6320.0 0.15 130851.0 2590.0 0.07 141524.0 -4824.98881695099 -0.120548903491882 0.0627 0.299 1334056 TimTec1_007023 CC(=O)Nc1cc2OCCOc2cc1N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P06 compound treatment 144921.0 -12300.0 -0.32 111212.0 -17000.0 -0.53 122002.0 -24346.988816951 -0.650813300165292 -0.8656 -0.9646 1286842 TimTec1_007024 CC(C(=O)Nc1cccc(C)c1)C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P07 compound treatment 160292.0 3030.0 0.07 116590.0 -11700.0 -0.35 146153.0 -195.988816950994 -0.00482219885502205 -0.164 -0.453 1511538 TimTec1_007025 Cc1cc(nc(n1)c2ccc(Br)cc2)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P08 compound treatment 194207.0 36900.0 0.83 125866.0 -2390.0 -0.07 158055.0 11706.011183049 0.277208430927643 0.598 0.6822 3212277 TimTec1_007026 CCCC/C(=N\O)/c1c(C)[nH]c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P09 compound treatment 191769.0 34500.0 0.78 150705.0 22400.0 0.6 164037.0 17688.011183049 0.411128483905021 1.0342 0.9698 1544658 TimTec1_007027 O=c1oc2ccccc2cc1c3csc(n3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P10 compound treatment 167076.0 9820.0 0.24 151618.0 23400.0 0.62 142644.0 -3704.98881695099 -0.0922218751657857 0.4441 0.6591 1397424 TimTec1_007028 Cc1ccc2cc(C)c(NCc3cccnc3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P11 compound treatment 218390.0 61100.0 1.29 171685.0 43400.0 1.09 182422.0 36073.011183049 0.793528901587414 1.8274 0.9821 3212278 TimTec1_007029 Cc1nc(nc(O)c1CC=C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P12 compound treatment 150195.0 -7070.0 -0.18 131544.0 3290.0 0.09 148892.0 2543.01118304901 0.0620121507872049 -0.0138 -0.0649 3086773 TimTec1_007030 CC1(C)CC(=O)C=C(C1)NN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P13 compound treatment 125421.0 -31800.0 -0.88 115425.0 -12800.0 -0.39 121264.0 -25084.988816951 -0.672322874508747 -1.1222 -0.9554 1421894 TimTec1_007031 Cc1ccc(O)c(c1)c2cc([nH]n2)c3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P14 compound treatment 175048.0 17800.0 0.42 150393.0 22100.0 0.59 145638.0 -710.988816950994 -0.017523116598423 0.5755 0.7908 1581406 TimTec1_007032 Cc1ccccc1OCC(=O)Nc2cccc(c2)N3C(=O)c4ccccc4C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P15 compound treatment 154852.0 -2410.0 -0.06 116123.0 -12100.0 -0.37 151845.0 5496.01118304901 0.132748310452831 -0.1713 -0.4318 3086774 TimTec1_007033 O=S(=O)(Nc1ccc2ccccc2c1)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P16 compound treatment 190387.0 33100.0 0.75 131418.0 3160.0 0.09 171410.0 25061.011183049 0.569552912411947 0.8146 0.8605 3212279 TimTec1_007034 OC(=O)CCCNC1=NC(=O)CC(=O)N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P17 compound treatment 180702.0 23400.0 0.55 139490.0 11200.0 0.31 160169.0 13820.011183049 0.325106096752804 0.6834 0.9651 1305963 TimTec1_007035 Cc1ccc(cc1S(=O)(=O)N)c2nnc(Nc3ccc(cc3)S(=O)(=O)N)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P18 compound treatment 136941.0 -20300.0 -0.54 100445.0 -27800.0 -0.9 111225.0 -35123.988816951 -0.976767037957279 -1.3965 -0.9732 3086775 TimTec1_007036 CCN(CC)C(=O)C1CC(=O)OC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P19 compound treatment 170803.0 13500.0 0.32 123785.0 -4470.0 -0.13 129327.0 -17021.988816951 -0.443360116224557 -0.1449 -0.2565 1786463 TimTec1_007037 CC1(C)CC2(CCCN(CCCN3CCCC4(CCOC(C)(C)C4)C3)C2)CCO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P20 compound treatment 209333.0 52100.0 1.12 151813.0 23600.0 0.63 177855.0 31506.011183049 0.702399478505661 1.416 0.9665 1468821 TimTec1_007038 O=C(OCC1CCCN2CCCCC12)c3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P21 compound treatment 210788.0 53500.0 1.15 169758.0 41500.0 1.04 183995.0 37646.011183049 0.824360662832678 1.7415 0.9911 1531258 TimTec1_007039 CCNC(=S)Nc1c(C)n(C)n(c2ccccc2)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P22 compound treatment 168030.0 10800.0 0.26 148665.0 20400.0 0.55 150743.0 4394.01118304901 0.106508720972786 0.5294 0.8567 1580338 TimTec1_007040 CC(=O)N(CC(=O)Nc1ccc(C)cc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P23 mock treatment 207999.0 50700.0 1.1 164511.0 36300.0 0.93 194618.0 48269.011183049 1.02548612753255 1.7605 0.9977 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2082 P24 mock treatment 158499.0 1240.0 0.03 136377.0 8120.0 0.23 153752.0 7403.01118304901 0.177719155856833 0.2524 0.8666 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A01 compound treatment 134758.0 -22500.0 -0.6 121045.0 -7210.0 -0.22 142478.0 -3870.98881695099 -0.0964070166759866 -0.5279 -0.8156 1553711 TimTec1_007041 CC(=O)N1CCN(CC1)c2ccc(N)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A02 compound treatment 329024.0 172000.0 2.83 175803.0 47500.0 1.17 191767.0 45418.011183049 0.972687847680796 2.8706 0.894 3212280 TimTec1_007042 Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NC3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A03 compound treatment 417633.0 260000.0 3.65 282743.0 154000.0 2.86 288419.0 142070.011183049 2.39431655055538 5.1436 0.985 3212281 TimTec1_007043 O=C(CSc1ncnc2sc3CCCCc3c12)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A04 compound treatment 357290.0 200000.0 3.12 251802.0 124000.0 2.46 349319.0 202970.011183049 3.01989130612899 4.9671 0.995 1162667 TimTec1_007044 CCOC(=O)CSC1=C(C#N)C(CC(=O)N1)c2cccc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A05 compound treatment 119298.0 -38000.0 -1.07 141558.0 13300.0 0.37 126177.0 -20171.988816951 -0.531251700914427 -0.7132 -0.5699 3212282 TimTec1_007045 Nc1ccc(cc1Cl)c2nc3ccc(N)c(Cl)c3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A06 compound treatment 394523.0 237000.0 3.46 200648.0 72400.0 1.66 362806.0 216457.011183049 3.13946119807858 4.7683 0.9615 1490444 TimTec1_007046 CC(=O)Nc1ccc(cc1)c2nc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A07 compound treatment 161004.0 3740.0 0.09 125462.0 -2800.0 -0.08 158438.0 12089.011183049 0.28593335882674 0.171 0.5492 1550978 TimTec1_007047 CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A08 compound treatment 359631.0 202000.0 3.14 328477.0 200000.0 3.35 346393.0 200044.011183049 2.99314630790257 5.4783 0.9989 1241536 TimTec1_007048 Cc1c(C)c2ccc(OCC(=O)N)cc2oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A09 compound treatment 206181.0 48900.0 1.06 108235.0 -20000.0 -0.63 183594.0 37245.011183049 0.816527393258614 0.722 0.4879 1694138 TimTec1_007049 Nc1ccc(NC(=O)CCN2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A10 compound treatment 149666.0 -7590.0 -0.19 177524.0 49300.0 1.21 165702.0 19353.011183049 0.447529422843973 0.8442 0.6477 1593211 TimTec1_007050 Nn1c(Nc2ccccc2)nc3sc4CCCc4c3c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A11 compound treatment 158012.0 751.0 0.02 158636.0 30400.0 0.79 137494.0 -8854.98881695099 -0.224253164565123 0.3386 0.4112 1077423 TimTec1_007051 CC(c1ccccc1)n2cncc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A12 compound treatment 180901.0 23600.0 0.55 191089.0 62800.0 1.48 169903.0 23554.011183049 0.537745438278374 1.4819 0.889 3212283 TimTec1_007052 Cn1c(nc2ccccc12)c3nonc3NC(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A13 compound treatment 219673.0 62400.0 1.31 163386.0 35100.0 0.9 237705.0 91356.011183049 1.73258657299844 2.2767 0.9683 3086776 TimTec1_007053 CN(C(=O)C)c1nc(N)n(n1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A14 compound treatment 188898.0 31600.0 0.72 178930.0 50700.0 1.24 176735.0 30386.011183049 0.679676484501652 1.5226 0.9607 1377163 TimTec1_007054 COc1ccc(CCNC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A15 compound treatment 147874.0 -9390.0 -0.24 137264.0 9010.0 0.25 139868.0 -6480.98881695099 -0.162822885432757 -0.0872 -0.2261 3086777 TimTec1_007055 CCCSc1ncnc2sc3CCCCc3c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A16 compound treatment 163899.0 6640.0 0.16 125961.0 -2300.0 -0.07 163260.0 16911.011183049 0.394013352728583 0.2824 0.6545 1617565 TimTec1_007056 O=C(Oc1ccccn1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A17 compound treatment 135644.0 -21600.0 -0.58 140624.0 12400.0 0.34 136647.0 -9701.98881695099 -0.246410377746312 -0.2775 -0.388 1378399 TimTec1_007057 CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A18 compound treatment 154787.0 -2470.0 -0.06 123985.0 -4270.0 -0.13 158626.0 12277.011183049 0.290208416837818 0.0589 0.1826 1498887 TimTec1_007058 Cc1ccc(cc1)C(=O)CNc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A19 compound treatment 146857.0 -10400.0 -0.27 119359.0 -8900.0 -0.27 156083.0 9734.01118304901 0.231950522410778 -0.1751 -0.3945 3086778 TimTec1_007059 CCC(C)(C)C(=O)Nc1nnc(s1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A20 compound treatment 183676.0 26400.0 0.61 262394.0 134000.0 2.61 196727.0 50378.011183049 1.06400661130088 2.4709 0.8579 1197829 TimTec1_007060 OC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A21 compound treatment 196764.0 39500.0 0.88 190178.0 61900.0 1.46 164037.0 17688.011183049 0.411128483905021 1.589 0.9056 1218361 TimTec1_007061 CC(C)(C)c1cn2c(nc3ccccc32)n1CCN4CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A22 compound treatment 206347.0 49100.0 1.07 148031.0 19800.0 0.53 228889.0 82540.011183049 1.60042254119643 1.8478 0.9259 3086779 TimTec1_007062 CCOc1ccc(cc1)C2C(=CN(CCOC)C=C2C(=O)OC)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A23 mock treatment 196186.0 38900.0 0.87 124653.0 -3600.0 -0.11 151033.0 4684.01118304901 0.11343195254159 0.5055 0.5732 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 A24 mock treatment 163267.0 6010.0 0.15 129641.0 1380.0 0.04 159916.0 13567.011183049 0.319407113636522 0.2924 0.8262 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B01 compound treatment 184161.0 26900.0 0.62 95410.0 -32800.0 -1.09 165908.0 19559.011183049 0.452007295805923 -0.009 -0.0068 3212284 TimTec1_007063 O=C(NCCNC1=NS(=O)(=O)c2ccccc12)c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B02 compound treatment 133016.0 -24200.0 -0.65 109823.0 -18400.0 -0.57 123996.0 -22352.988816951 -0.593264797840149 -1.0516 -0.9985 1124094 TimTec1_007064 CC1CCN(CC1)C(=O)C2C(C3CC2C=C3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B03 compound treatment 184080.0 26800.0 0.62 180685.0 52400.0 1.27 174415.0 28066.011183049 0.632126405722091 1.4574 0.9399 1411725 TimTec1_007065 Nc1ccc(cc1)c2cn3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B04 compound treatment 239593.0 82300.0 1.64 192471.0 64200.0 1.51 218075.0 71726.011183049 1.43006862346187 2.6439 0.9983 1787257 TimTec1_007066 Cn1c(=O)[nH]c(=O)c2n(CCN3CCOCC3)cnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B05 compound treatment 270201.0 113000.0 2.1 189579.0 61300.0 1.45 274609.0 128260.011183049 2.22898720469306 3.3371 0.9847 1500476 TimTec1_007067 COC1CCCCC1Nc2cc(C)ccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B06 compound treatment 435549.0 278000.0 3.79 161333.0 33100.0 0.85 204441.0 58092.011183049 1.20115335936668 3.3775 0.8298 3212358 TimTec1_007068 COC(=O)COc1ccc2ccccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B07 compound treatment 107719.0 -49500.0 -1.46 112949.0 -15300.0 -0.47 97906.0 -48442.988816951 -1.41817279548116 -1.9326 -0.9257 3086780 TimTec1_007069 Cc1ccc(NCC2COc3ccccc3O2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B08 compound treatment 177305.0 20000.0 0.47 147035.0 18800.0 0.51 163570.0 17221.011183049 0.400851618383426 0.7975 0.9953 3212359 TimTec1_007070 FC(F)(F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B09 compound treatment 246058.0 88800.0 1.75 271459.0 143000.0 2.72 222659.0 76310.011183049 1.50343328170982 3.4477 0.9667 3086781 TimTec1_007071 S=c1n(CCC#N)c2ccccc2n1CCC#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B10 compound treatment 317860.0 161000.0 2.7 160055.0 31800.0 0.83 307922.0 161573.011183049 2.61171037476156 3.5443 0.9212 1615066 TimTec1_007072 Cc1cc(nc(n1)N2CCOCC2)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B11 compound treatment 783062.0 626000.0 5.51 555890.0 428000.0 4.88 788469.0 642120.011183049 5.23102734927407 9.0165 0.9988 1329642 TimTec1_007073 OC(C(O)C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B12 compound treatment 197749.0 40500.0 0.9 153291.0 25000.0 0.66 180283.0 33934.011183049 0.751149709954767 1.3366 0.9922 3086783 TimTec1_007074 COc1ccc(cc1)N(C(C(=O)NC2CCCCC2)c3ccc(C)o3)C(=O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B13 compound treatment 156837.0 -424.0 -0.01 116253.0 -12000.0 -0.36 146019.0 -329.988816950994 -0.00812276888017762 -0.2215 -0.6065 1156856 TimTec1_007075 COc1ccc(Cl)cc1NC(=O)CN(C2CCCCC2)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B14 compound treatment 155714.0 -1550.0 -0.04 127467.0 -791.0 -0.02 133656.0 -12692.988816951 -0.325686225763367 -0.2237 -0.6804 3086785 TimTec1_007076 Cc1cc(N)n(n1)C2CCOC(C)(C)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B15 compound treatment 133362.0 -23900.0 -0.64 119698.0 -8560.0 -0.26 126207.0 -20141.988816951 -0.530405387121909 -0.8258 -0.9467 3212360 TimTec1_007077 CN1CCCC(C1)OC(=O)C(C)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B16 compound treatment 116392.0 -40900.0 -1.17 109842.0 -18400.0 -0.57 124450.0 -21898.988816951 -0.580276513574382 -1.3395 -0.9413 1215637 TimTec1_007078 Nc1ccc(CCc2nc3ccccc3o2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B17 compound treatment 179742.0 22500.0 0.52 168725.0 40500.0 1.02 154241.0 7892.01118304901 0.189162654480949 1.0016 0.861 1249972 TimTec1_007079 CN(C)Cc1c(O)ccc2c(C)cc(=O)oc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B18 compound treatment 251340.0 94100.0 1.83 165766.0 37500.0 0.96 289641.0 143292.011183049 2.40847247578197 2.997 0.9453 1386364 TimTec1_007080 CCn1ccnc1C(O)c2ccc(OC)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B19 compound treatment 190626.0 33400.0 0.76 190598.0 62300.0 1.47 180976.0 34627.011183049 0.764937610084377 1.7263 0.9481 3086788 TimTec1_007081 CCSc1nsc(SCC)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B20 compound treatment 131660.0 -25600.0 -0.69 112514.0 -15700.0 -0.49 123279.0 -23069.988816951 -0.61386324394844 -1.0348 -0.9899 3212361 TimTec1_007082 Cc1cc(NC(=O)c2sc(Nc3cccc(c3)C(F)(F)F)nc2N)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B21 compound treatment 267489.0 110000.0 2.06 156446.0 28200.0 0.74 255126.0 108777.011183049 1.97762172103331 2.7605 0.935 3086790 TimTec1_007083 CN/1CCC\C1=N/c2ccccc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B22 compound treatment 201034.0 43800.0 0.96 215216.0 87000.0 1.91 195176.0 48827.011183049 1.03572184441826 2.2568 0.9497 1642345 TimTec1_007084 CCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B23 mock treatment 174509.0 17200.0 0.41 144836.0 16600.0 0.45 166791.0 20442.011183049 0.471137513092993 0.7696 0.9983 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 B24 mock treatment 174055.0 16800.0 0.4 134605.0 6350.0 0.18 170616.0 24267.011183049 0.552830338765637 0.6532 0.9267 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C01 compound treatment 425910.0 269000.0 3.72 210674.0 82400.0 1.83 384207.0 237858.011183049 3.31755254703476 5.1214 0.9643 3086791 TimTec1_007085 O=C(C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O)N5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C02 compound treatment 381971.0 225000.0 3.35 174449.0 46200.0 1.14 343032.0 196683.011183049 2.96205743931601 4.3061 0.9326 3212362 TimTec1_007086 COc1ccc(cc1)N2C(=O)CC2(/C=C/c3ccccc3)C(=O)NC4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C03 compound treatment 319794.0 163000.0 2.72 182457.0 54200.0 1.31 213633.0 67284.011183049 1.357291262647 3.1124 0.9394 3086839 TimTec1_007087 O=C(CSc1ncnc2sc3CCCCc3c12)OC4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C04 compound treatment 254246.0 97000.0 1.87 126343.0 -1910.0 -0.06 161594.0 15245.011183049 0.357037782015833 1.254 0.6581 1133272 TimTec1_007088 O=C(NCC1CCCO1)C2CCN(CC3CCCCC3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C05 compound treatment 181782.0 24500.0 0.57 193334.0 65100.0 1.52 192654.0 46305.011183049 0.989204803263579 1.7782 0.9349 1372624 TimTec1_007089 CCN(CC)c1nc(nc2ccccc12)c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C06 compound treatment 390380.0 233000.0 3.43 415289.0 287000.0 4.07 366539.0 220190.011183049 3.17152071248694 6.162 0.9943 1360767 TimTec1_007090 CCC(=O)Nc1sc2CCCCc2c1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C07 compound treatment 310060.0 153000.0 2.61 238435.0 110000.0 2.27 287775.0 141426.011183049 2.38682624735548 4.1983 0.9983 3212363 TimTec1_007091 CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3CCCc3nc4ccccc24)nc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C08 compound treatment 237990.0 80700.0 1.62 133935.0 5680.0 0.16 211807.0 65458.011183049 1.32687879262228 1.7936 0.8545 3086844 TimTec1_007092 Clc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C09 compound treatment 138575.0 -18700.0 -0.49 138277.0 10000.0 0.28 127327.0 -19021.988816951 -0.498937911004465 -0.4116 -0.5443 3212364 TimTec1_007093 OC(=O)C1Cc2[nH]cnc2C(N1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C10 compound treatment 497905.0 341000.0 4.22 368043.0 240000.0 3.71 581829.0 435480.011183049 4.49712539425313 7.1774 0.9969 3086846 TimTec1_007094 Cc1cc(C)n(CCSCC(=O)O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C11 compound treatment 693168.0 536000.0 5.19 417778.0 290000.0 4.09 780091.0 633742.011183049 5.2071022697661 8.3638 0.9942 1326461 TimTec1_007095 O=C(COc1ccc2ccccc2c1)NCc3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C12 compound treatment 803845.0 647000.0 5.57 404736.0 276000.0 4.0 763339.0 616990.011183049 5.15806829745415 8.5037 0.9909 3086847 TimTec1_007096 Cc1csc(NC(=O)c2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C13 compound treatment 270382.0 113000.0 2.1 180578.0 52300.0 1.27 188663.0 42314.011183049 0.914233593543624 2.4765 0.9443 1250239 TimTec1_007097 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)N3CCCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C14 compound treatment 140614.0 -16600.0 -0.44 109937.0 -18300.0 -0.57 131740.0 -14608.988816951 -0.377332515077715 -0.8001 -0.985 3212365 TimTec1_007098 COc1cc(SC)ccc1C(=O)Nc2nnc(s2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C15 compound treatment 178371.0 21100.0 0.49 150931.0 22700.0 0.61 152194.0 5845.01118304901 0.141019585059837 0.7174 0.9018 1524512 TimTec1_007099 Nc1ccc2[nH]c(nc2c1)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C16 compound treatment 211670.0 54400.0 1.16 188930.0 60700.0 1.44 188320.0 41971.011183049 0.907711010047609 2.0265 0.9833 1424180 TimTec1_007100 OC(=O)c1ccc(NC(=O)C2CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C17 compound treatment 121075.0 -36200.0 -1.02 120316.0 -7940.0 -0.24 129734.0 -16614.988816951 -0.432145209044249 -0.9728 -0.8619 1263746 TimTec1_007101 Oc1c2CCCc2nc3cc(nn13)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C18 compound treatment 138867.0 -18400.0 -0.49 130772.0 2510.0 0.07 147747.0 1398.01118304901 0.0342183282114551 -0.2192 -0.4449 1917903 TimTec1_007102 OC(=O)c1sc2cc(F)ccc2c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C19 compound treatment 747017.0 590000.0 5.39 269680.0 141000.0 2.7 533697.0 387348.011183049 4.26832375825502 7.1321 0.966 1724549 TimTec1_007103 Clc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C20 compound treatment 292084.0 135000.0 2.39 168825.0 40600.0 1.02 222353.0 76004.011183049 1.49858965076295 2.8368 0.9449 1611210 TimTec1_007104 COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C21 compound treatment 183888.0 26600.0 0.61 132921.0 4660.0 0.13 154991.0 8642.01118304901 0.206644893100159 0.5508 0.8324 1785828 TimTec1_007105 CCOC(=O)c1c(O)c2CCCCc2[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C22 compound treatment 161390.0 4130.0 0.1 158686.0 30400.0 0.79 150587.0 4238.01118304901 0.102779136313871 0.576 0.7144 3212366 TimTec1_007106 COc1ccc(cc1OC)C(N(C(=O)c2cc[nH]n2)c3ccc(F)cc3)C(=O)NC4CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C23 mock treatment 158093.0 832.0 0.02 141810.0 13600.0 0.37 165515.0 19166.011183049 0.443459663863435 0.4842 0.8337 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 C24 mock treatment 164684.0 7420.0 0.18 146196.0 17900.0 0.49 171093.0 24744.011183049 0.56288609298244 0.7113 0.9277 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D01 compound treatment 170925.0 13700.0 0.33 124227.0 -4030.0 -0.12 159379.0 13030.011183049 0.307280951729033 0.2977 0.6412 3086852 TimTec1_007107 Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D02 compound treatment 288626.0 131000.0 2.35 182624.0 54400.0 1.31 300087.0 153738.011183049 2.52651426946528 3.5722 0.968 1609213 TimTec1_007108 Clc1ccc(cc1)c2csc(n2)N3CCNC(=O)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D03 compound treatment 274605.0 117000.0 2.16 189395.0 61100.0 1.45 254327.0 107978.011183049 1.96682290699448 3.2188 0.987 1349191 TimTec1_007109 Cc1ccc(NC(=O)CC2(C)Nc3ccccc3C(=O)N2c4ccccc4C)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D04 compound treatment 458130.0 301000.0 3.96 398858.0 271000.0 3.95 317366.0 171017.011183049 2.71081771882555 6.1342 0.9865 1386349 TimTec1_007110 CCCCc1c(nc(N)c(C#N)c1c2ccc(O)c(OC)c2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D05 compound treatment 3507380.0 3350000.0 8.07 1470049.0 1340000.0 6.83 3483231.0 3336882.01118305 7.47036396747544 12.9208 0.9977 3086855 TimTec1_007111 Cc1ccccc1C(=O)N(CC#N)CC#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D06 compound treatment 587978.0 431000.0 4.73 327217.0 199000.0 3.34 571776.0 425427.011183049 4.45166463266781 7.2272 0.9899 3212367 TimTec1_007112 Fc1ccc(NC(=O)CSc2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D07 compound treatment 561127.0 404000.0 4.59 335298.0 207000.0 3.42 570933.0 424584.011183049 4.4477994326908 7.1907 0.9922 1055578 TimTec1_007113 Cc1nc2cc(Cl)ccc2n1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D08 compound treatment 213188.0 55900.0 1.19 189182.0 60900.0 1.44 181961.0 35612.011183049 0.78443973632657 1.9742 0.9729 1411696 TimTec1_007114 Cc1nc2c(nc(C)nc2o1)n3cc(F)c(=O)[nH]c3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D09 compound treatment 159255.0 1990.0 0.05 137560.0 9300.0 0.26 126653.0 -19695.988816951 -0.517844711783156 -0.1198 -0.2058 1520665 TimTec1_007115 NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D10 compound treatment 376303.0 219000.0 3.3 229752.0 101000.0 2.14 344717.0 198368.011183049 2.97769309618182 4.8616 0.9852 1312726 TimTec1_007116 CCOc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc34)c5nnnn5CCOC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D11 compound treatment 444127.0 287000.0 3.86 247413.0 119000.0 2.4 621968.0 475619.011183049 4.66774308756536 6.3095 0.9685 1686790 TimTec1_007117 CC(=O)N(c1ccccc1)c2nc(C)cc(C)c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D12 compound treatment 209506.0 52200.0 1.12 182904.0 54600.0 1.32 213644.0 67295.011183049 1.3574735850074 2.1944 0.9968 3086859 TimTec1_007118 OC(=O)c1cccc2CN(C3CCCCC3)C(=O)c21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D13 compound treatment 157430.0 169.0 0.0 138018.0 9760.0 0.27 155143.0 8794.01118304901 0.210177806016839 0.2816 0.8166 3212368 TimTec1_007119 Cc1ccc(cc1F)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D14 compound treatment 155035.0 -2230.0 -0.06 130464.0 2210.0 0.06 147607.0 1258.01118304901 0.0308057030891141 0.0222 0.2464 3086861 TimTec1_007120 COc1cccc(c1)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D15 compound treatment 141440.0 -15800.0 -0.41 186154.0 57900.0 1.38 125254.0 -21094.988816951 -0.557378207930509 0.2373 0.1533 3086982 TimTec1_007121 CN1CCN(CC1)C(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D16 compound treatment 218750.0 61500.0 1.29 131262.0 3000.0 0.09 184855.0 38506.011183049 0.841099316408479 1.2818 0.8298 3212443 TimTec1_007122 COc1cc(cc(OC)c1OC)C(=O)N(Cc2ccccc2)Cc3cc4ccc(C)cc4[nH]c3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D17 compound treatment 484923.0 328000.0 4.14 307610.0 179000.0 3.14 388771.0 242422.011183049 3.35381694099588 6.1397 0.9927 1384457 TimTec1_007123 CN(Cc1ccccc1)C(=O)COc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D18 compound treatment 160233.0 2970.0 0.07 135273.0 7020.0 0.2 143149.0 -3199.98881695099 -0.0795183282946099 0.1111 0.4914 1679436 TimTec1_007124 COc1ccc2CCc3sc(N)nc3-c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D19 compound treatment 236859.0 79600.0 1.6 178850.0 50600.0 1.24 211293.0 64944.011183049 1.31826496382518 2.3985 0.9937 1259187 TimTec1_007125 O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)C(=O)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D20 compound treatment 138392.0 -18900.0 -0.5 103736.0 -24500.0 -0.78 114860.0 -31488.988816951 -0.863911233790431 -1.2398 -0.977 3086919 TimTec1_007126 CC(C)(C)c1cc(c2c(N)c(sc2n1)C(=O)NC3CC3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D21 compound treatment 198758.0 41500.0 0.92 167295.0 39000.0 0.99 170239.0 23890.011183049 0.544862250532033 1.4165 0.9727 3212444 TimTec1_007127 CCN(CC)Cc1cc(C(=O)O)c(o1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D22 compound treatment 255943.0 98700.0 1.9 275841.0 148000.0 2.78 258595.0 112246.011183049 2.02404143606106 3.8663 0.9852 1398660 TimTec1_007128 Cc1cc(C(=O)O)c2cc(O)ccc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D23 mock treatment 171930.0 14700.0 0.35 163840.0 35600.0 0.91 178119.0 31770.011183049 0.707733839960996 1.1373 0.9428 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 D24 mock treatment 163412.0 6150.0 0.15 150875.0 22600.0 0.61 170695.0 24346.011183049 0.554497752286032 0.7566 0.9065 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E01 compound treatment 210770.0 53500.0 1.15 140666.0 12400.0 0.34 167502.0 21153.011183049 0.48646661203019 1.1426 0.8832 1226206 TimTec1_007129 CC(C)(C)CC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E02 compound treatment 137629.0 -19600.0 -0.52 118817.0 -9440.0 -0.28 137203.0 -9145.98881695099 -0.23185125122262 -0.5987 -0.9397 1700538 TimTec1_007130 CCNc1nc2nonc2nc1NCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E03 compound treatment 106254.0 -51000.0 -1.51 94030.0 -34200.0 -1.14 109400.0 -36948.988816951 -1.03460222638974 -2.1269 -0.9866 1567862 TimTec1_007131 Oc1c(C(=O)NC2CCCC2)c(=O)n3CCc4cccc1c43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E04 compound treatment 114600.0 -42700.0 -1.22 99385.0 -28900.0 -0.94 117923.0 -28425.988816951 -0.771153205074502 -1.695 -0.9822 1647305 TimTec1_007132 Cc1cc(on1)C2C(CC(=O)CC2=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E05 compound treatment 280015.0 123000.0 2.23 173639.0 45400.0 1.13 304633.0 158284.011183049 2.57628396314444 3.4285 0.9545 1721107 TimTec1_007133 COc1cc(OC)cc(c1)C(=O)Nc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E06 compound treatment 125391.0 -31900.0 -0.88 100664.0 -27600.0 -0.89 129045.0 -17303.988816951 -0.451149399281335 -1.2851 -0.9637 1113188 TimTec1_007134 COc1ccc(cc1)c2onc3ccc(Cl)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E07 compound treatment 239882.0 82600.0 1.65 164918.0 36700.0 0.94 248560.0 102211.011183049 1.88766008002869 2.5823 0.9652 3212445 TimTec1_007135 COc1c2C=CC(=O)C(CC=C(C)C)(OC)c2nc3occc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E08 compound treatment 531334.0 374000.0 4.42 251628.0 123000.0 2.46 445367.0 299018.011183049 3.76018394199915 6.1462 0.9746 1237484 TimTec1_007136 Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E09 compound treatment 144087.0 -13200.0 -0.34 113472.0 -14800.0 -0.45 134198.0 -12150.988816951 -0.311199845352896 -0.6397 -0.9864 1749456 TimTec1_007137 CCOc1ccc(NC(=O)c2cnccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E10 compound treatment 160100.0 2840.0 0.07 140538.0 12300.0 0.34 148733.0 2384.01118304901 0.0581649460524465 0.2709 0.7678 1786928 TimTec1_007138 CCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E11 compound treatment 185548.0 28300.0 0.65 135043.0 6790.0 0.19 150723.0 4374.01118304901 0.106030778993789 0.5472 0.798 1398984 TimTec1_007139 Clc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(Cl)cc5)c(=O)c4cc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E12 compound treatment 292261.0 135000.0 2.39 193036.0 64800.0 1.52 220070.0 73721.011183049 1.4622109803412 3.1017 0.9727 1228877 TimTec1_007140 C(Nc1c2CCCc2nc3ccccc13)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E13 compound treatment 296622.0 139000.0 2.45 106964.0 -21300.0 -0.67 346915.0 200566.011183049 2.99793930423734 2.7569 0.7017 3212446 TimTec1_007141 COC(=O)CC1OC(=O)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E14 compound treatment 138010.0 -19300.0 -0.51 146653.0 18400.0 0.5 137526.0 -8822.98881695099 -0.223418551148698 -0.1351 -0.1806 1386546 TimTec1_007142 CC1CC(C)CN(CCC(=O)Nc2ccccc2)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E15 compound treatment 149787.0 -7470.0 -0.19 181269.0 53000.0 1.29 148994.0 2645.01118304901 0.0644780765181492 0.6693 0.5144 1311552 TimTec1_007143 O=C(Nc1ccncc1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E16 compound treatment 194761.0 37500.0 0.84 178089.0 49800.0 1.22 202454.0 56105.011183049 1.16637699388631 1.8628 0.988 1687129 TimTec1_007144 O=C(NCC1CCCO1)c2ccc(CN3CCc4ccccc4C3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E17 compound treatment 117645.0 -39600.0 -1.12 127996.0 -262.0 -0.01 128676.0 -17672.988816951 -0.461365039799592 -0.9202 -0.7568 3212447 TimTec1_007145 CCCCc1n[nH]c2CC(C/C(=N/O)/c12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E18 compound treatment 173148.0 15900.0 0.38 153507.0 25200.0 0.67 174556.0 28207.011183049 0.635035009390995 0.9716 0.9741 1208623 TimTec1_007146 CCCc1nc2ccccc2n1CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E19 compound treatment 150743.0 -6520.0 -0.17 130931.0 2670.0 0.08 172043.0 25694.011183049 0.582827617047876 0.2851 0.4667 3212448 TimTec1_007147 CCN(CC)CC(=O)OC1CC2CCC1(C)C2(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E20 compound treatment 170492.0 13200.0 0.32 148763.0 20500.0 0.55 168508.0 22159.011183049 0.508042918810137 0.7957 0.9762 1568959 TimTec1_007148 CC1CCc2c(C(=O)N3CCCCC3)c(NC(=O)c4ccccc4)sc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E21 compound treatment 157357.0 96.4 0.0 132260.0 4000.0 0.11 152908.0 6559.01118304901 0.157883715682409 0.1586 0.8134 1089037 TimTec1_007149 O=C(Nc1ccccc1)C2C(C3CC2C=C3)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E22 compound treatment 202644.0 45400.0 0.99 168580.0 40300.0 1.02 193413.0 47064.011183049 1.00327318641438 1.7412 1.0 1510856 TimTec1_007150 COc1ccc(NC(=O)CCN2CCCCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E23 mock treatment 187231.0 30000.0 0.69 136898.0 8640.0 0.24 148043.0 1694.01118304901 0.0414233379440312 0.5597 0.7688 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 E24 mock treatment 190050.0 32800.0 0.74 129002.0 744.0 0.02 159528.0 13179.011183049 0.310649649791034 0.6212 0.7704 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F01 compound treatment 113884.0 -43400.0 -1.25 79143.0 -49100.0 -1.75 107781.0 -38567.988816951 -1.08658496405778 -2.3584 -0.9791 3212449 TimTec1_007151 COc1ccc(cc1)C(O)CNc2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F02 compound treatment 141163.0 -16100.0 -0.42 131439.0 3180.0 0.09 134501.0 -11847.988816951 -0.303124846929983 -0.3662 -0.6937 1155968 TimTec1_007152 CC(C)C1Nc2ccc(cc2C3C=CCC31)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F03 compound treatment 139991.0 -17300.0 -0.45 144476.0 16200.0 0.44 135608.0 -10740.988816951 -0.273765243174523 -0.1644 -0.2375 1259120 TimTec1_007153 CC(=O)Nc1c([nH]c2ccccc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F04 compound treatment 267828.0 111000.0 2.07 238110.0 110000.0 2.27 275012.0 128663.011183049 2.23395579217399 3.7934 0.9992 3212450 TimTec1_007154 Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(=O)c4cccs4)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F05 compound treatment 109490.0 -47800.0 -1.4 102503.0 -25800.0 -0.83 103683.0 -42665.988816951 -1.2210900506986 -1.9892 -0.9792 1251350 TimTec1_007155 COc1ccc(CNCc2ccco2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F06 compound treatment 143731.0 -13500.0 -0.35 157977.0 29700.0 0.78 150044.0 3695.01118304901 0.0897679556591186 0.297 0.3463 1187651 TimTec1_007156 OCc1ccccc1CNC2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F07 compound treatment 141847.0 -15400.0 -0.4 110214.0 -18000.0 -0.56 135379.0 -10969.988816951 -0.279820499030865 -0.7188 -0.9635 3086933 TimTec1_007157 Clc1ccc(Cn2nnc(n2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F08 compound treatment 577668.0 420000.0 4.67 185181.0 56900.0 1.36 378531.0 232182.011183049 3.27163545419881 5.3749 0.9163 1430421 TimTec1_007158 Cc1cccc(NC(=O)C2(CCOCC2)c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F09 compound treatment 205140.0 47900.0 1.04 177463.0 49200.0 1.21 184247.0 37898.011183049 0.829274061719189 1.7779 0.9888 1706906 TimTec1_007159 O=C(Cc1cccs1)Nc2cccc(c2)c3nnc(o3)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F10 compound treatment 156574.0 -687.0 -0.02 227557.0 99300.0 2.11 153181.0 6832.01118304901 0.164311401542657 1.3022 0.6158 1276179 TimTec1_007160 OCC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F11 compound treatment 211729.0 54500.0 1.17 183267.0 55000.0 1.33 211968.0 65619.011183049 1.32957208466921 2.2062 0.9982 1576381 TimTec1_007161 CCN1CCN(CC1)C(=O)c2ccc(NC(=O)C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F12 compound treatment 273458.0 116000.0 2.15 183086.0 54800.0 1.32 283215.0 136866.011183049 2.33318704657942 3.3495 0.9752 1346949 TimTec1_007162 O=C(NC(c1ccccc1)c2ccccc2)C3COC4C=CC=CC4O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F13 compound treatment 135935.0 -21300.0 -0.57 124549.0 -3710.0 -0.11 135890.0 -10458.988816951 -0.266321553771834 -0.5453 -0.8551 3086988 TimTec1_007163 CCCN1C(=O)C(O)(C/C(=N\O)/C)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F14 compound treatment 160030.0 2770.0 0.07 132188.0 3930.0 0.11 150371.0 4022.01118304901 0.0976088879685557 0.1608 0.9812 1714688 TimTec1_007164 Cc1ccc(cc1)C2(CC(=O)Nc3ccccc3C)CCOC(C)(C)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F15 compound treatment 157220.0 -40.6 0.0 147274.0 19000.0 0.52 147006.0 657.011183049006 0.0161202790489968 0.3063 0.594 1704815 TimTec1_007165 O=C(Cc1cccs1)NC(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F16 compound treatment 183736.0 26500.0 0.61 110243.0 -18000.0 -0.56 167887.0 21538.011183049 0.494739528296196 0.3147 0.3259 3212451 TimTec1_007166 O=C(NC1CCCC1)C(N(Cc2cccs2)C(=O)c3csnn3)c4ccncc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F17 compound treatment 242586.0 85300.0 1.69 151529.0 23300.0 0.62 195008.0 48659.011183049 1.03264346723252 1.9318 0.93 3086991 TimTec1_007167 CCCC(NC(=O)c1ccco1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F18 compound treatment 125554.0 -31700.0 -0.88 169626.0 41400.0 1.04 140147.0 -6201.98881695099 -0.155667723250328 0.0051 0.0037 1420604 TimTec1_007168 C(CN1CCNCC1)OC(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F19 compound treatment 146516.0 -10700.0 -0.28 131356.0 3100.0 0.09 146126.0 -222.988816950994 -0.00548700549870263 -0.1118 -0.3842 1477182 TimTec1_007169 O=C(CC1c2ccccc2Oc3ccccc13)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F20 compound treatment 485343.0 328000.0 4.14 178558.0 50300.0 1.23 382757.0 236408.011183049 3.30590957784229 5.011 0.9209 3212452 TimTec1_007170 COc1ccc(cc1)C(=O)CN2C(=O)COc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F21 compound treatment 151123.0 -6140.0 -0.16 134627.0 6370.0 0.18 140345.0 -6003.98881695099 -0.150597991313177 -0.0728 -0.2579 3086994 TimTec1_007171 CCc1ccc(CN2CCNCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F22 compound treatment 182882.0 25600.0 0.59 219021.0 90800.0 1.97 177819.0 31470.011183049 0.701671424137561 1.8861 0.8669 3212453 TimTec1_007172 O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc3ccccc3N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F23 mock treatment 169204.0 11900.0 0.29 136855.0 8600.0 0.24 175105.0 28756.011183049 0.646336817867233 0.6787 0.9079 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 F24 mock treatment 198391.0 41100.0 0.91 133878.0 5620.0 0.16 186376.0 40027.011183049 0.870501762070643 1.1214 0.8824 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G01 compound treatment 188794.0 31500.0 0.72 120704.0 -7550.0 -0.23 165003.0 18654.011183049 0.432292893970545 0.5337 0.6151 3086996 TimTec1_007173 Cc1cc(C)nc(SCC(=O)C2CC2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G02 compound treatment 166503.0 9240.0 0.22 144355.0 16100.0 0.44 148004.0 1655.01118304901 0.0404748245849669 0.4073 0.8209 1541773 TimTec1_007174 COc1ccc2nc(sc2c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G03 compound treatment 153699.0 -3560.0 -0.09 169840.0 41600.0 1.05 148516.0 2167.01118304901 0.0529079352113723 0.5822 0.5542 1164972 TimTec1_007175 Oc1cccnc1NC(=O)c2c(O)c3cccc4CCn(c2=O)c43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G04 compound treatment 174205.0 16900.0 0.4 146873.0 18600.0 0.51 152313.0 5964.01118304901 0.143835640188547 0.6068 0.9174 1545465 TimTec1_007176 CC(C)CC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G05 compound treatment 129268.0 -28000.0 -0.76 109783.0 -18500.0 -0.58 118835.0 -27513.988816951 -0.743936015732316 -1.2031 -0.9927 1921627 TimTec1_007177 OC1CC(N(Cc2ccccc2)C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G06 compound treatment 142192.0 -15100.0 -0.39 147771.0 19500.0 0.53 175247.0 28898.011183049 0.649254065388805 0.4522 0.4889 1246123 TimTec1_007178 CC(C)C(=O)Nc1sc(C)c(C)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G07 compound treatment 198862.0 41600.0 0.92 175837.0 47600.0 1.17 179183.0 32834.011183049 0.729149359888004 1.6303 0.9818 1253428 TimTec1_007179 Brc1ccc(cc1)C(=O)CCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G08 compound treatment 143653.0 -13600.0 -0.35 112819.0 -15400.0 -0.48 132527.0 -13821.988816951 -0.356035942285476 -0.6847 -0.9898 1492540 TimTec1_007180 CCc1ccc(cc1)c2ccc(C(=O)O)n2C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G09 compound treatment 191394.0 34100.0 0.77 146497.0 18200.0 0.5 169982.0 23633.011183049 0.539420033932126 1.0429 0.9804 1193373 TimTec1_007181 O=C(Cn1nnc(n1)c2ccccc2)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G10 compound treatment 163617.0 6360.0 0.16 192043.0 63800.0 1.5 159025.0 12676.011183049 0.299264854550873 1.1269 0.7343 1348653 TimTec1_007182 CN(C)CCOC(=O)c1cc2ccccc2o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G11 compound treatment 159771.0 2510.0 0.06 145745.0 17500.0 0.48 155638.0 9289.01118304901 0.221659405985815 0.4389 0.8295 3212764 TimTec1_007183 CC(C)CSc1ncnc2scc(c3ccccc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G12 compound treatment 221029.0 63800.0 1.33 166583.0 38300.0 0.97 211010.0 64661.011183049 1.31351231311701 2.09 0.9908 3087000 TimTec1_007184 CCSc1cc(C)nc(NC(=O)CC)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G13 compound treatment 247800.0 90500.0 1.77 143166.0 14900.0 0.41 158060.0 11711.011183049 0.277322468745432 1.4205 0.7716 3212765 TimTec1_007185 CC1(CC2CC(C)(C)C1)CN2C(=O)c3ccccc3NC(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G14 compound treatment 182409.0 25100.0 0.58 184880.0 56600.0 1.36 156135.0 9786.01118304901 0.233151187686525 1.255 0.839 1024239 TimTec1_007186 COc1ccc(cc1)C(=O)CCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G15 compound treatment 174941.0 17700.0 0.42 142232.0 14000.0 0.39 154689.0 8340.01118304901 0.199615413625341 0.5794 0.9609 1148203 TimTec1_007187 Nc1c(C#N)c(NCC=C)sc1C(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G16 compound treatment 164607.0 7350.0 0.18 114509.0 -13700.0 -0.42 138081.0 -8267.98881695099 -0.208971976095441 -0.2601 -0.5173 3087003 TimTec1_007188 O=c1[nH]cnc2c1sc3nc(cc(c4ccccc4)c32)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G17 compound treatment 177343.0 20100.0 0.47 156370.0 28100.0 0.74 166236.0 19887.011183049 0.459125476426022 0.964 0.9743 1761275 TimTec1_007189 Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4)c(=O)[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G18 compound treatment 127948.0 -29300.0 -0.8 118530.0 -9730.0 -0.29 145610.0 -738.988816950994 -0.018214885006142 -0.6435 -0.7524 1350623 TimTec1_007190 Clc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G19 compound treatment 194879.0 37600.0 0.84 137531.0 9270.0 0.26 172456.0 26107.011183049 0.591461566830953 0.9778 0.9213 1434575 TimTec1_007191 CC(SCCc1ccccn1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G20 compound treatment 195257.0 38000.0 0.85 145730.0 17500.0 0.48 180753.0 34404.011183049 0.760506882345354 1.2045 0.9748 1246459 TimTec1_007192 CCOC(=O)C1=C(N)OC2=C(C1c3ccc(OC)cc3)C(=O)CCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G21 compound treatment 137093.0 -20200.0 -0.54 110863.0 -17400.0 -0.54 122729.0 -23619.988816951 -0.629735936362745 -0.985 -0.9971 1436571 TimTec1_007193 Cc1ccc(cc1)c2cc3nc(cc(N)n3n2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G22 compound treatment 157387.0 126.0 0.0 143365.0 15100.0 0.42 152635.0 6286.01118304901 0.151444781164266 0.3289 0.7444 1384558 TimTec1_007194 Clc1ccccc1NC(=O)C2(CCOCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G23 mock treatment 169602.0 12300.0 0.3 149277.0 21000.0 0.57 156293.0 9944.01118304901 0.236796938938995 0.6346 0.9315 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 G24 mock treatment 168922.0 11700.0 0.28 140248.0 12000.0 0.33 166649.0 20300.011183049 0.468068036818482 0.6247 0.9769 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H01 compound treatment 177977.0 20700.0 0.49 115396.0 -12900.0 -0.39 175600.0 29251.011183049 0.656495465467336 0.4332 0.4781 1215845 TimTec1_007195 Cc1cc(C(=O)OCC(=O)c2cccs2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H02 compound treatment 129213.0 -28000.0 -0.77 125077.0 -3180.0 -0.09 140223.0 -6125.98881695099 -0.153720968866543 -0.5846 -0.7435 1761483 TimTec1_007196 Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c4ccco4)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H03 compound treatment 178176.0 20900.0 0.49 90562.0 -37700.0 -1.28 156186.0 9837.01118304901 0.234328379345337 -0.3178 -0.2292 3212766 TimTec1_007197 CC(C)OC(=O)CSc1ncnc2scc(c3ccccc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H04 compound treatment 376865.0 220000.0 3.31 276914.0 149000.0 2.79 422910.0 276561.011183049 3.60790594582765 5.6021 0.9946 3087045 TimTec1_007198 OC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H05 compound treatment 151835.0 -5430.0 -0.14 131427.0 3170.0 0.09 127424.0 -18924.988816951 -0.496224302303357 -0.3135 -0.5994 1782560 TimTec1_007199 O=C(CCNc1n[nH]c(=O)[nH]c1=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H06 compound treatment 390003.0 233000.0 3.42 290354.0 162000.0 2.95 356094.0 209745.011183049 3.08070289439614 5.4577 0.998 1787855 TimTec1_007200 COc1ccccc1NC(=O)C(Cc2ccc(C)cc2)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H07 compound treatment 154936.0 -2320.0 -0.06 141155.0 12900.0 0.36 155710.0 9361.01118304901 0.223326454496954 0.3014 0.7088 3212767 TimTec1_007201 Cc1ccc(N/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H08 compound treatment 169307.0 12000.0 0.29 134065.0 5810.0 0.16 142609.0 -3739.98881695099 -0.0931039000734153 0.2088 0.6031 3212768 TimTec1_007202 CC1(C)CC(CCNCc2ccc3OCOc3c2)(Cc4ccccc4)CCO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H09 compound treatment 190514.0 33300.0 0.75 161515.0 33300.0 0.86 163221.0 16872.011183049 0.393152127704982 1.1578 0.9583 3087048 TimTec1_007203 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CCO)CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H10 compound treatment 201521.0 44300.0 0.97 225669.0 97400.0 2.08 189082.0 42733.011183049 0.922184202191679 2.2945 0.9276 1914315 TimTec1_007204 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H11 compound treatment 231914.0 74700.0 1.52 209975.0 81700.0 1.82 222098.0 75749.011183049 1.49454748104876 2.7911 0.9958 1295223 TimTec1_007205 Cc1ccc(cc1)C(=O)c2c(NC(=O)c3ccncc3)sc4CCCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H12 compound treatment 271951.0 115000.0 2.13 210402.0 82100.0 1.83 282779.0 136430.011183049 2.32800239429164 3.6267 0.9952 3087050 TimTec1_007206 OC(=O)CSc1ncnc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H13 compound treatment 203201.0 45900.0 1.01 168857.0 40600.0 1.02 168156.0 21807.011183049 0.500508347062413 1.4606 0.9611 1660199 TimTec1_007207 CCOc1cc(CN2CCN(CC2)C(=O)CC(C)C)ccc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H14 compound treatment 230895.0 73600.0 1.5 205082.0 76800.0 1.74 181934.0 35585.011183049 0.783906645717609 2.3219 0.9573 1413084 TimTec1_007208 OC(=O)CSCC(=O)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H15 compound treatment 167598.0 10300.0 0.25 150212.0 22000.0 0.59 143575.0 -2773.98881695099 -0.0688351360453806 0.4446 0.6909 1396450 TimTec1_007209 COc1ccc(cc1)c2ccc(CCC(=O)O)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H16 compound treatment 184928.0 27700.0 0.64 149095.0 20800.0 0.56 147331.0 982.011183049006 0.0240688110122366 0.7054 0.8309 3212769 TimTec1_007210 O=S(=O)(NC1CC2CCC1C2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H17 compound treatment 170228.0 13000.0 0.31 122288.0 -5970.0 -0.18 144725.0 -1623.98881695099 -0.0401455602634619 0.0541 0.1502 1132422 TimTec1_007211 CC(C)CCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H18 compound treatment 156102.0 -1160.0 -0.03 139235.0 11000.0 0.31 140964.0 -5384.98881695099 -0.134792018345282 0.0821 0.2447 1184017 TimTec1_007212 Oc1c(ccc2cccnc12)C(NC(=O)c3ccccc3)c4ccc5OCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H19 compound treatment 223137.0 65900.0 1.37 172615.0 44400.0 1.11 206788.0 60439.011183049 1.24175226127311 2.1458 0.9962 1526246 TimTec1_007213 CCOc1ccc(cc1)c2cn3CCn4cccc4-c3c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H20 compound treatment 413662.0 256000.0 3.62 246260.0 118000.0 2.39 331941.0 185592.011183049 2.8565789802675 5.1186 0.9855 1615914 TimTec1_007214 C(C1CCCCC1)N2CCN(Cc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H21 compound treatment 210788.0 53500.0 1.15 171824.0 43600.0 1.09 183776.0 37427.011183049 0.820084887491976 1.7649 0.9903 3212770 TimTec1_007215 FC(F)(F)C(=O)N(Cc1ccccc1)C(C(=O)NC2CCCC2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H22 compound treatment 146893.0 -10400.0 -0.27 152378.0 24100.0 0.64 134161.0 -12187.988816951 -0.312187052658577 0.0364 0.0478 1324827 TimTec1_007216 COc1ccc(CNC(C)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H23 mock treatment 179134.0 21900.0 0.51 152179.0 23900.0 0.64 175288.0 28939.011183049 0.650095912335409 1.0387 0.9946 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 H24 mock treatment 158501.0 1240.0 0.03 135716.0 7460.0 0.21 156602.0 10253.011183049 0.243916396574268 0.2802 0.8656 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I01 compound treatment 103073.0 -54200.0 -1.62 87987.0 -40300.0 -1.38 111408.0 -34940.988816951 -0.971011573266556 -2.2927 -0.98 3087054 TimTec1_007217 CCN(CC)C(=O)c1sc2nc(cc(c2c1N)C(F)(F)F)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I02 compound treatment 156456.0 -805.0 -0.02 142853.0 14600.0 0.4 152788.0 6439.01118304901 0.155054802148437 0.3098 0.7188 3212771 TimTec1_007218 COc1cccc2cc(C(=O)Nc3ccccc3c4nnn(CC(=O)NC(C)(C)C)n4)c(=O)oc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I03 compound treatment 120082.0 -37200.0 -1.05 99880.0 -28400.0 -0.92 107144.0 -39204.988816951 -1.10721474402601 -1.7759 -0.9972 1785833 TimTec1_007219 CCCNC(=O)c1c(O)c2CCCCc2[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I04 compound treatment 242959.0 85700.0 1.7 176046.0 47800.0 1.18 239019.0 92670.011183049 1.75179629271716 2.6715 0.9862 1143730 TimTec1_007220 CC1(C)CC(CCO1)(C(CO)CNCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I05 compound treatment 140368.0 -16900.0 -0.44 117328.0 -10900.0 -0.33 139067.0 -7281.98881695099 -0.183439881267978 -0.5534 -0.9484 1623536 TimTec1_007221 OC1=C(COC1=O)C(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I06 compound treatment 166242.0 8980.0 0.22 155019.0 26800.0 0.71 163961.0 17612.011183049 0.409458031786894 0.7701 0.9113 1590931 TimTec1_007222 O=S(=O)(CC(CN1CCCCC1)N2CCCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I07 compound treatment 118879.0 -38400.0 -1.09 136241.0 7980.0 0.23 132209.0 -14139.988816951 -0.364627197560973 -0.7071 -0.6061 1668547 TimTec1_007223 Oc1ccc(cc1)c2cccc(n2)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I08 compound treatment 157460.0 199.0 0.0 147010.0 18800.0 0.51 152799.0 6450.01118304901 0.155314209773935 0.3862 0.7261 1147480 TimTec1_007224 Cc1c(C#N)c(NC(=O)c2cccs2)sc1C(=O)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I09 compound treatment 149561.0 -7700.0 -0.2 128977.0 719.0 0.02 150197.0 3848.01118304901 0.0934387131427732 -0.0476 -0.2175 1394770 TimTec1_007225 OCCCc1cn(c2ccccc2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I10 compound treatment 164879.0 7620.0 0.19 141533.0 13300.0 0.37 139790.0 -6558.98881695099 -0.164825653575871 0.224 0.5054 1050975 TimTec1_007226 Cc1ccc(cc1)c2nnc(o2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I11 compound treatment 155295.0 -1970.0 -0.05 145621.0 17400.0 0.47 147643.0 1294.01118304901 0.0316835331668792 0.2631 0.5516 1459697 TimTec1_007227 COc1cc(NC(=O)CCN2CCC(C)CC2)cc(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I12 compound treatment 291221.0 134000.0 2.38 226988.0 98700.0 2.1 284094.0 137745.011183049 2.34360963145136 3.9399 0.9985 1104871 TimTec1_007228 COC(=O)c1ccc2[n+]([O-])onc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I13 compound treatment 104600.0 -52700.0 -1.57 95087.0 -33200.0 -1.1 111103.0 -35245.988816951 -0.980608429845206 -2.1062 -0.979 1491293 TimTec1_007229 COc1ccc2CC(O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I14 compound treatment 154175.0 -3090.0 -0.08 159813.0 31600.0 0.82 151179.0 4830.01118304901 0.116912544114212 0.4958 0.5963 3087121 TimTec1_007230 CC(Oc1ccccc1)C(=O)Nc2nnc(s2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I15 compound treatment 150978.0 -6280.0 -0.16 181106.0 52800.0 1.28 159838.0 13489.011183049 0.31764829785692 0.8314 0.6249 1557638 TimTec1_007231 O=C(CCN1CCc2ccccc2C1)Nc3ccc4CCCc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I16 compound treatment 143462.0 -13800.0 -0.36 160912.0 32700.0 0.85 143243.0 -3105.98881695099 -0.0771584075993264 0.2359 0.256 1332636 TimTec1_007232 NC(=O)CC1Sc2ccccc2NC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I17 compound treatment 166385.0 9120.0 0.22 200406.0 72100.0 1.65 162389.0 16040.011183049 0.374729779803292 1.2981 0.7597 1711213 TimTec1_007233 CN(CCC(=O)Nc1ccc2OCOc2c1)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I18 compound treatment 149581.0 -7680.0 -0.2 133774.0 5520.0 0.16 156021.0 9672.01118304901 0.230518443141624 0.1104 0.3239 3212772 TimTec1_007234 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)/C=C/c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I19 compound treatment 153925.0 -3340.0 -0.08 138500.0 10200.0 0.29 151776.0 5427.01118304901 0.131110817662004 0.1925 0.5905 3087124 TimTec1_007235 CC1Oc2ccccc2OC1C(=O)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I20 compound treatment 169099.0 11800.0 0.29 149635.0 21400.0 0.57 164339.0 17990.011183049 0.417758614397329 0.7375 0.9635 1059391 TimTec1_007236 N1NC(=NN=C1c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I21 compound treatment 151612.0 -5650.0 -0.14 120869.0 -7390.0 -0.22 141922.0 -4426.98881695099 -0.110458459505847 -0.2739 -0.96 1417338 TimTec1_007237 CCCCN(C)C(=O)C1CCN(Cc2ccc(OCC)cc2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I22 compound treatment 147100.0 -10200.0 -0.26 130314.0 2060.0 0.06 135585.0 -10763.988816951 -0.274372985039029 -0.2752 -0.7174 1447122 TimTec1_007238 O=C(COC(=O)c1ccccc1c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I23 mock treatment 156513.0 -748.0 -0.02 135150.0 6890.0 0.2 148341.0 1992.01118304901 0.0486629997849012 0.1299 0.6435 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 I24 mock treatment 170987.0 13700.0 0.33 145893.0 17600.0 0.48 169415.0 23066.011183049 0.527383371527995 0.7715 0.9824 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J01 compound treatment 161684.0 4420.0 0.11 122687.0 -5570.0 -0.17 150916.0 4567.01118304901 0.110640345334461 0.0314 0.1385 3087127 TimTec1_007239 O=C(CCCc1ccccc1)Nc2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J02 compound treatment 138278.0 -19000.0 -0.5 113221.0 -15000.0 -0.46 122315.0 -24033.988816951 -0.641725201525555 -0.9278 -0.9899 1381726 TimTec1_007240 CC(C)CC(=O)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J03 compound treatment 262350.0 105000.0 1.99 221758.0 93500.0 2.02 243771.0 97422.011183049 1.82024778086071 3.3641 0.999 3087128 TimTec1_007241 O=C(Cc1ccccc1)N2CCN(CC2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J04 compound treatment 176036.0 18800.0 0.44 186933.0 58700.0 1.4 200136.0 53787.011183049 1.12532951625994 1.7128 0.9264 3212853 TimTec1_007242 COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C1c3ccsc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J05 compound treatment 182577.0 25300.0 0.59 166942.0 38700.0 0.98 178426.0 32077.011183049 0.713926663640295 1.3174 0.9774 3087130 TimTec1_007243 O=C(NCCC1=CCCCC1)c2ccc3snnc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J06 compound treatment 120812.0 -36400.0 -1.02 117582.0 -10700.0 -0.32 135458.0 -10890.988816951 -0.277730497191143 -0.9377 -0.8458 3212854 TimTec1_007244 Cc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J07 compound treatment 200897.0 43600.0 0.96 146799.0 18500.0 0.5 167059.0 20710.011183049 0.476923370375195 1.1208 0.9458 3212855 TimTec1_007245 O=C(CC1CC2CCC1C2)NCc3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J08 compound treatment 160633.0 3370.0 0.08 131477.0 3220.0 0.09 153316.0 6967.01118304901 0.167485780331394 0.1981 0.9496 3087132 TimTec1_007246 CCCC(C)C(=O)Nc1nnc(s1)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J09 compound treatment 159864.0 2600.0 0.06 147962.0 19700.0 0.53 159258.0 12909.011183049 0.304542985144373 0.5206 0.8437 1343394 TimTec1_007247 Cc1ccc(cc1)c2ccc(CCC(=O)O)[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J10 compound treatment 175049.0 17800.0 0.42 144040.0 15800.0 0.43 171321.0 24972.011183049 0.567682437432122 0.8205 0.9903 3087133 TimTec1_007248 CN(C)c1ccc(cc1)C(CC=C)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J11 compound treatment 160058.0 2800.0 0.07 132420.0 4160.0 0.12 154647.0 8298.01118304901 0.198636733690667 0.2233 0.9241 1169499 TimTec1_007249 CC(C)CNC(=O)c1ccc(Br)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J12 compound treatment 189333.0 32100.0 0.73 142318.0 14100.0 0.39 187101.0 40752.011183049 0.884426916729309 1.1553 0.9549 1620830 TimTec1_007250 NS(=O)(=O)c1cccc(c1)C(=O)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J13 compound treatment 143698.0 -13600.0 -0.35 147150.0 18900.0 0.51 134616.0 -11732.988816951 -0.300064471031519 -0.0813 -0.1177 1204293 TimTec1_007251 Nc1ncnc2[nH]c(SCc3nc4ccccc4n3Cc5ccccc5)nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J14 compound treatment 133416.0 -23800.0 -0.64 100445.0 -27800.0 -0.9 117437.0 -28911.988816951 -0.785731561916267 -1.3446 -0.9907 1737852 TimTec1_007252 OC(=O)c1ccc(cc1)N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J15 compound treatment 191990.0 34700.0 0.78 162866.0 34600.0 0.89 174524.0 28175.011183049 0.634375114579059 1.3324 0.9909 3212856 TimTec1_007253 CCCC(C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J16 compound treatment 142935.0 -14300.0 -0.37 140788.0 12500.0 0.35 140897.0 -5451.98881695099 -0.136499681320714 -0.094 -0.1779 1787669 TimTec1_007254 OC(COCC1CCC=CC1)CN(Cc2ccccc2)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J17 compound treatment 150022.0 -7240.0 -0.18 146286.0 18000.0 0.49 136902.0 -9446.98881695099 -0.239726250158291 0.0381 0.0661 1458427 TimTec1_007255 Oc1ccc(CN2CCCCC2)nc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J18 compound treatment 136357.0 -20900.0 -0.56 163647.0 35400.0 0.91 164921.0 18572.011183049 0.430501205062109 0.4509 0.3926 1535978 TimTec1_007256 Oc1ccc2ccccc2c1C(NC(=O)CCc3ccccc3)c4ccc5OCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J19 compound treatment 173532.0 16300.0 0.39 149976.0 21700.0 0.58 154646.0 8297.01118304901 0.198613428598682 0.6746 0.9275 1729058 TimTec1_007257 CCOC(=O)c1c[nH]c2c(cccc2c1=O)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J20 compound treatment 200561.0 43300.0 0.95 147276.0 19000.0 0.52 187963.0 41614.011183049 0.900908682190961 1.3688 0.9707 1266090 TimTec1_007258 O=C(N1CCN(CC1)c2ncnc3sc4CCCCc4c23)c5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J21 compound treatment 133039.0 -24200.0 -0.65 115700.0 -12600.0 -0.38 123505.0 -22843.988816951 -0.607359146648851 -0.9483 -0.9775 1722077 TimTec1_007259 OC(=O)C1CNC(S1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J22 compound treatment 255353.0 98100.0 1.89 195453.0 67200.0 1.56 234636.0 88287.011183049 1.68723321979554 2.9653 0.9969 1633478 TimTec1_007260 OC(=O)c1c(NC(=O)c2ccc(F)cc2)scc1c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J23 mock treatment 161625.0 4360.0 0.11 135456.0 7200.0 0.2 157832.0 11483.011183049 0.272118695499746 0.3366 0.9446 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 J24 mock treatment 276981.0 120000.0 2.19 151689.0 23400.0 0.63 288131.0 141782.011183049 2.39096942320735 3.0084 0.9103 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K01 compound treatment 145558.0 -11700.0 -0.3 124786.0 -3470.0 -0.1 135685.0 -10663.988816951 -0.271731323815131 -0.3906 -0.9313 3087134 TimTec1_007261 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)C(=O)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K02 compound treatment 153088.0 -4170.0 -0.11 116608.0 -11600.0 -0.35 143342.0 -3006.98881695099 -0.0746745502379092 -0.3081 -0.8185 3212857 TimTec1_007262 Cc1cnc(cn1)C(=O)Nc2ccccc2c3nnn(CC(=O)NC4CCCC4)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K03 compound treatment 131512.0 -25700.0 -0.7 129555.0 1300.0 0.04 156586.0 10237.011183049 0.243548092914621 -0.2403 -0.325 1132974 TimTec1_007263 CC1CCCN(C1)C(=O)C2CCN(CC3CCCCC3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K04 compound treatment 195282.0 38000.0 0.85 188384.0 60100.0 1.43 199274.0 52925.011183049 1.10993186706635 1.9554 0.9789 3212858 TimTec1_007264 COC(=O)C1C(C(=C(CC1(C)O)Nc2ccc(C)cc2)C(=O)OC)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K05 compound treatment 188503.0 31200.0 0.71 170803.0 42500.0 1.07 172080.0 25731.011183049 0.583601989936363 1.3634 0.968 1418415 TimTec1_007265 COc1ccc(cc1OC)C(C)N(C)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K06 compound treatment 143936.0 -13300.0 -0.35 158297.0 30000.0 0.78 163510.0 17161.011183049 0.399529103843037 0.4833 0.511 1367310 TimTec1_007266 OC(=O)C1CN(C(=O)C1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K07 compound treatment 174694.0 17400.0 0.41 132504.0 4250.0 0.12 174553.0 28204.011183049 0.634973149583395 0.675 0.88 1749464 TimTec1_007267 COC(=O)c1cccc(NC(=O)c2cnccn2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K08 compound treatment 174909.0 17600.0 0.42 160253.0 32000.0 0.83 176091.0 29742.011183049 0.666542645590716 1.1051 0.9665 1509871 TimTec1_007268 CCC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K09 compound treatment 239743.0 82500.0 1.65 193804.0 65500.0 1.53 212910.0 66561.011183049 1.34528453160647 2.6109 0.9966 1244693 TimTec1_007269 CCN1CCCC1CNC(=O)c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K10 compound treatment 126169.0 -31100.0 -0.86 138405.0 10100.0 0.28 124113.0 -22235.988816951 -0.589913565502495 -0.6717 -0.6227 1569404 TimTec1_007270 C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K11 compound treatment 236497.0 79200.0 1.59 187400.0 59100.0 1.41 216634.0 70285.011183049 1.40664414322234 2.5452 0.9982 1600050 TimTec1_007271 Brc1ccc(cc1)C(=O)COC(=O)CSc2cccc3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K12 compound treatment 180336.0 23100.0 0.54 158352.0 30100.0 0.79 176553.0 30204.011183049 0.675969809377226 1.1542 0.9886 1451391 TimTec1_007272 Oc1ccccc1C(CC(=O)NCc2ccccc2)NCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K13 compound treatment 189876.0 32600.0 0.74 128691.0 433.0 0.01 132069.0 -14279.988816951 -0.368415508961379 0.2219 0.2683 1622555 TimTec1_007273 COC(C(=O)NCc1ccc(C)cc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K14 compound treatment 146254.0 -11000.0 -0.28 144656.0 16400.0 0.45 136752.0 -9596.98881695099 -0.243656686098156 -0.0458 -0.0783 1244048 TimTec1_007274 OC(=O)C1(CCC(C1)Nc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K15 compound treatment 226490.0 69200.0 1.43 173513.0 45300.0 1.12 190392.0 44043.011183049 0.946920352487071 2.02 0.9858 1530042 TimTec1_007275 O=C(CCC1CCCC1)N2CCN(CC2)C(=O)COc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K16 compound treatment 166324.0 9060.0 0.22 203828.0 75600.0 1.71 143780.0 -2568.98881695099 -0.0637049059684159 1.0796 0.6245 1301695 TimTec1_007276 O=C(NCc1ccccc1)c2ccc(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K17 compound treatment 156800.0 -461.0 -0.01 127327.0 -931.0 -0.03 149138.0 2789.01118304901 0.0679566030362903 0.0169 0.2287 3087135 TimTec1_007277 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N3CCSCC3)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K18 compound treatment 165160.0 7900.0 0.19 122047.0 -6210.0 -0.18 157934.0 11585.011183049 0.274447621992848 0.163 0.4259 1164653 TimTec1_007278 Clc1ccc(NC(=O)CN(Cc2ccco2)C(=O)c3ccccc3)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K19 compound treatment 191221.0 34000.0 0.77 131114.0 2860.0 0.08 172461.0 26112.011183049 0.59156596332271 0.8322 0.8555 3087136 TimTec1_007279 CC(=O)Nc1nc(C)c(Cc2ccccc2)c(O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K20 compound treatment 190787.0 33500.0 0.76 155290.0 27000.0 0.71 178466.0 32117.011183049 0.714732724891931 1.2623 0.9996 3212859 TimTec1_007280 COc1cc2CCN(C3CC4(C=CC(=O)C=C4)c(c32)c1OC)C(=O)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K21 compound treatment 167905.0 10600.0 0.26 135416.0 7160.0 0.2 150459.0 4110.01118304901 0.0997161565381181 0.3229 0.9438 1585233 TimTec1_007281 COc1ccc(cc1)C2N(CC=C)C(=O)C(=C2C(=O)c3ccccc3)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K22 compound treatment 118660.0 -38600.0 -1.09 160950.0 32700.0 0.85 152280.0 5931.01118304901 0.143054932896422 -0.0596 -0.0429 3087182 TimTec1_007282 CC(C)CCNCC1OCc2ccccc2CO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K23 mock treatment 165855.0 8590.0 0.21 137836.0 9580.0 0.27 169129.0 22780.011183049 0.521296299163186 0.5765 0.9263 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 K24 mock treatment 168927.0 11700.0 0.28 126340.0 -1920.0 -0.06 171432.0 25083.011183049 0.570015122909971 0.459 0.7194 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L01 compound treatment 122546.0 -34700.0 -0.97 88846.0 -39400.0 -1.34 110113.0 -36235.988816951 -1.0119116841226 -1.9194 -0.9888 1537215 TimTec1_007283 S=c1n(CN2CCOCC2)nnn1C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L02 compound treatment 166778.0 9520.0 0.23 192122.0 63900.0 1.5 146784.0 435.011183049006 0.0106810961035108 1.0046 0.6625 1303821 TimTec1_007284 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(O)c(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L03 compound treatment 210039.0 52800.0 1.13 180285.0 52000.0 1.27 222591.0 76242.011183049 1.50235757577436 2.2532 0.9932 3087183 TimTec1_007285 COc1cccc(OC)c1C(=O)Nc2nnc(CC(C)(C)C)s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L04 compound treatment 173950.0 16700.0 0.4 202921.0 74700.0 1.7 172163.0 25814.011183049 0.585338472303801 1.5467 0.8412 3087184 TimTec1_007286 CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L05 compound treatment 259651.0 102000.0 1.95 185041.0 56800.0 1.36 227562.0 81213.011183049 1.5800196971795 2.8244 0.989 3087185 TimTec1_007287 O=C(N1CCCCC1)c2ccc3snnc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L06 compound treatment 170235.0 13000.0 0.31 129239.0 981.0 0.03 153770.0 7421.01118304901 0.178141022289081 0.299 0.8309 1320337 TimTec1_007288 Cc1ccc(NC(=O)CNc2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L07 compound treatment 186094.0 28800.0 0.66 138166.0 9910.0 0.28 159022.0 12673.011183049 0.299196845533455 0.7146 0.9198 3087186 TimTec1_007289 Cc1cccc2cc(C(N(Cc3ccco3)Cc4ccccc4)c5nnnn5C(C)(C)C)c(=O)[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L08 compound treatment 222248.0 65000.0 1.35 144671.0 16400.0 0.45 157367.0 11018.011183049 0.261482559220887 1.192 0.8218 1784505 TimTec1_007290 Cc1ccc(cc1)n2nc-3c(CCc4nonc43)[n+]2[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L09 compound treatment 187432.0 30200.0 0.69 134676.0 6420.0 0.18 161280.0 14931.011183049 0.350025911878746 0.7051 0.8878 1715611 TimTec1_007291 CC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L10 compound treatment 172829.0 15600.0 0.37 162279.0 34000.0 0.88 168145.0 21796.011183049 0.500272632204057 1.0089 0.9384 3212860 TimTec1_007292 FC(F)(F)C(=O)N(Cc1ccc2OCOc2c1)C(C(=O)NC3CCCCC3)c4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L11 compound treatment 169791.0 12500.0 0.3 144190.0 15900.0 0.44 159151.0 12802.011183049 0.302120079158009 0.6002 0.9836 1196884 TimTec1_007293 CCCn1c(=O)c(c(O)c2ccccc12)c3nc4ccccc4c(=O)[nH]3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L12 compound treatment 183579.0 26300.0 0.61 172487.0 44200.0 1.1 179071.0 32722.011183049 0.726901377701373 1.4071 0.9679 1066059 TimTec1_007294 CN1C(CC(=O)CC1c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L13 compound treatment 150501.0 -6760.0 -0.17 158524.0 30300.0 0.79 142629.0 -3719.98881695099 -0.0925998606989944 0.3029 0.3725 1212761 TimTec1_007295 CC1(C)OC(=O)N(c2ccccc2)C31Oc4cc5ccccc5cc4C=C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L14 compound treatment 166256.0 9000.0 0.22 136615.0 8360.0 0.24 153465.0 7116.01118304901 0.170986173727674 0.3606 0.9916 3087187 TimTec1_007296 CC(C)N(C(C)C)c1nnc(N)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L15 compound treatment 225865.0 68600.0 1.42 177512.0 49300.0 1.21 213729.0 67380.011183049 1.35888208398915 2.3002 0.9978 3212861 TimTec1_007297 CCN(CC)CCCNc1ncnc2sc3CCC(C)Cc3c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L16 compound treatment 164030.0 6770.0 0.17 151511.0 23300.0 0.62 141316.0 -5032.98881695099 -0.125832979871633 0.3814 0.5824 1625654 TimTec1_007298 C(CN1C2CCC1C=CC2)N3C4CCC3C=CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L17 compound treatment 173155.0 15900.0 0.38 115744.0 -12500.0 -0.38 150415.0 4066.01118304901 0.098662672059535 0.0553 0.1012 3212862 TimTec1_007299 FC(F)(F)C(=O)NCc1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L18 compound treatment 154775.0 -2490.0 -0.06 104159.0 -24100.0 -0.77 137889.0 -8459.98881695099 -0.213963567887202 -0.6036 -0.7538 3212863 TimTec1_007300 COC(=O)c1cc(no1)c2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L19 compound treatment 155484.0 -1780.0 -0.04 126314.0 -1940.0 -0.06 126586.0 -19762.988816951 -0.519729098679536 -0.3586 -0.6834 1270867 TimTec1_007301 CCCC(CCC)C(=O)NC1CCN(Cc2ccccc2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L20 compound treatment 166141.0 8880.0 0.22 134174.0 5920.0 0.17 131315.0 -15033.988816951 -0.388881601356027 -0.003 -0.0063 3212864 TimTec1_007302 OC(=O)CN1C(=O)CSc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L21 compound treatment 187427.0 30200.0 0.69 152088.0 23800.0 0.64 155541.0 9192.01118304901 0.219412317150519 0.8913 0.9259 1632361 TimTec1_007303 CC(=O)Nc1cccc(c1)C(=O)N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L22 compound treatment 157402.0 141.0 0.0 151793.0 23500.0 0.63 148812.0 2463.01118304901 0.0600769473287608 0.3993 0.6329 3087188 TimTec1_007304 Nc1nc2ccc(CC(=O)O)cc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L23 mock treatment 184444.0 27200.0 0.63 145581.0 17300.0 0.47 169404.0 23055.011183049 0.527149448009452 0.9386 0.9932 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 L24 mock treatment 157253.0 -7.62 0.0 140735.0 12500.0 0.35 159886.0 13537.011183049 0.318730747467272 0.3837 0.8156 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M01 compound treatment 83580.0 -73700.0 -2.38 65939.0 -62300.0 -2.37 88756.0 -57592.988816951 -1.74969300968863 -3.7506 -0.9909 3211168 TimTec1_007305 Brc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M02 compound treatment 114566.0 -42700.0 -1.23 100286.0 -28000.0 -0.91 122868.0 -23480.988816951 -0.625718552050105 -1.5927 -0.9663 3087189 TimTec1_007306 Clc1ccc2nc(nc(c3ccccc3)c2c1)n4nc5ccccc5n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M03 compound treatment 139696.0 -17600.0 -0.46 131411.0 3150.0 0.09 146381.0 32.0111830490059 7.87028914823614E-4 -0.2146 -0.455 1413726 TimTec1_007307 CC1CCN(CC1)C(=O)C2CCN(CC3CCCCC3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M04 compound treatment 179771.0 22500.0 0.53 148160.0 19900.0 0.54 174449.0 28100.011183049 0.632827994214972 0.9792 0.9964 3087190 TimTec1_007308 O=C(CCC1CCCC1)N2CCN(CC3CCC=CC3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M05 compound treatment 166931.0 9670.0 0.23 156531.0 28300.0 0.74 157030.0 10681.011183049 0.253754714204891 0.7104 0.8676 3211169 TimTec1_007309 Cc1cc2nn(nc2cc1NC(=O)c3cccs3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M06 compound treatment 149313.0 -7950.0 -0.2 126442.0 -1820.0 -0.05 145326.0 -1022.98881695099 -0.0252385998039436 -0.1625 -0.7684 1787986 TimTec1_007310 CC1(C)CC(CC(C)(C)N1)NC(=O)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M07 compound treatment 131560.0 -25700.0 -0.7 132346.0 4090.0 0.12 138868.0 -7480.98881695099 -0.18857923031727 -0.4431 -0.6068 1163680 TimTec1_007311 O=C1C(=C(C#N)c2nc3ccccc3[nH]2)C(=O)c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M08 compound treatment 155389.0 -1870.0 -0.05 132590.0 4330.0 0.12 143593.0 -2755.98881695099 -0.0683843977068843 0.0049 0.0326 1392143 TimTec1_007312 CC(C)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M09 compound treatment 170389.0 13100.0 0.31 148590.0 20300.0 0.55 168806.0 22457.011183049 0.514409057084666 0.7955 0.9757 1649591 TimTec1_007313 COc1ccccc1N2CCN(Cc3ccc(SC)cc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M10 compound treatment 154708.0 -2550.0 -0.06 162659.0 34400.0 0.89 148785.0 2436.01118304901 0.0594235889958392 0.5083 0.5715 1308504 TimTec1_007314 CN(C)C(=O)COc1ccc2c(C)cc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M11 compound treatment 162829.0 5570.0 0.14 142610.0 14400.0 0.4 157723.0 11374.011183049 0.269628287747373 0.4628 0.9299 1709084 TimTec1_007315 Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M12 compound treatment 169121.0 11900.0 0.29 172838.0 44600.0 1.11 170496.0 24147.011183049 0.550296040629661 1.1234 0.8836 3087191 TimTec1_007316 CN(C)CCCNc1ncnc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M13 compound treatment 163231.0 5970.0 0.15 120627.0 -7630.0 -0.23 166521.0 20172.011183049 0.465298904296945 0.2214 0.4113 3211170 TimTec1_007317 CN(Cc1c(C)nn(C)c1C)C(=O)c2cnn3C(CC(Nc23)c4ccccc4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M14 compound treatment 138654.0 -18600.0 -0.49 134846.0 6590.0 0.19 142244.0 -4104.98881695099 -0.102314411695211 -0.2355 -0.4391 1229927 TimTec1_007318 O=C(NC1CS(=O)(=O)CC1NCc2ccco2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M15 compound treatment 130310.0 -27000.0 -0.73 127594.0 -664.0 -0.02 136984.0 -9364.98881695099 -0.237579305453985 -0.5714 -0.7415 1657371 TimTec1_007319 COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M16 compound treatment 130023.0 -27200.0 -0.74 112662.0 -15600.0 -0.48 133781.0 -12567.988816951 -0.32234047910865 -0.8917 -0.9481 1600235 TimTec1_007320 COc1ccc(cc1)c2cc(c3ccco3)c(C#N)c(N)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M17 compound treatment 141628.0 -15600.0 -0.41 121904.0 -6350.0 -0.19 136760.0 -9588.98881695099 -0.243446961635448 -0.4861 -0.9484 3087192 TimTec1_007321 Cc1sc2ncnc(SCC(=O)c3ccccc3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M18 compound treatment 133917.0 -23300.0 -0.63 110755.0 -17500.0 -0.54 133247.0 -13101.988816951 -0.336653655140086 -0.8703 -0.9717 3211171 TimTec1_007322 Oc1ccccc1/C=N/c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M19 compound treatment 143838.0 -13400.0 -0.35 132366.0 4110.0 0.12 140501.0 -5847.98881695099 -0.146608397417698 -0.2184 -0.5509 1238816 TimTec1_007323 NC1=C(C(=O)CN1C2CCCCC2)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M20 compound treatment 161585.0 4320.0 0.11 138605.0 10300.0 0.29 151603.0 5254.01118304901 0.127002023216167 0.3017 0.9054 1918338 TimTec1_007324 CC1(C)CC(=O)C=C(C1)NCCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M21 compound treatment 143194.0 -14100.0 -0.37 123773.0 -4480.0 -0.13 132873.0 -13475.988816951 -0.346709652216799 -0.4883 -0.936 1143746 TimTec1_007325 CC(=O)Nc1cc(nn1Cc2ccc(Cl)cc2)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M22 compound treatment 108789.0 -48500.0 -1.42 109290.0 -19000.0 -0.59 113736.0 -32612.988816951 -0.898481033440317 -1.6812 -0.9432 3211172 TimTec1_007326 CC(=C)CC(Nc1ccc(C)cc1)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M23 mock treatment 152371.0 -4890.0 -0.12 131707.0 3450.0 0.1 156505.0 10156.011183049 0.241682983863706 0.1251 0.433 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 M24 mock treatment 163938.0 6680.0 0.16 154049.0 25800.0 0.68 172082.0 25733.011183049 0.583643843039359 0.8255 0.9041 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N01 compound treatment 134935.0 -22300.0 -0.6 129741.0 1480.0 0.04 127259.0 -19089.988816951 -0.500841342302663 -0.6095 -0.7805 1282781 TimTec1_007327 OC(COCc1ccc2OCOc2c1)CN3CCN(CC3)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N02 compound treatment 189831.0 32600.0 0.74 147026.0 18800.0 0.51 167684.0 21335.011183049 0.490379859373879 1.0038 0.9815 1422214 TimTec1_007328 OCCN1CCN(CC1)C(=O)CSc2nc3ccccc3c(=O)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N03 compound treatment 158977.0 1720.0 0.04 140066.0 11800.0 0.33 156156.0 9807.01118304901 0.23363595969431 0.349 0.8614 3211173 TimTec1_007329 CC(C)OC(=O)CCc1nc2ccccc2nc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N04 compound treatment 154421.0 -2840.0 -0.07 170503.0 42200.0 1.06 133475.0 -12873.988816951 -0.330535971680653 0.3797 0.3414 1325424 TimTec1_007330 NS(=O)(=O)c1ccc(cc1)N2CCCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N05 compound treatment 122131.0 -35100.0 -0.98 121356.0 -6900.0 -0.21 121283.0 -25065.988816951 -0.671767665627107 -1.0736 -0.8891 1492718 TimTec1_007331 CCn1c(N)nc2n(C)c(=O)[nH]c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N06 compound treatment 116505.0 -40800.0 -1.16 101189.0 -27100.0 -0.87 119358.0 -26990.988816951 -0.728409560037655 -1.5964 -0.9814 1327606 TimTec1_007332 Cc1oc(c(CO)c1C(=O)O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N07 compound treatment 172666.0 15400.0 0.37 138752.0 10500.0 0.29 178442.0 32093.011183049 0.714249110840753 0.7935 0.9282 3211174 TimTec1_007333 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(NC(=O)C(C)C)ccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N08 compound treatment 173796.0 16500.0 0.39 144883.0 16600.0 0.45 162790.0 16441.011183049 0.383620654779003 0.7105 0.9971 1130123 TimTec1_007334 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N09 compound treatment 175450.0 18200.0 0.43 179735.0 51500.0 1.25 154906.0 8557.01118304901 0.204667762326283 1.0905 0.8129 1553061 TimTec1_007335 C(N1CCOCC1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N10 compound treatment 242109.0 84800.0 1.68 215261.0 87000.0 1.91 192071.0 45722.011183049 0.978357942364056 2.6401 0.9677 1761372 TimTec1_007336 Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4C)c(=O)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N11 compound treatment 202270.0 45000.0 0.99 167448.0 39200.0 0.99 185645.0 39296.011183049 0.856402795419113 1.6378 0.9978 1409640 TimTec1_007337 OC(=O)C1(CCC(=O)C1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N12 compound treatment 363556.0 206000.0 3.18 169066.0 40800.0 1.03 395539.0 249190.011183049 3.40654840527517 4.3968 0.9212 3211175 TimTec1_007338 CC1(C)CC(CC(C)(C)N1)NCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N13 compound treatment 341768.0 185000.0 2.96 193397.0 65100.0 1.52 388505.0 242156.011183049 3.35171915303273 4.5247 0.9575 3211176 TimTec1_007339 COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N14 compound treatment 144069.0 -13200.0 -0.34 103990.0 -24300.0 -0.78 121609.0 -24739.988816951 -0.662253317726421 -1.0278 -0.9556 3087193 TimTec1_007340 COC(=O)CN1C(=O)COc2ccc(C)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N15 compound treatment 137802.0 -19500.0 -0.52 105478.0 -22800.0 -0.72 127604.0 -18744.988816951 -0.491193655849721 -0.999 -0.9841 1267449 TimTec1_007341 CC(C)Cc1ccc2c(N)c(sc2n1)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N16 compound treatment 148123.0 -9140.0 -0.23 106099.0 -22200.0 -0.7 132194.0 -14154.988816951 -0.365032912470624 -0.7512 -0.9107 3211177 TimTec1_007342 Cc1cc(Cl)ccc1OCCCC(=O)Nc2ccccc2C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N17 compound treatment 153022.0 -4240.0 -0.11 144358.0 16100.0 0.44 156301.0 9952.01118304901 0.236981436989989 0.3295 0.6438 1220509 TimTec1_007343 N(c1ccccc1)c2nc(Nc3ccccc3)nc(Oc4ccccc4)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N18 compound treatment 131137.0 -26100.0 -0.71 104898.0 -23400.0 -0.74 109730.0 -36618.988816951 -1.02408502542238 -1.4293 -0.9856 1849790 TimTec1_007344 O=C(COC(=O)c1ccco1)NC2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N19 compound treatment 191184.0 33900.0 0.77 146023.0 17800.0 0.48 181848.0 35499.011183049 0.782208096787142 1.1737 0.9801 3087194 TimTec1_007345 O=S1(=O)C=C(N2CCOCC2)c3ccccc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N20 compound treatment 144521.0 -12700.0 -0.33 105353.0 -22900.0 -0.73 129366.0 -16982.988816951 -0.442284085169489 -0.8662 -0.9485 1673885 TimTec1_007346 COCC(C)NCc1cccc(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N21 compound treatment 182252.0 25000.0 0.58 142341.0 14100.0 0.39 162787.0 16438.011183049 0.383554221378877 0.7801 0.9801 3211178 TimTec1_007347 O=C(CCCc1c[nH]c2ccccc12)N3CCCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N22 compound treatment 196271.0 39000.0 0.87 170962.0 42700.0 1.07 167043.0 20694.011183049 0.476578211352193 1.3949 0.9563 1139076 TimTec1_007348 CC1CC(c2ccccc2)n3ncnc3N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N23 mock treatment 168374.0 11100.0 0.27 141916.0 13700.0 0.38 158815.0 12466.011183049 0.294501133335303 0.5426 0.9892 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 N24 mock treatment 281243.0 124000.0 2.25 154189.0 25900.0 0.69 300115.0 153766.011183049 2.52682371779701 3.1549 0.9136 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O01 compound treatment 125087.0 -32200.0 -0.89 131096.0 2840.0 0.08 123004.0 -23344.988816951 -0.621791754791764 -0.826 -0.7584 1243484 TimTec1_007349 CC(C)C(=O)NC(c1ccc2cccnc2c1O)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O02 compound treatment 171837.0 14600.0 0.35 124384.0 -3870.0 -0.11 150824.0 4475.01118304901 0.108443755168841 0.1977 0.5175 1718539 TimTec1_007350 O=C(CC1CCCCC1)Nc2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O03 compound treatment 146228.0 -11000.0 -0.28 104160.0 -24100.0 -0.77 137393.0 -8955.98881695099 -0.226888601542545 -0.7394 -0.869 3211179 TimTec1_007351 COc1ccc(cc1)c2cc(n3ncc(C(=O)NC(C)(C)C)c3n2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O04 compound treatment 366714.0 209000.0 3.21 299330.0 171000.0 3.05 328531.0 182182.011183049 2.82322551104842 5.2447 0.9986 1737590 TimTec1_007352 COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O05 compound treatment 163429.0 6170.0 0.15 121882.0 -6380.0 -0.19 136347.0 -10001.988816951 -0.254288918960834 -0.1691 -0.4813 3087195 TimTec1_007353 CC(NC(=O)C1C2CC(C)(NC1=O)Oc3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O06 compound treatment 180021.0 22800.0 0.53 152159.0 23900.0 0.64 165334.0 18985.011183049 0.439516041882018 0.928 0.9889 1548745 TimTec1_007354 CC(OC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O07 compound treatment 259138.0 102000.0 1.94 145961.0 17700.0 0.48 240106.0 93757.011183049 1.76759429496937 2.4208 0.9064 3087196 TimTec1_007355 CC(Sc1nc(C)cc(C)n1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O08 compound treatment 166183.0 8920.0 0.22 136783.0 8530.0 0.24 152848.0 6499.01118304901 0.156469530752215 0.3539 0.9855 3211180 TimTec1_007356 Cc1cc(=O)oc2[nH]nc(c3ccccc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O09 compound treatment 193088.0 35800.0 0.81 175425.0 47200.0 1.16 173157.0 26808.011183049 0.60606753896112 1.4877 0.9656 1303989 TimTec1_007357 C(OC(CN1CCCC1)CN2CCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O10 compound treatment 154382.0 -2880.0 -0.07 227018.0 98800.0 2.1 131948.0 -14400.988816951 -0.37169265263954 0.956 0.448 1593421 TimTec1_007358 NC(=O)c1ccc2[nH]c3CCCCc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O11 compound treatment 147072.0 -10200.0 -0.26 153951.0 25700.0 0.68 142877.0 -3471.98881695099 -0.086355337976222 0.1916 0.2609 3211181 TimTec1_007359 Nc1nc(NC(=O)c2ccco2)nn1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O12 compound treatment 207332.0 50100.0 1.08 262756.0 134000.0 2.61 197330.0 50981.011183049 1.0749377532736 2.7538 0.9106 1296021 TimTec1_007360 COc1ccc(cc1)C(=O)N2CCN(CC2)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O13 compound treatment 192780.0 35500.0 0.8 132877.0 4620.0 0.13 128282.0 -18066.988816951 -0.472302043252011 0.2651 0.2826 1153011 TimTec1_007361 CC1CCN(CC1)C(=O)CCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O14 compound treatment 176674.0 19400.0 0.46 136646.0 8390.0 0.24 149461.0 3112.01118304901 0.075747314652352 0.444 0.8537 1079167 TimTec1_007362 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccccc4Cl)C(=O)CC(C)(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O15 compound treatment 131379.0 -25900.0 -0.7 119585.0 -8670.0 -0.26 123821.0 -22527.988816951 -0.598282561719462 -0.9004 -0.9402 1388332 TimTec1_007363 CNC(=O)c1c(O)c2ccccc2[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O16 compound treatment 200074.0 42800.0 0.95 170714.0 42500.0 1.06 176913.0 30564.011183049 0.683297846266553 1.5545 0.9846 3211244 TimTec1_007364 O/N=C/c1c(OCc2ccccc2)ccc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O17 compound treatment 140238.0 -17000.0 -0.45 101151.0 -27100.0 -0.88 127526.0 -18822.988816951 -0.493372818776884 -1.0492 -0.9533 1449392 TimTec1_007365 CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O18 compound treatment 171940.0 14700.0 0.35 131779.0 3520.0 0.1 150292.0 3943.01118304901 0.0957161142157568 0.3159 0.8377 1229289 TimTec1_007366 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O19 compound treatment 174688.0 17400.0 0.41 137188.0 8930.0 0.25 152107.0 5758.01118304901 0.138959426410245 0.4634 0.9219 1499628 TimTec1_007367 OC(CNc1nc2ccccc2s1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O20 compound treatment 207790.0 50500.0 1.09 140495.0 12200.0 0.34 175112.0 28763.011183049 0.646480683423188 1.2003 0.9132 1146614 TimTec1_007368 O=C(CC1CCCCC1)Nc2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O21 compound treatment 159143.0 1880.0 0.05 117478.0 -10800.0 -0.33 150344.0 3995.01118304901 0.0969620993375016 -0.1053 -0.3067 1429365 TimTec1_007369 CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O22 compound treatment 146649.0 -10600.0 -0.27 171075.0 42800.0 1.07 139752.0 -6596.98881695099 -0.165801741611742 0.3653 0.3265 1134013 TimTec1_007370 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4cccc(F)c4)C(=O)CC(C)(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O23 mock treatment 174402.0 17100.0 0.41 138196.0 9940.0 0.28 166876.0 20527.011183049 0.472973603778371 0.6683 0.9787 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 O24 mock treatment 164110.0 6850.0 0.17 129450.0 1190.0 0.03 170256.0 23907.011183049 0.54522194415697 0.4313 0.7548 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P01 compound treatment 127118.0 -30100.0 -0.83 103591.0 -24700.0 -0.79 149660.0 3311.01118304901 0.0805390455154355 -0.8874 -0.7737 1386295 TimTec1_007371 CC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P02 compound treatment 153872.0 -3390.0 -0.09 120642.0 -7620.0 -0.23 150446.0 4097.01118304901 0.0994049309363174 -0.1233 -0.4695 3087246 TimTec1_007372 O=C(CSc1ncnc2sc3CCCCc3c12)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P03 compound treatment 151692.0 -5570.0 -0.14 130215.0 1960.0 0.06 159289.0 12940.011183049 0.305244645293843 0.1272 0.373 3087247 TimTec1_007373 Oc1cc(nn1c2nc3ccccc3s2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P04 compound treatment 163134.0 5870.0 0.14 152353.0 24100.0 0.64 147920.0 1571.01118304901 0.0384310533406129 0.4758 0.7222 1158378 TimTec1_007374 O=C(C(c1ccccc1)c2ccccc2)N3CCc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P05 compound treatment 199660.0 42400.0 0.94 174791.0 46500.0 1.15 171984.0 25635.011183049 0.581592450957118 1.5415 0.9669 1653550 TimTec1_007375 O=C(Cc1cccs1)Nc2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P06 compound treatment 138893.0 -18400.0 -0.49 101078.0 -27200.0 -0.88 113659.0 -32689.988816951 -0.900859862353818 -1.3077 -0.9695 3211245 TimTec1_007376 CCOC(=O)COc1nc(cc(n1)C(F)(F)F)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P07 compound treatment 159167.0 1910.0 0.05 208846.0 80600.0 1.8 141193.0 -5155.98881695099 -0.128961155994153 0.9929 0.5496 1544065 TimTec1_007377 COc1cc2CN(C)CC3(CCC(O)CC3)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P08 compound treatment 218573.0 61300.0 1.29 150081.0 21800.0 0.59 182092.0 35743.011183049 0.787025028331799 1.5371 0.9486 3211246 TimTec1_007378 Cc1nc(N)nc(C)c1Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P09 compound treatment 168149.0 10900.0 0.26 121703.0 -6550.0 -0.2 144675.0 -1673.98881695099 -0.0413884042004175 0.0153 0.0463 3087248 TimTec1_007379 COC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P10 compound treatment 186540.0 29300.0 0.67 176391.0 48100.0 1.19 179667.0 33318.011183049 0.738846935865077 1.4979 0.9669 3211247 TimTec1_007380 COC(=O)c1ccc(CN2CCN(Cc3ccc(o3)C(=O)OC)CC2)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P11 compound treatment 196429.0 39200.0 0.87 143373.0 15100.0 0.42 186007.0 39658.011183049 0.863392148019324 1.2423 0.9584 1443632 TimTec1_007381 Fc1ccc(OCC(=O)Nc2ccc(cc2)n3cnnn3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P12 compound treatment 135125.0 -22100.0 -0.59 102914.0 -25300.0 -0.81 127991.0 -18357.988816951 -0.480399348416338 -1.0887 -0.9767 1599989 TimTec1_007382 COc1cc(cc(OC)c1OC)c2cc(C#N)on2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P13 compound treatment 156158.0 -1100.0 -0.03 131935.0 3680.0 0.11 141688.0 -4660.98881695099 -0.116387785173966 -0.0223 -0.1402 1535300 TimTec1_007383 CC1(O)N(CCc2cccc3ccccc23)C(=O)c4ccccc41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P14 compound treatment 182663.0 25400.0 0.59 209566.0 81300.0 1.81 175207.0 28858.011183049 0.648432554048137 1.7612 0.8744 1782858 TimTec1_007384 CCC(C)(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P15 compound treatment 158830.0 1570.0 0.04 133898.0 5640.0 0.16 139391.0 -6957.98881695099 -0.17508703156525 0.014 0.0581 1583688 TimTec1_007385 OC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P16 compound treatment 144914.0 -12300.0 -0.32 119938.0 -8320.0 -0.25 135467.0 -10881.988816951 -0.277492467317751 -0.4889 -0.9947 1183239 TimTec1_007386 CC(C)c1nc2ccccc2n1CC(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P17 compound treatment 167650.0 10400.0 0.25 126492.0 -1770.0 -0.05 145053.0 -1295.98881695099 -0.032002661566006 0.0968 0.3744 3211371 TimTec1_007387 O=C(CC1CC2CCC1C2)N(C(C(=O)NC3CCCCC3)c4cccs4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P18 compound treatment 167711.0 10500.0 0.25 129639.0 1380.0 0.04 139161.0 -7187.98881695099 -0.181014645736196 0.0644 0.2054 1248349 TimTec1_007388 OC(=O)C1CCCN1C(=O)c2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P19 compound treatment 157637.0 376.0 0.01 113413.0 -14800.0 -0.46 124594.0 -21754.988816951 -0.576165670106812 -0.5907 -0.8036 1705108 TimTec1_007389 CC(C)Oc1ccc(cc1)C(CC(=O)N)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P20 compound treatment 172937.0 15700.0 0.37 128890.0 632.0 0.02 147436.0 1087.01118304901 0.0266331907629498 0.2414 0.6445 1182227 TimTec1_007390 Clc1cccc(NCCC(=O)c2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P21 compound treatment 180523.0 23300.0 0.54 133541.0 5280.0 0.15 149980.0 3631.01118304901 0.0882313970499626 0.4506 0.7916 3211372 TimTec1_007391 CC1=CCC(C(C1)C(=O)NC2CCCCC2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P22 compound treatment 174165.0 16900.0 0.4 251815.0 124000.0 2.46 170094.0 23745.011183049 0.541792776473211 1.9668 0.77 1251182 TimTec1_007392 COCC(C)NCc1cccc(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P23 mock treatment 176401.0 19100.0 0.45 144212.0 16000.0 0.44 179221.0 32872.011183049 0.729911733370167 0.9342 0.9701 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2083 P24 mock treatment 167560.0 10300.0 0.25 141759.0 13500.0 0.37 160498.0 14149.011183049 0.332503580286241 0.5512 0.9871 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A01 compound treatment 124951.0 -32300.0 -0.89 98426.0 -29800.0 -0.98 131874.0 -14474.988816951 -0.373698210449102 -1.2953 -0.9419 3211373 TimTec1_007393 CC(C)C(=O)N1CCN(CC1)c2ccccc2N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A02 compound treatment 155981.0 -1280.0 -0.03 133901.0 5640.0 0.16 145627.0 -721.988816950994 -0.0177948675652053 0.0638 0.388 1229675 TimTec1_007394 COc1ccccc1CC(=O)Nc2nncs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A03 compound treatment 148056.0 -9200.0 -0.24 128374.0 116.0 0.0 140249.0 -6099.98881695099 -0.15305520188792 -0.2228 -0.7915 3087249 TimTec1_007395 COc1cc2[nH]c(NC(=O)c3ccc(Cl)cc3)nc(=O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A04 compound treatment 151186.0 -6070.0 -0.15 136071.0 7810.0 0.22 154721.0 8372.01118304901 0.200360898966282 0.1538 0.4584 1648941 TimTec1_007396 CC(=O)Nc1ccccc1C(=O)N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A05 compound treatment 163416.0 6160.0 0.15 149258.0 21000.0 0.57 154164.0 7815.01118304901 0.187363079841011 0.5215 0.849 3087250 TimTec1_007397 CN1CCC(CC1)OC(=O)c2cc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A06 compound treatment 141548.0 -15700.0 -0.41 126726.0 -1530.0 -0.04 143066.0 -3282.98881695099 -0.0816033125377089 -0.3106 -0.7359 3211374 TimTec1_007398 CCOc1ccc(cc1)C(=O)OCC(=O)N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A07 compound treatment 165254.0 7990.0 0.19 150599.0 22300.0 0.6 156762.0 10413.011183049 0.247597385627196 0.6009 0.8884 1229195 TimTec1_007399 OC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A08 compound treatment 146716.0 -10500.0 -0.27 135372.0 7110.0 0.2 148221.0 1872.01118304901 0.0457493900362374 -0.0144 -0.0421 3087251 TimTec1_007400 CCc1ccc(OCC(=O)N2CCc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A09 compound treatment 146839.0 -10400.0 -0.27 111916.0 -16300.0 -0.51 133291.0 -13057.988816951 -0.335472300963134 -0.6404 -0.9655 3211375 TimTec1_007401 CCNc1oc(COc2ccc(OC)cc2)nc1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A10 compound treatment 167502.0 10200.0 0.25 132938.0 4680.0 0.13 137402.0 -8946.98881695099 -0.226653687340685 0.0892 0.247 3087252 TimTec1_007402 COCc1[nH]nc2OC(=C(C#N)C3(C(=O)Nc4ccccc43)c12)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A11 compound treatment 154805.0 -2460.0 -0.06 137872.0 9610.0 0.27 146082.0 -266.988816950994 -0.00657064663459935 0.1161 0.42 3211376 TimTec1_007403 C=CCOc1ccccc1CNc2nc[nH]n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A12 compound treatment 152553.0 -4710.0 -0.12 108969.0 -19300.0 -0.6 131442.0 -14906.988816951 -0.385426892876914 -0.6398 -0.8813 3211377 TimTec1_007404 CN(C)c1oc(nc1C#N)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A13 compound treatment 116004.0 -41300.0 -1.18 82510.0 -45700.0 -1.6 119180.0 -27168.988816951 -0.733687249904968 -2.0305 -0.9569 3087253 TimTec1_007405 COc1cc(OC)cc(OCC(O)Cn2ccnc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A14 compound treatment 144673.0 -12600.0 -0.33 133012.0 4750.0 0.14 145919.0 -429.988816950994 -0.0105877741472926 -0.1164 -0.329 3211378 TimTec1_007406 CC(Oc1ccccc1F)C(=O)NCc2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A15 compound treatment 128878.0 -28400.0 -0.78 117031.0 -11200.0 -0.34 126847.0 -19501.988816951 -0.512393461669117 -0.9399 -0.9497 3551464 TimTec1_007407 OC12CCCCC2C(NCC1)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A16 compound treatment 158854.0 1590.0 0.04 141385.0 13100.0 0.36 151109.0 4760.01118304901 0.115244176128376 0.2991 0.7807 1438511 TimTec1_007408 COc1cc(cc(OC)c1OC)C(=O)N2CCN(CC2)C(=O)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A17 compound treatment 151869.0 -5390.0 -0.14 137214.0 8960.0 0.25 148188.0 1839.01118304901 0.0449477479998102 0.0922 0.3183 3211379 TimTec1_007409 CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A18 compound treatment 146152.0 -11100.0 -0.29 143011.0 14800.0 0.41 159571.0 13222.011183049 0.311621240617203 0.2486 0.4239 3211380 TimTec1_007410 COc1cccc(NC(=O)Cn2c(nc3ccccc23)c4cncs4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A19 compound treatment 158455.0 1190.0 0.03 149195.0 20900.0 0.56 161240.0 14891.011183049 0.349131696903022 0.5441 0.8199 3087254 TimTec1_007411 COC(=O)c1cn(CC(=O)NCc2ccc3OCOc3c2)c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A20 compound treatment 168558.0 11300.0 0.27 157137.0 28900.0 0.76 158392.0 12043.011183049 0.28488656533221 0.7587 0.8891 3211381 TimTec1_007412 Cc1ccccc1C(=O)Nc2c(C)nc(O)nc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A21 compound treatment 209004.0 51700.0 1.12 145160.0 16900.0 0.46 203146.0 56797.011183049 1.17853089860005 1.5909 0.943 3087255 TimTec1_007413 Cc1sc2ncnc(N3CCN(CCO)CC3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A22 compound treatment 141458.0 -15800.0 -0.41 116202.0 -12100.0 -0.37 139519.0 -6829.98881695099 -0.171792159356758 -0.5499 -0.9496 1416150 TimTec1_007414 COc1cc(cc(OC)c1OC)C(=O)Oc2ccc(Cl)c3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A23 mock treatment 159943.0 2680.0 0.07 139546.0 11300.0 0.31 148703.0 2354.01118304901 0.0574386122843334 0.253 0.7751 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 A24 mock treatment 150201.0 -7060.0 -0.18 119161.0 -9100.0 -0.27 139767.0 -6581.98881695099 -0.165416413913441 -0.3572 -0.9742 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B01 compound treatment 121804.0 -35500.0 -0.99 95319.0 -32900.0 -1.09 117375.0 -28973.988816951 -0.78759509666809 -1.6577 -0.9914 1286008 TimTec1_007415 Cc1nc(C)c(s1)c2csc(Nc3cccc(C)c3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B02 compound treatment 153577.0 -3680.0 -0.09 134238.0 5980.0 0.17 131398.0 -14950.988816951 -0.386623454856564 -0.1788 -0.4136 3211382 TimTec1_007416 Clc1ccc(cc1)C2SC(=O)NC3=C2C(=O)c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B03 compound treatment 120066.0 -37200.0 -1.05 132306.0 4050.0 0.12 112063.0 -34285.988816951 -0.950476299441052 -1.0866 -0.7657 1624823 TimTec1_007417 CN1CCN(Cc2ccc(O)c3ncccc23)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B04 compound treatment 164851.0 7590.0 0.19 125588.0 -2670.0 -0.08 139446.0 -6902.98881695099 -0.173670918323346 -0.0386 -0.1454 1292705 TimTec1_007418 COc1ccc(CC(=O)Nc2cc(C)on2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B05 compound treatment 123357.0 -33900.0 -0.94 97451.0 -30800.0 -1.01 112065.0 -34283.988816951 -0.95041375113543 -1.6775 -0.9995 3087256 TimTec1_007419 Cc1occc1C(=O)Nc2ccc(OCc3ccccc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B06 compound treatment 156751.0 -510.0 -0.01 147705.0 19400.0 0.53 136072.0 -10276.988816951 -0.261525070861948 0.1455 0.2475 1651373 TimTec1_007420 COc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B07 compound treatment 142961.0 -14300.0 -0.37 107110.0 -21100.0 -0.67 135218.0 -11130.988816951 -0.284083366281788 -0.7643 -0.9377 3211383 TimTec1_007421 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B08 compound treatment 155682.0 -1580.0 -0.04 122255.0 -6000.0 -0.18 137798.0 -8550.98881695099 -0.216331641835534 -0.2506 -0.8854 3087257 TimTec1_007422 CCC(=O)Nc1nc2ccc(C)cc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B09 compound treatment 166934.0 9670.0 0.23 135669.0 7410.0 0.21 161234.0 14885.011183049 0.348997545472009 0.4577 0.9745 3211384 TimTec1_007423 CCOc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B10 compound treatment 160381.0 3120.0 0.08 118041.0 -10200.0 -0.31 137152.0 -9196.98881695099 -0.233184420786297 -0.2681 -0.6802 3087258 TimTec1_007424 CN(C1CCCCC1)c2c[nH]c(=O)[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B11 compound treatment 148848.0 -8410.0 -0.22 123155.0 -5100.0 -0.15 143871.0 -2477.98881695099 -0.0614298157441012 -0.247 -0.9144 3211385 TimTec1_007425 O=C(Cc1ccccc1)NCCN2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B12 compound treatment 161796.0 4540.0 0.11 130771.0 2510.0 0.07 171369.0 25020.011183049 0.568691357143 0.4345 0.7439 1417865 TimTec1_007426 CC(C)C(=O)Nc1scc(c1C(=O)O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B13 compound treatment 138236.0 -19000.0 -0.5 116007.0 -12300.0 -0.37 139114.0 -7234.98881695099 -0.182227071442808 -0.6113 -0.9366 1861875 TimTec1_007427 O=C(Nc1ccccc1N2CCCC2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B14 compound treatment 141390.0 -15900.0 -0.42 109012.0 -19200.0 -0.6 119672.0 -26676.988816951 -0.719116150879594 -1.003 -0.9776 3087259 TimTec1_007428 C=CCn1c(nc2ccccc12)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B15 compound treatment 136651.0 -20600.0 -0.55 119547.0 -8710.0 -0.26 125736.0 -20612.988816951 -0.543713316192955 -0.7816 -0.9585 3211460 TimTec1_007429 CC(C)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B16 compound treatment 130769.0 -26500.0 -0.72 96387.0 -31900.0 -1.05 115663.0 -30685.988816951 -0.83939033291684 -1.5067 -0.9878 3211461 TimTec1_007430 C(Oc1cccc2ccccc12)c3nc(no3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B17 compound treatment 158518.0 1260.0 0.03 117272.0 -11000.0 -0.33 125619.0 -20729.988816951 -0.547026011756532 -0.4898 -0.7642 3087260 TimTec1_007431 CCN(C(=O)Cn1cc(C(=O)C2CC2)c3ccccc13)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B18 compound treatment 132245.0 -25000.0 -0.68 132740.0 4480.0 0.13 128537.0 -17811.988816951 -0.465220071061786 -0.5849 -0.7044 1228419 TimTec1_007432 COc1ccccc1Nc2nc(c3ccccc3)c4cc(Cl)ccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B19 compound treatment 151389.0 -5870.0 -0.15 113310.0 -14900.0 -0.46 137606.0 -8742.98881695099 -0.221332809678445 -0.4793 -0.9017 1437567 TimTec1_007433 CC(C)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B20 compound treatment 166870.0 9610.0 0.23 135150.0 6890.0 0.2 143719.0 -2629.98881695099 -0.0652307341734926 0.2094 0.674 3211462 TimTec1_007434 CC1=C(C)CC(C(C1)C(=O)O)C(=O)Nc2cccc(C)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B21 compound treatment 184661.0 27400.0 0.63 158701.0 30400.0 0.79 178282.0 31933.011183049 0.711023276083235 1.2329 0.9957 3211463 TimTec1_007435 Cc1nc(NC2=NCCC(=O)N2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B22 compound treatment 157040.0 -221.0 -0.01 137440.0 9180.0 0.26 147828.0 1479.01118304901 0.0361913521481082 0.1665 0.6397 1158692 TimTec1_007436 CC(C)NC(=O)c1ccc2ccccc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B23 mock treatment 159287.0 2030.0 0.05 125883.0 -2370.0 -0.07 148221.0 1872.01118304901 0.0457493900362374 0.0153 0.157 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 B24 mock treatment 156362.0 -899.0 -0.02 108582.0 -19700.0 -0.62 154732.0 8383.01118304901 0.200617124494252 -0.2532 -0.3902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C01 compound treatment 165902.0 8640.0 0.21 139574.0 11300.0 0.32 150296.0 3947.01118304901 0.0958119740975935 0.3585 0.9178 3211464 TimTec1_007437 COc1ccc(cc1)c2nc(O)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C02 compound treatment 136522.0 -20700.0 -0.55 95487.0 -32800.0 -1.08 118179.0 -28169.988816951 -0.763494940100374 -1.3861 -0.9645 1154391 TimTec1_007438 CCOc1ccccc1C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C03 compound treatment 154630.0 -2630.0 -0.07 140453.0 12200.0 0.34 155614.0 9265.01118304901 0.221103553965008 0.2849 0.6954 3211465 TimTec1_007439 Cc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C04 compound treatment 157005.0 -256.0 -0.01 157277.0 29000.0 0.76 167931.0 21582.011183049 0.495683771970291 0.7213 0.7949 3087261 TimTec1_007440 Cc1nc2ccccc2c(=O)n1c3nc4ccccc4n3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C05 compound treatment 190879.0 33600.0 0.76 154748.0 26500.0 0.7 160759.0 14410.011183049 0.338361315827509 1.0386 0.9549 3211466 TimTec1_007441 CN1CCC(CC1)OC(=O)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C06 compound treatment 165805.0 8540.0 0.21 153324.0 25100.0 0.67 154706.0 8357.01118304901 0.200011471614522 0.6195 0.8544 3211467 TimTec1_007442 COCc1nnc(NC(=O)Cc2ccccc2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C07 compound treatment 178147.0 20900.0 0.49 153997.0 25700.0 0.68 188282.0 41933.011183049 0.906987609127054 1.2 0.971 3211468 TimTec1_007443 OC(=O)C1CCCCC1C(=O)Nc2ccc(cc2)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C08 compound treatment 177757.0 20500.0 0.48 139441.0 11200.0 0.31 171191.0 24842.011183049 0.564948484999313 0.7839 0.9739 3087262 TimTec1_007444 Cc1cccc(C)c1OCC(=O)N2CCc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C09 compound treatment 169651.0 12400.0 0.3 141151.0 12900.0 0.36 175946.0 29597.011183049 0.663578592243644 0.7612 0.9395 1195541 TimTec1_007445 CCN(CC)CCCN1C(C(=C(O)C1=O)C(=O)c2cc(C)ccc2C)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C10 compound treatment 143343.0 -13900.0 -0.36 143533.0 15300.0 0.42 126166.0 -20182.988816951 -0.531562061068054 -0.2741 -0.3568 1658976 TimTec1_007446 OC(=O)C1CCCCC1C(=O)Nc2cccc(F)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C11 compound treatment 171017.0 13800.0 0.33 146768.0 18500.0 0.5 169975.0 23626.011183049 0.539271684275334 0.7916 0.9805 3211469 TimTec1_007447 COC(=O)c1cn(CC(=O)N2CCCCC2C)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C12 compound treatment 171138.0 13900.0 0.33 161628.0 33400.0 0.86 180125.0 33776.011183049 0.747998344773286 1.121 0.9434 1699768 TimTec1_007448 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2Cl)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C13 compound treatment 143290.0 -14000.0 -0.36 115817.0 -12400.0 -0.38 147316.0 967.011183049006 0.0237023273790637 -0.4152 -0.7895 3211470 TimTec1_007449 CCc1cccc2c(C#N)cn(CC(=O)NC3CCCC3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C14 compound treatment 161369.0 4110.0 0.1 126915.0 -1340.0 -0.04 132593.0 -13755.988816951 -0.354255217756773 -0.1687 -0.4554 3087263 TimTec1_007450 Cc1ccc(C)c(c1)C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C15 compound treatment 145790.0 -11500.0 -0.3 124297.0 -3960.0 -0.12 139870.0 -6478.98881695099 -0.162771546208228 -0.3325 -0.9294 3087311 TimTec1_007451 COc1ccccc1N2CCN(CC2)C(=O)CC(C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C16 compound treatment 172930.0 15700.0 0.37 129009.0 751.0 0.02 175649.0 29300.011183049 0.657499449245406 0.6075 0.8033 1347933 TimTec1_007452 Clc1cccc(CN2CCN(Cc3ccco3)CC2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C17 compound treatment 182294.0 25000.0 0.58 121101.0 -7160.0 -0.21 139765.0 -6583.98881695099 -0.165467788694686 0.1162 0.1816 3087312 TimTec1_007453 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C18 compound treatment 154456.0 -2800.0 -0.07 147245.0 19000.0 0.51 175872.0 29523.011183049 0.662064922912562 0.6386 0.7589 3087313 TimTec1_007454 Cc1ccccc1Cn2c(nc3ccccc23)c4cncs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C19 compound treatment 186183.0 28900.0 0.66 145031.0 16800.0 0.46 174657.0 28308.011183049 0.637116979534018 1.0152 0.9881 3087314 TimTec1_007455 Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O)c1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C20 compound treatment 180266.0 23000.0 0.54 137707.0 9450.0 0.26 160177.0 13828.011183049 0.325286154963999 0.6504 0.9552 3087315 TimTec1_007456 FC(F)(F)c1nc2cc3[nH]c(=O)[nH]c3cc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C21 compound treatment 202650.0 45400.0 1.0 151803.0 23500.0 0.63 186101.0 39752.011183049 0.86520469440751 1.4367 0.9837 3087316 TimTec1_007457 CCc1cc2c(NCC3CCCO3)nc(C)nc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C22 compound treatment 136242.0 -21000.0 -0.56 124646.0 -3610.0 -0.11 131373.0 -14975.988816951 -0.387303482492562 -0.6085 -0.8826 3087317 TimTec1_007458 Cc1ccc(C)c(OCCCN2CCNCC2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C23 mock treatment 163148.0 5890.0 0.14 137470.0 9210.0 0.26 152089.0 5740.01118304901 0.138533042945116 0.3125 0.9562 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 C24 mock treatment 170126.0 12900.0 0.31 142560.0 14300.0 0.39 164191.0 17842.011183049 0.414510951331927 0.6451 0.9925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D01 compound treatment 140397.0 -16900.0 -0.44 132143.0 3890.0 0.11 994433.0 848084.011183049 5.71823697907735 3.1095 0.5421 3211471 TimTec1_007459 COC(=O)C1=C(C)OC(=C(C#N)C1c2ccc(cc2)C(=O)OC)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D02 compound treatment 149371.0 -7890.0 -0.2 124270.0 -3990.0 -0.12 142639.0 -3709.98881695099 -0.0923478661537092 -0.2376 -0.9466 3087318 TimTec1_007460 Cc1ccnc(Nc2nc3ccccc3s2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D03 compound treatment 207508.0 50200.0 1.09 152341.0 24100.0 0.64 148952.0 2603.01118304901 0.0634628932516941 1.0348 0.8186 3211472 TimTec1_007461 Cc1cccn2cc(CNc3nc4ccccc4s3)nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D04 compound treatment 199015.0 41800.0 0.92 136014.0 7760.0 0.22 143675.0 -2673.98881695099 -0.0663317143637979 0.6216 0.6529 3211473 TimTec1_007462 OCc1nc2ccccc2n1C/C=C/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D05 compound treatment 170101.0 12800.0 0.31 138028.0 9770.0 0.27 162864.0 16515.011183049 0.385258955193836 0.5583 0.9897 3087319 TimTec1_007463 COC(=O)c1cn(C(=O)COc2ccccc2Cl)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D06 compound treatment 142224.0 -15000.0 -0.39 107719.0 -20500.0 -0.65 118454.0 -27894.988816951 -0.755284269241838 -1.036 -0.9693 3211474 TimTec1_007464 COC(=O)CNc1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D07 compound treatment 165909.0 8650.0 0.21 118585.0 -9670.0 -0.29 119976.0 -26372.988816951 -0.710138924759049 -0.4568 -0.5741 3087320 TimTec1_007465 Cc1cc(C)c(C)c(OCC(=O)NCC2CCCO2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D08 compound treatment 203033.0 45800.0 1.0 143296.0 15000.0 0.41 155672.0 9323.01118304901 0.222446718192279 0.9458 0.8545 1236869 TimTec1_007466 CC(C)N1CC(CC1=O)C(=O)Nc2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D09 compound treatment 175612.0 18400.0 0.43 137474.0 9220.0 0.26 153866.0 7517.01118304901 0.180390157997721 0.5037 0.9397 3087321 TimTec1_007467 C1Oc2ccc(cc2O1)c3nc(no3)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D10 compound treatment 159629.0 2370.0 0.06 146423.0 18200.0 0.49 147259.0 910.011183049006 0.0223093618107746 0.3318 0.6667 1259602 TimTec1_007468 CCCn1c(nc2ccccc12)C(=O)c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D11 compound treatment 221496.0 64200.0 1.34 186740.0 58500.0 1.39 215531.0 69182.011183049 1.38859483496455 2.3812 0.9998 3211475 TimTec1_007469 Cc1ccccc1OCC(=O)Nc2ncccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D12 compound treatment 182947.0 25700.0 0.59 165101.0 36800.0 0.94 172077.0 25728.011183049 0.583539209341396 1.2229 0.9735 1684343 TimTec1_007470 O=c1n(cnc2scc(c3cccs3)c12)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D13 compound treatment 132673.0 -24600.0 -0.66 103714.0 -24500.0 -0.78 142595.0 -3753.98881695099 -0.0934567675334479 -0.89 -0.8626 1861864 TimTec1_007471 CCC(=O)Nc1ccccc1N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D14 compound treatment 169104.0 11800.0 0.29 128918.0 660.0 0.02 146282.0 -66.9888169509941 -0.00164752607628273 0.1747 0.6113 3087322 TimTec1_007472 CC(C)C(=O)NCCc1nc2ccccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D15 compound treatment 175492.0 18200.0 0.43 163494.0 35200.0 0.9 157539.0 11190.011183049 0.265420416930354 0.924 0.8918 3211476 TimTec1_007473 COc1cc(ccc1OCC(=O)N)C2NC(=O)NC(=C2C(=O)NCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D16 compound treatment 168126.0 10900.0 0.26 130959.0 2700.0 0.08 146031.0 -317.988816950994 -0.00782707703735063 0.1918 0.7006 3087323 TimTec1_007474 Cc1cc(=O)[nH]c(n1)N2CCN(Cc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D17 compound treatment 197288.0 40000.0 0.89 154230.0 26000.0 0.69 170457.0 24108.011183049 0.549471999230082 1.228 0.9811 3211477 TimTec1_007475 COc1ccc(OCC(=O)Nc2ccccc2C(=O)N3CCOCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D18 compound treatment 131664.0 -25600.0 -0.69 114060.0 -14200.0 -0.44 114070.0 -32278.988816951 -0.888178279571035 -1.1641 -0.964 1603028 TimTec1_007476 Brc1ccc2nc(nc(c3ccccc3)c2c1)N4CCN(CC4)C(=O)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D19 compound treatment 159034.0 1770.0 0.04 108330.0 -19900.0 -0.63 126164.0 -20184.988816951 -0.531618492787099 -0.6425 -0.7818 1256546 TimTec1_007477 CCOC(=O)c1sc(NC=O)c(C(=O)OCC)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D20 compound treatment 184085.0 26800.0 0.62 250688.0 122000.0 2.45 141586.0 -4762.98881695099 -0.11897526209822 1.702 0.6732 1296988 TimTec1_007478 Clc1ccc(cc1Cl)C(=O)COC(=O)CCn2nnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D21 compound treatment 187957.0 30700.0 0.7 136913.0 8660.0 0.24 156772.0 10423.011183049 0.247827323909784 0.6879 0.88 3087324 TimTec1_007479 COCc1cc(O)nc(Nc2nc3ccccc3s2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D22 compound treatment 170314.0 13100.0 0.31 146678.0 18400.0 0.5 151568.0 5219.01118304901 0.12617020786126 0.5425 0.8988 3211478 TimTec1_007480 CC(C)C(=O)Nc1cnc2ccccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D23 mock treatment 196999.0 39700.0 0.88 154860.0 26600.0 0.7 195220.0 48871.011183049 1.03652761080534 1.5146 0.988 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 D24 mock treatment 156927.0 -334.0 -0.01 130825.0 2570.0 0.07 159079.0 12730.011183049 0.300488798257976 0.2113 0.6826 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E01 compound treatment 127415.0 -29800.0 -0.82 105704.0 -22600.0 -0.72 152705.0 6356.01118304901 0.153096864075389 -0.7976 -0.7262 3087325 TimTec1_007481 Cc1cc(C)nc(NC(=N)N2N=CCC2c3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E02 compound treatment 126102.0 -31200.0 -0.86 131045.0 2790.0 0.08 146036.0 -312.988816950994 -0.00770387898035689 -0.4543 -0.5264 3211479 TimTec1_007482 CCC(CC)c1nnc(NC(=O)c2c(OC)cccc2OC)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E03 compound treatment 148145.0 -9120.0 -0.23 131598.0 3340.0 0.1 142442.0 -3906.98881695099 -0.0973152478282485 -0.1359 -0.5019 3211480 TimTec1_007483 C(CN1CNC(=NC1)Nc2nc3ccccc3s2)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E04 compound treatment 139494.0 -17800.0 -0.47 125435.0 -2820.0 -0.08 148332.0 1983.01118304901 0.0484445580320374 -0.2904 -0.6071 1489932 TimTec1_007484 CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3)sc2C(C)(C)N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E05 compound treatment 146583.0 -10700.0 -0.28 127158.0 -1100.0 -0.03 149638.0 3289.01118304901 0.0800096102748605 -0.1313 -0.455 1191967 TimTec1_007485 CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E06 compound treatment 160343.0 3080.0 0.08 143623.0 15400.0 0.42 167510.0 21161.011183049 0.486638713969833 0.5685 0.8766 3087326 TimTec1_007486 COc1cccc(=O)c2c(C)n(C)c(C)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E07 compound treatment 147579.0 -9680.0 -0.25 128164.0 -93.7 0.0 148507.0 2158.01118304901 0.0526897421701916 -0.1148 -0.4514 3211481 TimTec1_007487 COc1ccc(cc1)C(=O)OCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E08 compound treatment 148960.0 -8300.0 -0.21 128034.0 -224.0 -0.01 146906.0 557.011183049006 0.0136711750079557 -0.1185 -0.5564 3087327 TimTec1_007488 CCC(CC)C(=O)N1CCN(CC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E09 compound treatment 181999.0 24700.0 0.57 141800.0 13500.0 0.37 165353.0 19004.011183049 0.439930218815979 0.8013 0.9842 3211554 TimTec1_007489 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(C2c3cccc(OCC=C)c3)c4nnc(C)s4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E10 compound treatment 143211.0 -14000.0 -0.37 143514.0 15300.0 0.42 134437.0 -11911.988816951 -0.304829058564164 -0.1455 -0.2294 3087328 TimTec1_007490 CCN(CC)Cc1cc(oc1C(=O)O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E11 compound treatment 160275.0 3010.0 0.07 140707.0 12400.0 0.35 154362.0 8013.01118304901 0.191988773646701 0.3532 0.8786 3211555 TimTec1_007491 Cc1ccc(OCCCn2c(=O)oc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E12 compound treatment 166694.0 9430.0 0.23 145550.0 17300.0 0.47 158645.0 12296.011183049 0.290640189947743 0.5721 0.9547 1870617 TimTec1_007492 Cc1nc(NC(=O)c2sc3ccccc3c2Cl)sc1C(=O)OCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E13 compound treatment 119571.0 -37700.0 -1.06 107543.0 -20700.0 -0.65 130416.0 -15932.988816951 -0.413424004984157 -1.2288 -0.9354 3087329 TimTec1_007493 COC(=O)c1cn(CCCOc2ccccc2OC)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E14 compound treatment 133751.0 -23500.0 -0.63 131624.0 3370.0 0.1 137915.0 -8433.98881695099 -0.213287243320229 -0.4323 -0.6415 1875124 TimTec1_007494 COc1ccc(CNC(=O)c2oc3ccccc3c2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E15 compound treatment 136929.0 -20300.0 -0.54 121371.0 -6890.0 -0.21 134197.0 -12151.988816951 -0.311226523332918 -0.6104 -0.9293 3087330 TimTec1_007495 CCOCC(=O)N1CCN(CC1)c2cccc(C)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E16 compound treatment 182260.0 25000.0 0.58 164869.0 36600.0 0.94 175214.0 28865.011183049 0.648576332598902 1.2489 0.9779 1718923 TimTec1_007496 C(N1CCN(CC1)C2CCCCCC2)c3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E17 compound treatment 136758.0 -20500.0 -0.55 115218.0 -13000.0 -0.4 132954.0 -13394.988816951 -0.344529547210501 -0.7437 -0.9809 1863832 TimTec1_007497 CC(C)(C)NCc1ccccc1OCc2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E18 compound treatment 138823.0 -18400.0 -0.49 113185.0 -15100.0 -0.46 135622.0 -10726.988816951 -0.27339536008939 -0.707 -0.9736 3211556 TimTec1_007498 S(C(c1ccccc1)c2ccccc2)c3nc[nH]n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E19 compound treatment 151596.0 -5660.0 -0.14 121044.0 -7210.0 -0.22 154431.0 8082.01118304901 0.193599386995299 -0.0955 -0.2954 3211557 TimTec1_007499 COC(=O)c1cn(CC(=O)NCc2ccco2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E20 compound treatment 143763.0 -13500.0 -0.35 131205.0 2950.0 0.08 137385.0 -8963.98881695099 -0.227097426207895 -0.285 -0.668 3087331 TimTec1_007500 C(NC(c1ccccc1)c2ccccc2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E21 compound treatment 143053.0 -14200.0 -0.37 118074.0 -10200.0 -0.31 132203.0 -14145.988816951 -0.364789478470071 -0.6019 -0.9966 3087332 TimTec1_007501 C1CCC(C1)Nc2ncnc3sc4CCCc4c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E22 compound treatment 141695.0 -15600.0 -0.41 121909.0 -6350.0 -0.19 127597.0 -18751.988816951 -0.491389172817396 -0.6281 -0.9433 1600198 TimTec1_007502 Clc1cc(NCc2ccc3OCOc3c2)ccc1N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E23 mock treatment 146565.0 -10700.0 -0.28 141101.0 12800.0 0.36 159825.0 13476.011183049 0.317355078542751 0.2294 0.4165 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 E24 mock treatment 152929.0 -4330.0 -0.11 134318.0 6060.0 0.17 159612.0 13263.011183049 0.312547397831564 0.2165 0.5803 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F01 compound treatment 112540.0 -44700.0 -1.29 102800.0 -25500.0 -0.82 136566.0 -9782.98881695099 -0.248535998613291 -1.3618 -0.8788 3211558 TimTec1_007503 CN(C)C(=O)C1=C(C)NC(=O)NC1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F02 compound treatment 165032.0 7770.0 0.19 128505.0 247.0 0.01 130957.0 -15391.988816951 -0.398636494783952 -0.1167 -0.2644 3087333 TimTec1_007504 Cc1cc(C)nc(NC2=NC(=O)CC(N2c3cccc(Cl)c3)C(=O)O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F03 compound treatment 157614.0 353.0 0.01 122648.0 -5610.0 -0.17 136492.0 -9856.98881695099 -0.250478948348709 -0.2356 -0.7831 1348377 TimTec1_007505 Cc1cc(C)c(C#N)c(SCC(O)COc2ccc(Cl)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F04 compound treatment 143798.0 -13500.0 -0.35 109484.0 -18800.0 -0.59 123388.0 -22960.988816951 -0.610724996481603 -0.8933 -0.975 3087334 TimTec1_007506 CC(=C)Cn1c(Cc2ccccc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F05 compound treatment 169800.0 12500.0 0.3 133549.0 5290.0 0.15 141882.0 -4466.98881695099 -0.111471363705865 0.1965 0.5539 1458633 TimTec1_007507 Clc1ccc(CC(=O)N2CCN(CC2)C=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F06 compound treatment 183024.0 25800.0 0.6 148878.0 20600.0 0.56 160940.0 14591.011183049 0.342417987853344 0.8626 0.9759 3211559 TimTec1_007508 C=CCNC(=O)C1CN(C(=O)C1)c2ccc(OCC(=O)N3CCCC3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F07 compound treatment 151599.0 -5660.0 -0.14 115461.0 -12800.0 -0.39 136542.0 -9806.98881695099 -0.249166037249649 -0.4521 -0.9327 3087335 TimTec1_007509 CC(C)N(C(C)C)C(=O)Cc1cccs1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F08 compound treatment 174082.0 16800.0 0.4 144406.0 16100.0 0.44 146586.0 237.011183049006 0.00582325671876383 0.489 0.821 1336201 TimTec1_007510 Oc1c(CN2CCCC2)c(=O)oc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F09 compound treatment 182933.0 25700.0 0.59 162573.0 34300.0 0.88 164120.0 17771.011183049 0.412951900507583 1.0912 0.9559 3211560 TimTec1_007511 Cc1cc(C)c2c(n1)sc3c4OC(=C(C#N)C(c5cccc(Cl)c5)c4c(=O)[nH]c32)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F10 compound treatment 166271.0 9010.0 0.22 156614.0 28400.0 0.74 147464.0 1115.01118304901 0.0273167282780549 0.5718 0.7366 3087336 TimTec1_007512 CCC(=O)Nc1ccc2n(cnc2c1)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F11 compound treatment 192962.0 35700.0 0.8 182740.0 54500.0 1.32 178158.0 31809.011183049 0.708521169512053 1.6322 0.9623 3087337 TimTec1_007513 Fc1ccc(OCC(=O)NCCN2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F12 compound treatment 154841.0 -2420.0 -0.06 121619.0 -6640.0 -0.2 170202.0 23853.011183049 0.544079260476692 0.1649 0.2834 1313563 TimTec1_007514 CC(C)(C)C(=O)Nc1scc(c2cccs2)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F13 compound treatment 149405.0 -7860.0 -0.2 118798.0 -9460.0 -0.28 133868.0 -12480.988816951 -0.320013536969136 -0.465 -0.9831 1443986 TimTec1_007515 CCC(=O)Nc1nc2ccc(OC)cc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F14 compound treatment 155634.0 -1630.0 -0.04 120298.0 -7960.0 -0.24 132880.0 -13468.988816951 -0.346521199958042 -0.3611 -0.8548 1708556 TimTec1_007516 OC(=O)CC1(O)C(=O)N(Cc2ccccc2)c3ccccc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F15 compound treatment 161603.0 4340.0 0.11 121703.0 -6550.0 -0.2 144659.0 -1689.98881695099 -0.0417862008914327 -0.075 -0.3315 3211561 TimTec1_007517 CCc1ccc(NC2OC(=O)c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F16 compound treatment 138278.0 -19000.0 -0.5 104796.0 -23500.0 -0.75 117553.0 -28795.988816951 -0.782247227282701 -1.173 -0.9836 1594430 TimTec1_007518 COc1ccc(OCC(=O)N2CCN(CC2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F17 compound treatment 173940.0 16700.0 0.4 131150.0 2890.0 0.08 153730.0 7381.01118304901 0.17720347547594 0.3788 0.8578 3211562 TimTec1_007519 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F18 compound treatment 170876.0 13600.0 0.33 138012.0 9750.0 0.27 149008.0 2659.01118304901 0.0648164093903228 0.3834 0.891 1461764 TimTec1_007520 Brc1ccc2nc(Nc3ccc(cc3)C(=O)N4CCOCC4)nc(c5ccccc5)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F19 compound treatment 148486.0 -8770.0 -0.22 111462.0 -16800.0 -0.52 133462.0 -12886.988816951 -0.330884528684542 -0.6213 -0.9466 3087338 TimTec1_007521 CC(C)(C)c1ccc(cc1)C(=O)n2cnnc2N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F20 compound treatment 168082.0 10800.0 0.26 117872.0 -10400.0 -0.31 146654.0 305.011183049006 0.00749231614010623 -0.0259 -0.0634 1738860 TimTec1_007522 Clc1ccc(cc1)C(=O)COC(=O)c2cnccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F21 compound treatment 187150.0 29900.0 0.68 152251.0 24000.0 0.64 151663.0 5314.01118304901 0.128427556617266 0.8378 0.887 3211563 TimTec1_007523 CCN(C(=O)c1ccc(Cl)cc1Cl)c2nnc(s2)c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F22 compound treatment 162628.0 5370.0 0.13 145967.0 17700.0 0.48 149922.0 3573.01118304901 0.0868383408744749 0.4046 0.7975 1155556 TimTec1_007524 CC(C)C(=O)Nc1ccc2OCCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F23 mock treatment 177603.0 20300.0 0.48 130462.0 2200.0 0.06 156212.0 9863.01118304901 0.234928370021317 0.4481 0.8357 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 F24 mock treatment 143733.0 -13500.0 -0.35 115096.0 -13200.0 -0.4 138206.0 -8142.98881695099 -0.205725725619722 -0.554 -0.9678 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G01 compound treatment 146130.0 -11100.0 -0.29 115310.0 -12900.0 -0.39 137848.0 -8500.98881695099 -0.215030321662851 -0.5181 -0.9708 3211564 TimTec1_007525 O=C(NC1=NC2CCCCC2N1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G02 compound treatment 136595.0 -20700.0 -0.55 113272.0 -15000.0 -0.46 132380.0 -13968.988816951 -0.360005022944916 -0.7916 -0.9858 3211565 TimTec1_007526 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2nncs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G03 compound treatment 159355.0 2090.0 0.05 141562.0 13300.0 0.37 140735.0 -5613.98881695099 -0.140631824136977 0.1612 0.4057 3087339 TimTec1_007527 COC(=O)CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G04 compound treatment 152227.0 -5030.0 -0.13 122405.0 -5850.0 -0.17 127039.0 -19309.988816951 -0.507005766355725 -0.4666 -0.847 1183771 TimTec1_007528 Cc1ccc(OCC(=O)Nc2sc3c(CC(C)(C)NC3(C)C)c2C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G05 compound treatment 209414.0 52200.0 1.12 143330.0 15100.0 0.41 161566.0 15217.011183049 0.356413075110291 1.0933 0.8754 3211566 TimTec1_007529 CC1CCCC(C1)NCCNC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G06 compound treatment 141407.0 -15900.0 -0.42 126123.0 -2130.0 -0.06 150547.0 4198.01118304901 0.101822227190168 -0.2172 -0.5023 1176872 TimTec1_007530 O=C(Nc1ncnc2sc3CCCCCc3c12)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G07 compound treatment 159047.0 1790.0 0.04 123850.0 -4410.0 -0.13 153518.0 7169.01118304901 0.172230476403558 0.0499 0.2266 3211567 TimTec1_007531 Cc1nn(C2CCCC2)c3[nH]c(=O)cc(C)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G08 compound treatment 197311.0 40100.0 0.89 153781.0 25500.0 0.68 197887.0 51538.011183049 1.08500270519035 1.5312 0.9826 1382217 TimTec1_007532 Nc1ccc2n(CCO)c(CO)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G09 compound treatment 168567.0 11300.0 0.27 119429.0 -8830.0 -0.27 146386.0 37.0111830490059 9.09944301663739E-4 0.0049 0.0129 1564264 TimTec1_007533 Cc1oc(cc1COc2ccc(C)cc2)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G10 compound treatment 141836.0 -15400.0 -0.4 137772.0 9510.0 0.27 135413.0 -10935.988816951 -0.278920866219495 -0.2402 -0.4301 3211568 TimTec1_007534 Clc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G11 compound treatment 166677.0 9420.0 0.23 132779.0 4520.0 0.13 152454.0 6105.01118304901 0.147169527679617 0.2913 0.9686 3087380 TimTec1_007535 CC(C)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G12 compound treatment 165786.0 8530.0 0.21 153887.0 25600.0 0.68 167236.0 20887.011183049 0.480739447554578 0.7892 0.9205 3087381 TimTec1_007536 CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G13 compound treatment 141204.0 -16100.0 -0.42 141098.0 12800.0 0.36 137430.0 -8918.98881695099 -0.225922934870225 -0.1683 -0.2825 3087382 TimTec1_007537 OC(=O)C1C(C2CC1C=C2)C(=O)NCCc3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G14 compound treatment 171078.0 13800.0 0.33 139644.0 11400.0 0.32 150461.0 4112.01118304901 0.0997640350795015 0.4316 0.9205 3087383 TimTec1_007538 O=C(Nc1sc2CCCc2c1C(=O)NCc3ccco3)C4COc5ccccc5O4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G15 compound treatment 162697.0 5440.0 0.13 146747.0 18500.0 0.5 140830.0 -5518.98881695099 -0.138208110399701 0.2871 0.5341 3087384 TimTec1_007539 C1CCC(CC1)c2noc(n2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G16 compound treatment 171008.0 13700.0 0.33 139128.0 10900.0 0.3 151544.0 5195.01118304901 0.125599711889542 0.4376 0.9415 3087385 TimTec1_007540 C1CCC(C1)N2CCN(CC2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G17 compound treatment 201132.0 43900.0 0.97 137094.0 8840.0 0.25 162105.0 15756.011183049 0.368419631337386 0.9136 0.8595 1235567 TimTec1_007541 CCOc1cccc(CN(C(=O)C)c2ccc3[nH]c(=O)[nH]c3c2)c1OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G18 compound treatment 135902.0 -21400.0 -0.57 123196.0 -5060.0 -0.15 123678.0 -22670.988816951 -0.60238745952044 -0.7634 -0.9058 3087386 TimTec1_007542 CC(C)(C)c1nc2C(C(=C(N)Oc2o1)C#N)c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G19 compound treatment 171988.0 14700.0 0.35 131460.0 3200.0 0.09 159008.0 12659.011183049 0.298879453211629 0.4286 0.9109 3211569 TimTec1_007543 CC(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G20 compound treatment 138882.0 -18400.0 -0.49 136605.0 8350.0 0.23 145585.0 -763.988816950994 -0.0188326430393892 -0.1557 -0.2883 3087387 TimTec1_007544 CC(NCc1sccc1C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G21 compound treatment 184698.0 27400.0 0.63 140841.0 12600.0 0.35 160486.0 14137.011183049 0.332234029910227 0.7579 0.9541 3211570 TimTec1_007545 CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G22 compound treatment 139669.0 -17600.0 -0.46 148976.0 20700.0 0.56 137260.0 -9088.98881695099 -0.230361784325196 -0.0785 -0.1031 3087388 TimTec1_007546 Cn1nnc(n1)C(O)CNCc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G23 mock treatment 176932.0 19700.0 0.46 141045.0 12800.0 0.35 159397.0 13048.011183049 0.307688075370715 0.6494 0.9853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 G24 mock treatment 155452.0 -1810.0 -0.05 125886.0 -2370.0 -0.07 154710.0 8361.01118304901 0.200104655502919 0.0492 0.2273 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H01 compound treatment 139040.0 -18200.0 -0.48 154104.0 25800.0 0.68 135180.0 -11168.988816951 -0.285090193803098 -0.0474 -0.0537 1275919 TimTec1_007547 COc1ccc(CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H02 compound treatment 150454.0 -6810.0 -0.17 120801.0 -7460.0 -0.22 144475.0 -1873.98881695099 -0.0463638844005961 -0.2554 -0.8931 3087389 TimTec1_007548 c1cncc(c1)c2nnc(nn2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H03 compound treatment 288496.0 131000.0 2.35 219713.0 91500.0 1.98 283334.0 136985.011183049 2.33460040891458 3.8476 0.9971 1489991 TimTec1_007549 C(NC1CCN(Cc2ccccc2)CC1)C3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H04 compound treatment 169598.0 12300.0 0.3 112577.0 -15700.0 -0.48 126908.0 -19440.988816951 -0.510680953531278 -0.4028 -0.5277 3087390 TimTec1_007550 Cc1cc2ncn(CCOc3ccccc3)c2cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H05 compound treatment 184089.0 26800.0 0.62 150937.0 22700.0 0.61 154100.0 7751.01118304901 0.185866657006968 0.8149 0.9194 1235475 TimTec1_007551 Cc1ccc(OCC(=O)N2CCCCC2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H06 compound treatment 129326.0 -27900.0 -0.76 107765.0 -20500.0 -0.64 121072.0 -25276.988816951 -0.67793768980094 -1.2034 -0.9975 3087391 TimTec1_007552 COc1ccc(Cn2c(C)ccc2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H07 compound treatment 132479.0 -24800.0 -0.67 97612.0 -30600.0 -1.01 117981.0 -28367.988816951 -0.769416870330818 -1.4109 -0.9853 3211655 TimTec1_007553 O=C(CCC1CCCCC1)NCCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H08 compound treatment 206815.0 49600.0 1.07 149887.0 21600.0 0.58 168071.0 21722.011183049 0.498686504736446 1.2436 0.9426 1250277 TimTec1_007554 CSc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H09 compound treatment 188878.0 31600.0 0.72 165205.0 36900.0 0.94 152935.0 6586.01118304901 0.158519921614417 1.0512 0.8786 3087392 TimTec1_007555 NC(=O)Cn1c(=O)n(CC(=O)N)c2ccccc2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H10 compound treatment 164675.0 7410.0 0.18 138479.0 10200.0 0.29 157935.0 11586.011183049 0.274470447207908 0.4279 0.9824 1733719 TimTec1_007556 CN(C(=O)CCN1C(=O)C(C)(C)Nc2ccccc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H11 compound treatment 174908.0 17600.0 0.42 153796.0 25500.0 0.68 155603.0 9254.01118304901 0.22084876017476 0.7594 0.92 3087393 TimTec1_007557 Nc1nc2ccc(cc2s1)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H12 compound treatment 156892.0 -369.0 -0.01 135409.0 7150.0 0.2 149847.0 3498.01118304901 0.0850361993735394 0.1605 0.7312 1201207 TimTec1_007558 Cc1ccc(cc1C)c2csc(n2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H13 compound treatment 138155.0 -19100.0 -0.51 128515.0 257.0 0.01 146596.0 247.011183049006 0.00606875328283611 -0.2844 -0.5618 1304451 TimTec1_007559 CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H14 compound treatment 167251.0 9990.0 0.24 139947.0 11700.0 0.33 154723.0 8374.01118304901 0.200407486759893 0.443 0.9801 3211656 TimTec1_007560 CCOc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H15 compound treatment 167635.0 10400.0 0.25 156478.0 28200.0 0.74 149527.0 3178.01118304901 0.0773372171297853 0.6174 0.7852 3211657 TimTec1_007561 CC(Sc1ccc(C)cc1)C(=O)NCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H16 compound treatment 154954.0 -2310.0 -0.06 136045.0 7790.0 0.22 125508.0 -20840.988816951 -0.55017137195655 -0.2243 -0.3768 3087394 TimTec1_007562 Clc1cccc(c1)c2nc(no2)c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H17 compound treatment 191576.0 34300.0 0.78 142869.0 14600.0 0.4 169794.0 23445.011183049 0.535433608781166 0.9888 0.9654 3211658 TimTec1_007563 CCC(=O)N1CCN(CC1)c2ccc(NCc3ccccc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H18 compound treatment 135445.0 -21800.0 -0.58 115741.0 -12500.0 -0.38 117656.0 -28692.988816951 -0.779155865199182 -1.0066 -0.9631 1531690 TimTec1_007564 O=C1NCCCc2nc(Oc3ccccc3)sc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H19 compound treatment 166391.0 9130.0 0.22 116760.0 -11500.0 -0.35 142404.0 -3944.98881695099 -0.0982741723825866 -0.1302 -0.3065 3211659 TimTec1_007565 O=C(NCCc1ccccc1)c2cnc3ccccn3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H20 compound treatment 194375.0 37100.0 0.83 148291.0 20000.0 0.54 160829.0 14480.011183049 0.339930736749356 0.9889 0.9428 3087395 TimTec1_007566 CC(=O)Nc1ccc(Oc2ccc(cc2)c3noc(C)n3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H21 compound treatment 184745.0 27500.0 0.63 139456.0 11200.0 0.31 153869.0 7520.01118304901 0.180460421282045 0.6496 0.8921 3211660 TimTec1_007567 CC1=CC(C)(C)N(C(=O)CSc2ccccn2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H22 compound treatment 170161.0 12900.0 0.31 168883.0 40600.0 1.02 153179.0 6830.01118304901 0.164264353096852 0.865 0.799 1143596 TimTec1_007568 Cc1cc(NCc2cccnc2)c3ccc(Cl)cc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H23 mock treatment 164380.0 7120.0 0.17 140992.0 12700.0 0.35 153142.0 6793.01118304901 0.163393848235584 0.3984 0.9354 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 H24 mock treatment 156631.0 -630.0 -0.02 138016.0 9760.0 0.27 150340.0 3991.01118304901 0.0968662691984056 0.2046 0.7047 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I01 compound treatment 116905.0 -40400.0 -1.15 109123.0 -19100.0 -0.6 122465.0 -23883.988816951 -0.637377138781631 -1.3768 -0.9536 3211661 TimTec1_007569 Cc1[nH]c2ccccc2c1C(=O)CSc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I02 compound treatment 125058.0 -32200.0 -0.89 116730.0 -11500.0 -0.35 129768.0 -16580.988816951 -0.431209780908328 -0.9654 -0.9194 3087396 TimTec1_007570 CCCC(=O)Nc1nnc(s1)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I03 compound treatment 146356.0 -10900.0 -0.28 144079.0 15800.0 0.43 151225.0 4876.01118304901 0.11800849045829 0.156 0.2943 3211662 TimTec1_007571 Fc1ccc(NC(=O)C2CC(=O)N3CCN=C3S2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I04 compound treatment 155236.0 -2020.0 -0.05 140046.0 11800.0 0.33 152696.0 6347.01118304901 0.152884494940808 0.2481 0.6795 1690088 TimTec1_007572 Cc1nc(=O)c(c(C)n1Cc2ccco2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I05 compound treatment 156158.0 -1100.0 -0.03 119043.0 -9210.0 -0.28 132303.0 -14045.988816951 -0.362085676208767 -0.3849 -0.8428 3087397 TimTec1_007573 Cc1cc2nc3CCCCc3c(n2n1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I06 compound treatment 145541.0 -11700.0 -0.3 124861.0 -3400.0 -0.1 144438.0 -1910.98881695099 -0.0472850687874026 -0.26 -0.8057 3211663 TimTec1_007574 O=C(Nc1ncnc2sc3CCCc3c12)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I07 compound treatment 143984.0 -13300.0 -0.35 125257.0 -3000.0 -0.09 146878.0 529.011183049006 0.0129851385532769 -0.2426 -0.6807 3087398 TimTec1_007575 COc1ccc(cc1)C2(CCOCC2)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I08 compound treatment 159207.0 1950.0 0.05 143147.0 14900.0 0.41 149598.0 3249.01118304901 0.0790468073209886 0.3099 0.7382 1232670 TimTec1_007576 CC(=O)Nc1ccc(cc1)c2nc3ccc(NC(=O)C)cc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I09 compound treatment 156340.0 -921.0 -0.02 139449.0 11200.0 0.31 153765.0 7416.01118304901 0.178023842032558 0.2695 0.7491 3087399 TimTec1_007577 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4ccccc4C(F)(F)F)C(=O)CC(C)(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I10 compound treatment 176286.0 19000.0 0.45 229827.0 102000.0 2.14 142344.0 -4004.98881695099 -0.0997887577409611 1.439 0.6564 3211664 TimTec1_007578 CC(C)(C)c1oc(cc1CN2CCCC2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I11 compound treatment 155513.0 -1750.0 -0.04 133183.0 4930.0 0.14 154221.0 7872.01118304901 0.188695317417197 0.1647 0.6884 3087400 TimTec1_007579 FC(F)(F)c1ccc(Cl)c(c1)c2ccc(C#N)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I12 compound treatment 156573.0 -688.0 -0.02 128047.0 -211.0 -0.01 153541.0 7192.01118304901 0.172770325685837 0.0863 0.4967 3211665 TimTec1_007580 Cc1ccc(cc1)c2nc(C#N)c(NCc3ccc4OCOc4c3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I13 compound treatment 121540.0 -35700.0 -1.0 104663.0 -23600.0 -0.75 123934.0 -22414.988816951 -0.595041801424734 -1.3551 -0.978 1228965 TimTec1_007581 CCC(Oc1ccccc1)C(=O)Nc2nncs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I14 compound treatment 119857.0 -37400.0 -1.05 117195.0 -11100.0 -0.33 106262.0 -40086.988816951 -1.13594618479489 -1.4577 -0.9195 3211666 TimTec1_007582 Clc1c(sc2cc(Cl)ccc12)C(=O)NCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I15 compound treatment 154132.0 -3130.0 -0.08 128315.0 57.3 0.0 139776.0 -6572.98881695099 -0.165185235946133 -0.1399 -0.7644 1872119 TimTec1_007583 O=C(COC(=O)c1cnccn1)c2ccc(cc2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I16 compound treatment 143600.0 -13700.0 -0.36 123681.0 -4580.0 -0.14 141354.0 -4994.98881695099 -0.124867071403982 -0.3554 -0.8877 3087401 TimTec1_007584 COc1cccc(CN2C(=O)C3(C(=C(N)OC4=C3C(=O)CCC4)C#N)c5ccccc25)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I17 compound treatment 136534.0 -20700.0 -0.55 104739.0 -23500.0 -0.75 138080.0 -8268.98881695099 -0.208997957169494 -0.8717 -0.9142 3211667 TimTec1_007585 CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I18 compound treatment 149258.0 -8000.0 -0.2 125300.0 -2960.0 -0.09 147413.0 1064.01118304901 0.0260716199674949 -0.1532 -0.6846 3211668 TimTec1_007586 Nc1c(Nc2ccc(F)cc2)sc3c(O)cc(=O)[nH]c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I19 compound treatment 156757.0 -504.0 -0.01 135389.0 7130.0 0.2 148399.0 2050.01118304901 0.0500704284941446 0.138 0.6633 3087402 TimTec1_007587 COc1cc2[nH]c(=O)c(C(=O)NC(C)c3ccccc3)c(O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I20 compound treatment 158915.0 1650.0 0.04 137640.0 9380.0 0.26 148420.0 2071.01118304901 0.0505798837130616 0.2048 0.7556 3211669 TimTec1_007588 CN(C(=O)Cn1cc(C#N)c2ccccc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I21 compound treatment 158225.0 964.0 0.02 129304.0 1050.0 0.03 151779.0 5430.01118304901 0.131182028109647 0.107 0.7828 3211670 TimTec1_007589 O=C(Nc1ccc2oc(=O)ccc2c1)c3cc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I22 compound treatment 172586.0 15300.0 0.37 277682.0 149000.0 2.8 274182.0 127833.011183049 2.22371296460198 3.1106 0.8657 3087403 TimTec1_007590 Cc1nnc2SC(=CC=Nn12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I23 mock treatment 155095.0 -2170.0 -0.05 136195.0 7940.0 0.22 152985.0 6636.01118304901 0.159697790308582 0.19 0.678 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 I24 mock treatment 155447.0 -1810.0 -0.05 136138.0 7880.0 0.22 156275.0 9926.01118304901 0.236381784174202 0.2385 0.728 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J01 compound treatment 169360.0 12100.0 0.29 121062.0 -7200.0 -0.21 153651.0 7302.01118304901 0.175351116783519 0.1454 0.3617 3087404 TimTec1_007591 COc1ccc(OCCn2cc(C#N)c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J02 compound treatment 151064.0 -6200.0 -0.16 118126.0 -10100.0 -0.31 139243.0 -7105.98881695099 -0.178900268947775 -0.3707 -0.9564 3211671 TimTec1_007592 Cc1ccc(NC(=O)C2C3CC(C)(Oc4ccccc34)N(CCO)C2=O)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J03 compound treatment 248310.0 91000.0 1.78 141457.0 13200.0 0.37 216746.0 70397.011183049 1.40847108825191 2.0522 0.8924 3211672 TimTec1_007593 CC(=O)Nc1cccc(c1)c2csc(Nc3cccc(O)c3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J04 compound treatment 152516.0 -4740.0 -0.12 107776.0 -20500.0 -0.64 126447.0 -19901.988816951 -0.523641349530457 -0.7435 -0.8865 3087405 TimTec1_007594 CCOC(=O)c1cc(CN2CCOCC2)oc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J05 compound treatment 158156.0 895.0 0.02 122246.0 -6010.0 -0.18 149023.0 2674.01118304901 0.0651788747536076 -0.0526 -0.2748 1516475 TimTec1_007595 O=C(CC1CCCCC1)Nc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J06 compound treatment 165384.0 8120.0 0.2 141031.0 12800.0 0.35 154209.0 7860.01118304901 0.188414886578367 0.4272 0.9558 3087406 TimTec1_007596 O=C(Cn/1ccs\c1=N\C(=O)c2ccco2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J07 compound treatment 149759.0 -7500.0 -0.19 143039.0 14800.0 0.41 148349.0 2000.01118304901 0.0488571594847594 0.1524 0.3371 3211673 TimTec1_007597 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J08 compound treatment 157450.0 189.0 0.0 115259.0 -13000.0 -0.4 150247.0 3898.01118304901 0.0946375196882712 -0.1716 -0.4209 1134872 TimTec1_007598 CC(C)n1c(NCc2ccccc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J09 compound treatment 176216.0 19000.0 0.45 144753.0 16500.0 0.45 165020.0 18671.011183049 0.432664228819027 0.7683 0.9998 3211674 TimTec1_007599 O=C(NCCN1CCCCC1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J10 compound treatment 170931.0 13700.0 0.33 151321.0 23100.0 0.62 151039.0 4690.01118304901 0.113575055113259 0.6104 0.8633 1510800 TimTec1_007600 Cc1cccc(NC(=O)c2cc(O)nc3ccccc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J11 compound treatment 184798.0 27500.0 0.63 162340.0 34100.0 0.88 171610.0 25261.011183049 0.573752581499442 1.204 0.9826 3087407 TimTec1_007601 COc1ccc(OCC(=O)Nc2ncccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J12 compound treatment 158548.0 1290.0 0.03 131854.0 3600.0 0.1 147220.0 871.011183049006 0.0213559809819763 0.0903 0.821 3211675 TimTec1_007602 O=C(CSc1nc(nc2CCCCc12)c3ccccc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J13 compound treatment 168324.0 11100.0 0.27 129118.0 860.0 0.02 142197.0 -4151.98881695099 -0.103502050269002 0.1087 0.3784 3087408 TimTec1_007603 NS(=O)(=O)c1csc(c1)C(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J14 compound treatment 152730.0 -4530.0 -0.11 109691.0 -18600.0 -0.58 135236.0 -11112.988816951 -0.283606539330011 -0.5643 -0.8615 3211676 TimTec1_007604 Cc1ccc(cc1C)C(=O)CCc2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J15 compound treatment 191806.0 34500.0 0.78 129853.0 1600.0 0.05 162597.0 16248.011183049 0.379344259882557 0.6958 0.8013 1344730 TimTec1_007605 NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J16 compound treatment 141772.0 -15500.0 -0.41 106169.0 -22100.0 -0.7 120617.0 -25731.988816951 -0.691274836855955 -1.0369 -0.9749 3211677 TimTec1_007606 CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc2nnc[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J17 compound treatment 157972.0 711.0 0.02 111267.0 -17000.0 -0.53 128384.0 -17964.988816951 -0.469467731673277 -0.5649 -0.8004 3211775 TimTec1_007607 O=C(NCCSC1CCCCC1)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J18 compound treatment 173381.0 16100.0 0.38 139517.0 11300.0 0.31 160491.0 14142.011183049 0.332346345017764 0.5942 0.9963 3087409 TimTec1_007608 OC(=O)CCCC(=O)Nc1ccc(cc1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J19 compound treatment 169539.0 12300.0 0.3 132441.0 4180.0 0.12 166990.0 20641.011183049 0.475434631621743 0.514 0.8981 3211776 TimTec1_007609 Clc1ccc(CNC(=O)Cc2cccs2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J20 compound treatment 189188.0 31900.0 0.73 135535.0 7280.0 0.21 149532.0 3183.01118304901 0.0774576365640708 0.5825 0.7681 3211777 TimTec1_007610 CCC(=O)Nc1cc(ccc1C)C(=O)OCC(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J21 compound treatment 177293.0 20000.0 0.47 131605.0 3350.0 0.1 165206.0 18857.011183049 0.436724539399623 0.5794 0.8923 3087410 TimTec1_007611 CN1CCN(CC1)c2nc(=O)c3CCCCc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J22 compound treatment 164447.0 7190.0 0.18 146282.0 18000.0 0.49 146548.0 199.011183049006 0.00489022301860807 0.3871 0.7435 1397831 TimTec1_007612 C1Cc2nc3ccccc3c(N4CCOCC4)c2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J23 mock treatment 169399.0 12100.0 0.29 138429.0 10200.0 0.28 159042.0 12693.011183049 0.29965021483244 0.5058 0.9998 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 J24 mock treatment 144302.0 -13000.0 -0.34 125235.0 -3020.0 -0.09 144837.0 -1511.98881695099 -0.037363077415596 -0.2671 -0.7631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K01 compound treatment 142426.0 -14800.0 -0.39 123855.0 -4400.0 -0.13 135878.0 -10470.988816951 -0.26663801471106 -0.4527 -0.9276 3211778 TimTec1_007613 CC1(C)CC(=O)C2=C(C1)Nc3nn(c(O)c3C2c4ccco4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K02 compound treatment 170918.0 13700.0 0.33 140194.0 11900.0 0.33 129745.0 -16603.988816951 -0.431842546206378 0.131 0.2062 1406475 TimTec1_007614 Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K03 compound treatment 156288.0 -973.0 -0.02 133989.0 5730.0 0.16 145296.0 -1052.98881695099 -0.0259813085537195 0.065 0.3898 3087411 TimTec1_007615 Oc1ccccc1CNc2cnc3ccccc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K04 compound treatment 166736.0 9480.0 0.23 153247.0 25000.0 0.66 171805.0 25456.011183049 0.577842408189503 0.8493 0.934 1715858 TimTec1_007616 COc1ccc(Nc2nnc(C)c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K05 compound treatment 169836.0 12600.0 0.3 117063.0 -11200.0 -0.34 142281.0 -4067.98881695099 -0.10137972369538 -0.0799 -0.1718 3087412 TimTec1_007617 CCOC(=O)c1cnc2cc(C)nn2c1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K06 compound treatment 136298.0 -21000.0 -0.56 106181.0 -22100.0 -0.7 135317.0 -11031.988816951 -0.281461544396336 -0.8885 -0.9473 3211779 TimTec1_007618 CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K07 compound treatment 130584.0 -26700.0 -0.72 88351.0 -39900.0 -1.36 121444.0 -24904.988816951 -0.667066060719005 -1.5906 -0.9457 3211780 TimTec1_007619 Cc1cc(SCCOc2ccc(Cl)cc2Cl)nc(N)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K08 compound treatment 197108.0 39800.0 0.89 165447.0 37200.0 0.95 177462.0 31113.011183049 0.694443202032405 1.4602 0.9919 1285395 TimTec1_007620 COc1cccc2cc(C(=O)N3CCN(CCO)CC3)c(=O)oc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K09 compound treatment 172095.0 14800.0 0.35 134144.0 5890.0 0.17 156061.0 9712.01118304901 0.231442429613648 0.4345 0.9554 1875159 TimTec1_007621 CC(Oc1ccc(F)cc1)C(=O)NCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K10 compound treatment 140792.0 -16500.0 -0.43 126396.0 -1860.0 -0.05 140310.0 -6038.98881695099 -0.151493666012562 -0.3686 -0.7987 3086523 TimTec1_007622 COC(=O)C(Cc1ccccc1)NC(=O)c2cc(oc2C)c3ccc4OCCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K11 compound treatment 173999.0 16700.0 0.4 140331.0 12100.0 0.34 163012.0 16663.011183049 0.388533308118511 0.6473 0.9973 3086524 TimTec1_007623 CCc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K12 compound treatment 124720.0 -32500.0 -0.9 91985.0 -36300.0 -1.22 118491.0 -27857.988816951 -0.754180821430715 -1.66 -0.9801 3086525 TimTec1_007624 Cc1nc(C#N)c(NCc2ccc(C)cc2)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K13 compound treatment 136264.0 -21000.0 -0.56 126954.0 -1300.0 -0.04 139316.0 -7032.98881695099 -0.177018940370715 -0.4473 -0.7604 3086526 TimTec1_007625 O=C(Cc1cccc2ccccc12)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K14 compound treatment 257765.0 101000.0 1.92 170948.0 42700.0 1.07 172394.0 26045.011183049 0.590166790752919 2.0684 0.9079 3086527 TimTec1_007626 O=C(NCCNC1CCCCC1)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K15 compound treatment 166744.0 9480.0 0.23 144214.0 16000.0 0.44 163589.0 17240.011183049 0.401270312619566 0.6168 0.9692 3211781 TimTec1_007627 Cc1cc(C(=O)OCC(=O)N(c2ccccc2)c3ccccc3)c4ccccc4n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K16 compound treatment 137724.0 -19500.0 -0.52 123360.0 -4900.0 -0.14 141298.0 -5050.98881695099 -0.126290601093427 -0.4558 -0.8245 3086528 TimTec1_007628 CC(C)OC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K17 compound treatment 185626.0 28400.0 0.65 138725.0 10500.0 0.29 142385.0 -3963.98881695099 -0.0987537256255937 0.4878 0.6769 3211782 TimTec1_007629 COc1ccc(cc1)C(=O)NCc2ccoc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K18 compound treatment 160723.0 3460.0 0.09 130521.0 2260.0 0.07 139626.0 -6722.98881695099 -0.169040029184193 -0.0106 -0.0532 3086529 TimTec1_007630 CC(C)N1C(=O)C(O)(CC(=O)c2ccccc2O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K19 compound treatment 170560.0 13300.0 0.32 137004.0 8750.0 0.25 157149.0 10800.011183049 0.256485414220595 0.4741 0.9932 1862563 TimTec1_007631 O=C(COc1cccc2ccccc12)Nc3ccc(CN4CCOCC4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K20 compound treatment 169121.0 11900.0 0.29 139275.0 11000.0 0.31 150340.0 3991.01118304901 0.0968662691984056 0.3981 0.925 3211783 TimTec1_007632 CCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K21 compound treatment 183782.0 26500.0 0.61 133715.0 5460.0 0.16 159911.0 13562.011183049 0.319294394744965 0.6274 0.8866 3086530 TimTec1_007633 NCc1ccc(cc1)c2nc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K22 compound treatment 147737.0 -9520.0 -0.24 150725.0 22500.0 0.6 142390.0 -3958.98881695099 -0.0986275215230876 0.1492 0.2271 3086531 TimTec1_007634 Cc1nn2c3cc(ccc3nc2c4ccccc14)N5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K23 mock treatment 171598.0 14300.0 0.34 140450.0 12200.0 0.34 159286.0 12937.011183049 0.305176748650868 0.5694 0.9987 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 K24 mock treatment 153566.0 -3690.0 -0.09 124579.0 -3680.0 -0.11 149115.0 2766.01118304901 0.0674012233210746 -0.0774 -0.49 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L01 compound treatment 184920.0 27700.0 0.64 134280.0 6020.0 0.17 148184.0 1835.01118304901 0.0448505675556829 0.492 0.7449 3211784 TimTec1_007635 Fc1ccc(Cn2cc(C#N)c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L02 compound treatment 168187.0 10900.0 0.26 143555.0 15300.0 0.42 153395.0 7046.01118304901 0.169342108915944 0.4925 0.9398 3211785 TimTec1_007636 CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L03 compound treatment 186998.0 29700.0 0.68 137724.0 9470.0 0.27 145346.0 -1002.98881695099 -0.0247435421385134 0.5317 0.7277 3086532 TimTec1_007637 Cc1ccc2[nH]c(CCC(=O)O)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L04 compound treatment 169222.0 12000.0 0.29 125636.0 -2620.0 -0.08 132840.0 -13508.988816951 -0.347598192686954 -0.0789 -0.1723 1861878 TimTec1_007638 O=C(Nc1ccccc1N2CCCC2)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L05 compound treatment 172216.0 15000.0 0.36 127924.0 -334.0 -0.01 137957.0 -8391.98881695099 -0.212194970482308 0.0779 0.1876 1581232 TimTec1_007639 CCc1ccc(OCC(=O)N2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L06 compound treatment 180975.0 23700.0 0.55 150522.0 22300.0 0.6 152080.0 5731.01118304901 0.138319832724066 0.7429 0.9012 3211786 TimTec1_007640 O=C1CCCC2=C1C(C3=C(CCCC3=O)N2)c4cccc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L07 compound treatment 158408.0 1150.0 0.03 110152.0 -18100.0 -0.56 132097.0 -14251.988816951 -0.367657552885681 -0.5213 -0.7738 3086533 TimTec1_007641 O=C(NCCN1CCOCC1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L08 compound treatment 157933.0 672.0 0.02 104461.0 -23800.0 -0.76 143382.0 -2966.98881695099 -0.0736714341117274 -0.4708 -0.6176 1650547 TimTec1_007642 Oc1ccc(COCc2ccccc2)c3cccnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L09 compound treatment 194426.0 37200.0 0.83 138263.0 10000.0 0.28 158033.0 11684.011183049 0.276706621929764 0.8023 0.8708 3086534 TimTec1_007643 CC(CN1CCCC1)OC(=O)c2ccccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L10 compound treatment 207239.0 50000.0 1.08 158045.0 29800.0 0.78 202307.0 55958.011183049 1.16378927478497 1.7462 0.9867 1613918 TimTec1_007644 OC(=O)c1c(NC(=O)c2cccs2)scc1c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L11 compound treatment 153786.0 -3470.0 -0.09 161986.0 33700.0 0.87 153481.0 7132.01118304901 0.17136185668841 0.5505 0.618 3211787 TimTec1_007645 O=C(NCCN1CCOCC1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L12 compound treatment 162925.0 5660.0 0.14 156746.0 28500.0 0.75 161351.0 15002.011183049 0.35161259586265 0.7148 0.8533 3086535 TimTec1_007646 CN(CC(=O)NC1CCCCC1)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L13 compound treatment 230762.0 73500.0 1.5 136667.0 8410.0 0.24 191726.0 45377.011183049 0.971922389384373 1.5636 0.8674 1502643 TimTec1_007647 CCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L14 compound treatment 135528.0 -21700.0 -0.58 89398.0 -38900.0 -1.32 127912.0 -18436.988816951 -0.482600448591805 -1.3768 -0.9047 3211788 TimTec1_007648 CCOc1ccc(cc1)C(=O)CCc2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L15 compound treatment 153751.0 -3510.0 -0.09 123805.0 -4450.0 -0.13 128994.0 -17354.988816951 -0.452559743398244 -0.3883 -0.8097 3086536 TimTec1_007649 Cc1ccc(cc1n2cccc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L16 compound treatment 144779.0 -12500.0 -0.32 104468.0 -23800.0 -0.76 126995.0 -19353.988816951 -0.508239800966794 -0.9181 -0.9479 1742683 TimTec1_007650 CC(Oc1cccc(Cl)c1)C(=O)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L17 compound treatment 180983.0 23700.0 0.55 129042.0 784.0 0.02 132802.0 -13546.988816951 -0.34862161131969 0.1304 0.1997 3211789 TimTec1_007651 O=C(NCCSc1ccccc1)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L18 compound treatment 189104.0 31800.0 0.72 150367.0 22100.0 0.59 158932.0 12583.011183049 0.297155980269748 0.9319 0.9491 3211790 TimTec1_007652 O=C(Cc1cccs1)Nc2cccc(c2)C(=O)Nc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L19 compound treatment 167900.0 10600.0 0.26 113230.0 -15000.0 -0.46 134608.0 -11740.988816951 -0.300277288642376 -0.2918 -0.4798 1196911 TimTec1_007653 Cc1onc(c1C(=O)NC2CCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L20 compound treatment 156997.0 -264.0 -0.01 119584.0 -8670.0 -0.26 153373.0 7024.01118304901 0.168825250857111 -0.0566 -0.1823 1436556 TimTec1_007654 Cc1ccc(cc1C)C(=O)COC(=O)c2cnccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L21 compound treatment 213932.0 56700.0 1.21 171147.0 42900.0 1.07 168990.0 22641.011183049 0.518334090612317 1.6155 0.9526 3086537 TimTec1_007655 CC1=C(Sc2ccccc2N1)C(=O)Nc3ccccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L22 compound treatment 173134.0 15900.0 0.38 127692.0 -566.0 -0.02 153981.0 7632.01118304901 0.18308262153928 0.3143 0.7482 3211791 TimTec1_007656 CC(C)C(=O)Nc1nc(cs1)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L23 mock treatment 160116.0 2860.0 0.07 136384.0 8130.0 0.23 134848.0 -11500.988816951 -0.293897834416855 0.0032 0.0086 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 L24 mock treatment 175060.0 17800.0 0.42 160841.0 32600.0 0.84 163976.0 17627.011183049 0.409787788224027 0.9667 0.9404 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M01 compound treatment 118982.0 -38300.0 -1.08 94422.0 -33800.0 -1.13 119566.0 -26782.988816951 -0.722251040377278 -1.6914 -0.9833 3211792 TimTec1_007657 COc1ccccc1NC(=O)C2=C(C)Nc3ccccc3S2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M02 compound treatment 152222.0 -5040.0 -0.13 130507.0 2250.0 0.06 136338.0 -10010.988816951 -0.254525523924925 -0.1833 -0.6276 3086538 TimTec1_007658 COCc1nc2ccccc2n1Cc3cccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M03 compound treatment 159614.0 2350.0 0.06 133471.0 5210.0 0.15 143016.0 -3332.98881695099 -0.0828598818481987 0.0715 0.3979 3211793 TimTec1_007659 CCOC(=O)C1C2OC3(CN(C4CCCC4)C(=O)C13)C=C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M04 compound treatment 145008.0 -12300.0 -0.32 121063.0 -7190.0 -0.21 143108.0 -3240.98881695099 -0.0805481166761108 -0.3537 -0.9033 1193736 TimTec1_007660 CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M05 compound treatment 147072.0 -10200.0 -0.26 131079.0 2820.0 0.08 152416.0 6067.01118304901 0.146271330071065 -0.0202 -0.065 1412527 TimTec1_007661 Cc1cc(C)cc(NC(=O)COc2ccc(cc2)N3CC(CC3=O)C(=O)NCC=C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M06 compound treatment 151916.0 -5340.0 -0.14 129270.0 1010.0 0.03 147654.0 1305.01118304901 0.0319517178741932 -0.0429 -0.3015 3211794 TimTec1_007662 CCOc1ccccc1C(=O)N(Cc2cc3ccccc3nc2O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M07 compound treatment 163322.0 6060.0 0.15 137515.0 9260.0 0.26 152180.0 5831.01118304901 0.140688142982018 0.3169 0.9586 3086539 TimTec1_007663 O=C(Nc1cccc2ccccc12)C3CC(=O)OC43CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M08 compound treatment 155751.0 -1510.0 -0.04 136613.0 8360.0 0.24 143125.0 -3223.98881695099 -0.0801210972343042 0.0677 0.2693 3086540 TimTec1_007664 Clc1snc(C(=O)CC#N)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M09 compound treatment 164978.0 7720.0 0.19 137469.0 9210.0 0.26 150932.0 4583.01118304901 0.111022227944064 0.3219 0.9513 3211795 TimTec1_007665 O=C(C1CC1)c2cn(CCOc3ccccc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M10 compound treatment 157253.0 -7.62 0.0 160269.0 32000.0 0.83 132538.0 -13810.988816951 -0.355739098446482 0.2738 0.3031 1574331 TimTec1_007666 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M11 compound treatment 170136.0 12900.0 0.31 141542.0 13300.0 0.37 164008.0 17659.011183049 0.410491166801804 0.6275 0.9935 3086541 TimTec1_007667 O=c1oc2ccccc2n1CCOc3cccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M12 compound treatment 169053.0 11800.0 0.28 141095.0 12800.0 0.36 164568.0 18219.011183049 0.422777891437179 0.6133 0.9874 1870621 TimTec1_007668 COC(=O)C1=C(C)NC(=O)NC1/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M13 compound treatment 107306.0 -50000.0 -1.47 96460.0 -31800.0 -1.05 113645.0 -32703.988816951 -0.901292523605464 -1.9756 -0.9782 3086542 TimTec1_007669 O=C(Cc1cccc2ccccc12)Nc3ccc(CCC(=O)N4CCCC4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M14 compound treatment 139294.0 -18000.0 -0.47 124559.0 -3700.0 -0.11 129462.0 -16886.988816951 -0.439636644284848 -0.5905 -0.9004 3211878 TimTec1_007670 FC(F)(F)c1ccc(Cn2cnc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M15 compound treatment 144686.0 -12600.0 -0.33 129895.0 1640.0 0.05 136621.0 -9727.98881695099 -0.24709254813341 -0.3037 -0.7373 1522627 TimTec1_007671 CC(C)(C)C1CCc2c(C(=O)N)c(N)sc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M16 compound treatment 148183.0 -9080.0 -0.23 116509.0 -11700.0 -0.36 129983.0 -16365.988816951 -0.425299715947016 -0.586 -0.9734 3086543 TimTec1_007672 Cc1cc(CO)c(C)n1c2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M17 compound treatment 148971.0 -8290.0 -0.21 123553.0 -4700.0 -0.14 136242.0 -10106.988816951 -0.25705021304268 -0.3511 -0.9724 3211879 TimTec1_007673 COC(=O)c1cn(Cc2ccc(C#N)cc2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M18 compound treatment 156725.0 -536.0 -0.01 136299.0 8040.0 0.23 147345.0 996.011183049006 0.0244108299878682 0.1372 0.6009 1572395 TimTec1_007674 NC(=O)C1CCN(CC1)C(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M19 compound treatment 152805.0 -4460.0 -0.11 129150.0 892.0 0.03 144304.0 -2044.98881695099 -0.0506231353312331 -0.0794 -0.629 3211880 TimTec1_007675 CN1CCN(CC1)c2ccc(NC(=O)COc3cccc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M20 compound treatment 157502.0 241.0 0.01 131393.0 3140.0 0.09 148179.0 1830.01118304901 0.0447290884388017 0.0812 0.8072 3086544 TimTec1_007676 O=C(COc1cccc(NC(=O)c2ccco2)c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M21 compound treatment 169793.0 12500.0 0.3 136686.0 8430.0 0.24 143694.0 -2654.98881695099 -0.0658562517313407 0.2727 0.7013 3211881 TimTec1_007677 COC(=O)Cn1cc(C(=O)c2ccccc2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M22 compound treatment 111725.0 -45500.0 -1.32 137818.0 9560.0 0.27 92669.0 -53679.988816951 -1.60487481411733 -1.5343 -0.7322 1168606 TimTec1_007678 Oc1ccc(cc1)c2nc(cs2)c3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M23 mock treatment 165678.0 8420.0 0.2 128132.0 -126.0 0.0 156199.0 9850.01118304901 0.234628387026345 0.2515 0.8078 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 M24 mock treatment 168873.0 11600.0 0.28 132862.0 4600.0 0.13 161096.0 14747.011183049 0.345910680440888 0.4371 0.9422 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N01 compound treatment 171523.0 14300.0 0.34 138075.0 9820.0 0.27 149447.0 3098.01118304901 0.0754099751221631 0.3991 0.898 3211882 TimTec1_007679 O=C(Cn1cc(C#N)c2ccccc12)N3CCc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N02 compound treatment 158330.0 1070.0 0.03 115107.0 -13200.0 -0.4 136282.0 -10066.988816951 -0.255998058567492 -0.3643 -0.7638 3086545 TimTec1_007680 Fc1ccc(cc1F)C(=O)NCC2CCCO2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N03 compound treatment 180005.0 22700.0 0.53 126068.0 -2190.0 -0.06 164860.0 18511.011183049 0.429167778101304 0.5171 0.7544 3211883 TimTec1_007681 CC1(C)CC(=O)c2sc(NC(=O)CCCc3ccccc3)nc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N04 compound treatment 151373.0 -5890.0 -0.15 113878.0 -14400.0 -0.44 136453.0 -9895.98881695099 -0.251503329275143 -0.4863 -0.9185 3086546 TimTec1_007682 CC(=O)Nc1ccc(cc1)n2cccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N05 compound treatment 151117.0 -6140.0 -0.16 116817.0 -11400.0 -0.35 136031.0 -10317.988816951 -0.262605077724161 -0.4421 -0.9563 1245976 TimTec1_007683 CC(C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N06 compound treatment 155262.0 -2000.0 -0.05 128000.0 -258.0 -0.01 152602.0 6253.01118304901 0.150665684902387 0.0537 0.3378 3211884 TimTec1_007684 CCCOc1ccc(NC(=O)C2CN(C(C)C)C(=O)C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N07 compound treatment 159085.0 1820.0 0.05 122922.0 -5340.0 -0.16 143337.0 -3011.98881695099 -0.0747999584681552 -0.1083 -0.5997 3086547 TimTec1_007685 Cc1cc(C)cc(c1)C(=O)Nc2nnc[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N08 compound treatment 168967.0 11700.0 0.28 135655.0 7400.0 0.21 165845.0 19496.011183049 0.450638448493812 0.5436 0.9517 3211885 TimTec1_007686 COc1ccccc1OCC(=O)Nc2sc3CCCCc3c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N09 compound treatment 180492.0 23200.0 0.54 142203.0 13900.0 0.38 158141.0 11792.011183049 0.2791693819929 0.6958 0.9659 3086548 TimTec1_007687 CC(CN1CCCC1)OC(=O)c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N10 compound treatment 155575.0 -1690.0 -0.04 122681.0 -5580.0 -0.17 140693.0 -5655.98881695099 -0.14170385247477 -0.2017 -0.9092 1285500 TimTec1_007688 OCCNC(=O)c1cc2sc3ccccc3c2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N11 compound treatment 164805.0 7540.0 0.18 148244.0 20000.0 0.54 164250.0 17901.011183049 0.415805982369759 0.6579 0.9322 3086549 TimTec1_007689 Cc1ccc(cc1C)C2OC3C=CC(=CC3=N2)NC(=O)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N12 compound treatment 159666.0 2410.0 0.06 139201.0 10900.0 0.31 168519.0 22170.011183049 0.508278114992135 0.504 0.8459 3211886 TimTec1_007690 Cc1ccc(C)n1c2oc(C)c(C)c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N13 compound treatment 169502.0 12200.0 0.29 135812.0 7550.0 0.21 142463.0 -3885.98881695099 -0.0967854198784972 0.2372 0.6306 3211887 TimTec1_007691 Cc1cc(O)n2nc(NC(=O)c3cccs3)nc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N14 compound treatment 141547.0 -15700.0 -0.41 110053.0 -18200.0 -0.57 140908.0 -5440.98881695099 -0.136219266192938 -0.6438 -0.9017 3086550 TimTec1_007692 Clc1ccccc1OCC(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N15 compound treatment 155052.0 -2210.0 -0.06 124833.0 -3420.0 -0.1 146501.0 152.011183049006 0.00373588611582807 -0.088 -0.7651 3211888 TimTec1_007693 Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c4ccccc24)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N16 compound treatment 155755.0 -1510.0 -0.04 124830.0 -3430.0 -0.1 136598.0 -9750.98881695099 -0.247696107158776 -0.223 -0.8256 3086551 TimTec1_007694 OCc1cn(nc1c2cccnc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N17 compound treatment 140969.0 -16300.0 -0.43 114338.0 -13900.0 -0.43 118052.0 -28296.988816951 -0.767292361775075 -0.936 -0.9587 1673666 TimTec1_007695 COc1ccc(CNC(Cc2ccccc2)c3ccccc3)c(OC)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N18 compound treatment 150620.0 -6640.0 -0.17 139914.0 11700.0 0.32 170386.0 24037.011183049 0.547971324069991 0.4059 0.6162 3086552 TimTec1_007696 Clc1ccc(CSCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N19 compound treatment 168685.0 11400.0 0.28 113134.0 -15100.0 -0.47 150036.0 3687.01118304901 0.0895759206374764 -0.058 -0.1058 3211889 TimTec1_007697 Cc1onc(c1C(=O)Nc2cccnc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N20 compound treatment 191888.0 34600.0 0.78 138292.0 10000.0 0.28 181201.0 34852.011183049 0.769402252486962 1.0575 0.9341 3211890 TimTec1_007698 CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N3CCOCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N21 compound treatment 189225.0 32000.0 0.73 150705.0 22400.0 0.6 151398.0 5049.01118304901 0.122127295118123 0.8372 0.8803 3086553 TimTec1_007699 O=C(NC1=NC(=O)CC2N1CCNC2=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N22 compound treatment 171326.0 14100.0 0.34 117031.0 -11200.0 -0.34 148875.0 2526.01118304901 0.0616010042407095 0.0334 0.0692 1456550 TimTec1_007700 O=C(Cn1cnc2ccccc2c1=O)OC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N23 mock treatment 171988.0 14700.0 0.35 145987.0 17700.0 0.48 156165.0 9816.01118304901 0.233843699397441 0.6167 0.9616 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 N24 mock treatment 153220.0 -4040.0 -0.1 130051.0 1790.0 0.05 157865.0 11516.011183049 0.272872335293202 0.1285 0.4342 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O01 compound treatment 143927.0 -13300.0 -0.35 124914.0 -3340.0 -0.1 149642.0 3293.01118304901 0.0801058768424391 -0.2107 -0.5707 3211891 TimTec1_007701 CCOc1ccc(NC2=NC(CC(=O)N2)C(=O)NCc3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O02 compound treatment 180992.0 23700.0 0.55 149457.0 21200.0 0.57 147013.0 664.011183049006 0.0162916563134392 0.6574 0.8281 1687553 TimTec1_007702 Cc1ccc(cc1)C(=O)Cn2c3ncnn3c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O03 compound treatment 150486.0 -6770.0 -0.17 117635.0 -10600.0 -0.32 134169.0 -12179.988816951 -0.311973581171122 -0.4651 -0.9694 3211892 TimTec1_007703 CCOC(=O)Cc1[nH]nc2OC(=C(C#N)C(c12)c3ccc(Cl)cc3)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O04 compound treatment 1843884.0 1690000.0 7.24 147053.0 18800.0 0.51 128664.0 -17684.988816951 -0.461697699921583 4.2063 0.5786 3086792 TimTec1_007704 COc1cccc(CNc2nc3ccccc3n2CCN4CCOCC4)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O05 compound treatment 168149.0 10900.0 0.26 121994.0 -6260.0 -0.19 126728.0 -19620.988816951 -0.51573638281757 -0.2535 -0.4169 3086793 TimTec1_007705 COc1ccc(cc1)c2ccc(CCC(=O)O)n2C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O06 compound treatment 163406.0 6150.0 0.15 131629.0 3370.0 0.1 150717.0 4368.01118304901 0.105887384366948 0.2038 0.9806 3086794 TimTec1_007706 COc1ccc2nc(O)c(CN(C(=O)C)c3cccc(C)c3)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O07 compound treatment 179143.0 21900.0 0.51 133319.0 5060.0 0.14 136566.0 -9782.98881695099 -0.248535998613291 0.2352 0.4008 3086795 TimTec1_007707 COc1ccc(Cl)cc1n2cnc3sc(C)c(C)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O08 compound treatment 182143.0 24900.0 0.58 146593.0 18300.0 0.5 116532.0 -29816.988816951 -0.813017686670652 0.1513 0.1358 3086796 TimTec1_007708 CN(C)C(=O)c1ccccc1NC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O09 compound treatment 161653.0 4390.0 0.11 122206.0 -6050.0 -0.18 143448.0 -2900.98881695099 -0.0720168741757596 -0.0829 -0.3739 3086797 TimTec1_007709 CC(C)(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O10 compound treatment 148665.0 -8600.0 -0.22 119677.0 -8580.0 -0.26 139772.0 -6576.98881695099 -0.165287979982495 -0.3711 -0.9848 3086798 TimTec1_007710 Cc1ccc(N2CCN(CC2)C(=O)c3cccs3)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O11 compound treatment 168073.0 10800.0 0.26 140649.0 12400.0 0.34 157909.0 11560.011183049 0.273876944944117 0.5073 0.9924 3211893 TimTec1_007711 O=c1oc2ccccc2n1CCCOc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O12 compound treatment 171268.0 14000.0 0.34 137306.0 9050.0 0.25 170767.0 24418.011183049 0.556016729733526 0.6611 0.9484 1875235 TimTec1_007712 CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O13 compound treatment 124237.0 -33000.0 -0.92 133425.0 5170.0 0.15 131569.0 -14779.988816951 -0.381975228958849 -0.6647 -0.6622 1241828 TimTec1_007713 CCC(=O)Nc1sc2CCCc2c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O14 compound treatment 144066.0 -13200.0 -0.34 120873.0 -7380.0 -0.22 125310.0 -21038.988816951 -0.555788180271285 -0.6462 -0.9374 3211894 TimTec1_007714 FC(F)(F)c1ccccc1CNCCc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O15 compound treatment 155604.0 -1660.0 -0.04 132481.0 4220.0 0.12 137790.0 -8558.98881695099 -0.21653989396392 -0.0793 -0.3156 3211895 TimTec1_007715 CCn1nnc(NC(=O)Cc2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O16 compound treatment 154591.0 -2670.0 -0.07 122406.0 -5850.0 -0.17 117943.0 -28405.988816951 -0.770554385555593 -0.5839 -0.7366 3086799 TimTec1_007716 CC(=O)N1CCN(CC1)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O17 compound treatment 158061.0 800.0 0.02 115738.0 -12500.0 -0.38 136588.0 -9760.98881695099 -0.247958553591218 -0.3518 -0.7727 3211896 TimTec1_007717 Cc1ccc2nc(O)cc(C(=O)OCC(=O)c3ccc(F)cc3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O18 compound treatment 172272.0 15000.0 0.36 129701.0 1440.0 0.04 141252.0 -5096.98881695099 -0.12746032773737 0.1572 0.4111 3211897 TimTec1_007718 Nc1nonc1c2nc3ccccc3n2CC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O19 compound treatment 190564.0 33300.0 0.75 143051.0 14800.0 0.41 155274.0 8925.01118304901 0.213219882821748 0.7935 0.8985 3086800 TimTec1_007719 CC(=O)Nc1c(C)nc2ncnn2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O20 compound treatment 160818.0 3560.0 0.09 124798.0 -3460.0 -0.1 134201.0 -12147.988816951 -0.311119812512178 -0.1877 -0.5538 3211898 TimTec1_007720 Cc1ccc2nc(C)cc(C(=O)OCC(=O)C(C)(C)C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O21 compound treatment 175746.0 18500.0 0.44 127841.0 -417.0 -0.01 160221.0 13872.011183049 0.326276314436143 0.4334 0.7951 1528103 TimTec1_007721 Clc1ccc(Cl)c(NC(=O)C2COc3ccccc3O2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O22 compound treatment 153205.0 -4060.0 -0.1 127403.0 -855.0 -0.02 140799.0 -5549.98881695099 -0.138998836970965 -0.1538 -0.8814 3211899 TimTec1_007722 N(c1nc(cs1)c2cccs2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O23 mock treatment 169965.0 12700.0 0.31 143505.0 15200.0 0.42 167028.0 20679.011183049 0.476254594195645 0.6928 0.9846 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 O24 mock treatment 166210.0 8950.0 0.22 141441.0 13200.0 0.36 164218.0 17869.011183049 0.415103651013879 0.5757 0.9696 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P01 compound treatment 151489.0 -5770.0 -0.15 140962.0 12700.0 0.35 273385.0 127036.011183049 2.21384158294827 1.3968 0.6218 1787717 TimTec1_007723 CCN(CC)C(=O)Cn1cc(C#N)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P02 compound treatment 114276.0 -43000.0 -1.24 89530.0 -38700.0 -1.32 121557.0 -24791.988816951 -0.663769442008527 -1.8562 -0.9652 1448248 TimTec1_007724 CC(Oc1ccccc1)C(=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P03 compound treatment 174195.0 16900.0 0.4 158220.0 30000.0 0.78 143281.0 -3067.98881695099 -0.0762048148733917 0.6396 0.7246 1288426 TimTec1_007725 CC(=O)Nc1ccccc1NC(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P04 compound treatment 173938.0 16700.0 0.4 140298.0 12000.0 0.33 156931.0 10582.011183049 0.251481392089587 0.5668 0.984 3211900 TimTec1_007726 COc1ccc(NC(=O)COC(=O)C2CN(Cc3ccc(C)cc3)C(=O)C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P05 compound treatment 185990.0 28700.0 0.66 174564.0 46300.0 1.15 142649.0 -3699.98881695099 -0.0920958883673846 0.9893 0.7462 3211901 TimTec1_007727 Clc1ccc(OCCCC(=O)NCc2ccncc2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P06 compound treatment 205582.0 48300.0 1.05 164762.0 36500.0 0.93 165588.0 19239.011183049 0.445048948026737 1.4024 0.9513 3086801 TimTec1_007728 CC(=O)Nc1ccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P07 compound treatment 155828.0 -1430.0 -0.04 102958.0 -25300.0 -0.81 126667.0 -19681.988816951 -0.517451072121281 -0.788 -0.8182 3211960 TimTec1_007729 Cc1ccc(OCC(=O)n2cnnc2N)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P08 compound treatment 196871.0 39600.0 0.88 142727.0 14500.0 0.4 164517.0 18168.011183049 0.42166067286077 0.9826 0.9309 1516476 TimTec1_007730 CC(C)(C)Nc1ncnc2n(Cc3ccccc3)ncc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P09 compound treatment 189006.0 31700.0 0.72 151227.0 23000.0 0.61 161163.0 14814.011183049 0.34740970671872 0.972 0.9628 3086802 TimTec1_007731 COc1ccccc1C(=O)OC2CCN(C)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P10 compound treatment 169634.0 12400.0 0.3 136953.0 8700.0 0.24 157160.0 10811.011183049 0.256737728365821 0.4611 0.9964 3086803 TimTec1_007732 Cc1sc2nc(oc(=O)c2c1C)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P11 compound treatment 177060.0 19800.0 0.47 143640.0 15400.0 0.42 153606.0 7257.01118304901 0.174295557822872 0.6133 0.9401 1413821 TimTec1_007733 CCCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P12 compound treatment 172717.0 15500.0 0.37 147309.0 19100.0 0.52 168145.0 21796.011183049 0.500272632204057 0.7995 0.9898 3086804 TimTec1_007734 FC(F)(F)c1nn(CC(=O)N2CCCC2)c3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P13 compound treatment 163550.0 6290.0 0.15 136682.0 8420.0 0.24 135881.0 -10467.988816951 -0.266558897046937 0.0718 0.1849 1351196 TimTec1_007735 COc1ccccc1NC(=O)CC2N(C(=O)c3ccccc3)c4ccccc4NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P14 compound treatment 125043.0 -32200.0 -0.89 99338.0 -28900.0 -0.94 124532.0 -21816.988816951 -0.57793509876555 -1.3923 -0.9805 3086805 TimTec1_007736 Cc1cccc(Nc2nc(cs2)c3ccc(F)cc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P15 compound treatment 177771.0 20500.0 0.48 140534.0 12300.0 0.34 148768.0 2419.01118304901 0.0590121563897958 0.5088 0.8583 3211961 TimTec1_007737 O=C(C1CC1)c2cn(Cc3ccccc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P16 compound treatment 160447.0 3190.0 0.08 172067.0 43800.0 1.09 131316.0 -15032.988816951 -0.388854387024078 0.4522 0.3888 3086806 TimTec1_007738 Cc1ccc(cc1)c2nn(CCC#N)cc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P17 compound treatment 191543.0 34300.0 0.77 133966.0 5710.0 0.16 146581.0 232.011183049006 0.00570050240300444 0.5441 0.6876 3211962 TimTec1_007739 COc1cc(OC)c(cc1OC)C(=O)NCC2CCCO2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P18 compound treatment 185685.0 28400.0 0.65 138516.0 10300.0 0.29 139107.0 -7241.98881695099 -0.182407678344429 0.437 0.5939 1878712 TimTec1_007740 CC1=C(C)CC(C(C1)C(=O)O)C(=O)N2CCN(Cc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P19 compound treatment 157618.0 357.0 0.01 105442.0 -22800.0 -0.72 123644.0 -22704.988816951 -0.603364067765767 -0.7614 -0.8076 1288850 TimTec1_007741 O=C(Nc1ccc2OCOc2c1)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P20 compound treatment 195156.0 37900.0 0.85 144193.0 15900.0 0.44 156366.0 10017.011183049 0.23848013751445 0.8791 0.8945 3211963 TimTec1_007742 Clc1ccc(NC(=O)NCC2CCCO2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P21 compound treatment 178878.0 21600.0 0.51 123605.0 -4650.0 -0.14 143025.0 -3323.98881695099 -0.0826336685791664 0.165 0.311 3086807 TimTec1_007743 CCCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P22 compound treatment 176593.0 19300.0 0.46 175667.0 47400.0 1.17 160252.0 13903.011183049 0.326973763547533 1.1271 0.8689 1454174 TimTec1_007744 O=C(Cn1cnc2ccccc2c1=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P23 mock treatment 165680.0 8420.0 0.2 144127.0 15900.0 0.43 149487.0 3138.01118304901 0.0763737211000321 0.4134 0.8494 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2084 P24 mock treatment 168876.0 11600.0 0.28 151715.0 23500.0 0.63 160419.0 14070.011183049 0.330728669583406 0.714 0.9378 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A01 compound treatment 106964.0 -50300.0 -1.48 89750.0 -38500.0 -1.31 115731.0 -30617.988816951 -0.837320535654143 -2.095 -0.9755 3086808 TimTec1_007745 CCC(=O)c1cc(c2nc3ccccc3n2C)n(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A02 compound treatment 145137.0 -12100.0 -0.31 127371.0 -887.0 -0.03 142234.0 -4114.98881695099 -0.102567069615564 -0.2554 -0.7708 3211964 TimTec1_007746 COC(=O)C1=C(C)OC(=C(C#N)C21C(=O)N(C)c3ccccc32)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A03 compound treatment 130114.0 -27100.0 -0.74 142468.0 14200.0 0.39 126999.0 -19349.988816951 -0.508127600149496 -0.4936 -0.5046 3211965 TimTec1_007747 OC(=O)C1C2OC3(CN(C(=O)C13)c4ccc(Cl)c(F)c4)C=C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A04 compound treatment 147805.0 -9460.0 -0.24 116656.0 -11600.0 -0.35 142951.0 -3397.98881695099 -0.0844940459022462 -0.3923 -0.8998 3086809 TimTec1_007748 CN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A05 compound treatment 172351.0 15100.0 0.36 156105.0 27800.0 0.73 175625.0 29276.011183049 0.657007738488752 1.0099 0.964 3211966 TimTec1_007749 Cc1ccccc1c2nc3cc(NC(=O)C4CC4)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A06 compound treatment 109814.0 -47400.0 -1.39 96979.0 -31300.0 -1.03 109005.0 -37343.988816951 -1.04722574192187 -1.9986 -0.9901 3086810 TimTec1_007750 Oc1nc2ccccc2cc1c3noc(n3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A07 compound treatment 132515.0 -24700.0 -0.67 132713.0 4460.0 0.13 143553.0 -2795.98881695099 -0.0693861114868091 -0.3522 -0.5154 1670347 TimTec1_007751 CCOC(=O)c1cnc2c(Cl)cccc2c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A08 compound treatment 166148.0 8890.0 0.22 146597.0 18300.0 0.5 162456.0 16107.011183049 0.37621682371462 0.6295 0.9529 3211967 TimTec1_007752 Clc1ccccc1c2ccc(o2)C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A09 compound treatment 185654.0 28400.0 0.65 149376.0 21100.0 0.57 167225.0 20876.011183049 0.480502410121974 0.9818 0.9925 1861788 TimTec1_007753 O=C(COc1ccccc1)Nc2ccccc2N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A10 compound treatment 115129.0 -42100.0 -1.21 131830.0 3570.0 0.1 116410.0 -29938.988816951 -0.816709971058581 -1.1093 -0.7593 1428766 TimTec1_007754 COc1ccc2oc(=O)c(cc2c1)C(=O)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A11 compound treatment 179000.0 21700.0 0.51 132213.0 3960.0 0.11 150507.0 4158.01118304901 0.100865070782561 0.4172 0.7861 3086811 TimTec1_007755 CCN(CC)C(=O)Cn1cc(C(=O)CC)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A12 compound treatment 205550.0 48300.0 1.05 133932.0 5670.0 0.16 156095.0 9746.01118304901 0.232227634102785 0.8337 0.7663 3211968 TimTec1_007756 Cc1cc(C)n(n1)c2nc3ccccc3[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A13 compound treatment 106345.0 -50900.0 -1.51 94922.0 -33300.0 -1.11 126083.0 -20265.988816951 -0.53390464999524 -1.8164 -0.9347 3086812 TimTec1_007757 CCCC(=O)Nc1ccc2C(=O)OCc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A14 compound treatment 185538.0 28300.0 0.65 146426.0 18200.0 0.49 175879.0 29530.011183049 0.662208136229945 1.0424 0.992 1600399 TimTec1_007758 CC1CN(C)CC(C)C1(O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A15 compound treatment 140495.0 -16800.0 -0.44 126905.0 -1350.0 -0.04 137072.0 -9276.98881695099 -0.235276597537964 -0.4131 -0.8242 1787715 TimTec1_007759 O=C(Cn1cc(C#N)c2ccccc12)N3CCc4ccccc4C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A16 compound treatment 148638.0 -8620.0 -0.22 122831.0 -5430.0 -0.16 144854.0 -1494.98881695099 -0.0369409159558066 -0.2417 -0.8766 3086813 TimTec1_007760 COc1ccccc1NC(CC(=O)c2ccccc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A17 compound treatment 151730.0 -5530.0 -0.14 128708.0 450.0 0.01 148643.0 2294.01118304901 0.0559855195495104 -0.0412 -0.2714 3211969 TimTec1_007761 CCc1cc2c(ncnc2s1)N3CCN(CC3)c4nc(C)cc(C)n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A18 compound treatment 218524.0 61300.0 1.29 190846.0 62600.0 1.47 238398.0 92049.011183049 1.74273315206871 2.6014 0.9924 1862419 TimTec1_007762 O=C(Cc1ccccc1)Nc2ccccc2N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A19 compound treatment 115743.0 -41500.0 -1.19 92487.0 -35800.0 -1.2 115525.0 -30823.988816951 -0.843594007786429 -1.865 -0.9885 1358875 TimTec1_007763 CC1(C)C2(C)CCC1(CC2=O)C(=O)NC3CC(C)(C)NC(C)(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A20 compound treatment 145379.0 -11900.0 -0.31 123579.0 -4680.0 -0.14 143914.0 -2434.98881695099 -0.0603552498855632 -0.2922 -0.8531 1449265 TimTec1_007764 Cc1ccc(NC(=O)COC(=O)c2cccs2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A21 compound treatment 184449.0 27200.0 0.63 160752.0 32500.0 0.84 167288.0 20939.011183049 0.481859773179099 1.1256 0.9751 3211970 TimTec1_007765 Cc1cc(NC(=O)Cc2cccc3ccccc23)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A22 compound treatment 127107.0 -30200.0 -0.83 107620.0 -20600.0 -0.65 114798.0 -31550.988816951 -0.865810585729847 -1.3532 -0.9928 1377950 TimTec1_007766 Cc1cc(N)cc2nc([nH]c12)c3ccc(N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A23 mock treatment 225485.0 68200.0 1.41 156272.0 28000.0 0.74 173820.0 27471.011183049 0.619825606806412 1.5972 0.9354 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 A24 mock treatment 174732.0 17500.0 0.41 134495.0 6240.0 0.18 156042.0 9693.01118304901 0.231003565226101 0.4744 0.9379 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B01 compound treatment 128660.0 -28600.0 -0.78 117199.0 -11100.0 -0.33 118426.0 -27922.988816951 -0.756119509389174 -1.0813 -0.9501 1095008 TimTec1_007767 Cn1c(nc2c(=O)n(C)c(=O)[nH]c12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B02 compound treatment 142265.0 -15000.0 -0.39 110752.0 -17500.0 -0.54 126220.0 -20128.988816951 -0.530038707029487 -0.8463 -0.9903 3211971 TimTec1_007768 CC(C)(C)C(=O)COC(=O)c1cccc(NC(=O)c2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B03 compound treatment 147430.0 -9830.0 -0.25 127503.0 -755.0 -0.02 137509.0 -8839.98881695099 -0.223861916976251 -0.2879 -0.8508 3086814 TimTec1_007769 O=C(Cc1cccs1)Nc2nnc(Cc3ccccc3)s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B04 compound treatment 161323.0 4060.0 0.1 88961.0 -39300.0 -1.34 139362.0 -6986.98881695099 -0.175833920615743 -0.8167 -0.6032 3211972 TimTec1_007770 Cc1cc(nn1CC(=O)NCc2cccs2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B05 compound treatment 136101.0 -21200.0 -0.56 109560.0 -18700.0 -0.58 118913.0 -27435.988816951 -0.741616644825988 -1.091 -0.9921 1280407 TimTec1_007771 Cc1ccccc1OCC(=O)Nc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B06 compound treatment 138779.0 -18500.0 -0.49 131482.0 3220.0 0.09 150148.0 3799.01118304901 0.0922635065354849 -0.1755 -0.3469 1150838 TimTec1_007772 CCc1cccc(C)c1NC(=O)COC(=O)C2CN(C(=O)C2)c3ccc(OC(C)C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B07 compound treatment 164894.0 7630.0 0.19 140228.0 12000.0 0.33 156068.0 9719.01118304901 0.231604103182118 0.4332 0.9713 3086815 TimTec1_007773 O=C(NCCN1CCCCC1)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B08 compound treatment 172844.0 15600.0 0.37 138743.0 10500.0 0.29 155955.0 9606.01118304901 0.228993353561838 0.5155 0.9815 3211973 TimTec1_007774 CCCNC(=O)C1CCN(CC1)C(=O)c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B09 compound treatment 144910.0 -12400.0 -0.32 125414.0 -2840.0 -0.08 134865.0 -11483.988816951 -0.293446354200631 -0.4024 -0.91 1292787 TimTec1_007775 O=C(COc1ccccc1)N2CCN(Cc3ccccn3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B10 compound treatment 150242.0 -7020.0 -0.18 124548.0 -3710.0 -0.11 140458.0 -5890.98881695099 -0.147707676533831 -0.2516 -0.9813 1281347 TimTec1_007776 COC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B11 compound treatment 175153.0 17900.0 0.42 130770.0 2510.0 0.07 163468.0 17119.011183049 0.398603052333887 0.5162 0.8811 3086816 TimTec1_007777 O=C(NCCC1=CCCCC1)c2cnsn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B12 compound treatment 176421.0 19200.0 0.45 141068.0 12800.0 0.35 170176.0 23827.011183049 0.543528946728256 0.7794 0.9857 1285189 TimTec1_007778 CCOC(=O)c1nc2sc3CC(C)CCc3c2c(=O)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B13 compound treatment 129910.0 -27400.0 -0.74 106140.0 -22100.0 -0.7 119965.0 -26383.988816951 -0.710463412611178 -1.2443 -0.9997 3211974 TimTec1_007779 Clc1ccc(CNc2ccc3OCCOc3c2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B14 compound treatment 142732.0 -14500.0 -0.38 114100.0 -14200.0 -0.43 122479.0 -23869.988816951 -0.636971559046845 -0.8373 -0.9747 1677544 TimTec1_007780 O=C(Cn1cnc2sc3CCCCc3c2c1=O)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B15 compound treatment 130785.0 -26500.0 -0.72 116610.0 -11600.0 -0.35 135545.0 -10803.988816951 -0.275430154884689 -0.778 -0.9186 3211975 TimTec1_007781 CCCOC(=O)Cn1cnc2sc(C)c(C)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B16 compound treatment 152006.0 -5250.0 -0.13 116758.0 -11500.0 -0.35 125981.0 -20367.988816951 -0.536785383303182 -0.5882 -0.8996 3211976 TimTec1_007782 CCC(Oc1ccccc1)C(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B17 compound treatment 133768.0 -23500.0 -0.63 112776.0 -15500.0 -0.48 114610.0 -31738.988816951 -0.871575262792274 -1.1432 -0.9711 3086817 TimTec1_007783 COC(=O)c1cc(on1)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B18 compound treatment 155690.0 -1570.0 -0.04 151619.0 23400.0 0.62 158238.0 11889.011183049 0.28137988053125 0.4998 0.7293 1678690 TimTec1_007784 COc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B19 compound treatment 158409.0 1150.0 0.03 133056.0 4800.0 0.14 153857.0 7508.01118304901 0.180179360071965 0.1995 0.8749 1600545 TimTec1_007785 COc1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B20 compound treatment 160456.0 3200.0 0.08 135016.0 6760.0 0.19 141349.0 -4999.98881695099 -0.12499415060878 0.0839 0.3469 1255438 TimTec1_007786 Clc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B21 compound treatment 169208.0 11900.0 0.29 155148.0 26900.0 0.71 161373.0 15024.011183049 0.352104102319326 0.7789 0.9244 3086818 TimTec1_007787 CCN1C=C(C(C(=C1)C(=O)OC)c2ccc(Cl)cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B22 compound treatment 141304.0 -16000.0 -0.42 126990.0 -1270.0 -0.04 141939.0 -4409.98881695099 -0.110028057032833 -0.3265 -0.7518 3086862 TimTec1_007788 CCc1cccc(CC)c1NC(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B23 mock treatment 238731.0 81500.0 1.63 195101.0 66800.0 1.55 227147.0 80798.011183049 1.57361089170534 2.7474 0.9998 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 B24 mock treatment 169463.0 12200.0 0.29 134273.0 6020.0 0.17 168968.0 22619.011183049 0.517865023313842 0.567 0.9156 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C01 compound treatment 164354.0 7090.0 0.17 155694.0 27400.0 0.72 143675.0 -2673.98881695099 -0.0663317143637979 0.4788 0.6419 1318228 TimTec1_007789 Cc1cc(C)c(NC(=O)c2ccncc2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C02 compound treatment 162768.0 5510.0 0.14 95537.0 -32700.0 -1.08 129314.0 -17034.988816951 -0.443718858528002 -0.8035 -0.682 3086863 TimTec1_007790 Clc1ccc(c2csc(Nc3ncccn3)n2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C03 compound treatment 154635.0 -2630.0 -0.07 116124.0 -12100.0 -0.37 139966.0 -6382.98881695099 -0.16030807465179 -0.3437 -0.8431 3086864 TimTec1_007791 CCCN1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C04 compound treatment 152687.0 -4570.0 -0.12 118784.0 -9470.0 -0.29 141036.0 -5312.98881695099 -0.132957771215687 -0.3082 -0.9194 3086865 TimTec1_007792 OCCNc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C05 compound treatment 193687.0 36400.0 0.82 143871.0 15600.0 0.43 180460.0 34111.011183049 0.754676590089678 1.1552 0.9687 3086866 TimTec1_007793 CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2cccs2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C06 compound treatment 171664.0 14400.0 0.34 145012.0 16800.0 0.46 171031.0 24682.011183049 0.561580686691562 0.7872 0.9814 3086867 TimTec1_007794 OC1=C(C(N(Cc2ccccc2)C1=O)c3cccnc3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C07 compound treatment 148454.0 -8810.0 -0.23 105157.0 -23100.0 -0.73 135928.0 -10420.988816951 -0.26531959838757 -0.7074 -0.8705 1136666 TimTec1_007795 O=C1OCCC1Sc2cccc3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C08 compound treatment 198967.0 41700.0 0.92 159777.0 31500.0 0.82 186601.0 40252.011183049 0.874829534977619 1.5108 0.9988 3212034 TimTec1_007796 CC(C)C(=O)Nc1nnc(s1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C09 compound treatment 188747.0 31500.0 0.72 167306.0 39000.0 0.99 186744.0 40395.011183049 0.877577184407876 1.4918 0.9917 3212035 TimTec1_007797 CCC(=O)N1CCN(CC1)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C10 compound treatment 140650.0 -16600.0 -0.44 161103.0 32800.0 0.85 131667.0 -14681.988816951 -0.379313818729565 0.0194 0.0189 3086868 TimTec1_007798 COc1ccc2oc(=O)c(cc2c1)C(=O)NC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C11 compound treatment 174937.0 17700.0 0.42 151925.0 23700.0 0.63 166264.0 19915.011183049 0.459732464933169 0.8714 0.9836 3212036 TimTec1_007799 Cc1cc(C)c(C(=O)N)c(NCCc2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C12 compound treatment 174294.0 17000.0 0.4 141959.0 13700.0 0.38 170423.0 24074.011183049 0.548753446164342 0.7684 0.986 1098140 TimTec1_007800 O=S(=O)(N1CN2CCN(C2)C1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C13 compound treatment 150061.0 -7200.0 -0.18 152845.0 24600.0 0.65 169072.0 22723.011183049 0.520081882023389 0.5717 0.6684 3212037 TimTec1_007801 Clc1ccccc1NC(=O)Cn2c(=O)oc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C14 compound treatment 147139.0 -10100.0 -0.26 99843.0 -28400.0 -0.92 125154.0 -21194.988816951 -0.560219119373918 -1.007 -0.9063 1203605 TimTec1_007802 CCC(=O)OC1(CC(C)N(C)CC1C)c2cccc(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C15 compound treatment 139651.0 -17600.0 -0.46 121815.0 -6440.0 -0.19 139583.0 -6765.98881695099 -0.170145787312902 -0.4769 -0.8993 3212038 TimTec1_007803 COC(=O)Cn1cc(C#N)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C16 compound treatment 170122.0 12900.0 0.31 134310.0 6050.0 0.17 146939.0 590.011183049006 0.0144795565567522 0.2858 0.8082 3086869 TimTec1_007804 CC(C)C(=O)Nc1ccc2nn(nc2c1)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C17 compound treatment 192428.0 35200.0 0.79 127663.0 -595.0 -0.02 146640.0 291.011183049006 0.00714874705488994 0.4517 0.5698 1546820 TimTec1_007805 O=C(N1CCN(CC1)C2CCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C18 compound treatment 155728.0 -1530.0 -0.04 145769.0 17500.0 0.48 171855.0 25506.011183049 0.578890311323242 0.5875 0.7821 1186833 TimTec1_007806 NC(=O)c1c(NC(=O)c2ccccc2)sc3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C19 compound treatment 206196.0 48900.0 1.06 182689.0 54400.0 1.31 244342.0 97993.011183049 1.82836722073452 2.4279 0.9751 1584588 TimTec1_007807 CC1CCCN(C1)C(=O)C2(CCC3(C)C(=O)C2)C3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C20 compound treatment 174700.0 17400.0 0.41 135518.0 7260.0 0.21 156880.0 10531.011183049 0.250309732144651 0.5014 0.9556 1147418 TimTec1_007808 Clc1cc(Cl)cc(NC(=O)COC(=O)C2CCCO2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C21 compound treatment 167931.0 10700.0 0.26 150363.0 22100.0 0.59 169224.0 22875.011183049 0.523319397030383 0.7932 0.9537 1448442 TimTec1_007809 COc1ccc(CNCC2COc3ccccc3O2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C22 compound treatment 128474.0 -28800.0 -0.79 119503.0 -8750.0 -0.26 128666.0 -17682.988816951 -0.461642254622219 -0.8729 -0.9189 1413356 TimTec1_007810 OC(=O)c1ccc(cc1O)n2cccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C23 mock treatment 180589.0 23300.0 0.54 150982.0 22700.0 0.61 167433.0 21084.011183049 0.484981884937605 0.9447 0.9958 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 C24 mock treatment 193059.0 35800.0 0.81 164223.0 36000.0 0.92 205292.0 58943.011183049 1.21593350747874 1.6985 0.9848 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D01 compound treatment 118516.0 -38700.0 -1.1 73719.0 -54500.0 -1.99 136558.0 -9790.98881695099 -0.248746000057552 -1.9282 -0.8422 1452042 TimTec1_007811 Clc1cccc(OCCN2CCCC2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D02 compound treatment 148813.0 -8450.0 -0.22 127535.0 -723.0 -0.02 144211.0 -2137.98881695099 -0.0529415916448179 -0.1676 -0.7493 3212039 TimTec1_007812 COc1ccc(cc1)N2CC(CC2=O)C(=O)OC(C)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D03 compound treatment 144498.0 -12800.0 -0.33 155968.0 27700.0 0.73 132309.0 -14039.988816951 -0.361923507562066 0.0207 0.0235 3212040 TimTec1_007813 O=C(CS(=O)(=O)Cc1ccccc1)N2CCCc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D04 compound treatment 151011.0 -6250.0 -0.16 125092.0 -3170.0 -0.09 134576.0 -11772.988816951 -0.301128675845238 -0.3193 -0.9046 1438278 TimTec1_007814 CN(C1CCCCC1)C(=O)c2cc3nc(cc(C)n3n2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D05 compound treatment 208010.0 50700.0 1.1 159937.0 31700.0 0.82 180693.0 34344.011183049 0.75931377591628 1.5465 0.9868 3212041 TimTec1_007815 O=C(NCCC1=CCCCC1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D06 compound treatment 125309.0 -32000.0 -0.88 114218.0 -14000.0 -0.43 129364.0 -16984.988816951 -0.442339259103948 -1.0138 -0.9408 3212042 TimTec1_007816 Cc1cccc(NC(=O)C2CN(C(=O)C2)c3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D07 compound treatment 147598.0 -9660.0 -0.25 123057.0 -5200.0 -0.15 145012.0 -1336.98881695099 -0.0330195609940741 -0.2513 -0.8547 3086870 TimTec1_007817 CC(=O)Nc1ccc(cc1)c2nc3ccccc3c(=O)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D08 compound treatment 202658.0 45400.0 1.0 149609.0 21400.0 0.57 162714.0 16365.011183049 0.381937295274105 1.1265 0.9305 1679774 TimTec1_007818 O=C(Nc1ccc2oc(nc2c1)c3ccncc3)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D09 compound treatment 192463.0 35200.0 0.79 150517.0 22300.0 0.6 170794.0 24445.011183049 0.556586176586468 1.1237 0.9875 3086871 TimTec1_007819 c1nnnn1c2ccccc2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D10 compound treatment 161451.0 4190.0 0.1 136130.0 7870.0 0.22 140926.0 -5422.98881695099 -0.13576044961143 0.1094 0.3907 1121757 TimTec1_007820 CC(C)OC(=O)C(C)n1cnc2sc(cc2c1=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D11 compound treatment 245721.0 88500.0 1.74 195089.0 66800.0 1.55 230130.0 83781.011183049 1.61938015869657 2.8375 0.9989 3086872 TimTec1_007821 COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D12 compound treatment 170773.0 13500.0 0.32 147059.0 18800.0 0.51 172048.0 25699.011183049 0.582932272066641 0.8179 0.9743 3212043 TimTec1_007822 Clc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D13 compound treatment 107224.0 -50000.0 -1.47 78627.0 -49600.0 -1.77 99908.0 -46440.988816951 -1.34885256165871 -2.6539 -0.9933 3086873 TimTec1_007823 COc1cc(CNc2ccc3OCCOc3c2)ccc1OCC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D14 compound treatment 153603.0 -3660.0 -0.09 130430.0 2170.0 0.06 144843.0 -1505.98881695099 -0.0372140738477005 -0.0386 -0.3289 1309609 TimTec1_007824 Cc1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D15 compound treatment 175179.0 17900.0 0.42 129928.0 1670.0 0.05 160004.0 13655.011183049 0.321390389978153 0.4581 0.8577 1697737 TimTec1_007825 O=c1n(CCc2ccccc2)cnc3sc4CCCCc4c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D16 compound treatment 154632.0 -2630.0 -0.07 132525.0 4270.0 0.12 136170.0 -10178.988816951 -0.258944813963318 -0.1173 -0.3993 1880627 TimTec1_007826 COc1ccc(NC(=O)C2CCCO2)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D17 compound treatment 192000.0 34700.0 0.78 144043.0 15800.0 0.43 163246.0 16897.011183049 0.393704218892175 0.9296 0.9505 3212044 TimTec1_007827 OC1=C(C(N(CCc2c[nH]c3ccccc23)C1=O)c4ccccn4)C(=O)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D18 compound treatment 167338.0 10100.0 0.24 145703.0 17400.0 0.48 153740.0 7391.01118304901 0.177437884629867 0.5177 0.9196 3086874 TimTec1_007828 Cc1ccc(cc1C)c2csc3nc[nH]c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D19 compound treatment 134097.0 -23200.0 -0.62 101641.0 -26600.0 -0.86 119247.0 -27101.988816951 -0.731699899788418 -1.2771 -0.9915 1471052 TimTec1_007829 CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D20 compound treatment 166938.0 9680.0 0.23 111254.0 -17000.0 -0.53 130716.0 -15632.988816951 -0.405217027527659 -0.4029 -0.5715 3086875 TimTec1_007830 Nc1c(c2nc3ccccc3s2)c4nc(C#N)c(C#N)nc4n1c5ccc(Cl)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D21 compound treatment 176639.0 19400.0 0.46 145318.0 17100.0 0.47 151673.0 5324.01118304901 0.128665092019583 0.6066 0.9128 3212045 TimTec1_007831 COC(=O)C1=CN(C=C(C1c2cccs2)C(=O)OC)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D22 compound treatment 166614.0 9350.0 0.23 144707.0 16400.0 0.45 150874.0 4525.01118304901 0.109637715922088 0.454 0.8805 3212046 TimTec1_007832 CCCNC(=O)c1ccccc1NC(=O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D23 mock treatment 266694.0 109000.0 2.05 230555.0 102000.0 2.15 255982.0 109633.011183049 1.98914611367621 3.5772 0.9995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 D24 mock treatment 180873.0 23600.0 0.55 165896.0 37600.0 0.96 174113.0 27764.011183049 0.625888418679315 1.2318 0.9703 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E01 compound treatment 106378.0 -50900.0 -1.5 91883.0 -36400.0 -1.22 108403.0 -37945.988816951 -1.06653782387237 -2.1907 -0.9899 3086876 TimTec1_007833 O=C(CSc1nncc2ccccc12)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E02 compound treatment 142224.0 -15000.0 -0.39 131671.0 3410.0 0.1 136994.0 -9354.98881695099 -0.237317564761763 -0.3075 -0.655 3212047 TimTec1_007834 C(Cc1ccccc1)Nc2nc(cs2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E03 compound treatment 148931.0 -8330.0 -0.21 156919.0 28700.0 0.75 145008.0 -1340.98881695099 -0.0331187854096962 0.2917 0.3731 1261375 TimTec1_007835 CC1CCCCN1C(=O)c2c(C)onc2c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E04 compound treatment 149302.0 -7960.0 -0.2 132476.0 4220.0 0.12 151509.0 5160.01118304901 0.124767580610521 0.0242 0.0903 3212048 TimTec1_007836 Cc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E05 compound treatment 165432.0 8170.0 0.2 139053.0 10800.0 0.3 155345.0 8996.01118304901 0.214867584683595 0.4128 0.9827 3086877 TimTec1_007837 OC(=O)CCC(=O)N1CCNC(=O)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E06 compound treatment 154104.0 -3160.0 -0.08 136879.0 8620.0 0.24 155064.0 8715.01118304901 0.208342046963145 0.2143 0.6507 3212049 TimTec1_007838 C(Cn1c(nc2ccccc12)N3CCCC3)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E07 compound treatment 141884.0 -15400.0 -0.4 125534.0 -2720.0 -0.08 383188.0 236839.011183049 3.30937653853685 1.6322 0.4895 3212050 TimTec1_007839 COc1ccccc1NC(=O)CCSc2cccc3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E08 compound treatment 145776.0 -11500.0 -0.3 120909.0 -7350.0 -0.22 135411.0 -10937.988816951 -0.27897378000853 -0.4591 -0.9923 1217846 TimTec1_007840 COc1ccccc1C(CC(=O)O)c2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E09 compound treatment 177609.0 20300.0 0.48 140626.0 12400.0 0.34 160971.0 14622.011183049 0.343112318561655 0.6721 0.9869 3212051 TimTec1_007841 CC(Sc1ccc(C)cc1)C(=O)N2CCC(CC2)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E10 compound treatment 133042.0 -24200.0 -0.65 112778.0 -15500.0 -0.48 122746.0 -23602.988816951 -0.629244386167742 -1.0154 -0.9913 1340156 TimTec1_007842 CC(OC(=O)c1cc(C)nc2ccccc12)C(=O)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E11 compound treatment 166492.0 9230.0 0.22 146219.0 18000.0 0.49 161401.0 15052.011183049 0.352729558794702 0.615 0.9567 3212052 TimTec1_007843 CCOc1ccc(cc1)C2C3=C(CCCC3=O)N(CC)C4=C2C(=O)CCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E12 compound treatment 178015.0 20800.0 0.49 144734.0 16500.0 0.45 170706.0 24357.011183049 0.554729860893735 0.8615 0.9963 3086878 TimTec1_007844 CC(=O)N1CCn2c1nc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E13 compound treatment 120177.0 -37100.0 -1.04 121327.0 -6930.0 -0.21 129656.0 -16692.988816951 -0.434292031386223 -0.9726 -0.8463 3212053 TimTec1_007845 Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E14 compound treatment 117268.0 -40000.0 -1.14 134370.0 6110.0 0.17 130298.0 -16050.988816951 -0.416656787235557 -0.7969 -0.6514 1631753 TimTec1_007846 CC(C)N(C(=O)Cn1nnc2ccccc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E15 compound treatment 152411.0 -4850.0 -0.12 142727.0 14500.0 0.4 156405.0 10056.011183049 0.239379062059753 0.2974 0.6185 3212054 TimTec1_007847 CN(C)C(=O)C1=C(C)NC(=O)NC1c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E16 compound treatment 154543.0 -2720.0 -0.07 135398.0 7140.0 0.2 151613.0 5264.01118304901 0.127239650336793 0.1505 0.6065 3212055 TimTec1_007848 O=C(Nc1ccc2oc(nc2c1)c3cccnc3)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E17 compound treatment 165902.0 8640.0 0.21 152034.0 23800.0 0.63 162066.0 15717.011183049 0.367552229151968 0.6994 0.9176 1557418 TimTec1_007849 CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E18 compound treatment 155472.0 -1790.0 -0.04 132670.0 4410.0 0.13 154335.0 7986.01118304901 0.19135834087926 0.1573 0.6739 3212115 TimTec1_007850 CC(c1ccccc1F)n2cc(nn2)C(=O)NCCCn3ccc(C)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E19 compound treatment 152733.0 -4530.0 -0.11 134940.0 6680.0 0.19 156569.0 10220.011183049 0.24315672945944 0.1835 0.5583 3086879 TimTec1_007851 Cc1ccc(cc1)c2csc(CC(=O)N)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E20 compound treatment 125604.0 -31700.0 -0.87 137555.0 9300.0 0.26 141675.0 -4673.98881695099 -0.116717463689986 -0.4217 -0.4584 3212116 TimTec1_007852 NC1=C(C(=O)CN1c2ccccc2)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E21 compound treatment 176330.0 19100.0 0.45 148134.0 19900.0 0.54 161152.0 14803.011183049 0.347163640792313 0.7701 0.9851 3086880 TimTec1_007853 FC(F)(F)c1cccc(NC(=O)CC2COc3ccccc3O2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E22 compound treatment 139585.0 -17700.0 -0.47 139886.0 11600.0 0.32 141468.0 -4880.98881695099 -0.121970817182294 -0.1528 -0.2633 3212117 TimTec1_007854 Cc1cc(Nc2ccc(O)cc2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E23 mock treatment 284999.0 128000.0 2.3 225594.0 97300.0 2.08 288187.0 141838.011183049 2.39162057932415 3.9087 0.9983 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 E24 mock treatment 166060.0 8800.0 0.21 138739.0 10500.0 0.29 167472.0 21123.011183049 0.485821155125427 0.5729 0.9452 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F01 compound treatment 129335.0 -27900.0 -0.76 108821.0 -19400.0 -0.61 121576.0 -24772.988816951 -0.663215407507013 -1.174 -0.9957 3212118 TimTec1_007855 Fc1cnc(Nc2ccc3OCOc3c2)nc1Nc4ccc5OCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F02 compound treatment 138595.0 -18700.0 -0.49 111076.0 -17200.0 -0.53 115678.0 -30670.988816951 -0.838933670444475 -1.0772 -0.9706 1530427 TimTec1_007856 O=S1(=O)CC(C(C1)N2CCCCC2)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F03 compound treatment 162809.0 5550.0 0.14 134186.0 5930.0 0.17 155245.0 8896.01118304901 0.212546664113896 0.2985 0.9839 3212119 TimTec1_007857 O=C(CS(=O)(=O)Cc1ccccc1)Nc2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F04 compound treatment 157730.0 469.0 0.01 132973.0 4720.0 0.13 129958.0 -16390.988816951 -0.425986476908369 -0.1615 -0.3615 1445255 TimTec1_007858 Cc1sc2ncn(Cc3ccccc3C)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F05 compound treatment 158441.0 1180.0 0.03 108756.0 -19500.0 -0.61 113113.0 -33235.988816951 -0.917767226860021 -0.8656 -0.7849 3212120 TimTec1_007859 CC(C)(C)c1ccc(cc1)C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F06 compound treatment 150224.0 -7040.0 -0.18 124883.0 -3370.0 -0.1 144442.0 -1906.98881695099 -0.0471854704309738 -0.1881 -0.8942 3086881 TimTec1_007860 O=C(Nc1nc2ccccc2s1)C3CN(C(=O)C3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F07 compound treatment 186533.0 29300.0 0.67 146844.0 18600.0 0.5 171888.0 25539.011183049 0.579581755290913 1.013 0.9933 1530603 TimTec1_007861 COc1ccc(cc1)c2nc3cc(Cl)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F08 compound treatment 182316.0 25100.0 0.58 141881.0 13600.0 0.38 162984.0 16635.011183049 0.387914065680882 0.7765 0.9788 3212121 TimTec1_007862 CCN1CCN(CC1)c2ccc(NC(=O)C(C)C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F09 compound treatment 177098.0 19800.0 0.47 142865.0 14600.0 0.4 148550.0 2201.01118304901 0.0537321047175314 0.5325 0.8613 3086882 TimTec1_007863 Cc1cc(NC(=O)COC(=O)c2ccccn2)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F10 compound treatment 160080.0 2820.0 0.07 143327.0 15100.0 0.41 153995.0 7646.01118304901 0.183410264826755 0.3852 0.8407 1672981 TimTec1_007864 CCOC(=O)c1sc2ncn(C(C)C(=O)OCc3ccccc3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F11 compound treatment 165951.0 8690.0 0.21 131901.0 3640.0 0.1 160824.0 14475.011183049 0.339818657943938 0.3783 0.9151 3086883 TimTec1_007865 CN1CCCC(C1)OC(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F12 compound treatment 174255.0 17000.0 0.4 128766.0 508.0 0.01 173216.0 26867.011183049 0.607294068758321 0.5918 0.8118 3212122 TimTec1_007866 NC(=O)c1cnn2c(cc(nc12)c3ccc(F)cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F13 compound treatment 122652.0 -34600.0 -0.97 90323.0 -37900.0 -1.28 107233.0 -39115.988816951 -1.10432634389113 -1.9369 -0.9933 1446085 TimTec1_007867 O=C(CCc1ccccc1)NCCc2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F14 compound treatment 151295.0 -5970.0 -0.15 133065.0 4810.0 0.14 134681.0 -11667.988816951 -0.298335760611722 -0.1806 -0.4995 3212123 TimTec1_007868 CCOC(=O)c1cnc2ccc(F)cc2c1NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F15 compound treatment 145774.0 -11500.0 -0.3 118048.0 -10200.0 -0.31 132983.0 -13365.988816951 -0.343749312030935 -0.5478 -0.998 1185524 TimTec1_007869 COc1ccc(CCNc2nccc(=O)[nH]2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F16 compound treatment 136510.0 -20800.0 -0.55 119801.0 -8460.0 -0.25 123379.0 -22969.988816951 -0.610984024945418 -0.8182 -0.9492 3086884 TimTec1_007870 O=C(Nc1nncs1)C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F17 compound treatment 174674.0 17400.0 0.41 143655.0 15400.0 0.42 134871.0 -11477.988816951 -0.29328702079487 0.3128 0.4744 3086934 TimTec1_007871 Nc1cc(ccc1NCC2CCCO2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F18 compound treatment 152328.0 -4930.0 -0.12 154553.0 26300.0 0.7 143323.0 -3025.98881695099 -0.0751511236420213 0.2858 0.4024 1657481 TimTec1_007872 Cc1sc2ncnc(NCC(=O)O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F19 compound treatment 158592.0 1330.0 0.03 122750.0 -5510.0 -0.16 142568.0 -3780.98881695099 -0.0941373904424081 -0.1295 -0.6769 1451450 TimTec1_007873 CC1CC(Nc2ccc(C)cc2)c3ccc(C)cc3N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F20 compound treatment 216564.0 59300.0 1.25 152213.0 24000.0 0.64 207422.0 61073.011183049 1.25263171267848 1.8156 0.9638 3086935 TimTec1_007874 COc1ccc2ncc(C(=O)NC3CCCC3)c(Cl)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F21 compound treatment 170117.0 12900.0 0.31 135171.0 6910.0 0.2 156002.0 9653.01118304901 0.230079467555971 0.4239 0.9818 3086936 TimTec1_007875 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(Br)cc3)C(=O)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F22 compound treatment 168007.0 10700.0 0.26 147297.0 19000.0 0.52 159042.0 12693.011183049 0.29965021483244 0.6207 0.954 3086937 TimTec1_007876 CCOC(=O)c1cc(CN2CCOCC2)c(C)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F23 mock treatment 173708.0 16400.0 0.39 123588.0 -4670.0 -0.14 148819.0 2470.01118304901 0.0602463178073218 0.1807 0.4316 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 F24 mock treatment 161167.0 3910.0 0.1 124796.0 -3460.0 -0.1 144102.0 -2246.98881695099 -0.0556607374417347 -0.0353 -0.2342 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G01 compound treatment 135387.0 -21900.0 -0.58 129220.0 962.0 0.03 269026.0 122677.011183049 2.15922323382712 0.9251 0.4135 1620505 TimTec1_007877 CCN1CC(C)C(O)(CC1C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G02 compound treatment 155366.0 -1890.0 -0.05 102607.0 -25700.0 -0.82 111721.0 -34627.988816951 -0.961185904361149 -1.0581 -0.8352 3086938 TimTec1_007878 CN(c1nc(cs1)c2cccnc2)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G03 compound treatment 126262.0 -31000.0 -0.85 137125.0 8870.0 0.25 111164.0 -35184.988816951 -0.978687291933218 -0.9145 -0.6913 1423365 TimTec1_007879 COc1ccc(CC(=O)Nc2nccs2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G04 compound treatment 160204.0 2940.0 0.07 154822.0 26600.0 0.7 168669.0 22320.011183049 0.511483770617584 0.7424 0.8521 1877456 TimTec1_007880 COc1cc(OC)c(cc1OC)C(=O)N2CCN(CC2)c3ccccc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G05 compound treatment 225100.0 67800.0 1.4 151657.0 23400.0 0.62 180565.0 34216.011183049 0.756767088251221 1.608 0.9389 3086939 TimTec1_007881 CCOC(=O)Cn1cnc2ccccc2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G06 compound treatment 160201.0 2940.0 0.07 160847.0 32600.0 0.84 175778.0 29429.011183049 0.660141197841879 0.9101 0.8477 3212124 TimTec1_007882 CC(c1ccc(C)cc1)n2cc(nn2)C(=O)NCC3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G07 compound treatment 183298.0 26000.0 0.6 129271.0 1010.0 0.03 173465.0 27116.011183049 0.612465685338057 0.718 0.8357 3086940 TimTec1_007883 Cn1nnc2cc(ccc12)C(=O)NC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G08 compound treatment 197349.0 40100.0 0.89 146852.0 18600.0 0.5 179036.0 32687.011183049 0.726198580933194 1.2253 0.9758 3212125 TimTec1_007884 CC(C(=O)NCCN1CCOCC1)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G09 compound treatment 304674.0 147000.0 2.55 206468.0 78200.0 1.76 356786.0 210437.011183049 3.08682829476917 4.2692 0.9764 3086941 TimTec1_007885 CC(Sc1ccc(Cl)cc1)C(=O)NCc2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G10 compound treatment 129646.0 -27600.0 -0.75 126022.0 -2240.0 -0.07 119734.0 -26614.988816951 -0.717283657148716 -0.8863 -0.8509 1356547 TimTec1_007886 CC(OC(=O)c1ccc2ccccc2n1)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G11 compound treatment 178552.0 21300.0 0.5 141353.0 13100.0 0.36 170480.0 24131.011183049 0.54995799578517 0.8147 0.9861 3086942 TimTec1_007887 O=C(Cn1c(=O)sc2ccccc12)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G12 compound treatment 163075.0 5810.0 0.14 129201.0 943.0 0.03 159804.0 13455.011183049 0.316881366248925 0.281 0.8062 3212126 TimTec1_007888 OC(=O)CCc1c(cc2ccccn12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G13 compound treatment 151151.0 -6110.0 -0.16 123362.0 -4900.0 -0.14 144542.0 -1806.98881695099 -0.044696366577562 -0.199 -0.9174 3086943 TimTec1_007889 Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G14 compound treatment 138752.0 -18500.0 -0.49 127546.0 -712.0 -0.02 133488.0 -12860.988816951 -0.330187445883718 -0.4851 -0.8213 3212127 TimTec1_007890 O(c1ccccc1)c2ccc(cc2)n3cnnn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G15 compound treatment 189410.0 32100.0 0.73 152253.0 24000.0 0.64 145573.0 -775.988816950994 -0.0191292029827272 0.7798 0.8032 3212128 TimTec1_007891 CCCNC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G16 compound treatment 173374.0 16100.0 0.38 137985.0 9730.0 0.27 154934.0 8585.01118304901 0.205319170486908 0.497 0.9689 3086944 TimTec1_007892 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(Cl)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G17 compound treatment 189107.0 31800.0 0.72 128581.0 323.0 0.01 142215.0 -4133.98881695099 -0.103047166031562 0.364 0.4976 1141486 TimTec1_007893 COc1ccc(cc1)c2csc(n2)C(=C3CCCCC3)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G18 compound treatment 160496.0 3240.0 0.08 152287.0 24000.0 0.64 170707.0 24358.011183049 0.554750960914105 0.736 0.865 3086945 TimTec1_007894 CC(c1ccc(F)cc1)n2cc(nn2)C(=O)NCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G19 compound treatment 170746.0 13500.0 0.32 130769.0 2510.0 0.07 157017.0 10668.011183049 0.253456278176191 0.3746 0.8983 1848000 TimTec1_007895 Cc1cccc(NC(=O)CSc2ccccn2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G20 compound treatment 175899.0 18600.0 0.44 146425.0 18200.0 0.49 164292.0 17943.011183049 0.416727582409935 0.7797 0.9974 1391065 TimTec1_007896 OC(=O)C1CCCN1c2ncnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G21 compound treatment 210352.0 53100.0 1.14 162942.0 34700.0 0.89 188829.0 42480.011183049 0.917385737362269 1.7029 0.9936 3086946 TimTec1_007897 CCOc1ccc(cc1)c2cnc(N)s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G22 compound treatment 129992.0 -27300.0 -0.74 149332.0 21100.0 0.57 124602.0 -21746.988816951 -0.575937413738377 -0.4336 -0.3951 1231110 TimTec1_007898 Clc1ccc(cc1)C(=O)Cn2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G23 mock treatment 172624.0 15400.0 0.37 154165.0 25900.0 0.69 159615.0 13266.011183049 0.312615156108603 0.7877 0.9402 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 G24 mock treatment 167772.0 10500.0 0.25 139573.0 11300.0 0.32 159895.0 13546.011183049 0.318933670629356 0.5127 0.995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H01 compound treatment 136594.0 -20700.0 -0.55 114062.0 -14200.0 -0.44 127308.0 -19040.988816951 -0.499469660152062 -0.8574 -0.9955 3212129 TimTec1_007899 Oc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H02 compound treatment 161163.0 3900.0 0.1 129224.0 966.0 0.03 140455.0 -5893.98881695099 -0.147784382253977 -0.0137 -0.0765 1270407 TimTec1_007900 CN(C1CCS(=O)(=O)C1)C(=O)c2ccccc2C(=O)N(C)C3CCS(=O)(=O)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H03 compound treatment 201092.0 43800.0 0.96 167936.0 39700.0 1.0 149555.0 3206.01118304901 0.0780115156857038 1.1815 0.8474 3086947 TimTec1_007901 CCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H04 compound treatment 160247.0 2990.0 0.07 132432.0 4170.0 0.12 141938.0 -4410.98881695099 -0.110053373474757 0.048 0.2689 1714833 TimTec1_007902 COC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H05 compound treatment 218330.0 61100.0 1.29 163604.0 35300.0 0.91 171250.0 24901.011183049 0.566189543476211 1.5924 0.9526 1510758 TimTec1_007903 Fc1cccc(c1)C(=O)OCCN2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H06 compound treatment 106071.0 -51200.0 -1.52 103956.0 -24300.0 -0.78 112428.0 -33920.988816951 -0.939076782220449 -1.8652 -0.9593 1201896 TimTec1_007904 COc1cccc(c1)C2C3=C(CC(C)(C)CC3=O)NC4=C2C(=O)CC(C)(C)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H07 compound treatment 166083.0 8820.0 0.21 120840.0 -7420.0 -0.22 140022.0 -6326.98881695099 -0.158871783143383 -0.0959 -0.2765 1221015 TimTec1_007905 Clc1ccc(SCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H08 compound treatment 181152.0 23900.0 0.56 125209.0 -3050.0 -0.09 149858.0 3509.01118304901 0.0853005682330175 0.3183 0.5593 3212130 TimTec1_007906 COc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H09 compound treatment 202371.0 45100.0 0.99 157971.0 29700.0 0.78 170514.0 24165.011183049 0.55067630213486 1.3376 0.9741 3212131 TimTec1_007907 COC(=O)c1c(C)n(Cc2ccccc2)c3ccc(O)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H10 compound treatment 168077.0 10800.0 0.26 144451.0 16200.0 0.44 151220.0 4871.01118304901 0.117889381592124 0.4747 0.8995 1197980 TimTec1_007908 CC(C(=O)O)n1cnc2sc(C)c(C)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H11 compound treatment 199618.0 42400.0 0.94 166736.0 38500.0 0.98 199491.0 53142.011183049 1.1138149336236 1.7475 0.9972 3212132 TimTec1_007909 Cn1c(nc2cc(N)ccc12)c3ccc4nc([nH]c4c3)c5ccc(N)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H12 compound treatment 176870.0 19600.0 0.46 164389.0 36100.0 0.92 168212.0 21863.011183049 0.501708105920316 1.0898 0.9489 3086948 TimTec1_007910 OC(=O)CCCn1nc(c2CCCCCc21)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H13 compound treatment 149765.0 -7500.0 -0.19 127188.0 -1070.0 -0.03 134333.0 -12015.988816951 -0.307599999254637 -0.3061 -0.8418 1451319 TimTec1_007911 NC(=O)c1cc(sc1NC(=O)c2ccco2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H14 compound treatment 185479.0 28200.0 0.65 149231.0 21000.0 0.56 168700.0 22351.011183049 0.512145909379999 0.9959 0.9953 3086949 TimTec1_007912 CC1=C(C(c2cccnc2)n3nnnc3N1)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H15 compound treatment 204092.0 46800.0 1.02 182611.0 54400.0 1.31 180626.0 34277.011183049 0.757980980929336 1.7859 0.9767 1397485 TimTec1_007913 CC1CN(Cc2ccc(C#N)cc2Cl)CC(C)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H16 compound treatment 169499.0 12200.0 0.29 141296.0 13000.0 0.36 144813.0 -1535.98881695099 -0.0379591506658527 0.3563 0.7627 3086950 TimTec1_007914 Cc1nn(c2ccc(C)c(C)c2)c3oc(=O)cc(C)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H17 compound treatment 197574.0 40300.0 0.9 157871.0 29600.0 0.77 155969.0 9620.01118304901 0.229316910696391 1.0965 0.9093 3212198 TimTec1_007915 Clc1ccc(cc1)N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H18 compound treatment 958355.0 801000.0 5.99 131351.0 3090.0 0.09 111266.0 -35082.988816951 -0.975476871853451 2.9478 0.4855 1414950 TimTec1_007916 CCc1ccc(cc1)c2csc3ncn(CC(=O)N)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H19 compound treatment 167589.0 10300.0 0.25 112506.0 -15800.0 -0.49 137184.0 -9164.98881695099 -0.232347868281849 -0.2705 -0.4556 1788367 TimTec1_007917 Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)n3cccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H20 compound treatment 196006.0 38700.0 0.86 138720.0 10500.0 0.29 161351.0 15002.011183049 0.35161259586265 0.8709 0.8904 3212199 TimTec1_007918 COc1ccc2ncc(C(=O)N3CCOCC3)c(Cl)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H21 compound treatment 183143.0 25900.0 0.6 125867.0 -2390.0 -0.07 148058.0 1709.01118304901 0.0417880865663234 0.3292 0.5451 3086951 TimTec1_007919 OC(=O)C1CC(=O)N=C(Nc2nc3ccccc3s2)N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H22 compound treatment 170547.0 13300.0 0.32 141800.0 13500.0 0.37 150389.0 4040.01118304901 0.0980400176823324 0.4565 0.9111 3212200 TimTec1_007920 CC(C)(C)NC(=O)c1ccc2snnc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H23 mock treatment 180618.0 23400.0 0.54 164821.0 36600.0 0.93 178966.0 32617.011183049 0.724792555204546 1.2718 0.9772 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 H24 mock treatment 158500.0 1240.0 0.03 137243.0 8990.0 0.25 153807.0 7458.01118304901 0.179008039932446 0.2668 0.8582 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I01 compound treatment 126158.0 -31100.0 -0.86 94000.0 -34300.0 -1.14 126323.0 -20025.988816951 -0.527134666271357 -1.4585 -0.9583 3086952 TimTec1_007921 CC1CN(Cc2ccccc2)C(C)CC1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I02 compound treatment 130033.0 -27200.0 -0.74 127397.0 -861.0 -0.03 129980.0 -16368.988816951 -0.425382120932734 -0.6879 -0.8047 1162910 TimTec1_007922 CNC(=O)c1c(O)c2cccc3CCCn(c1=O)c32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I03 compound treatment 143144.0 -14100.0 -0.37 126556.0 -1700.0 -0.05 139751.0 -6597.98881695099 -0.165827431506688 -0.3369 -0.8284 1008293 TimTec1_007923 CCN(CC)C(=O)c1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I04 compound treatment 154483.0 -2780.0 -0.07 151054.0 22800.0 0.61 150963.0 4614.01118304901 0.111762013350581 0.3763 0.6031 1846984 TimTec1_007924 CCc1nnc(NC(=O)c2sc3nc4CCCCc4cc3c2N)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I05 compound treatment 161826.0 4570.0 0.11 131388.0 3130.0 0.09 140010.0 -6338.98881695099 -0.159179514414318 0.0248 0.1156 1303764 TimTec1_007925 Brc1ccc2ncnc(NCC3CCCO3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I06 compound treatment 145080.0 -12200.0 -0.32 134195.0 5940.0 0.17 152389.0 6040.01118304901 0.145633003943423 -8.0E-4 -0.002 3086953 TimTec1_007926 CC(c1ccc(C)cc1)n2cc(nn2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I07 compound treatment 159786.0 2530.0 0.06 140609.0 12400.0 0.34 161493.0 15144.011183049 0.354783863956915 0.4388 0.8825 3212201 TimTec1_007927 Cn1nnc2cc(ccc12)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I08 compound treatment 152828.0 -4430.0 -0.11 135885.0 7630.0 0.22 150071.0 3722.01118304901 0.0904160004639232 0.1118 0.4316 3212202 TimTec1_007928 CC(C(=O)NCCCn1ccnc1)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I09 compound treatment 156666.0 -595.0 -0.01 131658.0 3400.0 0.1 150716.0 4367.01118304901 0.105863484722477 0.1088 0.7522 3086954 TimTec1_007929 CCC(=O)c1cn(CC(=O)NC2CCCCC2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I10 compound treatment 136686.0 -20600.0 -0.55 158393.0 30100.0 0.79 139361.0 -6987.98881695099 -0.175859678011848 0.0363 0.0372 1690696 TimTec1_007930 COc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I11 compound treatment 188585.0 31300.0 0.71 164219.0 36000.0 0.92 190403.0 44054.011183049 0.947127286003772 1.4902 0.9927 3086955 TimTec1_007931 O=S1(=O)N=C(Nc2nc(cs2)c3ccccc3)c4ccccc41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I12 compound treatment 161936.0 4680.0 0.11 157545.0 29300.0 0.77 168788.0 22439.011183049 0.514024851441483 0.8056 0.8663 3212203 TimTec1_007932 C(c1ccccc1)n2c(nc3ccccc23)C4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I13 compound treatment 329121.0 172000.0 2.83 105347.0 -22900.0 -0.73 141795.0 -4553.98881695099 -0.113675363667218 1.1469 0.3925 1152223 TimTec1_007933 COc1ccc(NC(=O)c2ccco2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I14 compound treatment 152298.0 -4960.0 -0.13 149443.0 21200.0 0.57 159261.0 12912.011183049 0.304610893692103 0.4323 0.6567 3212204 TimTec1_007934 CCOC(=O)C1=C(C)N(CC=C)C(=O)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I15 compound treatment 150983.0 -6280.0 -0.16 152906.0 24600.0 0.66 162918.0 16569.011183049 0.386453998672326 0.5092 0.6552 3212205 TimTec1_007935 COc1cc(C#N)ccc1OCc2nc(no2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I16 compound treatment 151219.0 -6040.0 -0.15 149994.0 21700.0 0.58 154081.0 7732.01118304901 0.185422288894942 0.3553 0.5629 3086956 TimTec1_007936 CCC(=O)Nc1ccc(cc1)c2cc3ccccc3oc2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I17 compound treatment 164829.0 7570.0 0.18 138172.0 9910.0 0.28 159439.0 13090.011183049 0.308637852192625 0.4449 0.9796 1481021 TimTec1_007937 CC1(C)C2CCC(C2)(C(=O)N3CCOCC3)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I18 compound treatment 148851.0 -8410.0 -0.22 140898.0 12600.0 0.35 152400.0 6051.01118304901 0.145893076085489 0.1622 0.3717 1184905 TimTec1_007938 COC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I19 compound treatment 153831.0 -3430.0 -0.09 141489.0 13200.0 0.37 164329.0 17980.011183049 0.417539270857243 0.4024 0.7162 1216188 TimTec1_007939 CC(C)c1cccc(C(C)C)c1NC(=O)Cc2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I20 compound treatment 153803.0 -3460.0 -0.09 135970.0 7710.0 0.22 149736.0 3387.01118304901 0.0823674229890602 0.1228 0.4945 3212206 TimTec1_007940 O=C(OCCNc1nc(nc2ccccc12)c3ccccc3)c4ccncc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I21 compound treatment 165503.0 8240.0 0.2 142755.0 14500.0 0.4 157311.0 10962.011183049 0.26019954452526 0.4965 0.9603 3086957 TimTec1_007941 CC(C)NC(=O)C1(CCOCC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I22 compound treatment 211260.0 54000.0 1.16 172215.0 44000.0 1.1 141363.0 -4985.98881695099 -0.124638339535674 1.2293 0.7687 3212207 TimTec1_007942 CC(c1ccccc1)n2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I23 mock treatment 174076.0 16800.0 0.4 164870.0 36600.0 0.94 175420.0 29071.011183049 0.652804859536783 1.1472 0.9494 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 I24 mock treatment 166585.0 9320.0 0.23 169115.0 40900.0 1.03 175427.0 29078.011183049 0.652948456664662 1.1019 0.8887 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J01 compound treatment 159117.0 1860.0 0.05 120915.0 -7340.0 -0.22 144427.0 -1921.98881695099 -0.0475589778387635 -0.1274 -0.5565 3086958 TimTec1_007943 CC1CCc2cc(F)cc3c(O)c(C(=O)Nc4ccccn4)c(=O)n1c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J02 compound treatment 145982.0 -11300.0 -0.29 109332.0 -18900.0 -0.59 131095.0 -15253.988816951 -0.394873353202277 -0.7376 -0.9599 1219265 TimTec1_007944 NC(=O)Cc1cc2ccccc2n1Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J03 compound treatment 168537.0 11300.0 0.27 128516.0 258.0 0.01 154070.0 7721.01118304901 0.185164998532968 0.2682 0.8151 1539977 TimTec1_007945 COc1ccc(NC2CS(=O)(=O)CC2NCc3ccco3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J04 compound treatment 123101.0 -34200.0 -0.95 92655.0 -35600.0 -1.19 162536.0 16187.011183049 0.37799159061667 -1.0202 -0.6488 1153064 TimTec1_007946 CCC(C(=O)OC)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J05 compound treatment 201648.0 44400.0 0.98 165931.0 37700.0 0.96 152759.0 6410.01118304901 0.154370821667864 1.2061 0.8761 3212208 TimTec1_007947 COc1ccc(cc1)C(=O)OC2CCN(C)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J06 compound treatment 139958.0 -17300.0 -0.46 107824.0 -20400.0 -0.64 123015.0 -23333.988816951 -0.621474313802689 -0.9928 -0.9896 3086959 TimTec1_007948 COC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J07 compound treatment 159659.0 2400.0 0.06 114053.0 -14200.0 -0.44 127281.0 -19067.988816951 -0.500225426334071 -0.506 -0.7598 1262960 TimTec1_007949 COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J08 compound treatment 161217.0 3960.0 0.1 122568.0 -5690.0 -0.17 144616.0 -1732.98881695099 -0.042855487704703 -0.0659 -0.3301 3212209 TimTec1_007950 CCc1ccc(cc1)C(=O)Nc2nnn(CC)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J09 compound treatment 178255.0 21000.0 0.49 146696.0 18400.0 0.5 171746.0 25397.011183049 0.576605478231309 0.9062 0.9974 3086960 TimTec1_007951 Cc1cc(N)n2nc(cc2n1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J10 compound treatment 181382.0 24100.0 0.56 167938.0 39700.0 1.0 162010.0 15661.011183049 0.366306361674966 1.1145 0.9238 1408804 TimTec1_007952 NC(=O)Cn1cnc2sc3CCCc3c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J11 compound treatment 172703.0 15400.0 0.37 143446.0 15200.0 0.42 157921.0 11572.011183049 0.274150881129354 0.6115 0.9862 3086961 TimTec1_007953 COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5cccs5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J12 compound treatment 162541.0 5280.0 0.13 114915.0 -13300.0 -0.41 151266.0 4917.01118304901 0.118985038427753 -0.0918 -0.2068 3087005 TimTec1_007954 C(Nc1ccccn1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J13 compound treatment 176514.0 19300.0 0.45 132958.0 4700.0 0.13 153107.0 6758.01118304901 0.162570207965227 0.4332 0.866 1398714 TimTec1_007955 CCOc1ccc(cc1)c2csc(NC(=O)CC)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J14 compound treatment 165985.0 8720.0 0.21 122147.0 -6110.0 -0.18 154655.0 8306.01118304901 0.198823169086596 0.1324 0.3863 3087006 TimTec1_007956 Clc1ccc(CC(=O)NCCCn2ccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J15 compound treatment 187992.0 30700.0 0.7 133946.0 5690.0 0.16 162961.0 16612.011183049 0.387405322072055 0.7217 0.8833 3087007 TimTec1_007957 CC1(CC1)c2ccccc2NC(=O)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J16 compound treatment 186368.0 29100.0 0.67 107859.0 -20400.0 -0.64 119804.0 -26544.988816951 -0.715215706044253 -0.398 -0.3404 3087008 TimTec1_007958 C(N1CCCCC1)c2cn3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J17 compound treatment 177941.0 20700.0 0.49 142046.0 13800.0 0.38 150938.0 4589.01118304901 0.111165423761382 0.5641 0.9002 1535568 TimTec1_007959 COc1ccccc1OCc2nc(no2)c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J18 compound treatment 177386.0 20100.0 0.47 150910.0 22700.0 0.61 159714.0 13365.011183049 0.314850466295861 0.8049 0.9687 1410331 TimTec1_007960 COc1ccc(CCN2CC(=O)C(=C2N)c3nc4ccccc4s3)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J19 compound treatment 161177.0 3920.0 0.1 118959.0 -9300.0 -0.28 138578.0 -7770.98881695099 -0.196081099468305 -0.2189 -0.6168 3087009 TimTec1_007961 Cc1ccc(O)c(NC(=O)c2cccs2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J20 compound treatment 190127.0 32900.0 0.75 129480.0 1220.0 0.04 180172.0 33823.011183049 0.748936079705117 0.8831 0.8353 3087010 TimTec1_007962 Cc1c(sc2ncn(C)c(=O)c12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J21 compound treatment 194756.0 37500.0 0.84 144691.0 16400.0 0.45 177696.0 31347.011183049 0.699182741999122 1.1479 0.9716 3212210 TimTec1_007963 Cn1c(NC2CC(=O)N(C2=O)c3ccc(Cl)cc3Cl)cc(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J22 compound treatment 180265.0 23000.0 0.54 149371.0 21100.0 0.57 160779.0 14430.011183049 0.338809791627668 0.8332 0.9785 3087011 TimTec1_007964 Cc1c(sc2nc[nH]c(=O)c12)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J23 mock treatment 192332.0 35100.0 0.79 175595.0 47300.0 1.17 185091.0 38742.011183049 0.845678259344565 1.6192 0.9845 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 J24 mock treatment 150023.0 -7240.0 -0.18 113682.0 -14600.0 -0.45 145167.0 -1181.98881695099 -0.029176628873402 -0.3818 -0.7873 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K01 compound treatment 125619.0 -31600.0 -0.87 123394.0 -4860.0 -0.14 116811.0 -29537.988816951 -0.804586327963067 -1.0522 -0.8793 3212211 TimTec1_007965 CC(=O)Nc1ccccc1c2ccc(C)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K02 compound treatment 139576.0 -17700.0 -0.47 121452.0 -6810.0 -0.2 123514.0 -22834.988816951 -0.607100352002407 -0.7368 -0.9304 1741002 TimTec1_007966 Oc1c(C(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(Cc3ccco3)c4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K03 compound treatment 163472.0 6210.0 0.15 148416.0 20200.0 0.54 139977.0 -6371.98881695099 -0.160025903319401 0.3096 0.5272 3087012 TimTec1_007967 O=C(Nc1nncs1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K04 compound treatment 181472.0 24200.0 0.56 132362.0 4100.0 0.12 162463.0 16114.011183049 0.376372150916117 0.6098 0.8878 3212212 TimTec1_007968 CCOc1cc(cc(OCC)c1OCC)c2nc(no2)c3ccc(C)nc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K05 compound treatment 182417.0 25200.0 0.58 137809.0 9550.0 0.27 159875.0 13526.011183049 0.31848271477246 0.6749 0.9425 3087013 TimTec1_007969 CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K06 compound treatment 133080.0 -24200.0 -0.65 111952.0 -16300.0 -0.5 125635.0 -20713.988816951 -0.546572831036425 -0.9827 -0.9941 3212213 TimTec1_007970 Clc1ccccc1Cn2c(=O)oc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K07 compound treatment 217231.0 60000.0 1.27 165405.0 37100.0 0.95 200911.0 54562.011183049 1.139111178608 1.9353 0.9932 1136632 TimTec1_007971 Clc1ccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K08 compound treatment 169840.0 12600.0 0.3 126967.0 -1290.0 -0.04 149848.0 3499.01118304901 0.0850602336844344 0.2018 0.6384 3212214 TimTec1_007972 O=C(NCCCn1ccnc1)c2cc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K09 compound treatment 187758.0 30500.0 0.7 141194.0 12900.0 0.36 162662.0 16313.011183049 0.380785066865376 0.8286 0.9517 3212215 TimTec1_007973 CCC(=O)c1cn(CC(=O)N2CCCC2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K10 compound treatment 131451.0 -25800.0 -0.7 161940.0 33700.0 0.87 126730.0 -19618.988816951 -0.515680176021996 -0.1998 -0.1626 3087014 TimTec1_007974 C=CCc1cccc2cc(C(=O)NCC3CCCO3)c(=O)oc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K11 compound treatment 177756.0 20500.0 0.48 145079.0 16800.0 0.46 163325.0 16976.011183049 0.39544826696157 0.7714 0.9967 1305056 TimTec1_007975 Clc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K12 compound treatment 162659.0 5400.0 0.13 133805.0 5550.0 0.16 162615.0 16266.011183049 0.379743310613875 0.3868 0.8953 3087015 TimTec1_007976 CC(C)OC(=O)Cn1c(=O)oc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K13 compound treatment 156491.0 -770.0 -0.02 141861.0 13600.0 0.38 144605.0 -1743.98881695099 -0.0431290749518644 0.1809 0.4778 3212285 TimTec1_007977 O=C(Cc1ccccc1)N2CCC(CC2)C(=O)NC3CCCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K14 compound treatment 161591.0 4330.0 0.11 134491.0 6230.0 0.18 137988.0 -8360.98881695099 -0.211388968282973 0.0416 0.1407 3087016 TimTec1_007978 CCc1nn2cc(nc2s1)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K15 compound treatment 162740.0 5480.0 0.13 136940.0 8680.0 0.24 165793.0 19444.011183049 0.449508208597144 0.4781 0.9039 3212286 TimTec1_007979 Clc1ccccc1OCC(=O)N2CCc3ccccc3C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K16 compound treatment 177981.0 20700.0 0.49 134282.0 6020.0 0.17 157710.0 11361.011183049 0.269331152567581 0.5349 0.9199 1268638 TimTec1_007980 CCCC(=O)Nc1ccc(cc1)c2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K17 compound treatment 175822.0 18600.0 0.44 130512.0 2250.0 0.06 155310.0 8961.01118304901 0.214055430125498 0.414 0.8416 3212287 TimTec1_007981 OC(=O)c1cccnc1c2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K18 compound treatment 147127.0 -10100.0 -0.26 117341.0 -10900.0 -0.33 131665.0 -14683.988816951 -0.379368115140457 -0.5604 -0.9889 1430476 TimTec1_007982 COC(=O)c1cc(sc1NC(=O)C2CCCO2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K19 compound treatment 207288.0 50000.0 1.08 164074.0 35800.0 0.92 180054.0 33705.011183049 0.746581278714161 1.5861 0.9889 1234211 TimTec1_007983 CCN(CC)C(=O)COc1cc2oc(=O)cc(CC)c2cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K20 compound treatment 169271.0 12000.0 0.29 129930.0 1670.0 0.05 153635.0 7286.01118304901 0.174975841694701 0.2957 0.8665 3212288 TimTec1_007984 O=C(Cc1ccccc1)Nc2nnc(s2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K21 compound treatment 175747.0 18500.0 0.44 139414.0 11200.0 0.31 165995.0 19646.011183049 0.453896741491792 0.6936 0.9876 3087017 TimTec1_007985 O=C(Nc1ccc2OCCOc2c1)C3(CCOCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K22 compound treatment 134442.0 -22800.0 -0.61 166019.0 37800.0 0.96 127849.0 -18499.988816951 -0.4843566338627 -0.0781 -0.0631 3212289 TimTec1_007986 O=C(COC(=O)c1cnccn1)c2ccc3CCCCc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K23 mock treatment 184347.0 27100.0 0.62 152037.0 23800.0 0.63 162887.0 16538.011183049 0.385768003974691 0.9491 0.9788 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 K24 mock treatment 157859.0 598.0 0.01 125015.0 -3240.0 -0.1 155922.0 9573.01118304901 0.228230569614289 0.0854 0.3445 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L01 compound treatment 144723.0 -12500.0 -0.33 125105.0 -3150.0 -0.09 133454.0 -12894.988816951 -0.331099040815365 -0.4324 -0.9137 3212290 TimTec1_007987 Clc1ccc(cc1)N2C(=O)C=C(N3CCOCC3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L02 compound treatment 154359.0 -2900.0 -0.07 121071.0 -7190.0 -0.21 143152.0 -3196.98881695099 -0.0794429889291641 -0.2118 -0.8825 3087018 TimTec1_007988 C(N1CCC(CC1)N2CCCCC2)c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L03 compound treatment 185373.0 28100.0 0.65 162897.0 34600.0 0.89 163258.0 16909.011183049 0.393969192388173 1.1146 0.9538 3212291 TimTec1_007989 O=C(NC1CCS(=O)(=O)C1)c2ccc(C#N)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L04 compound treatment 187572.0 30300.0 0.69 142283.0 14000.0 0.39 152145.0 5796.01118304901 0.139859407408872 0.7038 0.874 1181051 TimTec1_007990 Cc1c(sc2ncn(CC(=O)N)c(=O)c12)C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L05 compound treatment 202952.0 45700.0 1.0 156674.0 28400.0 0.75 158791.0 12442.011183049 0.293956308548078 1.1781 0.9188 3212292 TimTec1_007991 CN1CCC(CC1)OC(=O)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L06 compound treatment 149435.0 -7830.0 -0.2 129528.0 1270.0 0.04 127267.0 -19081.988816951 -0.500617361794288 -0.3833 -0.7094 1548607 TimTec1_007992 COC(=O)c1sc(NC(=O)COc2ccc(OC)cc2)c(C#N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L07 compound treatment 149799.0 -7460.0 -0.19 115093.0 -13200.0 -0.4 137283.0 -9065.98881695099 -0.229760934530951 -0.4747 -0.9482 1562684 TimTec1_007993 COc1ccccc1CNC(=O)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L08 compound treatment 216848.0 59600.0 1.26 171804.0 43500.0 1.09 180222.0 33873.011183049 0.749933387840353 1.7878 0.9797 3212293 TimTec1_007994 O=C(Nc1cccc2ncccc12)c3cc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L09 compound treatment 213678.0 56400.0 1.2 166706.0 38400.0 0.98 176952.0 30603.011183049 0.684090783120791 1.6524 0.9762 3087019 TimTec1_007995 Cc1cc2ncc(C(=O)Nc3ccccc3)c(C)n2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L10 compound treatment 181350.0 24100.0 0.56 186158.0 57900.0 1.38 170847.0 24498.011183049 0.557703710628576 1.4438 0.9063 1358839 TimTec1_007996 O=c1n(Cc2ccccc2)cnc3sc4CCCCc4c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L11 compound treatment 162813.0 5550.0 0.14 144766.0 16500.0 0.45 155677.0 9328.01118304901 0.222562485081355 0.4677 0.8971 3087020 TimTec1_007997 OC(=O)c1cccc(NCc2ccc3OCOc3c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L12 compound treatment 177334.0 20100.0 0.47 161449.0 33200.0 0.86 169514.0 23165.011183049 0.529487983305326 1.0731 0.9644 3212294 TimTec1_007998 CCOc1ccc2nc(Nc3ncc4C(=O)CCCc4n3)nc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L13 compound treatment 149601.0 -7660.0 -0.2 130198.0 1940.0 0.06 152176.0 5827.01118304901 0.140593439772445 5.0E-4 0.002 1728999 TimTec1_007999 CC(Nc1ncnc2ccccc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L14 compound treatment 159669.0 2410.0 0.06 136543.0 8290.0 0.23 138429.0 -7919.98881695099 -0.199941224607292 0.0537 0.1715 3087021 TimTec1_008000 CCCC(C)C(=O)Nc1nnc(C)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L15 compound treatment 174246.0 17000.0 0.4 144379.0 16100.0 0.44 168950.0 22601.011183049 0.517481194497084 0.7862 0.9945 3212295 TimTec1_008001 COc1cc(cc(OC)c1OC)C(=O)OC2CSCC2NC(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L16 compound treatment 174827.0 17600.0 0.42 143671.0 15400.0 0.42 146044.0 -304.988816950994 -0.0075067705032923 0.48 0.8091 1295031 TimTec1_008002 Cc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L17 compound treatment 143915.0 -13300.0 -0.35 109072.0 -19200.0 -0.6 118926.0 -27422.988816951 -0.74123021143193 -0.9748 -0.9605 3212296 TimTec1_008003 Nc1nnnn1NCc2ccc(OCC=C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L18 compound treatment 193678.0 36400.0 0.82 151863.0 23600.0 0.63 149052.0 2703.01118304901 0.0658795409905982 0.8738 0.8448 1488995 TimTec1_008004 CC(NC(=O)c1ccc2[nH]cnc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L19 compound treatment 156009.0 -1250.0 -0.03 130600.0 2340.0 0.07 144187.0 -2161.98881695099 -0.0535401343899432 -0.0101 -0.1102 1871879 TimTec1_008005 CCNc1nnc(s1)c2ccccc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L20 compound treatment 179087.0 21800.0 0.51 128894.0 636.0 0.02 159604.0 13255.011183049 0.312366702877452 0.4857 0.8112 3212297 TimTec1_008006 COc1ccccc1NC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L21 compound treatment 189455.0 32200.0 0.73 139257.0 11000.0 0.31 152557.0 6208.01118304901 0.149603015204011 0.6857 0.8496 1191843 TimTec1_008007 CC(=O)Nc1cc2nn(nc2cc1C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L22 compound treatment 174548.0 17300.0 0.41 152069.0 23800.0 0.63 165524.0 19175.011183049 0.443655641423217 0.8591 0.9806 3212298 TimTec1_008008 NC(=O)Cn1cc(C(=O)c2ccccc2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L23 mock treatment 182324.0 25100.0 0.58 165641.0 37400.0 0.95 166700.0 20351.011183049 0.469170760446536 1.1562 0.9553 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 L24 mock treatment 200818.0 43600.0 0.96 182500.0 54200.0 1.31 186660.0 40311.011183049 0.875963452554756 1.8163 0.9843 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M01 compound treatment 118805.0 -38500.0 -1.09 107188.0 -21100.0 -0.66 123301.0 -23047.988816951 -0.613229638606183 -1.3654 -0.9655 3087022 TimTec1_008009 COC(=O)C1C2OC3(CN(C(c4ccccc4)c5ccccc5)C(=O)C13)C=C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M02 compound treatment 136578.0 -20700.0 -0.55 120923.0 -7330.0 -0.22 120128.0 -26220.988816951 -0.705657747710546 -0.8518 -0.9243 3212299 TimTec1_008010 CCc1cc2c(NC3CCCC3)ncnc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M03 compound treatment 153983.0 -3280.0 -0.08 136843.0 8590.0 0.24 142068.0 -4280.98881695099 -0.106763650910746 0.0301 0.1087 3212300 TimTec1_008011 O=C(NCC1CCCO1)C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M04 compound treatment 147769.0 -9490.0 -0.24 124027.0 -4230.0 -0.12 142429.0 -3919.98881695099 -0.0976432736712734 -0.2692 -0.9257 3087023 TimTec1_008012 CCOc1nc(C)ccc1c2noc(n2)c3cccc(C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M05 compound treatment 144574.0 -12700.0 -0.33 124584.0 -3670.0 -0.11 147326.0 977.011183049006 0.0239466537934728 -0.2387 -0.6871 3212301 TimTec1_008013 Fc1ccc(cc1)C(=O)OCC(=O)Nc2sc3CCCc3c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M06 compound treatment 152401.0 -4860.0 -0.12 126987.0 -1270.0 -0.04 142111.0 -4237.98881695099 -0.105676139162955 -0.1534 -0.9223 3087024 TimTec1_008014 FC(F)(F)Oc1ccc(NC(=O)C2=NCCN2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M07 compound treatment 151158.0 -6100.0 -0.16 136772.0 8510.0 0.24 162343.0 15994.011183049 0.373708466954961 0.2645 0.5625 1398079 TimTec1_008015 COc1ccc(NC(=O)C(C)NC(=O)c2ccccc2NC(=O)c3ccco3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M08 compound treatment 169384.0 12100.0 0.29 158079.0 29800.0 0.78 163896.0 17547.011183049 0.408028735057392 0.8537 0.9214 3212302 TimTec1_008016 CC(C(=O)N1CCCCCC1)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M09 compound treatment 162149.0 4890.0 0.12 136425.0 8170.0 0.23 154186.0 7837.01118304901 0.187877334169393 0.3106 0.9696 3087025 TimTec1_008017 CCC(=O)c1cn(CC(=O)N2CCc3ccccc23)c4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M10 compound treatment 328755.0 171000.0 2.82 428887.0 301000.0 4.17 270445.0 124096.011183049 2.17712114470368 5.2941 0.9651 3212303 TimTec1_008018 Clc1ccc2oc(=O)c(cc2c1)C(=O)NCCC3=CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M11 compound treatment 174912.0 17700.0 0.42 152530.0 24300.0 0.65 174482.0 28133.011183049 0.633508812150547 0.98 0.9833 3087026 TimTec1_008019 O=S1(=O)N=C(NCc2ccco2)c3ccccc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M12 compound treatment 157077.0 -184.0 0.0 153468.0 25200.0 0.67 154381.0 8032.01118304901 0.192432346511808 0.4946 0.7107 3212304 TimTec1_008020 CCc1ccc(NC(=O)CCc2ccc(C)o2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M13 compound treatment 128445.0 -28800.0 -0.79 115703.0 -12600.0 -0.38 124867.0 -21481.988816951 -0.568383776931798 -1.0041 -0.9614 3087027 TimTec1_008021 CN1CCN(CC1)C(=O)CNS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M14 compound treatment 141783.0 -15500.0 -0.41 128367.0 109.0 0.0 134096.0 -12252.988816951 -0.313921943458653 -0.4134 -0.8064 3212305 TimTec1_008022 Cc1nc2ccc(cc2nc1C)C(=O)OCC(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M15 compound treatment 156011.0 -1250.0 -0.03 134149.0 5890.0 0.17 153781.0 7432.01118304901 0.178398805685715 0.1815 0.7362 3087028 TimTec1_008023 Fc1ccc(cc1)C(=O)COC(=O)Cc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M16 compound treatment 140551.0 -16700.0 -0.44 120604.0 -7650.0 -0.23 142949.0 -3399.98881695099 -0.0845443390628672 -0.4345 -0.8648 1683207 TimTec1_008024 COc1ccc(cc1OC)n2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M17 compound treatment 167072.0 9810.0 0.24 138444.0 10200.0 0.28 162575.0 16226.011183049 0.378856470833544 0.5204 0.9814 1652913 TimTec1_008025 CN(C(=O)CCc1nc2ccccc2s1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M18 compound treatment 148629.0 -8630.0 -0.22 124747.0 -3510.0 -0.1 139389.0 -6959.98881695099 -0.175138536473132 -0.2884 -0.9601 1732533 TimTec1_008026 CCOC(=O)c1cnc2ccccc2c1NCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M19 compound treatment 166653.0 9390.0 0.23 152245.0 24000.0 0.64 166071.0 19722.011183049 0.455546469063822 0.7635 0.9343 1566325 TimTec1_008027 CCOC(=O)C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M20 compound treatment 148662.0 -8600.0 -0.22 118573.0 -9680.0 -0.29 137140.0 -9208.98881695099 -0.233498174841302 -0.4304 -0.9923 3087029 TimTec1_008028 Oc1c2CN(Cc3ccccc3)CCc2nc4nnnn14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M21 compound treatment 158635.0 1370.0 0.03 132771.0 4510.0 0.13 154365.0 8016.01118304901 0.192058815037401 0.205 0.8768 3212306 TimTec1_008029 Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M22 compound treatment 147029.0 -10200.0 -0.26 175599.0 47300.0 1.17 145663.0 -685.988816950994 -0.0169055738748335 0.5127 0.428 3087030 TimTec1_008030 CCC(=O)Nc1ccc2nc([nH]c2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M23 mock treatment 174337.0 17100.0 0.4 157827.0 29600.0 0.77 174585.0 28236.011183049 0.635632930677645 1.0471 0.9698 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 M24 mock treatment 158460.0 1200.0 0.03 162943.0 34700.0 0.89 164451.0 18102.011183049 0.420214340458601 0.7746 0.7855 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N01 compound treatment 172020.0 14800.0 0.35 123497.0 -4760.0 -0.14 141036.0 -5312.98881695099 -0.132957771215687 0.0454 0.113 1344636 TimTec1_008031 Cc1ccc2n3CCN(C4CCO4)C5CCCc(c53)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N02 compound treatment 149431.0 -7830.0 -0.2 116862.0 -11400.0 -0.35 138173.0 -8175.98881695099 -0.206582469092534 -0.4343 -0.966 1223236 TimTec1_008032 CCCC(=O)c1cn(CC(=O)OC)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N03 compound treatment 169092.0 11800.0 0.28 120494.0 -7760.0 -0.23 150506.0 4157.01118304901 0.100841138703183 0.0887 0.2327 3212369 TimTec1_008033 O=c1sc2ccccc2n1Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N04 compound treatment 146086.0 -11200.0 -0.29 119439.0 -8820.0 -0.26 126092.0 -20256.988816951 -0.53365056768227 -0.6276 -0.9481 1413258 TimTec1_008034 CC1CCN(CC1)C(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N05 compound treatment 163582.0 6320.0 0.15 131825.0 3570.0 0.1 141949.0 -4399.98881695099 -0.109774901898135 0.0849 0.3942 3087031 TimTec1_008035 O=C(Cc1ccccc1)OCCN2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N06 compound treatment 146066.0 -11200.0 -0.29 119014.0 -9240.0 -0.28 140203.0 -6145.98881695099 -0.154233176371101 -0.4164 -0.9692 1462249 TimTec1_008036 O=c1[nH]c2ccc(Oc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N07 compound treatment 158048.0 787.0 0.02 140835.0 12600.0 0.35 158508.0 12159.011183049 0.287525725372493 0.3786 0.837 1786652 TimTec1_008037 O=C(C1COc2ccccc2O1)N3CCc4ccccc4C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N08 compound treatment 257039.0 99800.0 1.91 203135.0 74900.0 1.7 289707.0 143358.011183049 2.40923491742495 3.4774 0.9893 3087059 TimTec1_008038 COC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N09 compound treatment 182800.0 25500.0 0.59 141241.0 13000.0 0.36 163577.0 17228.011183049 0.40100587986356 0.7803 0.9758 3087060 TimTec1_008039 CCc1cc(=O)n2nc(C)c(c3ccccc3OC)c2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N10 compound treatment 159755.0 2490.0 0.06 123256.0 -5000.0 -0.15 147901.0 1552.01118304901 0.037968616472084 -0.0278 -0.169 3087061 TimTec1_008040 CCOC(=O)c1sc2ncn(CC(=O)OC)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N11 compound treatment 163094.0 5830.0 0.14 146622.0 18400.0 0.5 163932.0 17583.011183049 0.408820416268319 0.6066 0.9182 3087062 TimTec1_008041 CCCn1nnnc1NCc2ccc(cc2)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N12 compound treatment 157514.0 253.0 0.01 153263.0 25000.0 0.66 194250.0 47901.011183049 1.0187182601798 0.9751 0.8019 3087063 TimTec1_008042 Cn1ncc2c(Nc3ccccc3)ncnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N13 compound treatment 170968.0 13700.0 0.33 135333.0 7080.0 0.2 153605.0 7256.01118304901 0.174272097510319 0.4056 0.9611 3087064 TimTec1_008043 Clc1ccc(OCCCC(=O)N2CCCCCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N14 compound treatment 157079.0 -182.0 0.0 117592.0 -10700.0 -0.32 140949.0 -5399.98881695099 -0.135174264421007 -0.2668 -0.7631 3087065 TimTec1_008044 Fc1cccc(c1)C(=O)Nc2ncccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N15 compound treatment 186989.0 29700.0 0.68 124830.0 -3430.0 -0.1 162477.0 16128.011183049 0.376682785122153 0.5519 0.7041 3087066 TimTec1_008045 Cc1ccc(cc1)C2CC(=C3C(Nc4ccccc4N=C3C2)c5cccnc5)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N16 compound treatment 133643.0 -23600.0 -0.64 121229.0 -7030.0 -0.21 126820.0 -19528.988816951 -0.513151692884348 -0.7839 -0.93 1678072 TimTec1_008046 COC(=O)C(C)n1cnc2scc(c3ccc(OC)cc3)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N17 compound treatment 162333.0 5070.0 0.12 114423.0 -13800.0 -0.42 138779.0 -7569.98881695099 -0.190879966630798 -0.2828 -0.588 3087067 TimTec1_008047 OC(=O)CCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N18 compound treatment 146191.0 -11100.0 -0.29 123846.0 -4410.0 -0.13 149490.0 3141.01118304901 0.0764459919710801 -0.196 -0.6065 1723066 TimTec1_008048 CCCOC(=O)Nc1sc2CCCc2c1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N19 compound treatment 175952.0 18700.0 0.44 151375.0 23100.0 0.62 157606.0 11257.011183049 0.266953195307859 0.7654 0.9513 3212370 TimTec1_008049 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(cc3)C(F)(F)F)C(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N20 compound treatment 208365.0 51100.0 1.1 148343.0 20100.0 0.54 170769.0 24420.011183049 0.556058914155303 1.2713 0.942 3087068 TimTec1_008050 O=C(Nc1ccc(cc1)N2CCOCC2)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N21 compound treatment 231492.0 74200.0 1.51 157707.0 29400.0 0.77 204625.0 58276.011183049 1.20435482517763 2.0129 0.9674 3087069 TimTec1_008051 Brc1ccc(COC(=O)c2cccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N22 compound treatment 171648.0 14400.0 0.34 105562.0 -22700.0 -0.72 161618.0 15269.011183049 0.357573158616463 -0.0108 -0.0124 3212371 TimTec1_008052 COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N23 mock treatment 172358.0 15100.0 0.36 143711.0 15500.0 0.42 156270.0 9921.01118304901 0.236266455013774 0.5891 0.9747 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 N24 mock treatment 151668.0 -5590.0 -0.14 124558.0 -3700.0 -0.11 153276.0 6927.01118304901 0.166545509419347 -0.0487 -0.1991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O01 compound treatment 131480.0 -25800.0 -0.7 103907.0 -24400.0 -0.78 131154.0 -15194.988816951 -0.39326557528894 -1.0793 -0.9664 3212372 TimTec1_008053 CCOC(=O)C1C2OC3(CN(Cc4ccc(C)cc4)C(=O)C13)C=C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O02 compound treatment 162681.0 5420.0 0.13 135803.0 7550.0 0.21 148444.0 2095.01118304901 0.051162032973803 0.2293 0.8948 1226227 TimTec1_008054 COc1ccccc1OCCN2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O03 compound treatment 170396.0 13100.0 0.32 129152.0 894.0 0.03 150680.0 4331.01118304901 0.105002994752812 0.2574 0.7729 1257135 TimTec1_008055 CC(C)(C)C(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O04 compound treatment 131204.0 -26100.0 -0.71 106265.0 -22000.0 -0.7 110986.0 -35362.988816951 -0.984295711327147 -1.3778 -0.9862 3087070 TimTec1_008056 COCC(=O)N(Cc1cc2cccc(C)c2nc1O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O05 compound treatment 175501.0 18200.0 0.43 121004.0 -7250.0 -0.22 154838.0 8489.01118304901 0.203085288092417 0.2412 0.4608 1217386 TimTec1_008057 COc1ccccc1c2coc3c(CN(C)C4CCCCC4)c(O)ccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O06 compound treatment 146565.0 -10700.0 -0.28 131500.0 3240.0 0.09 129184.0 -17164.988816951 -0.447308078096444 -0.3638 -0.6817 1319384 TimTec1_008058 C=CCn1c(CNC(=O)c2ccccc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O07 compound treatment 197604.0 40300.0 0.9 147811.0 19600.0 0.53 167383.0 21034.011183049 0.483905606013334 1.1023 0.9603 1357487 TimTec1_008059 Cc1ccc(cc1)c2csc3ncnc(NCCO)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O08 compound treatment 157585.0 324.0 0.01 114309.0 -13900.0 -0.43 140689.0 -5659.98881695099 -0.141805966144125 -0.3239 -0.7194 3087071 TimTec1_008060 Cc1sc(c(C(=O)O)c1C)n2cccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O09 compound treatment 179896.0 22600.0 0.53 139272.0 11000.0 0.31 159755.0 13406.011183049 0.315775795741752 0.6646 0.9663 3212373 TimTec1_008061 CCC(=O)c1cn(Cc2ccccc2C#N)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O10 compound treatment 141124.0 -16100.0 -0.42 131111.0 2850.0 0.08 136392.0 -9956.98881695099 -0.253106111671979 -0.3433 -0.6865 3087072 TimTec1_008062 COc1ccc2oc(=O)c(cc2c1)C(=O)NC3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O11 compound treatment 191574.0 34300.0 0.78 157552.0 29300.0 0.77 172445.0 26096.011183049 0.59123188355273 1.2314 0.993 3212374 TimTec1_008063 CCc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O12 compound treatment 119890.0 -37400.0 -1.05 99475.0 -28800.0 -0.94 120149.0 -26199.988816951 -0.705039026777742 -1.5558 -0.9873 3087073 TimTec1_008064 COC(=O)Cn1c(=O)sc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O13 compound treatment 141203.0 -16100.0 -0.42 136871.0 8610.0 0.24 137730.0 -8618.98881695099 -0.218102144721276 -0.2293 -0.4305 3212375 TimTec1_008065 Cc1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O14 compound treatment 167480.0 10200.0 0.25 147261.0 19000.0 0.52 149052.0 2703.01118304901 0.0658795409905982 0.4781 0.8314 3087074 TimTec1_008066 O=C(COC(=O)c1ccncc1)c2ccc3ccccc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O15 compound treatment 198655.0 41400.0 0.92 152920.0 24700.0 0.66 176337.0 29988.011183049 0.67156550699242 1.2957 0.9874 3212376 TimTec1_008067 CN(C)c1ncnc2sc(C)c(C)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O16 compound treatment 278206.0 121000.0 2.21 195220.0 67000.0 1.56 187998.0 41649.011183049 0.901576187843125 2.6958 0.9458 1595494 TimTec1_008068 C(C1COc2ccccc2N1)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O17 compound treatment 184984.0 27700.0 0.64 130807.0 2550.0 0.07 148587.0 2238.01118304901 0.0546287879125147 0.442 0.6861 1719142 TimTec1_008069 CC1(C)C2(C)CCC1(CC2=O)C(=O)Nc3ccc(Cl)cn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O18 compound treatment 184361.0 27100.0 0.62 126181.0 -2080.0 -0.06 135907.0 -10441.988816951 -0.265873278461338 0.172 0.2524 3212377 TimTec1_008070 Cc1cc(Cl)ccc1NC(=O)COC(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O19 compound treatment 182456.0 25200.0 0.58 151211.0 23000.0 0.61 157487.0 11138.011183049 0.264230351900202 0.8439 0.9511 3212378 TimTec1_008071 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O20 compound treatment 164454.0 7190.0 0.18 122496.0 -5760.0 -0.17 126234.0 -20114.988816951 -0.529643858557548 -0.3031 -0.5194 3087075 TimTec1_008072 C(N1CCCCCC1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O21 compound treatment 177577.0 20300.0 0.48 135044.0 6790.0 0.19 161445.0 15096.011183049 0.353712199094762 0.5907 0.9461 3212379 TimTec1_008073 CCOC(=O)N1CCC2(CC1)C(=C(N)OC3=C2C(=O)CCC3)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O22 compound treatment 183838.0 26600.0 0.61 177033.0 48800.0 1.2 179656.0 33307.011183049 0.73862684102574 1.4725 0.9589 3087076 TimTec1_008074 CC(C)c1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O23 mock treatment 163756.0 6500.0 0.16 147203.0 18900.0 0.51 163338.0 16989.011183049 0.395735180713187 0.6167 0.9239 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 O24 mock treatment 156280.0 -981.0 -0.02 137546.0 9290.0 0.26 159512.0 13163.011183049 0.310288060901752 0.3154 0.777 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P01 compound treatment 164261.0 7000.0 0.17 136304.0 8050.0 0.23 161675.0 15326.011183049 0.358844358290486 0.4368 0.9545 3212380 TimTec1_008075 CCOCC(=O)N1CCc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P02 compound treatment 128866.0 -28400.0 -0.78 106820.0 -21400.0 -0.68 111351.0 -34997.988816951 -0.972803407590292 -1.4002 -0.9886 3212381 TimTec1_008076 NC1=C(C#N)C2(CCN(Cc3ccccc3)CC2)C(=C4Nc5ccccc5N41)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P03 compound treatment 167519.0 10300.0 0.25 131418.0 3160.0 0.09 155073.0 8724.01118304901 0.208551230589535 0.316 0.9389 1118497 TimTec1_008077 OC1CS(=O)(=O)CC1Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P04 compound treatment 170406.0 13100.0 0.32 137388.0 9130.0 0.26 141040.0 -5308.98881695099 -0.132855894506507 0.2533 0.5925 1599062 TimTec1_008078 O=C(Cn1cnc2scc(c3ccccc3)c2c1=O)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P05 compound treatment 178308.0 21000.0 0.49 123412.0 -4850.0 -0.14 142213.0 -4135.98881695099 -0.103097706031136 0.1426 0.2722 3087077 TimTec1_008079 CC1CCN(CC1)C(=O)c2cc3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P06 compound treatment 190418.0 33200.0 0.75 146700.0 18400.0 0.5 146093.0 -255.988816950994 -0.00629970700116928 0.7193 0.7966 3212382 TimTec1_008080 CCCOC(=O)c1ccc(cc1)n2nc(c3c(C)cc(=O)oc23)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P07 compound treatment 154311.0 -2950.0 -0.07 112360.0 -15900.0 -0.49 135211.0 -11137.988816951 -0.284268814842494 -0.4903 -0.8573 3087078 TimTec1_008081 CCc1ccc(CN2CCC(CC2)N3CCCCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P08 compound treatment 185153.0 27900.0 0.64 127744.0 -514.0 -0.01 162193.0 15844.011183049 0.370376076207521 0.5755 0.7769 3212383 TimTec1_008082 CCCNC(=O)c1cnn2c(C)cc(C)nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P09 compound treatment 175901.0 18600.0 0.44 144343.0 16100.0 0.44 149762.0 3413.01118304901 0.0829927138880435 0.5562 0.8856 1549606 TimTec1_008083 Clc1ccc2oc(=O)n(CN3CCCCC3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P10 compound treatment 208626.0 51400.0 1.11 182458.0 54200.0 1.31 196280.0 49931.011183049 1.05587985091037 2.0056 0.9956 3212384 TimTec1_008084 CCn1cnc2scc(c3ccccc3)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P11 compound treatment 152082.0 -5180.0 -0.13 130208.0 1950.0 0.06 147548.0 1199.01118304901 0.029366590846571 -0.0264 -0.181 3087079 TimTec1_008085 COc1cc(CNCc2cccnc2)ccc1OCC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P12 compound treatment 145129.0 -12100.0 -0.31 133177.0 4920.0 0.14 147501.0 1152.01118304901 0.0282197825303091 -0.0842 -0.2439 3212385 TimTec1_008086 CC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)NC3CCCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P13 compound treatment 145586.0 -11700.0 -0.3 146173.0 17900.0 0.49 145162.0 -1186.98881695099 -0.0293005331682183 0.0901 0.157 3212386 TimTec1_008087 Cc1sc2ncn(CC(=O)OC3CCCCC3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P14 compound treatment 119722.0 -37500.0 -1.06 113389.0 -14900.0 -0.46 118184.0 -28164.988816951 -0.763345507579323 -1.3156 -0.9516 3087080 TimTec1_008088 Cc1ccc(CC(=O)N2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P15 compound treatment 178377.0 21100.0 0.49 130881.0 2620.0 0.08 152644.0 6295.01118304901 0.151657233356894 0.4168 0.7969 3212387 TimTec1_008089 COC(=O)C1C(C)CC2=C(C(Nc3ccccc3N2)c4ccccc4C)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P16 compound treatment 163587.0 6330.0 0.15 128154.0 -104.0 0.0 139041.0 -7307.98881695099 -0.184110962430749 -0.0187 -0.0775 1622942 TimTec1_008090 CCCn1cnc2scc(c3ccc(OC)cc3)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P17 compound treatment 149205.0 -8060.0 -0.21 165383.0 37100.0 0.95 123832.0 -22516.988816951 -0.597966974345141 0.0824 0.0724 3212388 TimTec1_008091 O=C(Nc1ccc(cc1)c2nc3ccccc3s2)C4CCCO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P18 compound treatment 243378.0 86100.0 1.7 177155.0 48900.0 1.2 162092.0 15743.011183049 0.368130520580173 1.8899 0.8926 3087081 TimTec1_008092 NC1=C(C(=O)CN1c2ccccc2)c3nc4ccccc4c(=O)[nH]3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P19 compound treatment 153763.0 -3500.0 -0.09 114790.0 -13500.0 -0.41 144540.0 -1808.98881695099 -0.044746132545743 -0.3144 -0.7426 3212389 TimTec1_008093 CCOc1cccc(c1)C2C(=CN(CC)C=C2C(=O)OC)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P20 compound treatment 216346.0 59100.0 1.25 164471.0 36200.0 0.93 175978.0 29629.011183049 0.664232946756326 1.6399 0.9695 3087082 TimTec1_008094 Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P21 compound treatment 218093.0 60800.0 1.28 188243.0 60000.0 1.42 176281.0 29932.011183049 0.670422733248602 1.9489 0.9603 3212390 TimTec1_008095 CC(C)OC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P22 compound treatment 200727.0 43500.0 0.96 185054.0 56800.0 1.36 190743.0 44394.011183049 0.953517082101868 1.8895 0.985 3087083 TimTec1_008096 Fc1cccc(CNCC2CCCO2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P23 mock treatment 167429.0 10200.0 0.25 185524.0 57300.0 1.37 163200.0 16851.011183049 0.392688305229376 1.1601 0.8018 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2085 P24 mock treatment 178051.0 20800.0 0.49 162666.0 34400.0 0.89 169307.0 22958.011183049 0.525085994170834 1.0958 0.9621 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A01 compound treatment 133113.0 -24100.0 -0.65 113537.0 -14700.0 -0.45 124784.0 -21564.988816951 -0.570748098230143 -0.9661 -0.9895 3067957 PK04_095001 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A02 compound treatment 133528.0 -23700.0 -0.64 113584.0 -14700.0 -0.45 128543.0 -17805.988816951 -0.465053589130144 -0.8973 -0.9867 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A03 compound treatment 137457.0 -19800.0 -0.53 116495.0 -11800.0 -0.36 124446.0 -21902.988816951 -0.580390763988587 -0.8449 -0.9816 3067577 PK04_095003 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A04 compound treatment 173184.0 15900.0 0.38 132564.0 4310.0 0.12 135050.0 -11298.988816951 -0.288536584260437 0.1231 0.2504 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A05 compound treatment 155375.0 -1890.0 -0.05 121428.0 -6830.0 -0.2 147377.0 1028.01118304901 0.025192470145323 -0.1302 -0.619 3186425 PK04_095005 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6I)c7ccc(cc7)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A06 compound treatment 163922.0 6660.0 0.16 127627.0 -631.0 -0.02 148977.0 2628.01118304901 0.0640672023747762 0.1204 0.6843 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A07 compound treatment 140137.0 -17100.0 -0.45 109900.0 -18400.0 -0.57 128446.0 -17902.988816951 -0.467745907270436 -0.8607 -0.9942 3187427 PK04_095007 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A08 compound treatment 156682.0 -579.0 -0.01 136595.0 8340.0 0.23 153930.0 7581.01118304901 0.181888816317944 0.2322 0.781 3187515 PK04_095008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6)c7ccc(cc7)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A09 compound treatment 165851.0 8590.0 0.21 137284.0 9030.0 0.25 147035.0 686.011183049006 0.0168302194717457 0.2766 0.8412 3187425 PK04_095009 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A10 compound treatment 163665.0 6400.0 0.16 131004.0 2750.0 0.08 150282.0 3933.01118304901 0.0954764536643913 0.1911 0.957 3068592 PK04_095010 CCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A11 compound treatment 189351.0 32100.0 0.73 133582.0 5320.0 0.15 188222.0 41873.011183049 0.905845078998535 1.0315 0.8796 3187517 PK04_095011 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A12 compound treatment 165714.0 8450.0 0.21 144288.0 16000.0 0.44 157608.0 11259.011183049 0.266998939944092 0.5263 0.951 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A13 mock treatment 145552.0 -11700.0 -0.3 116049.0 -12200.0 -0.37 140650.0 -5698.98881695099 -0.142801717850245 -0.4717 -0.9434 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A14 mock treatment 132596.0 -24700.0 -0.67 115117.0 -13100.0 -0.4 126847.0 -19501.988816951 -0.512393461669117 -0.9117 -0.9795 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A15 compound treatment 137779.0 -19500.0 -0.52 121427.0 -6830.0 -0.2 117118.0 -29230.988816951 -0.795328811797356 -0.875 -0.902 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A16 compound treatment 156914.0 -347.0 -0.01 130554.0 2300.0 0.07 145330.0 -1018.98881695099 -0.0251395830553963 0.0186 0.2617 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A17 compound treatment 910018.0 753000.0 5.87 115382.0 -12900.0 -0.39 150145.0 3796.01118304901 0.0921915430086681 3.2172 0.5465 3187073 PK04_095015 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A18 compound treatment 166040.0 8780.0 0.21 133935.0 5680.0 0.16 148981.0 2632.01118304901 0.0641638827262293 0.2533 0.9211 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A19 compound treatment 159959.0 2700.0 0.07 122294.0 -5960.0 -0.18 140138.0 -6210.98881695099 -0.155898325731747 -0.1537 -0.6269 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A20 compound treatment 158995.0 1730.0 0.04 140163.0 11900.0 0.33 147878.0 1529.01118304901 0.0374087477935701 0.2375 0.7073 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A21 compound treatment 157839.0 578.0 0.01 131920.0 3660.0 0.1 145297.0 -1051.98881695099 -0.0259565492314649 0.0539 0.4943 3068646 PK04_095019 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A22 compound treatment 160246.0 2990.0 0.07 132789.0 4530.0 0.13 150113.0 3764.01118304901 0.0914238451460727 0.1701 0.9733 3068651 PK04_095020 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A23 compound treatment 156622.0 -639.0 -0.02 132544.0 4290.0 0.12 151672.0 5323.01118304901 0.128641339167022 0.1358 0.7613 3187585 PK04_095021 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 A24 compound treatment 166732.0 9470.0 0.23 145166.0 16900.0 0.46 159489.0 13140.011183049 0.309768213457015 0.5779 0.9609 3187430 PK04_095022 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B01 compound treatment 154784.0 -2480.0 -0.06 114783.0 -13500.0 -0.41 135706.0 -10642.988816951 -0.271176804132012 -0.4303 -0.8657 3187519 PK04_095023 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B02 compound treatment 154360.0 -2900.0 -0.07 122192.0 -6070.0 -0.18 149127.0 2778.01118304901 0.0676909969988393 -0.1071 -0.5202 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B03 compound treatment 163768.0 6510.0 0.16 135710.0 7450.0 0.21 152356.0 6007.01118304901 0.144852677363227 0.297 0.9868 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B04 compound treatment 172912.0 15700.0 0.37 129619.0 1360.0 0.04 152997.0 6648.01118304901 0.159980422685403 0.3302 0.8105 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B05 compound treatment 140393.0 -16900.0 -0.44 111837.0 -16400.0 -0.51 130632.0 -15716.988816951 -0.407513252767001 -0.7846 -0.9958 3068539 PK04_095027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(F)cc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B06 compound treatment 137588.0 -19700.0 -0.52 127203.0 -1050.0 -0.03 152733.0 6384.01118304901 0.153757489713996 -0.2304 -0.4227 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B07 compound treatment 123780.0 -33500.0 -0.93 128260.0 2.27 0.0 152535.0 6186.01118304901 0.149083376177743 -0.4512 -0.4787 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B08 compound treatment 145102.0 -12200.0 -0.31 113783.0 -14500.0 -0.44 128241.0 -18107.988816951 -0.47344189804076 -0.7117 -0.9862 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B09 compound treatment 174641.0 17400.0 0.41 136914.0 8660.0 0.24 131405.0 -14943.988816951 -0.386433068271442 0.1551 0.2523 3187432 PK04_095031 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B10 compound treatment 179051.0 21800.0 0.51 136120.0 7860.0 0.22 152474.0 6125.01118304901 0.147642175319725 0.5075 0.8825 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B11 compound treatment 168497.0 11200.0 0.27 132888.0 4630.0 0.13 155051.0 8702.01118304901 0.208039871711557 0.3528 0.9633 3187265 PK04_095033 CC(C)N1[C@H]([C@H](C(=O)NCCCN(C)C)c2ccccc2C1=O)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B12 compound treatment 165719.0 8460.0 0.21 147801.0 19500.0 0.53 163029.0 16680.011183049 0.388909224462842 0.6485 0.9429 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B13 mock treatment 153134.0 -4130.0 -0.1 112378.0 -15900.0 -0.49 183115.0 36766.011183049 0.807146659260142 0.1229 0.1293 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B14 mock treatment 152813.0 -4450.0 -0.11 114529.0 -13700.0 -0.42 132059.0 -14289.988816951 -0.368686243179365 -0.5203 -0.9126 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B15 compound treatment 156142.0 -1120.0 -0.03 129219.0 961.0 0.03 150789.0 4440.01118304901 0.107607753397677 0.062 0.5411 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B16 compound treatment 184743.0 27500.0 0.63 128054.0 -204.0 -0.01 135302.0 -11046.988816951 -0.281858676034453 0.1991 0.2875 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B17 compound treatment 143977.0 -13300.0 -0.35 118304.0 -9950.0 -0.3 144042.0 -2306.98881695099 -0.0571583516940096 -0.4057 -0.8798 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B18 compound treatment 139763.0 -17500.0 -0.46 132083.0 3830.0 0.11 150522.0 4173.01118304901 0.101224033420332 -0.1446 -0.2984 3067610 PK04_095038 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(C7CC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B19 compound treatment 98762.0 -58500.0 -1.78 136298.0 8040.0 0.23 150254.0 3905.01118304901 0.0948053216734274 -0.8419 -0.4687 3068639 PK04_095039 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B20 compound treatment 163023.0 5760.0 0.14 123313.0 -4940.0 -0.15 146371.0 22.0111830490059 5.41186047914716E-4 -0.0026 -0.0126 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B21 compound treatment 178685.0 21400.0 0.5 130120.0 1860.0 0.05 158234.0 11885.011183049 0.281288752590338 0.483 0.8362 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B22 compound treatment 183179.0 25900.0 0.6 133785.0 5530.0 0.16 172084.0 25735.011183049 0.583685695640781 0.7737 0.909 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B23 compound treatment 161391.0 4130.0 0.1 127483.0 -775.0 -0.02 154571.0 8222.01118304901 0.196865123835968 0.1594 0.7155 3187355 PK04_095043 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCC(F)(F)F)c4ccccc4C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 B24 compound treatment 165742.0 8480.0 0.21 142409.0 14200.0 0.39 162043.0 15694.011183049 0.367040585937284 0.5562 0.9691 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C01 compound treatment 162741.0 5480.0 0.13 138990.0 10700.0 0.3 150812.0 4463.01118304901 0.108157147262255 0.313 0.9055 3187590 PK04_095045 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C02 compound treatment 152262.0 -5000.0 -0.13 126806.0 -1450.0 -0.04 143946.0 -2402.98881695099 -0.0595557714411876 -0.1319 -0.9025 3187180 PK04_095046 CC(C)NC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C03 compound treatment 163273.0 6010.0 0.15 115123.0 -13100.0 -0.4 151234.0 4885.01118304901 0.118222876747014 -0.0782 -0.1765 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C04 compound treatment 177408.0 20100.0 0.47 129160.0 902.0 0.03 154255.0 7906.01118304901 0.189489754978186 0.3978 0.7791 3186427 PK04_095048 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C05 compound treatment 151348.0 -5910.0 -0.15 121480.0 -6780.0 -0.2 127173.0 -19175.988816951 -0.503249931759513 -0.4938 -0.8777 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C06 compound treatment 171172.0 13900.0 0.33 127651.0 -607.0 -0.02 155265.0 8916.01118304901 0.213010966146945 0.305 0.7709 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C07 compound treatment 151064.0 -6200.0 -0.16 105822.0 -22400.0 -0.71 144022.0 -2326.98881695099 -0.0576576885622374 -0.5348 -0.732 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C08 compound treatment 174560.0 17300.0 0.41 116962.0 -11300.0 -0.34 120989.0 -25359.988816951 -0.680367343689166 -0.3538 -0.4091 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C09 compound treatment 174244.0 17000.0 0.4 127834.0 -424.0 -0.01 150046.0 3697.01118304901 0.0898159628611022 0.2773 0.6716 3068498 PK04_095053 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C10 compound treatment 181981.0 24700.0 0.57 140748.0 12500.0 0.35 137344.0 -9004.98881695099 -0.228167830531669 0.3993 0.5642 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C11 mock treatment 161666.0 4410.0 0.11 140471.0 12200.0 0.34 157304.0 10955.011183049 0.260039135836058 0.4085 0.9266 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C12 mock treatment 174838.0 17600.0 0.42 144624.0 16400.0 0.45 158676.0 12327.011183049 0.291344551355138 0.6669 0.985 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C13 compound treatment 151434.0 -5830.0 -0.15 132227.0 3970.0 0.11 152560.0 6211.01118304901 0.149673869391082 0.0665 0.2782 3187361 PK04_095055 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C14 compound treatment 146942.0 -10300.0 -0.27 127171.0 -1090.0 -0.03 143091.0 -3257.98881695099 -0.0809751843159701 -0.2185 -0.7813 3068504 PK04_095056 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C15 mock treatment 171168.0 13900.0 0.33 142411.0 14200.0 0.39 147736.0 1387.01118304901 0.0339503062520423 0.437 0.8503 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C16 mock treatment 166709.0 9450.0 0.23 126892.0 -1370.0 -0.04 141700.0 -4648.98881695099 -0.116083491932529 0.0422 0.1625 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C17 compound treatment 157745.0 484.0 0.01 130875.0 2620.0 0.08 139866.0 -6482.98881695099 -0.162874225347342 -0.0436 -0.2427 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C18 compound treatment 174108.0 16800.0 0.4 126713.0 -1540.0 -0.05 146159.0 -189.988816950994 -0.00467448004661163 0.202 0.5022 3187359 PK04_095058 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C19 compound treatment 176927.0 19700.0 0.46 133758.0 5500.0 0.16 143639.0 -2709.98881695099 -0.0672327550801992 0.3187 0.6463 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C20 compound treatment 176977.0 19700.0 0.46 120504.0 -7750.0 -0.23 144669.0 -1679.98881695099 -0.0415375730363738 0.1101 0.2115 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C21 compound treatment 177221.0 20000.0 0.47 131208.0 2950.0 0.08 154202.0 7853.01118304901 0.188251292015172 0.4286 0.8358 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C22 compound treatment 190589.0 33300.0 0.75 138766.0 10500.0 0.29 155657.0 9308.01118304901 0.222099395499113 0.7335 0.8734 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C23 compound treatment 166909.0 9650.0 0.23 156644.0 28400.0 0.75 151349.0 5000.01118304901 0.120961163135459 0.635 0.8036 3187509 PK04_095063 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 C24 compound treatment 178479.0 21200.0 0.5 143974.0 15700.0 0.43 159753.0 13404.011183049 0.315730663222049 0.7181 0.984 3068474 PK04_095064 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D01 compound treatment 147804.0 -9460.0 -0.24 131863.0 3610.0 0.1 128208.0 -18140.988816951 -0.474359580821669 -0.3545 -0.653 3068587 PK04_095065 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D02 compound treatment 150745.0 -6520.0 -0.17 128088.0 -170.0 0.0 140723.0 -5625.98881695099 -0.140938087170602 -0.18 -0.8267 3068318 PK04_095066 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D03 compound treatment 137535.0 -19700.0 -0.52 120482.0 -7780.0 -0.23 121674.0 -24674.988816951 -0.660358962771861 -0.8178 -0.9354 3187363 PK04_095067 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D04 compound treatment 158625.0 1360.0 0.03 143798.0 15500.0 0.43 137651.0 -8697.98881695099 -0.220160077079896 0.1386 0.2881 3186486 PK04_095068 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CCN7CCOCC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D05 compound treatment 152559.0 -4700.0 -0.12 113477.0 -14800.0 -0.45 116637.0 -29711.988816951 -0.809842559772811 -0.7985 -0.853 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D06 compound treatment 185560.0 28300.0 0.65 124816.0 -3440.0 -0.1 132333.0 -14015.988816951 -0.361274900289683 0.1082 0.1442 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D07 compound treatment 156655.0 -606.0 -0.02 102837.0 -25400.0 -0.82 120402.0 -25946.988816951 -0.697592324312431 -0.8825 -0.8221 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D08 compound treatment 147437.0 -9820.0 -0.25 103377.0 -24900.0 -0.8 116438.0 -29910.988816951 -0.81586226769631 -1.0768 -0.922 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D09 compound treatment 188438.0 31200.0 0.71 142891.0 14600.0 0.4 143510.0 -2838.98881695099 -0.070463250043872 0.6019 0.7344 3068609 PK04_095073 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D10 compound treatment 159206.0 1950.0 0.05 123161.0 -5100.0 -0.15 129344.0 -17004.988816951 -0.442891040931399 -0.3149 -0.6696 3186795 PK04_095074 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D11 mock treatment 171673.0 14400.0 0.34 148100.0 19800.0 0.54 149741.0 3392.01118304901 0.082487679418781 0.556 0.8653 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D12 mock treatment 166703.0 9440.0 0.23 139155.0 10900.0 0.3 144547.0 -1801.98881695099 -0.0445719545326574 0.2819 0.7359 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D13 compound treatment 155925.0 -1340.0 -0.03 126455.0 -1800.0 -0.05 125978.0 -20370.988816951 -0.53687014231016 -0.3597 -0.6655 3067964 PK04_095075 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D14 compound treatment 152038.0 -5220.0 -0.13 128642.0 384.0 0.01 132687.0 -13661.988816951 -0.351720436096292 -0.2731 -0.7263 3068230 PK04_095076 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D15 mock treatment 156966.0 -295.0 -0.01 121571.0 -6690.0 -0.2 137036.0 -9312.98881695099 -0.236218448025943 -0.2556 -0.8271 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D16 mock treatment 219321.0 62100.0 1.3 1514798.0 1390000.0 6.88 2003639.0 1857290.01118305 6.85181068542605 8.68 0.886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D17 compound treatment 173696.0 16400.0 0.39 125320.0 -2940.0 -0.09 138017.0 -8331.98881695099 -0.210635119318899 0.054 0.1195 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D18 compound treatment 174232.0 17000.0 0.4 117326.0 -10900.0 -0.33 125469.0 -20879.988816951 -0.551277087716393 -0.2769 -0.3651 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D19 compound treatment 185075.0 27800.0 0.64 130142.0 1880.0 0.05 140014.0 -6334.98881695099 -0.159076934568054 0.3088 0.4669 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D20 compound treatment 175528.0 18300.0 0.43 124259.0 -4000.0 -0.12 130575.0 -15773.988816951 -0.40907217079284 -0.055 -0.0907 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D21 compound treatment 195912.0 38700.0 0.86 144545.0 16300.0 0.45 149757.0 3408.01118304901 0.0828724738177139 0.8033 0.8242 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D22 compound treatment 196068.0 38800.0 0.87 147558.0 19300.0 0.52 136202.0 -10146.988816951 -0.258102654336564 0.6526 0.6252 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D23 compound treatment 182896.0 25600.0 0.59 138881.0 10600.0 0.3 157901.0 11552.011183049 0.27369430933031 0.6717 0.9363 3187357 PK04_095083 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 D24 compound treatment 164265.0 7000.0 0.17 140912.0 12700.0 0.35 146297.0 -51.9888169509941 -0.00127855246301433 0.3005 0.7701 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E01 mock treatment 120919.0 -36300.0 -1.02 111742.0 -16500.0 -0.51 128730.0 -17618.988816951 -0.459868415892847 -1.1496 -0.9344 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E02 mock treatment 146339.0 -10900.0 -0.28 117740.0 -10500.0 -0.32 137900.0 -8448.98881695099 -0.213677416039709 -0.4696 -0.9876 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E03 compound treatment 138734.0 -18500.0 -0.49 109386.0 -18900.0 -0.59 127558.0 -18790.988816951 -0.492478658258885 -0.9075 -0.9961 3068636 PK04_095085 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E04 compound treatment 134646.0 -22600.0 -0.61 109626.0 -18600.0 -0.58 128661.0 -17687.988816951 -0.461780869329982 -0.9522 -0.9935 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E05 compound treatment 154249.0 -3010.0 -0.08 129128.0 870.0 0.03 144808.0 -1540.98881695099 -0.0380833444720678 -0.0512 -0.5788 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E06 compound treatment 143337.0 -13900.0 -0.36 125362.0 -2900.0 -0.08 150502.0 4153.01118304901 0.10074540883949 -0.2003 -0.519 3186428 PK04_095088 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E07 compound treatment 160177.0 2920.0 0.07 123887.0 -4370.0 -0.13 149275.0 2926.01118304901 0.0712630168332995 0.0083 0.0507 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E08 compound treatment 147044.0 -10200.0 -0.26 115845.0 -12400.0 -0.38 165063.0 18714.011183049 0.433603314632267 -0.1197 -0.1893 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E09 mock treatment 154018.0 -3240.0 -0.08 129962.0 1700.0 0.05 152081.0 5732.01118304901 0.138343523357354 0.0611 0.3636 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E10 mock treatment 175724.0 18500.0 0.44 140071.0 11800.0 0.33 157067.0 10718.011183049 0.254603975053988 0.5883 0.9768 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E11 compound treatment 146633.0 -10600.0 -0.27 121480.0 -6780.0 -0.2 153721.0 7372.01118304901 0.176992494438456 -0.1725 -0.4498 3068004 PK04_095091 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E12 compound treatment 165599.0 8340.0 0.2 121958.0 -6300.0 -0.19 149474.0 3125.01118304901 0.0760605310783152 0.0529 0.1847 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E13 compound treatment 120157.0 -37100.0 -1.04 115531.0 -12700.0 -0.39 130536.0 -15812.988816951 -0.410139155606867 -1.0637 -0.896 3187346 PK04_095093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCN3CCOCC3)c4ccccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E14 compound treatment 119284.0 -38000.0 -1.07 117063.0 -11200.0 -0.34 134214.0 -12134.988816951 -0.310773022589903 -0.9943 -0.8522 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E15 compound treatment 149871.0 -7390.0 -0.19 130062.0 1800.0 0.05 137915.0 -8433.98881695099 -0.213287243320229 -0.202 -0.6979 3067574 PK04_095095 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E16 compound treatment 145687.0 -11600.0 -0.3 122774.0 -5480.0 -0.16 140462.0 -5886.98881695099 -0.147605404640579 -0.3518 -0.9479 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E17 mock treatment 142732.0 -14500.0 -0.38 123373.0 -4880.0 -0.14 147389.0 1040.01118304901 0.0254855430655425 -0.2876 -0.7074 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E18 mock treatment 148090.0 -9170.0 -0.24 123305.0 -4950.0 -0.15 146088.0 -260.988816950994 -0.00642285895411105 -0.2241 -0.8084 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E19 compound treatment 144618.0 -12600.0 -0.33 124821.0 -3440.0 -0.1 147582.0 1233.01118304901 0.0301959774588104 -0.2303 -0.6684 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E20 compound treatment 151905.0 -5360.0 -0.14 121219.0 -7040.0 -0.21 159713.0 13364.011183049 0.314827894321959 -0.0178 -0.0443 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E21 compound treatment 154224.0 -3040.0 -0.08 130513.0 2260.0 0.06 158347.0 11998.011183049 0.283862235525527 0.1572 0.5222 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E22 compound treatment 202095.0 44800.0 0.98 146308.0 18100.0 0.49 156943.0 10594.011183049 0.251757021958051 0.997 0.8836 3187591 PK04_095100 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E23 compound treatment 150978.0 -6280.0 -0.16 123960.0 -4300.0 -0.13 152325.0 5976.01118304901 0.144119492751877 -0.0822 -0.3293 3187263 PK04_095101 CC(C)N1[C@H]([C@H](C(=O)NCc2ccccc2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 E24 compound treatment 189786.0 32500.0 0.74 126044.0 -2210.0 -0.06 153084.0 6735.01118304901 0.162028858178643 0.4824 0.6359 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F01 mock treatment 147085.0 -10200.0 -0.26 107320.0 -20900.0 -0.66 129734.0 -16614.988816951 -0.432145209044249 -0.7816 -0.9406 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F02 mock treatment 126567.0 -30700.0 -0.85 108263.0 -20000.0 -0.63 118151.0 -28197.988816951 -0.764331863356925 -1.2915 -0.9928 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F03 compound treatment 114769.0 -42500.0 -1.22 95378.0 -32900.0 -1.09 109122.0 -37226.988816951 -1.04348266886169 -1.935 -0.9978 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F04 compound treatment 150831.0 -6430.0 -0.16 133596.0 5340.0 0.15 139322.0 -7026.98881695099 -0.176864351758183 -0.1089 -0.3822 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F05 compound treatment 148497.0 -8760.0 -0.22 113545.0 -14700.0 -0.45 506678.0 360329.011183049 4.12636077888395 1.9917 0.4791 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F06 compound treatment 152185.0 -5080.0 -0.13 122581.0 -5680.0 -0.17 134894.0 -11454.988816951 -0.292676303401865 -0.3404 -0.9422 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F07 compound treatment 158073.0 812.0 0.02 125007.0 -3250.0 -0.1 149392.0 3043.01118304901 0.0740844160980901 -7.0E-4 -0.0057 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F08 compound treatment 127410.0 -29900.0 -0.82 111280.0 -17000.0 -0.53 117812.0 -28536.988816951 -0.774478250129209 -1.2242 -0.9838 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F09 mock treatment 167191.0 9930.0 0.24 137014.0 8760.0 0.25 146881.0 532.011183049006 0.0130586484743204 0.2884 0.8378 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F10 mock treatment 153820.0 -3440.0 -0.09 127557.0 -701.0 -0.02 147387.0 1038.01118304901 0.0254366991747788 -0.0472 -0.509 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F11 compound treatment 155044.0 -2220.0 -0.06 127288.0 -970.0 -0.03 205908.0 59559.011183049 1.22658993502156 0.6597 0.5372 3187257 PK04_095109 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F12 compound treatment 178217.0 21000.0 0.49 399685.0 271000.0 3.96 165859.0 19510.011183049 0.450942682394899 2.831 0.7048 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F13 compound treatment 160916.0 3660.0 0.09 112589.0 -15700.0 -0.48 134294.0 -12054.988816951 -0.308639612079302 -0.4051 -0.698 3068554 PK04_095111 COCCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F14 compound treatment 116811.0 -40400.0 -1.15 103650.0 -24600.0 -0.79 120249.0 -26099.988816951 -0.702094031055821 -1.5248 -0.9763 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F15 compound treatment 122659.0 -34600.0 -0.97 95691.0 -32600.0 -1.08 107809.0 -38539.988816951 -1.08568046891439 -1.8062 -0.9986 3186423 PK04_095113 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F16 compound treatment 146260.0 -11000.0 -0.28 126603.0 -1650.0 -0.05 133904.0 -12444.988816951 -0.319051071537531 -0.376 -0.8749 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F17 mock treatment 119623.0 -37600.0 -1.06 94766.0 -33500.0 -1.11 117889.0 -28459.988816951 -0.772171399805482 -1.7008 -0.9886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F18 mock treatment 136719.0 -20500.0 -0.55 109941.0 -18300.0 -0.57 123342.0 -23006.988816951 -0.612049095358658 -0.9986 -0.9989 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F19 compound treatment 153230.0 -4030.0 -0.1 127296.0 -962.0 -0.03 142465.0 -3883.98881695099 -0.0967349639356353 -0.1308 -0.9134 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F20 compound treatment 138659.0 -18600.0 -0.49 133577.0 5320.0 0.15 129802.0 -16546.988816951 -0.430274575000876 -0.4451 -0.6634 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F21 compound treatment 165598.0 8340.0 0.2 126522.0 -1740.0 -0.05 147371.0 1022.01118304901 0.0250459250666706 0.1023 0.4858 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F22 compound treatment 145818.0 -11400.0 -0.3 121424.0 -6830.0 -0.2 136879.0 -9469.98881695099 -0.24032865686395 -0.427 -0.9884 3187524 PK04_095118 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F23 compound treatment 157255.0 -5.62 0.0 124798.0 -3460.0 -0.1 143692.0 -2656.98881695099 -0.0659062976112785 -0.0969 -0.7991 3068017 PK04_095119 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)O)c4ccccc4C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 F24 compound treatment 157977.0 716.0 0.02 136358.0 8100.0 0.23 146260.0 -88.9888169509941 -0.00218875306874217 0.1408 0.615 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G01 compound treatment 154344.0 -2920.0 -0.07 118896.0 -9360.0 -0.28 138313.0 -8035.98881695099 -0.202949114436165 -0.3221 -0.908 3186418 PK04_095121 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G02 compound treatment 148543.0 -8720.0 -0.22 97997.0 -30300.0 -0.99 131092.0 -15256.988816951 -0.394955122239339 -0.9292 -0.8525 3067966 PK04_095122 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCN3CCOCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G03 mock treatment 154647.0 -2610.0 -0.07 115023.0 -13200.0 -0.4 130561.0 -15787.988816951 -0.409455157629369 -0.5077 -0.8767 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G04 mock treatment 162071.0 4810.0 0.12 123086.0 -5170.0 -0.15 139388.0 -6960.98881695099 -0.175164289187149 -0.1212 -0.4646 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G05 compound treatment 153605.0 -3660.0 -0.09 113347.0 -14900.0 -0.46 134689.0 -11659.988816951 -0.298123049488443 -0.49 -0.8836 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G06 compound treatment 123591.0 -33700.0 -0.94 128420.0 162.0 0.0 145051.0 -1297.98881695099 -0.0320522600404572 -0.5565 -0.5939 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G07 compound treatment 131632.0 -25600.0 -0.69 127602.0 -656.0 -0.02 151289.0 4940.01118304901 0.119532745084103 -0.3425 -0.4864 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G08 compound treatment 166446.0 9190.0 0.22 127006.0 -1250.0 -0.04 151658.0 5309.01118304901 0.12830878318525 0.1817 0.6995 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G09 compound treatment 173196.0 15900.0 0.38 143853.0 15600.0 0.43 156310.0 9961.01118304901 0.237188986134204 0.6028 0.9741 3187442 PK04_095127 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G10 compound treatment 168395.0 11100.0 0.27 126862.0 -1400.0 -0.04 153284.0 6935.01118304901 0.166733582846765 0.2278 0.7147 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G11 compound treatment 147685.0 -9580.0 -0.25 125462.0 -2800.0 -0.08 143683.0 -2665.98881695099 -0.0661315122767526 -0.2276 -0.8503 3187434 PK04_095129 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G12 compound treatment 166345.0 9080.0 0.22 183241.0 55000.0 1.33 160353.0 14004.011183049 0.329245162211278 1.0825 0.7826 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G13 compound treatment 155936.0 -1320.0 -0.03 116570.0 -11700.0 -0.35 139667.0 -6681.98881695099 -0.167985999493709 -0.321 -0.8148 3068507 PK04_095131 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G14 compound treatment 146221.0 -11000.0 -0.28 97126.0 -31100.0 -1.02 132890.0 -13458.988816951 -0.34625199824224 -0.9553 -0.855 3187162 PK04_095132 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G15 compound treatment 158603.0 1340.0 0.03 128830.0 572.0 0.02 148313.0 1964.01118304901 0.0479833611750518 0.0565 0.9306 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G16 compound treatment 175526.0 18300.0 0.43 123828.0 -4430.0 -0.13 132181.0 -14167.988816951 -0.365384566134539 -0.0373 -0.0642 3187426 PK04_095134 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G17 compound treatment 161249.0 3990.0 0.1 115481.0 -12800.0 -0.39 131362.0 -14986.988816951 -0.387602732053633 -0.3919 -0.7021 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G18 compound treatment 131835.0 -25400.0 -0.69 124366.0 -3890.0 -0.11 141354.0 -4994.98881695099 -0.124867071403982 -0.5353 -0.7558 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G19 mock treatment 138516.0 -18700.0 -0.5 128122.0 -136.0 0.0 154251.0 7902.01118304901 0.189396300671737 -0.1793 -0.3377 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G20 mock treatment 153922.0 -3340.0 -0.08 126266.0 -1990.0 -0.06 152595.0 6246.01118304901 0.150500400865813 0.0047 0.0258 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G21 compound treatment 155687.0 -1570.0 -0.04 119993.0 -8260.0 -0.25 148442.0 2093.01118304901 0.0511135240090749 -0.1362 -0.5323 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G22 compound treatment 171498.0 14200.0 0.34 140912.0 12700.0 0.35 161820.0 15471.011183049 0.362076084834948 0.608 0.9997 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G23 compound treatment 150110.0 -7150.0 -0.18 122206.0 -6050.0 -0.18 136476.0 -9872.98881695099 -0.250899174287471 -0.3539 -0.9872 3068478 PK04_095139 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 G24 compound treatment 167631.0 10400.0 0.25 144269.0 16000.0 0.44 162005.0 15656.011183049 0.366195102465733 0.6094 0.9767 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H01 compound treatment 158786.0 1530.0 0.04 135248.0 6990.0 0.2 147542.0 1193.01118304901 0.0292202093857459 0.1529 0.7516 3068149 PK04_095141 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H02 compound treatment 142140.0 -15100.0 -0.4 117809.0 -10400.0 -0.32 130904.0 -15444.988816951 -0.400082719485154 -0.6415 -0.9946 3068236 PK04_095142 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H03 mock treatment 147136.0 -10100.0 -0.26 119163.0 -9090.0 -0.27 136655.0 -9693.98881695099 -0.246200503441889 -0.4504 -0.9991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H04 mock treatment 155333.0 -1930.0 -0.05 118263.0 -9990.0 -0.3 138722.0 -7626.98881695099 -0.192354197936897 -0.313 -0.8675 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H05 compound treatment 152234.0 -5030.0 -0.13 114132.0 -14100.0 -0.43 142923.0 -3425.98881695099 -0.0851982109624581 -0.3727 -0.8115 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H06 compound treatment 161168.0 3910.0 0.1 115823.0 -12400.0 -0.38 135776.0 -10572.988816951 -0.269328979310824 -0.3185 -0.6712 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H07 compound treatment 180492.0 23200.0 0.54 135524.0 7270.0 0.21 151514.0 5165.01118304901 0.124886467985649 0.5031 0.8496 3068458 PK04_095145 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H08 compound treatment 150429.0 -6830.0 -0.17 111387.0 -16900.0 -0.52 132071.0 -14277.988816951 -0.368361364367647 -0.615 -0.9279 3068401 PK04_095146 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H09 compound treatment 164743.0 7480.0 0.18 127457.0 -801.0 -0.02 154841.0 8492.01118304901 0.203155117564038 0.2092 0.7633 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H10 compound treatment 182348.0 25100.0 0.58 178912.0 50700.0 1.24 150749.0 4400.01118304901 0.106652091534637 1.1116 0.8106 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H11 compound treatment 181481.0 24200.0 0.56 643395.0 515000.0 5.24 245858.0 99509.011183049 1.8498161271506 4.4202 0.7909 3187589 PK04_095149 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H12 compound treatment 170453.0 13200.0 0.32 146775.0 18500.0 0.5 154791.0 8442.01118304901 0.201991119047985 0.5895 0.9396 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H13 compound treatment 156973.0 -288.0 -0.01 144006.0 15700.0 0.43 152039.0 5690.01118304901 0.137348385708773 0.3244 0.716 3187261 PK04_095151 CC(C)N1[C@H]([C@H](C(=O)NC2CC2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H14 compound treatment 142240.0 -15000.0 -0.39 116522.0 -11700.0 -0.36 133387.0 -12961.988816951 -0.332896044063925 -0.6246 -0.9977 3186980 PK04_095152 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H15 compound treatment 154878.0 -2380.0 -0.06 124417.0 -3840.0 -0.11 150539.0 4190.01118304901 0.101630815694553 -0.0412 -0.252 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H16 compound treatment 149520.0 -7740.0 -0.2 120458.0 -7800.0 -0.23 128673.0 -17675.988816951 -0.461448202203464 -0.5152 -0.9308 3186978 PK04_095154 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H17 compound treatment 168419.0 11200.0 0.27 128531.0 273.0 0.01 149109.0 2760.01118304901 0.0672563280147454 0.1988 0.7163 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H18 compound treatment 155429.0 -1830.0 -0.05 117043.0 -11200.0 -0.34 145761.0 -587.988816950994 -0.0144857851357581 -0.2311 -0.6733 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H19 mock treatment 173485.0 16200.0 0.39 123029.0 -5230.0 -0.15 145459.0 -889.988816950994 -0.0219476905242238 0.1206 0.2898 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H20 mock treatment 150628.0 -6630.0 -0.17 112737.0 -15500.0 -0.48 132902.0 -13446.988816951 -0.345928980712075 -0.5734 -0.9339 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H21 compound treatment 178268.0 21000.0 0.49 129345.0 1090.0 0.03 139401.0 -6947.98881695099 -0.174829517428435 0.2015 0.385 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H22 compound treatment 186952.0 29700.0 0.68 149232.0 21000.0 0.56 154044.0 7695.01118304901 0.184556785913696 0.8247 0.9139 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H23 compound treatment 181553.0 24300.0 0.56 162815.0 34600.0 0.89 176477.0 30128.011183049 0.674420787990955 1.2282 0.9824 3068599 PK04_095159 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NC4CC4)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 H24 compound treatment 160758.0 3500.0 0.09 144374.0 16100.0 0.44 164691.0 18342.011183049 0.4254709193108 0.5502 0.8889 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I01 compound treatment 128879.0 -28400.0 -0.78 119757.0 -8500.0 -0.25 131584.0 -14764.988816951 -0.38156775295518 -0.8151 -0.9047 3187165 PK04_095161 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I02 compound treatment 115315.0 -41900.0 -1.2 116959.0 -11300.0 -0.34 124558.0 -21790.988816951 -0.577192984997202 -1.2243 -0.8899 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I03 compound treatment 151221.0 -6040.0 -0.15 120486.0 -7770.0 -0.23 157736.0 11387.011183049 0.269925398609154 -0.0669 -0.1725 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I04 compound treatment 135014.0 -22200.0 -0.6 126319.0 -1940.0 -0.06 136642.0 -9706.98881695099 -0.246541554987447 -0.5189 -0.802 3068019 PK04_095164 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I05 mock treatment 145532.0 -11700.0 -0.3 120659.0 -7600.0 -0.23 142603.0 -3745.98881695099 -0.0932551249611739 -0.3601 -0.9227 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I06 mock treatment 152533.0 -4730.0 -0.12 126112.0 -2150.0 -0.06 144985.0 -1363.98881695099 -0.0336893765792424 -0.1248 -0.896 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I07 compound treatment 146755.0 -10500.0 -0.27 124172.0 -4090.0 -0.12 151096.0 4747.01118304901 0.114934253465379 -0.1595 -0.5018 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I08 compound treatment 143729.0 -13500.0 -0.35 128641.0 383.0 0.01 155970.0 9621.01118304901 0.229340020822212 -0.0645 -0.1533 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I09 compound treatment 156606.0 -655.0 -0.02 135698.0 7440.0 0.21 152098.0 5749.01118304901 0.138746240840138 0.192 0.7608 3067971 PK04_095167 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I10 compound treatment 177192.0 19900.0 0.47 136600.0 8340.0 0.23 159770.0 13421.011183049 0.316114271655338 0.5887 0.9616 3068641 PK04_095168 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I11 compound treatment 190954.0 33700.0 0.76 134204.0 5950.0 0.17 189885.0 43536.011183049 0.937368631602247 1.0788 0.8843 3187358 PK04_095169 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I12 compound treatment 177700.0 20400.0 0.48 130156.0 1900.0 0.05 147092.0 743.011183049006 0.0182252270871637 0.3192 0.6603 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I13 compound treatment 129063.0 -28200.0 -0.77 116980.0 -11300.0 -0.34 129008.0 -17340.988816951 -0.452172539909278 -0.9029 -0.9444 3067962 PK04_095171 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I14 compound treatment 116363.0 -40900.0 -1.17 123456.0 -4800.0 -0.14 124241.0 -22107.988816951 -0.586250468868972 -1.0939 -0.833 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I15 compound treatment 137246.0 -20000.0 -0.53 126579.0 -1680.0 -0.05 127905.0 -18443.988816951 -0.482795541824139 -0.6141 -0.853 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I16 compound treatment 140997.0 -16300.0 -0.43 124147.0 -4110.0 -0.12 146553.0 204.011183049006 0.00501300388836925 -0.3135 -0.7065 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I17 compound treatment 141367.0 -15900.0 -0.42 124347.0 -3910.0 -0.12 148813.0 2464.01118304901 0.0601011435832718 -0.2724 -0.6241 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I18 compound treatment 149724.0 -7540.0 -0.19 125491.0 -2770.0 -0.08 153345.0 6996.01118304901 0.168167326346368 -0.0609 -0.2269 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I19 compound treatment 142358.0 -14900.0 -0.39 120943.0 -7310.0 -0.22 147069.0 720.011183049006 0.0176623918823545 -0.3407 -0.7625 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I20 compound treatment 139515.0 -17700.0 -0.47 127075.0 -1180.0 -0.03 157322.0 10973.011183049 0.260451601019456 -0.1398 -0.2604 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I21 mock treatment 156085.0 -1180.0 -0.03 133588.0 5330.0 0.15 147955.0 1606.01118304901 0.0392827607436041 0.0933 0.585 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I22 mock treatment 177753.0 20500.0 0.48 139029.0 10800.0 0.3 150692.0 4343.01118304901 0.105289846964827 0.5121 0.8875 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I23 compound treatment 153454.0 -3810.0 -0.1 126810.0 -1450.0 -0.04 137870.0 -8478.98881695099 -0.214457880374164 -0.2037 -0.8531 3068550 PK04_095179 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(C)C)C(=O)c3ccccc23)c4ccc(CO)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 I24 compound treatment 186506.0 29200.0 0.67 136438.0 8180.0 0.23 154752.0 8403.01118304901 0.201082943146775 0.6359 0.8635 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J01 compound treatment 147410.0 -9850.0 -0.25 108474.0 -19800.0 -0.62 131862.0 -14486.988816951 -0.374023532964249 -0.7203 -0.9387 3187273 PK04_095181 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J02 compound treatment 116194.0 -41100.0 -1.17 112377.0 -15900.0 -0.49 124485.0 -21863.988816951 -0.579276961584124 -1.2941 -0.9268 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J03 compound treatment 125538.0 -31700.0 -0.88 98112.0 -30100.0 -0.99 107673.0 -38675.988816951 -1.09007554808705 -1.7052 -0.9961 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J04 compound treatment 144537.0 -12700.0 -0.33 127271.0 -987.0 -0.03 135298.0 -11050.988816951 -0.281964584685003 -0.37 -0.8503 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J05 mock treatment 126952.0 -30300.0 -0.83 96977.0 -31300.0 -1.03 115155.0 -31193.988816951 -0.854885961450806 -1.5689 -0.9954 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J06 mock treatment 137334.0 -19900.0 -0.53 112080.0 -16200.0 -0.5 115209.0 -31139.988816951 -0.853236015719896 -1.0868 -0.969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J07 compound treatment 140270.0 -17000.0 -0.45 125302.0 -2960.0 -0.09 142940.0 -3408.98881695099 -0.084770666554873 -0.3571 -0.771 3186420 PK04_095185 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J08 compound treatment 146213.0 -11000.0 -0.29 132231.0 3970.0 0.11 136856.0 -9492.98881695099 -0.240931157758259 -0.2382 -0.6102 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J09 compound treatment 173084.0 15800.0 0.38 124008.0 -4250.0 -0.13 156404.0 10055.011183049 0.239356015482513 0.2832 0.6111 3186426 PK04_095187 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J10 compound treatment 150840.0 -6420.0 -0.16 121468.0 -6790.0 -0.2 145127.0 -1221.98881695099 -0.0301679775340623 -0.2285 -0.8731 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J11 compound treatment 155274.0 -1990.0 -0.05 122533.0 -5720.0 -0.17 145823.0 -525.988816950994 -0.0129557033373272 -0.1343 -0.7569 3187270 PK04_095189 CC(C)NC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J12 compound treatment 150777.0 -6480.0 -0.16 130154.0 1900.0 0.05 148780.0 2431.01118304901 0.0593025841261937 -0.0295 -0.1604 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J13 compound treatment 153344.0 -3920.0 -0.1 115668.0 -12600.0 -0.38 136402.0 -9946.98881695099 -0.25284331483215 -0.4245 -0.9034 3186421 PK04_095191 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J14 compound treatment 133824.0 -23400.0 -0.63 114534.0 -13700.0 -0.42 130287.0 -16061.988816951 -0.416958283846285 -0.8468 -0.9799 3068150 PK04_095192 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J15 compound treatment 136260.0 -21000.0 -0.56 105652.0 -22600.0 -0.72 115045.0 -31303.988816951 -0.858249007125963 -1.2327 -0.9856 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J16 compound treatment 159887.0 2630.0 0.06 127010.0 -1250.0 -0.04 137184.0 -9164.98881695099 -0.232347868281849 -0.1176 -0.4821 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J17 compound treatment 140635.0 -16600.0 -0.44 113652.0 -14600.0 -0.45 127796.0 -18552.988816951 -0.485834663072041 -0.7917 -0.999 3067973 PK04_095195 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J18 compound treatment 141431.0 -15800.0 -0.41 111001.0 -17300.0 -0.54 119248.0 -27100.988816951 -0.731670245200177 -0.9712 -0.974 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J19 compound treatment 129724.0 -27500.0 -0.75 133662.0 5400.0 0.15 148946.0 2597.01118304901 0.0633178444558331 -0.3078 -0.4006 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J20 compound treatment 153629.0 -3630.0 -0.09 128803.0 545.0 0.02 144994.0 -1354.98881695099 -0.0334660914699995 -0.0631 -0.6386 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J21 mock treatment 165797.0 8540.0 0.21 193525.0 65300.0 1.53 153753.0 7404.01118304901 0.177742594152902 1.103 0.7119 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J22 mock treatment 155864.0 -1400.0 -0.03 120301.0 -7960.0 -0.24 146846.0 497.011183049006 0.0122009428836698 -0.1506 -0.6251 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J23 compound treatment 156663.0 -598.0 -0.01 120081.0 -8180.0 -0.24 148418.0 2069.01118304901 0.0505313671690898 -0.1208 -0.4824 3187082 PK04_095199 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 J24 compound treatment 154171.0 -3090.0 -0.08 127924.0 -334.0 -0.01 149857.0 3508.01118304901 0.0852765354785292 -0.0013 -0.0111 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K01 compound treatment 158393.0 1130.0 0.03 111216.0 -17000.0 -0.53 143875.0 -2473.98881695099 -0.0613298432254103 -0.3242 -0.6087 3187514 PK04_095201 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K02 compound treatment 138725.0 -18500.0 -0.49 96071.0 -32200.0 -1.06 129153.0 -17195.988816951 -0.448164451552619 -1.1554 -0.9218 3187168 PK04_095202 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccc(OC(F)(F)F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K03 compound treatment 151590.0 -5670.0 -0.14 125583.0 -2670.0 -0.08 146664.0 315.011183049006 0.00773770333447781 -0.1239 -0.7551 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K04 compound treatment 170494.0 13200.0 0.32 124801.0 -3460.0 -0.1 141630.0 -4718.98881695099 -0.117858879488899 0.0565 0.1597 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K05 compound treatment 154776.0 -2480.0 -0.06 116434.0 -11800.0 -0.36 140536.0 -5812.98881695099 -0.145713869275299 -0.3275 -0.8343 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K06 compound treatment 151556.0 -5700.0 -0.14 134627.0 6370.0 0.18 136310.0 -10038.988816951 -0.255261721026527 -0.1267 -0.3678 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K07 mock treatment 135445.0 -21800.0 -0.58 126642.0 -1620.0 -0.05 153191.0 6842.01118304901 0.16454663474081 -0.2689 -0.4425 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K08 mock treatment 167837.0 10600.0 0.26 128738.0 480.0 0.01 153069.0 6720.01118304901 0.161675761031781 0.2489 0.8223 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K09 compound treatment 168992.0 11700.0 0.28 129373.0 1120.0 0.03 157573.0 11224.011183049 0.266198325607398 0.3354 0.8611 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K10 compound treatment 185454.0 28200.0 0.65 130877.0 2620.0 0.08 160048.0 13699.011183049 0.322381619450487 0.6035 0.8297 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K11 compound treatment 139385.0 -17900.0 -0.47 119345.0 -8910.0 -0.27 126083.0 -20265.988816951 -0.53390464999524 -0.7351 -0.9659 3068556 PK04_095209 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5CCCCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K12 compound treatment 161305.0 4040.0 0.1 148540.0 20300.0 0.55 164004.0 17655.011183049 0.410403252060985 0.6105 0.8831 3067978 PK04_095210 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K13 compound treatment 148988.0 -8270.0 -0.21 104199.0 -24100.0 -0.77 121403.0 -24945.988816951 -0.668262844631299 -0.9513 -0.915 3068499 PK04_095211 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K14 compound treatment 150372.0 -6890.0 -0.18 112463.0 -15800.0 -0.49 130673.0 -15675.988816951 -0.406392308370536 -0.6173 -0.9377 3068588 PK04_095212 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K15 mock treatment 162723.0 5460.0 0.13 123658.0 -4600.0 -0.14 143518.0 -2830.98881695099 -0.0702628289254652 -0.0416 -0.2047 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K16 mock treatment 162607.0 5350.0 0.13 124718.0 -3540.0 -0.1 147670.0 1321.01118304901 0.0323417703442168 0.0343 0.2011 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K17 compound treatment 161676.0 4420.0 0.11 117709.0 -10500.0 -0.32 136572.0 -9776.98881695099 -0.248378505033203 -0.2647 -0.6326 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K18 compound treatment 162779.0 5520.0 0.14 134424.0 6170.0 0.17 158577.0 12228.011183049 0.289094659077144 0.3461 0.9507 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K19 compound treatment 126748.0 -30500.0 -0.84 128117.0 -141.0 0.0 144918.0 -1430.98881695099 -0.0353520267020822 -0.5075 -0.6039 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K20 compound treatment 174698.0 17400.0 0.41 128196.0 -61.7 0.0 160384.0 14035.011183049 0.329942037183986 0.4279 0.8095 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K21 compound treatment 175616.0 18400.0 0.43 129633.0 1380.0 0.04 157016.0 10667.011183049 0.253433320544361 0.4196 0.8328 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K22 compound treatment 151460.0 -5800.0 -0.15 131226.0 2970.0 0.09 159853.0 13504.011183049 0.317986598236709 0.1477 0.4097 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K23 mock treatment 132950.0 -24300.0 -0.66 114687.0 -13600.0 -0.42 115985.0 -30363.988816951 -0.829598435575901 -1.0968 -0.9658 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 K24 mock treatment 171953.0 14700.0 0.35 147884.0 19600.0 0.53 166943.0 20594.011183049 0.474420204584454 0.7829 0.9864 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L01 compound treatment 160393.0 3130.0 0.08 144171.0 15900.0 0.44 131770.0 -14578.988816951 -0.376518571442453 0.079 0.1359 3187175 PK04_095219 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L02 compound treatment 143516.0 -13700.0 -0.36 116626.0 -11600.0 -0.35 125189.0 -21159.988816951 -0.559224570382809 -0.7333 -0.9752 3186714 PK04_095220 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L03 compound treatment 139611.0 -17600.0 -0.47 109909.0 -18300.0 -0.57 138623.0 -7725.98881695099 -0.194916053467 -0.7114 -0.9328 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L04 compound treatment 149496.0 -7760.0 -0.2 112186.0 -16100.0 -0.5 131003.0 -15345.988816951 -0.397381712989771 -0.6306 -0.9467 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L05 compound treatment 160135.0 2870.0 0.07 127703.0 -555.0 -0.02 149904.0 3555.01118304901 0.0864059067268195 0.0816 0.7219 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L06 compound treatment 170331.0 13100.0 0.31 124423.0 -3830.0 -0.11 140880.0 -5468.98881695099 -0.136933090773051 0.0368 0.102 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L07 mock treatment 171228.0 14000.0 0.33 122165.0 -6090.0 -0.18 143653.0 -2695.98881695099 -0.0668823248191522 0.0498 0.1291 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L08 mock treatment 153670.0 -3590.0 -0.09 114478.0 -13800.0 -0.42 127385.0 -18963.988816951 -0.497315117645328 -0.5829 -0.8854 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L09 compound treatment 182891.0 25600.0 0.59 135630.0 7370.0 0.21 135558.0 -10790.988816951 -0.275086542995522 0.3038 0.4428 3187518 PK04_095225 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L10 compound treatment 191093.0 33800.0 0.77 143426.0 15200.0 0.42 166751.0 20402.011183049 0.470273140937962 0.9539 0.9634 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L11 compound treatment 188191.0 30900.0 0.71 170896.0 42600.0 1.07 172749.0 26400.011183049 0.597573933976885 1.3688 0.9691 3187076 PK04_095227 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L12 compound treatment 172158.0 14900.0 0.36 141766.0 13500.0 0.37 152650.0 6301.01118304901 0.151798861342103 0.5084 0.9461 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L13 compound treatment 155686.0 -1570.0 -0.04 138762.0 10500.0 0.29 124678.0 -21670.988816951 -0.57376962776347 -0.1847 -0.286 3187347 PK04_095229 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(C)C)C(=O)c3ccccc32)c4ccc(CO)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L14 compound treatment 126281.0 -31000.0 -0.85 110110.0 -18100.0 -0.57 125062.0 -21286.988816951 -0.562834544446458 -1.1442 -0.9793 3068194 PK04_095230 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(C)C)C4=O)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L15 mock treatment 163747.0 6490.0 0.16 122687.0 -5570.0 -0.17 141405.0 -4943.98881695099 -0.123571106020368 -0.0751 -0.2886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L16 mock treatment 157939.0 678.0 0.02 113483.0 -14800.0 -0.45 135692.0 -10656.988816951 -0.271546475085462 -0.4091 -0.773 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L17 compound treatment 164430.0 7170.0 0.18 142562.0 14300.0 0.39 148023.0 1674.01118304901 0.0409369509627246 0.3522 0.8131 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L18 compound treatment 175915.0 18700.0 0.44 126735.0 -1520.0 -0.04 150237.0 3888.01118304901 0.0943977893896819 0.283 0.6255 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L19 compound treatment 171305.0 14000.0 0.34 134989.0 6730.0 0.19 152679.0 6330.01118304901 0.15248331981494 0.392 0.9441 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L20 compound treatment 157012.0 -249.0 -0.01 114951.0 -13300.0 -0.41 128837.0 -17511.988816951 -0.456904557810634 -0.5021 -0.8209 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L21 compound treatment 187795.0 30500.0 0.7 136961.0 8700.0 0.24 143367.0 -2981.98881695099 -0.0740475714714901 0.5009 0.6747 3187163 PK04_095235 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L22 compound treatment 199881.0 42600.0 0.94 146487.0 18200.0 0.5 169704.0 23355.011183049 0.533523611535767 1.1375 0.9559 3186433 PK04_095236 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L23 mock treatment 180428.0 23200.0 0.54 160398.0 32100.0 0.83 161673.0 15324.011183049 0.358799762409308 0.9998 0.9472 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 L24 mock treatment 180078.0 22800.0 0.53 147034.0 18800.0 0.51 164111.0 17762.011183049 0.412754225676868 0.8396 0.9943 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M01 compound treatment 128722.0 -28500.0 -0.78 113538.0 -14700.0 -0.45 128915.0 -17433.988816951 -0.454745389744857 -0.974 -0.9645 3187444 PK04_095237 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M02 compound treatment 125886.0 -31400.0 -0.87 122527.0 -5730.0 -0.17 120463.0 -25885.988816951 -0.695798919579351 -0.9998 -0.8897 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M03 compound treatment 138325.0 -18900.0 -0.5 126877.0 -1380.0 -0.04 136244.0 -10104.988816951 -0.256997598507992 -0.4611 -0.8163 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M04 compound treatment 132646.0 -24600.0 -0.66 113268.0 -15000.0 -0.46 128940.0 -17408.988816951 -0.454053598578548 -0.9117 -0.9833 3068649 PK04_095240 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M05 compound treatment 146472.0 -10800.0 -0.28 130381.0 2120.0 0.06 138327.0 -8021.98881695099 -0.202585968097171 -0.2423 -0.6932 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M06 compound treatment 144034.0 -13200.0 -0.34 115593.0 -12700.0 -0.39 148202.0 1853.01118304901 0.0452878596101683 -0.3952 -0.7616 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M07 compound treatment 146752.0 -10500.0 -0.27 127994.0 -264.0 -0.01 143789.0 -2559.98881695099 -0.0634798359532146 -0.1974 -0.7095 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M08 compound treatment 147106.0 -10200.0 -0.26 128215.0 -42.7 0.0 162130.0 15781.011183049 0.368975548075242 0.0614 0.1358 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M09 mock treatment 153958.0 -3300.0 -0.08 130486.0 2230.0 0.06 148778.0 2429.01118304901 0.0592541810769538 0.0232 0.1923 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M10 mock treatment 161961.0 4700.0 0.12 130524.0 2270.0 0.07 147406.0 1057.01118304901 0.025900690365155 0.1193 0.8826 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M11 compound treatment 206281.0 49000.0 1.06 143775.0 15500.0 0.43 189711.0 43362.011183049 0.934084211640655 1.3996 0.9465 3186422 PK04_095245 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M12 compound treatment 165113.0 7850.0 0.19 141839.0 13600.0 0.38 146911.0 562.011183049006 0.0137936682856661 0.335 0.7951 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M13 mock treatment 122058.0 -35200.0 -0.98 106902.0 -21400.0 -0.67 131590.0 -14758.988816951 -0.38140477442785 -1.1776 -0.9403 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M14 mock treatment 118143.0 -39100.0 -1.11 118510.0 -9750.0 -0.29 124181.0 -22167.988816951 -0.587967128228776 -1.1492 -0.8916 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M15 compound treatment 138809.0 -18500.0 -0.49 121292.0 -6970.0 -0.21 129850.0 -16498.988816951 -0.428954662474718 -0.6491 -0.9519 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M16 compound treatment 136657.0 -20600.0 -0.55 124387.0 -3870.0 -0.11 143384.0 -2964.98881695099 -0.0736212852910204 -0.425 -0.7522 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M17 compound treatment 146925.0 -10300.0 -0.27 125207.0 -3050.0 -0.09 145397.0 -951.988816950994 -0.0234814401048989 -0.219 -0.7769 3187431 PK04_095249 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M18 compound treatment 151973.0 -5290.0 -0.13 131401.0 3140.0 0.09 149215.0 2866.01118304901 0.0698153142761976 0.015 0.0851 3187074 PK04_095250 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M19 compound treatment 145379.0 -11900.0 -0.31 115822.0 -12400.0 -0.38 137416.0 -8932.98881695099 -0.226288293755738 -0.5268 -0.9797 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M20 compound treatment 150299.0 -6960.0 -0.18 136945.0 8690.0 0.24 152410.0 6061.01118304901 0.146129489377061 0.1229 0.3666 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M21 compound treatment 151904.0 -5360.0 -0.14 131914.0 3660.0 0.1 143133.0 -3215.98881695099 -0.0799201635838525 -0.0641 -0.3389 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M22 compound treatment 165224.0 7960.0 0.19 130547.0 2290.0 0.07 155515.0 9166.01118304901 0.218809769640749 0.2763 0.922 3187428 PK04_095254 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M23 compound treatment 205667.0 48400.0 1.05 128519.0 261.0 0.01 194019.0 47670.011183049 1.01446285076764 1.1979 0.8193 3187081 PK04_095255 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 M24 compound treatment 158415.0 1150.0 0.03 131312.0 3050.0 0.09 147835.0 1486.01118304901 0.0363618114442716 0.0882 0.8893 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N01 compound treatment 143638.0 -13600.0 -0.35 104446.0 -23800.0 -0.76 255576.0 109227.011183049 1.98368586501019 0.5023 0.2333 3187360 PK04_095257 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N02 compound treatment 139961.0 -17300.0 -0.46 115946.0 -12300.0 -0.37 130136.0 -16212.988816951 -0.421099349221355 -0.7225 -0.9969 3068231 PK04_095258 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N03 compound treatment 130322.0 -26900.0 -0.73 105272.0 -23000.0 -0.73 120751.0 -25597.988816951 -0.687342405465621 -1.2413 -0.9996 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N04 compound treatment 151065.0 -6200.0 -0.16 130624.0 2370.0 0.07 135798.0 -10550.988816951 -0.268748416715017 -0.2068 -0.6486 3187527 PK04_095260 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N05 compound treatment 145521.0 -11700.0 -0.3 113516.0 -14700.0 -0.45 128190.0 -18158.988816951 -0.474860224822001 -0.711 -0.9833 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N06 compound treatment 136182.0 -21100.0 -0.56 122637.0 -5620.0 -0.17 131925.0 -14423.988816951 -0.372315891546556 -0.6357 -0.9153 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N07 compound treatment 123733.0 -33500.0 -0.93 120772.0 -7490.0 -0.22 144087.0 -2261.98881695099 -0.0560350852802304 -0.6996 -0.7286 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N08 compound treatment 152383.0 -4880.0 -0.12 127083.0 -1170.0 -0.03 142554.0 -3794.98881695099 -0.0944903541563971 -0.1456 -0.9146 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N09 mock treatment 161486.0 4230.0 0.1 118145.0 -10100.0 -0.31 148676.0 2327.01118304901 0.0567847907249752 -0.0833 -0.2544 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N10 mock treatment 153520.0 -3740.0 -0.09 135336.0 7080.0 0.2 142977.0 -3371.98881695099 -0.0838402956143294 0.0127 0.0535 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N11 compound treatment 160277.0 3020.0 0.07 128597.0 339.0 0.01 147427.0 1078.01118304901 0.0264134557192875 0.064 0.8026 3187070 PK04_095265 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N12 compound treatment 148336.0 -8920.0 -0.23 124820.0 -3440.0 -0.1 147148.0 799.011183049006 0.0195952544175897 -0.1792 -0.714 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N13 mock treatment 151939.0 -5320.0 -0.13 117708.0 -10500.0 -0.32 128143.0 -18205.988816951 -0.476167760739873 -0.5369 -0.912 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N14 mock treatment 142503.0 -14800.0 -0.39 121758.0 -6500.0 -0.19 135778.0 -10570.988816951 -0.269276197290231 -0.4897 -0.9631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N15 compound treatment 136658.0 -20600.0 -0.55 112448.0 -15800.0 -0.49 123004.0 -23344.988816951 -0.621791754791764 -0.9573 -0.9951 3186424 PK04_095267 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N16 compound treatment 155255.0 -2010.0 -0.05 129534.0 1280.0 0.04 143822.0 -2526.98881695099 -0.0626546939838035 -0.0439 -0.497 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N17 compound treatment 151596.0 -5660.0 -0.14 110057.0 -18200.0 -0.57 126730.0 -19618.988816951 -0.515680176021996 -0.7081 -0.908 3068455 PK04_095269 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N18 compound treatment 143009.0 -14300.0 -0.37 113075.0 -15200.0 -0.47 125596.0 -20752.988816951 -0.54767754930107 -0.8006 -0.9881 3068137 PK04_095270 CN(C)CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N19 compound treatment 111390.0 -45900.0 -1.33 102454.0 -25800.0 -0.83 131145.0 -15203.988816951 -0.393510786931532 -1.475 -0.9118 3068647 PK04_095271 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N20 compound treatment 156179.0 -1080.0 -0.03 119825.0 -8430.0 -0.25 142623.0 -3725.98881695099 -0.0927510654711913 -0.2151 -0.7949 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N21 compound treatment 166543.0 9280.0 0.23 134529.0 6270.0 0.18 152092.0 5743.01118304901 0.138604110279627 0.3127 0.9813 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N22 compound treatment 153052.0 -4210.0 -0.11 131342.0 3080.0 0.09 150141.0 3792.01118304901 0.092095589467037 0.0429 0.2579 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N23 compound treatment 169749.0 12500.0 0.3 147956.0 19700.0 0.53 151856.0 5507.01118304901 0.133009292894769 0.5575 0.8912 3068468 PK04_095275 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 N24 compound treatment 154053.0 -3210.0 -0.08 132714.0 4460.0 0.13 147534.0 1185.01118304901 0.0290250251816943 0.0436 0.2838 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O01 compound treatment 162835.0 5570.0 0.14 121654.0 -6600.0 -0.2 141067.0 -5281.98881695099 -0.13216829802926 -0.1108 -0.4053 3068590 PK04_095277 CC(C)NC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O02 compound treatment 153016.0 -4240.0 -0.11 100492.0 -27800.0 -0.9 127981.0 -18367.988816951 -0.48067790104066 -0.859 -0.8374 3067977 PK04_095278 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O03 compound treatment 172960.0 15700.0 0.37 124188.0 -4070.0 -0.12 147654.0 1305.01118304901 0.0319517178741932 0.165 0.4189 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O04 compound treatment 171833.0 14600.0 0.35 124845.0 -3410.0 -0.1 153626.0 7277.01118304901 0.174764732600888 0.2439 0.6065 3068637 PK04_095280 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O05 compound treatment 166530.0 9270.0 0.22 124885.0 -3370.0 -0.1 139775.0 -6573.98881695099 -0.165210921696198 -0.0228 -0.077 3068459 PK04_095281 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O06 compound treatment 191250.0 34000.0 0.77 144219.0 16000.0 0.44 168342.0 21993.011183049 0.504491688546766 0.9873 0.97 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O07 compound treatment 158699.0 1440.0 0.04 129388.0 1130.0 0.03 156579.0 10230.011183049 0.243386948349997 0.18 0.7254 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O08 compound treatment 161585.0 4320.0 0.11 122665.0 -5590.0 -0.17 154691.0 8342.01118304901 0.199662010906855 0.081 0.2888 3187364 PK04_095284 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O09 compound treatment 163278.0 6020.0 0.15 123189.0 -5070.0 -0.15 151142.0 4793.01118304901 0.116030786253427 0.0655 0.2727 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O10 compound treatment 158027.0 766.0 0.02 126369.0 -1890.0 -0.06 146956.0 607.011183049006 0.0148959273959386 -0.0123 -0.2035 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O11 mock treatment 124018.0 -33200.0 -0.92 121275.0 -6980.0 -0.21 110961.0 -35387.988816951 -0.985084014379508 -1.222 -0.8945 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O12 mock treatment 162012.0 4750.0 0.12 142379.0 14100.0 0.39 158344.0 11995.011183049 0.283793936576104 0.4561 0.92 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O13 compound treatment 150027.0 -7230.0 -0.18 109287.0 -19000.0 -0.59 123717.0 -22631.988816951 -0.601267525157339 -0.7959 -0.9209 3068644 PK04_095287 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O14 compound treatment 142240.0 -15000.0 -0.39 106801.0 -21500.0 -0.68 126105.0 -20243.988816951 -0.533283588523156 -0.9257 -0.9772 3068464 PK04_095288 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O15 compound treatment 168196.0 10900.0 0.26 128192.0 -65.7 0.0 151651.0 5302.01118304901 0.128142493961392 0.2253 0.7678 3187516 PK04_095289 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O16 compound treatment 164092.0 6830.0 0.17 133232.0 4970.0 0.14 154056.0 7707.01118304901 0.18483751196386 0.2849 0.9943 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O17 compound treatment 151995.0 -5270.0 -0.13 122163.0 -6090.0 -0.18 137751.0 -8597.98881695099 -0.217555284720768 -0.3072 -0.9817 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O18 compound treatment 182231.0 25000.0 0.58 135249.0 6990.0 0.2 163776.0 17427.011183049 0.405388528949768 0.6824 0.9299 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O19 compound treatment 166950.0 9690.0 0.23 122286.0 -5970.0 -0.18 149140.0 2791.01118304901 0.0680048930050123 0.0724 0.2399 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O20 compound treatment 184852.0 27600.0 0.63 135080.0 6820.0 0.19 168284.0 21935.011183049 0.503250053810715 0.7686 0.9228 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O21 compound treatment 166207.0 8950.0 0.22 126294.0 -1960.0 -0.06 147145.0 796.011183049006 0.0195218728172568 0.1035 0.4591 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O22 compound treatment 165999.0 8740.0 0.21 129289.0 1030.0 0.03 154886.0 8537.01118304901 0.204202399766819 0.2577 0.8703 3187161 PK04_095296 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O23 compound treatment 129049.0 -28200.0 -0.77 117528.0 -10700.0 -0.32 121219.0 -25129.988816951 -0.673638147253164 -1.021 -0.9511 3187267 PK04_095297 CC(C)CNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 O24 compound treatment 168621.0 11400.0 0.27 137139.0 8880.0 0.25 170952.0 24603.011183049 0.559916641093119 0.6254 0.9316 3068502 PK04_095298 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P01 compound treatment 159096.0 1840.0 0.05 135480.0 7220.0 0.2 156053.0 9704.01118304901 0.231257651044845 0.2776 0.8905 3068591 PK04_095299 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P02 compound treatment 132220.0 -25000.0 -0.68 106534.0 -21700.0 -0.69 128274.0 -18074.988816951 -0.472524428145216 -1.0598 -0.9873 3187521 PK04_095300 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P03 compound treatment 162330.0 5070.0 0.12 117251.0 -11000.0 -0.33 137825.0 -8523.98881695099 -0.215628874209027 -0.245 -0.5889 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P04 compound treatment 148341.0 -8920.0 -0.23 121454.0 -6800.0 -0.2 134912.0 -11436.988816951 -0.292198417767977 -0.4177 -0.9881 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P05 compound treatment 183968.0 26700.0 0.62 153114.0 24900.0 0.66 160932.0 14583.011183049 0.342238783984022 0.9345 0.9677 3067579 PK04_095303 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P06 compound treatment 177136.0 19900.0 0.47 125723.0 -2530.0 -0.07 135872.0 -10476.988816951 -0.266796254898247 0.073 0.1343 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P07 compound treatment 167825.0 10600.0 0.26 120653.0 -7600.0 -0.23 149804.0 3455.01118304901 0.0840025767399513 0.0647 0.1839 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P08 compound treatment 155387.0 -1870.0 -0.05 380424.0 252000.0 3.81 127030.0 -19318.988816951 -0.507258151319823 1.881 0.4891 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P09 compound treatment 177872.0 20600.0 0.48 136287.0 8030.0 0.23 151985.0 5636.01118304901 0.136068528371086 0.4885 0.8864 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P10 compound treatment 505477.0 348000.0 4.27 134249.0 5990.0 0.17 157644.0 11295.011183049 0.267822244872739 2.7185 0.6348 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P11 mock treatment 175576.0 18300.0 0.43 162311.0 34100.0 0.88 163161.0 16812.011183049 0.391826761007103 0.9825 0.9325 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P12 mock treatment 182017.0 24800.0 0.57 150142.0 21900.0 0.59 178817.0 32468.011183049 0.721797808768823 1.0873 0.9944 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P13 compound treatment 169382.0 12100.0 0.29 135691.0 7430.0 0.21 140804.0 -5544.98881695099 -0.138871289324167 0.2094 0.5435 3187510 PK04_095309 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P14 compound treatment 132257.0 -25000.0 -0.68 120961.0 -7300.0 -0.22 130976.0 -15372.988816951 -0.398118166684933 -0.7455 -0.9162 3186495 PK04_095310 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCN5CCOCC5)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P15 compound treatment 145583.0 -11700.0 -0.3 110836.0 -17400.0 -0.54 129442.0 -16906.988816951 -0.440188047815182 -0.7409 -0.9748 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P16 compound treatment 152421.0 -4840.0 -0.12 133376.0 5120.0 0.15 161403.0 15054.011183049 0.352774230092354 0.2171 0.5415 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P17 compound treatment 180825.0 23600.0 0.55 149608.0 21400.0 0.57 148657.0 2308.01118304901 0.0563246252428918 0.6805 0.8551 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P18 compound treatment 184874.0 27600.0 0.64 128313.0 55.3 0.0 130613.0 -15735.988816951 -0.408032823343212 0.1322 0.1751 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P19 compound treatment 160757.0 3500.0 0.09 125156.0 -3100.0 -0.09 147952.0 1603.01118304901 0.0392097648689567 0.0199 0.1511 3187513 PK04_095315 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P20 compound treatment 150708.0 -6550.0 -0.17 108640.0 -19600.0 -0.61 123805.0 -22543.988816951 -0.598741642251036 -0.7969 -0.9116 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P21 compound treatment 173473.0 16200.0 0.39 127632.0 -626.0 -0.02 143694.0 -2654.98881695099 -0.0658562517313407 0.174 0.4445 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P22 compound treatment 188011.0 30800.0 0.7 137915.0 9660.0 0.27 157971.0 11622.011183049 0.275292059327338 0.7201 0.8994 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P23 compound treatment 181948.0 24700.0 0.57 168754.0 40500.0 1.02 172735.0 26386.011183049 0.59728211908427 1.2653 0.9625 3068469 PK04_095319 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2095 P24 compound treatment 174645.0 17400.0 0.41 142486.0 14200.0 0.39 163734.0 17385.011183049 0.404463995381872 0.6977 0.9998 3186794 PK04_095320 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A01 compound treatment 124904.0 -32400.0 -0.9 105366.0 -22900.0 -0.73 123253.0 -23095.988816951 -0.614612179167616 -1.2918 -0.9882 3186490 PK04_096001 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A02 compound treatment 127310.0 -30000.0 -0.82 106877.0 -21400.0 -0.67 121039.0 -25309.988816951 -0.678903521967387 -1.2564 -0.9955 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A03 compound treatment 134914.0 -22300.0 -0.6 133199.0 4940.0 0.14 119608.0 -26740.988816951 -0.721008624951649 -0.6804 -0.7181 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A04 compound treatment 154287.0 -2970.0 -0.07 121588.0 -6670.0 -0.2 129792.0 -16556.988816951 -0.43054961249807 -0.4064 -0.8467 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A05 compound treatment 134004.0 -23300.0 -0.62 109138.0 -19100.0 -0.6 127704.0 -18644.988816951 -0.488401609174656 -0.9878 -0.9947 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A06 compound treatment 129728.0 -27500.0 -0.75 113655.0 -14600.0 -0.45 127368.0 -18980.988816951 -0.4977906951825 -0.9793 -0.9738 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A07 compound treatment 134444.0 -22800.0 -0.61 106661.0 -21600.0 -0.68 128298.0 -18050.988816951 -0.471857310981075 -1.0195 -0.9892 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A08 compound treatment 156833.0 -428.0 -0.01 128171.0 -86.7 0.0 150239.0 3890.01118304901 0.0944457366896447 0.0469 0.4934 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A09 compound treatment 142131.0 -15100.0 -0.4 107003.0 -21300.0 -0.67 136173.0 -10175.988816951 -0.258865853695411 -0.765 -0.9324 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A10 compound treatment 152619.0 -4640.0 -0.12 122031.0 -6230.0 -0.19 139151.0 -7197.98881695099 -0.18127257649271 -0.2793 -0.982 3186633 PK04_096010 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5C(F)(F)F)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A11 compound treatment 144685.0 -12600.0 -0.33 118745.0 -9510.0 -0.29 137197.0 -9151.98881695099 -0.23200807074166 -0.4876 -0.9907 3186986 PK04_096011 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A12 compound treatment 157282.0 21.4 0.0 129694.0 1440.0 0.04 147390.0 1041.01118304901 0.0255099647715441 0.039 0.8005 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A13 mock treatment 100750.0 -56500.0 -1.71 92227.0 -36000.0 -1.21 119422.0 -26926.988816951 -0.726513636799111 -2.1032 -0.9498 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A14 mock treatment 124085.0 -33200.0 -0.92 112201.0 -16100.0 -0.5 124971.0 -21377.988816951 -0.565423227049619 -1.1446 -0.9625 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A15 compound treatment 130623.0 -26600.0 -0.72 103981.0 -24300.0 -0.78 124097.0 -22251.988816951 -0.590371688243586 -1.2062 -0.9938 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A16 compound treatment 135675.0 -21600.0 -0.58 123279.0 -4980.0 -0.15 137244.0 -9104.98881695099 -0.230779822116732 -0.5511 -0.8635 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A17 compound treatment 140659.0 -16600.0 -0.44 114492.0 -13800.0 -0.42 134780.0 -11568.988816951 -0.295704281219348 -0.6658 -0.9868 3186485 PK04_096015 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A18 compound treatment 134127.0 -23100.0 -0.62 112124.0 -16100.0 -0.5 132476.0 -13872.988816951 -0.357412513253934 -0.8527 -0.9769 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A19 compound treatment 139830.0 -17400.0 -0.46 115074.0 -13200.0 -0.4 144032.0 -2316.98881695099 -0.0574080118687895 -0.5307 -0.8652 3068405 PK04_096017 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A20 compound treatment 147790.0 -9470.0 -0.24 131014.0 2760.0 0.08 174590.0 28241.011183049 0.635736010140874 0.2723 0.3974 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A21 compound treatment 147634.0 -9630.0 -0.25 125827.0 -2430.0 -0.07 144598.0 -1750.98881695099 -0.0433031862725406 -0.2089 -0.8004 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A22 compound treatment 139532.0 -17700.0 -0.47 103845.0 -24400.0 -0.78 116059.0 -30289.988816951 -0.827351416398829 -1.198 -0.9744 3068200 PK04_096020 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCCN(C)C)C4=O)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A23 compound treatment 136119.0 -21100.0 -0.56 113075.0 -15200.0 -0.47 133351.0 -12997.988816951 -0.333861940688131 -0.7881 -0.9792 3068358 PK04_096021 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 A24 compound treatment 158923.0 1660.0 0.04 118211.0 -10000.0 -0.3 149255.0 2906.01118304901 0.070780511952613 -0.1103 -0.3513 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B01 compound treatment 143775.0 -13500.0 -0.35 104711.0 -23500.0 -0.75 120997.0 -25351.988816951 -0.680133096607714 -1.0281 -0.9596 3187511 PK04_096023 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCC(F)(F)F)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B02 compound treatment 149670.0 -7590.0 -0.19 102671.0 -25600.0 -0.82 131935.0 -14413.988816951 -0.372044905904724 -0.8011 -0.8683 3187030 PK04_096024 OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B03 compound treatment 167803.0 10500.0 0.25 125478.0 -2780.0 -0.08 148453.0 2104.01118304901 0.0513803155002034 0.1297 0.4761 3187169 PK04_096025 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B04 compound treatment 177481.0 20200.0 0.48 114930.0 -13300.0 -0.41 151084.0 4735.01118304901 0.114648147952372 0.1054 0.1657 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B05 compound treatment 161309.0 4050.0 0.1 121457.0 -6800.0 -0.2 146812.0 463.011183049006 0.0113675549311903 -0.0528 -0.2335 3068457 PK04_096027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B06 compound treatment 133670.0 -23600.0 -0.63 120541.0 -7720.0 -0.23 144878.0 -1470.98881695099 -0.0363450038898347 -0.5203 -0.7699 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B07 compound treatment 143244.0 -14000.0 -0.37 105611.0 -22600.0 -0.72 126895.0 -19453.988816951 -0.511045852369212 -0.9207 -0.9648 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B08 compound treatment 158790.0 1530.0 0.04 116852.0 -11400.0 -0.35 136222.0 -10126.988816951 -0.257576397829642 -0.3265 -0.7541 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B09 compound treatment 165471.0 8210.0 0.2 131136.0 2880.0 0.08 149273.0 2924.01118304901 0.0712147691634041 0.2042 0.897 3068505 PK04_096031 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B10 compound treatment 198210.0 40900.0 0.91 142893.0 14600.0 0.4 176039.0 29690.011183049 0.665479967035848 1.1412 0.9542 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B11 compound treatment 147996.0 -9260.0 -0.24 123348.0 -4910.0 -0.15 142308.0 -4040.98881695099 -0.10069779941658 -0.2793 -0.9426 3068374 PK04_096033 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B12 compound treatment 141951.0 -15300.0 -0.4 122253.0 -6000.0 -0.18 142987.0 -3361.98881695099 -0.083588883257957 -0.3825 -0.8568 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B13 mock treatment 126139.0 -31100.0 -0.86 105538.0 -22700.0 -0.72 119036.0 -27312.988816951 -0.737961858064031 -1.3378 -0.9969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B14 mock treatment 115545.0 -41700.0 -1.19 90588.0 -37700.0 -1.27 121348.0 -25000.988816951 -0.669868843519378 -1.8114 -0.9687 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B15 compound treatment 120747.0 -36500.0 -1.03 108114.0 -20100.0 -0.63 115805.0 -30543.988816951 -0.83506929223418 -1.4395 -0.9819 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B16 compound treatment 142949.0 -14300.0 -0.37 110415.0 -17800.0 -0.56 121331.0 -25017.988816951 -0.670365372366159 -0.923 -0.9747 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B17 compound treatment 131310.0 -26000.0 -0.7 103752.0 -24500.0 -0.78 116681.0 -29667.988816951 -0.808512760978541 -1.3251 -0.9983 3068608 PK04_096037 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B18 compound treatment 131189.0 -26100.0 -0.71 113830.0 -14400.0 -0.44 129859.0 -16489.988816951 -0.428707228148214 -0.9112 -0.9717 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B19 compound treatment 137198.0 -20100.0 -0.53 106759.0 -21500.0 -0.68 135593.0 -10755.988816951 -0.274161585734241 -0.858 -0.9474 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B20 compound treatment 159842.0 2580.0 0.06 118378.0 -9880.0 -0.3 132585.0 -13763.988816951 -0.35447101989253 -0.3397 -0.7269 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B21 compound treatment 145933.0 -11300.0 -0.29 106539.0 -21700.0 -0.69 133804.0 -12544.988816951 -0.321725175090374 -0.751 -0.9242 3068424 PK04_096041 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B22 compound treatment 159198.0 1940.0 0.05 121696.0 -6560.0 -0.2 147600.0 1251.01118304901 0.030634989945318 -0.0673 -0.3309 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B23 compound treatment 152303.0 -4960.0 -0.13 108345.0 -19900.0 -0.62 151499.0 5150.01118304901 0.124529794380408 -0.3613 -0.5564 3187072 PK04_096043 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 B24 compound treatment 150720.0 -6540.0 -0.17 126176.0 -2080.0 -0.06 148839.0 2490.01118304901 0.060730190996746 -0.0962 -0.5135 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C01 compound treatment 124577.0 -32700.0 -0.91 115073.0 -13200.0 -0.4 109089.0 -37259.988816951 -1.04453806986963 -1.3586 -0.9434 3068218 PK04_096045 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C02 compound treatment 144655.0 -12600.0 -0.33 115850.0 -12400.0 -0.38 136536.0 -9812.98881695099 -0.249323562989794 -0.5508 -0.9865 3186566 PK04_096046 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C03 compound treatment 151622.0 -5640.0 -0.14 143505.0 15200.0 0.42 145392.0 -956.988816950994 -0.023605156863873 0.1455 0.3283 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C04 compound treatment 144145.0 -13100.0 -0.34 110626.0 -17600.0 -0.55 129659.0 -16689.988816951 -0.434209439649123 -0.7639 -0.982 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C05 compound treatment 154386.0 -2870.0 -0.07 106480.0 -21800.0 -0.69 131039.0 -15309.988816951 -0.396399989804121 -0.6681 -0.8375 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C06 compound treatment 153145.0 -4120.0 -0.1 117921.0 -10300.0 -0.31 133017.0 -13331.988816951 -0.34283475236038 -0.4382 -0.9222 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C07 compound treatment 145923.0 -11300.0 -0.29 111632.0 -16600.0 -0.51 137226.0 -9122.98881695099 -0.231250168905168 -0.5998 -0.9434 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C08 compound treatment 152310.0 -4950.0 -0.13 103157.0 -25100.0 -0.8 127117.0 -19231.988816951 -0.504819101971812 -0.8283 -0.8646 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C09 compound treatment 157153.0 -108.0 0.0 114435.0 -13800.0 -0.42 123694.0 -22654.988816951 -0.601927961436506 -0.5934 -0.8065 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C10 compound treatment 157187.0 -73.6 0.0 109846.0 -18400.0 -0.57 136287.0 -10061.988816951 -0.255866559418945 -0.4802 -0.7641 3186976 PK04_096054 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C11 mock treatment 186208.0 28900.0 0.66 143139.0 14900.0 0.41 180158.0 33809.011183049 0.748656781294917 1.0516 0.9729 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C12 mock treatment 145972.0 -11300.0 -0.29 128601.0 343.0 0.01 146749.0 400.011183049006 0.00982284552937476 -0.157 -0.5376 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C13 compound treatment 150586.0 -6670.0 -0.17 107447.0 -20800.0 -0.66 128513.0 -17835.988816951 -0.465886068939552 -0.7454 -0.9071 3186974 PK04_096055 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C14 compound treatment 149079.0 -8180.0 -0.21 109673.0 -18600.0 -0.58 139826.0 -6522.98881695099 -0.163901168572989 -0.5503 -0.8626 3186876 PK04_096056 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C15 mock treatment 149941.0 -7320.0 -0.19 103656.0 -24600.0 -0.79 125436.0 -20912.988816951 -0.552212932828963 -0.8809 -0.8996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C16 mock treatment 168960.0 11700.0 0.28 110278.0 -18000.0 -0.56 144168.0 -2180.98881695099 -0.0540140480994041 -0.1916 -0.3047 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C17 compound treatment 153427.0 -3830.0 -0.1 105053.0 -23200.0 -0.74 130019.0 -16329.988816951 -0.424310990737261 -0.7268 -0.8485 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C18 compound treatment 146386.0 -10900.0 -0.28 119104.0 -9150.0 -0.28 144931.0 -1417.98881695099 -0.0350293655100219 -0.3411 -0.8645 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C19 compound treatment 151925.0 -5340.0 -0.14 119136.0 -9120.0 -0.27 140451.0 -5897.98881695099 -0.147886658947874 -0.3218 -0.9475 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C20 compound treatment 155085.0 -2180.0 -0.05 121595.0 -6660.0 -0.2 147175.0 826.011183049006 0.0202556240341175 -0.1344 -0.6499 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C21 compound treatment 160073.0 2810.0 0.07 130481.0 2220.0 0.06 141426.0 -4922.98881695099 -0.12303760156611 0.0061 0.0391 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C22 compound treatment 165597.0 8340.0 0.2 120010.0 -8250.0 -0.25 152898.0 6549.01118304901 0.157648055935306 0.0655 0.1837 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C23 compound treatment 151251.0 -6010.0 -0.15 127970.0 -288.0 -0.01 142488.0 -3860.98881695099 -0.0961547688584776 -0.1485 -0.8221 3186800 PK04_096063 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 C24 compound treatment 169860.0 12600.0 0.3 133955.0 5700.0 0.16 217693.0 71344.011183049 1.42387603447677 1.0903 0.7444 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D01 compound treatment 150884.0 -6380.0 -0.16 131471.0 3210.0 0.09 122809.0 -23539.988816951 -0.627423282586873 -0.4027 -0.6152 3068407 PK04_096065 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D02 compound treatment 135968.0 -21300.0 -0.57 111189.0 -17100.0 -0.53 128998.0 -17350.988816951 -0.452449109952701 -0.8948 -0.9957 3187117 PK04_096066 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D03 compound treatment 172133.0 14900.0 0.35 151890.0 23600.0 0.63 143825.0 -2523.98881695099 -0.0625796900178971 0.5327 0.7337 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D04 compound treatment 137970.0 -19300.0 -0.51 120153.0 -8100.0 -0.24 122500.0 -23848.988816951 -0.636363266046068 -0.8027 -0.9425 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D05 compound treatment 178378.0 21100.0 0.49 133950.0 5690.0 0.16 141924.0 -4424.98881695099 -0.110407821388277 0.3154 0.5926 3187075 PK04_096069 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D06 compound treatment 181203.0 23900.0 0.56 124450.0 -3810.0 -0.11 126927.0 -19421.988816951 -0.510147700152512 -0.0379 -0.0496 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D07 compound treatment 144895.0 -12400.0 -0.32 111119.0 -17100.0 -0.53 117938.0 -28410.988816951 -0.770704082203662 -0.937 -0.9468 3068634 PK04_096071 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D08 compound treatment 172025.0 14800.0 0.35 123059.0 -5200.0 -0.15 122480.0 -23868.988816951 -0.6369425906292 -0.2531 -0.3402 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D09 compound treatment 175131.0 17900.0 0.42 145628.0 17400.0 0.47 172313.0 25964.011183049 0.588474504311196 0.8572 0.9903 3067975 PK04_096073 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D10 compound treatment 197316.0 40100.0 0.89 147065.0 18800.0 0.51 147027.0 678.011183049006 0.0166343872934019 0.8184 0.7972 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D11 mock treatment 191439.0 34200.0 0.77 151990.0 23700.0 0.63 152887.0 6538.01118304901 0.157388812779296 0.9021 0.8925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D12 mock treatment 157776.0 515.0 0.01 130715.0 2460.0 0.07 138242.0 -8106.98881695099 -0.204791314423303 -0.07 -0.3227 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D13 compound treatment 124191.0 -33100.0 -0.92 111223.0 -17000.0 -0.53 125752.0 -20596.988816951 -0.543260511919345 -1.1486 -0.965 3187429 PK04_096075 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D14 compound treatment 148569.0 -8690.0 -0.22 123090.0 -5170.0 -0.15 137800.0 -8548.98881695099 -0.2162795805667 -0.3418 -0.9875 3187119 PK04_096076 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D15 mock treatment 146757.0 -10500.0 -0.27 118219.0 -10000.0 -0.3 139592.0 -6756.98881695099 -0.169914323096041 -0.4292 -0.9749 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D16 mock treatment 135622.0 -21600.0 -0.58 107004.0 -21300.0 -0.67 124759.0 -21589.988816951 -0.571460517357165 -1.0507 -0.9972 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D17 compound treatment 135407.0 -21900.0 -0.58 101357.0 -26900.0 -0.87 130380.0 -15968.988816951 -0.414409995633896 -1.078 -0.9575 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D18 compound treatment 154410.0 -2850.0 -0.07 118674.0 -9580.0 -0.29 143419.0 -2929.98881695099 -0.0727437885946975 -0.25 -0.8168 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D19 compound treatment 142042.0 -15200.0 -0.4 105010.0 -23200.0 -0.74 122704.0 -23644.988816951 -0.630458913425482 -1.0207 -0.9721 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D20 compound treatment 155176.0 -2080.0 -0.05 115662.0 -12600.0 -0.38 131731.0 -14617.988816951 -0.377576731186705 -0.4697 -0.8685 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D21 compound treatment 170365.0 13100.0 0.31 107729.0 -20500.0 -0.65 135400.0 -10948.988816951 -0.279264818780049 -0.3525 -0.4575 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D22 compound treatment 162763.0 5500.0 0.13 121645.0 -6610.0 -0.2 148896.0 2547.01118304901 0.0621088845499494 2.0E-4 7.0E-4 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D23 compound treatment 173439.0 16200.0 0.38 138471.0 10200.0 0.29 170842.0 24493.011183049 0.557598298113837 0.7088 0.9643 3068462 PK04_096083 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 D24 compound treatment 163232.0 5970.0 0.15 132386.0 4130.0 0.12 156329.0 9980.01118304901 0.237627106627586 0.2898 0.9565 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E01 mock treatment 104476.0 -52800.0 -1.57 96606.0 -31700.0 -1.04 117346.0 -29002.988816951 -0.788467041499003 -1.9648 -0.961 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E02 mock treatment 118528.0 -38700.0 -1.1 109621.0 -18600.0 -0.58 126226.0 -20122.988816951 -0.529869481458493 -1.2748 -0.9446 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E03 compound treatment 138544.0 -18700.0 -0.5 126389.0 -1870.0 -0.05 137017.0 -9331.98881695099 -0.236715628654128 -0.4541 -0.8233 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E04 compound treatment 143930.0 -13300.0 -0.35 114401.0 -13900.0 -0.42 132271.0 -14077.988816951 -0.362950689369856 -0.6546 -0.9961 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E05 compound treatment 145424.0 -11800.0 -0.31 121742.0 -6520.0 -0.19 136370.0 -9978.98881695099 -0.25368432772164 -0.4352 -0.9837 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E06 compound treatment 148623.0 -8640.0 -0.22 121887.0 -6370.0 -0.19 147240.0 891.011183049006 0.0218449245951963 -0.2245 -0.7686 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E07 compound treatment 143409.0 -13900.0 -0.36 123009.0 -5250.0 -0.16 148795.0 2446.01118304901 0.0596655869352907 -0.2636 -0.6633 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E08 compound treatment 140875.0 -16400.0 -0.43 127373.0 -885.0 -0.03 156648.0 10299.011183049 0.244975062146045 -0.1219 -0.2458 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E09 mock treatment 148660.0 -8600.0 -0.22 122159.0 -6100.0 -0.18 139745.0 -6603.98881695099 -0.165981574503679 -0.3276 -0.9928 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E10 mock treatment 126445.0 -30800.0 -0.85 103255.0 -25000.0 -0.8 114960.0 -31388.988816951 -0.860849605086384 -1.4495 -0.9995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E11 compound treatment 144414.0 -12800.0 -0.33 121917.0 -6340.0 -0.19 132391.0 -13957.988816951 -0.359707877222755 -0.5091 -0.9687 3186717 PK04_096091 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E12 compound treatment 160910.0 3650.0 0.09 122446.0 -5810.0 -0.17 144929.0 -1419.98881695099 -0.0350790038930533 -0.0678 -0.3432 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E13 compound treatment 105497.0 -51800.0 -1.54 93784.0 -34500.0 -1.15 108960.0 -37388.988816951 -1.04866627356918 -2.1559 -0.9861 3068273 PK04_096093 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E14 compound treatment 115351.0 -41900.0 -1.2 104043.0 -24200.0 -0.77 122045.0 -24303.988816951 -0.649563560508624 -1.5141 -0.9655 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E15 compound treatment 126039.0 -31200.0 -0.86 112516.0 -15700.0 -0.49 126368.0 -19980.988816951 -0.525866575658108 -1.0812 -0.9655 3068408 PK04_096095 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E16 compound treatment 140890.0 -16400.0 -0.43 123243.0 -5010.0 -0.15 143313.0 -3035.98881695099 -0.0754019758772448 -0.3774 -0.8187 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E17 mock treatment 131257.0 -26000.0 -0.7 116409.0 -11800.0 -0.36 132802.0 -13546.988816951 -0.34862161131969 -0.816 -0.9436 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E18 mock treatment 140562.0 -16700.0 -0.44 114698.0 -13600.0 -0.41 140367.0 -5981.98881695099 -0.150035103418663 -0.5794 -0.9313 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E19 compound treatment 146971.0 -10300.0 -0.26 119761.0 -8500.0 -0.25 138449.0 -7899.98881695099 -0.199422861196423 -0.4152 -0.9929 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E20 compound treatment 145137.0 -12100.0 -0.31 130274.0 2020.0 0.06 148701.0 2352.01118304901 0.0573901849947249 -0.1146 -0.3533 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E21 compound treatment 146491.0 -10800.0 -0.28 122302.0 -5960.0 -0.18 143116.0 -3232.98881695099 -0.0803471603471642 -0.3088 -0.9112 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E22 compound treatment 133939.0 -23300.0 -0.63 110120.0 -18100.0 -0.56 122135.0 -24213.988816951 -0.646949079787446 -1.0613 -0.9984 3186789 PK04_096100 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E23 compound treatment 150457.0 -6800.0 -0.17 124935.0 -3320.0 -0.1 137781.0 -8567.98881695099 -0.216774191098217 -0.2816 -0.9571 3186803 PK04_096101 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 E24 compound treatment 146552.0 -10700.0 -0.28 118582.0 -9680.0 -0.29 149828.0 3479.01118304901 0.0845795178913716 -0.2788 -0.6796 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F01 mock treatment 120003.0 -37300.0 -1.05 131596.0 3340.0 0.1 115635.0 -30713.988816951 -0.840242905197791 -1.0357 -0.7685 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F02 mock treatment 118100.0 -39200.0 -1.11 86453.0 -41800.0 -1.44 111036.0 -35312.988816951 -0.982719551531167 -2.04 -0.9869 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F03 compound treatment 134779.0 -22500.0 -0.6 120409.0 -7850.0 -0.23 133760.0 -12588.988816951 -0.322902363459746 -0.6696 -0.9268 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F04 compound treatment 150337.0 -6920.0 -0.18 116438.0 -11800.0 -0.36 134882.0 -11466.988816951 -0.292994926559007 -0.4783 -0.9646 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F05 compound treatment 139173.0 -18100.0 -0.48 122326.0 -5930.0 -0.18 135405.0 -10943.988816951 -0.27913252571631 -0.5386 -0.9277 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F06 compound treatment 130350.0 -26900.0 -0.73 114474.0 -13800.0 -0.42 129543.0 -16805.988816951 -0.437404248803527 -0.9185 -0.9658 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F07 compound treatment 134534.0 -22700.0 -0.61 114966.0 -13300.0 -0.41 136534.0 -9814.98881695099 -0.249376072999432 -0.7302 -0.944 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F08 compound treatment 152671.0 -4590.0 -0.12 116632.0 -11600.0 -0.35 130945.0 -15403.988816951 -0.398963895193824 -0.5011 -0.9192 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F09 mock treatment 147298.0 -9960.0 -0.26 118437.0 -9820.0 -0.3 145182.0 -1166.98881695099 -0.028804940477644 -0.3355 -0.8546 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F10 mock treatment 146511.0 -10700.0 -0.28 114587.0 -13700.0 -0.42 137920.0 -8428.98881695099 -0.213157194552589 -0.5246 -0.9623 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F11 compound treatment 153767.0 -3490.0 -0.09 120126.0 -8130.0 -0.24 150703.0 4354.01118304901 0.105552775303467 -0.1305 -0.4666 3187438 PK04_096109 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F12 compound treatment 219671.0 62400.0 1.31 147968.0 19700.0 0.53 194791.0 48442.011183049 1.02866296817658 1.6574 0.9481 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F13 compound treatment 125603.0 -31700.0 -0.87 111996.0 -16300.0 -0.5 123001.0 -23347.988816951 -0.621878333958372 -1.1542 -0.974 3068559 PK04_096111 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F14 compound treatment 135342.0 -21900.0 -0.59 102844.0 -25400.0 -0.82 118293.0 -28055.988816951 -0.760089237999568 -1.248 -0.9909 3068864 PK04_096112 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F15 compound treatment 135566.0 -21700.0 -0.58 121322.0 -6940.0 -0.21 125671.0 -20677.988816951 -0.545553362731216 -0.7689 -0.935 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F16 compound treatment 134907.0 -22400.0 -0.6 123180.0 -5080.0 -0.15 131194.0 -15154.988816951 -0.392175931313328 -0.6587 -0.9009 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F17 mock treatment 132390.0 -24900.0 -0.67 102056.0 -26200.0 -0.84 118939.0 -27409.988816951 -0.74084381471579 -1.3025 -0.9956 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F18 mock treatment 116951.0 -40300.0 -1.15 103182.0 -25100.0 -0.8 120487.0 -25861.988816951 -0.695093535269778 -1.5277 -0.9769 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F19 compound treatment 133893.0 -23400.0 -0.63 114946.0 -13300.0 -0.41 129052.0 -17296.988816951 -0.450955861978998 -0.8576 -0.9819 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F20 compound treatment 139898.0 -17400.0 -0.46 111657.0 -16600.0 -0.51 120305.0 -26043.988816951 -0.700445767384312 -0.9651 -0.9831 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F21 compound treatment 154626.0 -2630.0 -0.07 120296.0 -7960.0 -0.24 143391.0 -2957.98881695099 -0.0734457696568604 -0.2182 -0.8459 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F22 compound treatment 171882.0 14600.0 0.35 137587.0 9330.0 0.26 166560.0 20211.011183049 0.466142853586841 0.6218 0.9738 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F23 compound treatment 140652.0 -16600.0 -0.44 109957.0 -18300.0 -0.57 137385.0 -8963.98881695099 -0.227097426207895 -0.7124 -0.9458 3068643 PK04_096119 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 F24 compound treatment 158222.0 961.0 0.02 127911.0 -347.0 -0.01 154362.0 8013.01118304901 0.191988773646701 0.1188 0.6134 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G01 compound treatment 139593.0 -17700.0 -0.47 113606.0 -14700.0 -0.45 128533.0 -17815.988816951 -0.465331062913217 -0.7974 -0.9999 3186434 PK04_096121 CN(C)CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G02 compound treatment 141526.0 -15700.0 -0.41 97794.0 -30500.0 -1.0 129199.0 -17149.988816951 -0.446893770595369 -1.0726 -0.9174 3067602 PK04_096122 CC(C)N1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G03 mock treatment 148210.0 -9050.0 -0.23 106419.0 -21800.0 -0.69 131801.0 -14547.988816951 -0.375677674193176 -0.7496 -0.9145 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G04 mock treatment 162355.0 5090.0 0.13 100576.0 -27700.0 -0.9 144870.0 -1478.98881695099 -0.0365436307639871 -0.4666 -0.5149 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G05 compound treatment 162611.0 5350.0 0.13 111990.0 -16300.0 -0.5 137217.0 -9131.98881695099 -0.231485363852222 -0.3482 -0.6119 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G06 compound treatment 142622.0 -14600.0 -0.38 120765.0 -7490.0 -0.22 141940.0 -4408.98881695099 -0.110002740759723 -0.4134 -0.9058 3068315 PK04_096124 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G07 compound treatment 148819.0 -8440.0 -0.22 115398.0 -12900.0 -0.39 141701.0 -4647.98881695099 -0.116058135262488 -0.4182 -0.9041 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G08 compound treatment 157913.0 652.0 0.02 123555.0 -4700.0 -0.14 150468.0 4119.01118304901 0.0999316051017966 -0.0131 -0.0765 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G09 compound treatment 161433.0 4170.0 0.1 115633.0 -12600.0 -0.38 143820.0 -2528.98881695099 -0.0627046974554677 -0.1989 -0.4936 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G10 compound treatment 147039.0 -10200.0 -0.26 120212.0 -8050.0 -0.24 143875.0 -2473.98881695099 -0.0613298432254103 -0.3264 -0.9017 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G11 compound treatment 154229.0 -3030.0 -0.08 127366.0 -892.0 -0.03 152436.0 6087.01118304901 0.146744092950738 0.0257 0.1533 3186642 PK04_096129 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G12 compound treatment 163116.0 5860.0 0.14 130871.0 2610.0 0.08 164654.0 18305.011183049 0.424661035565294 0.3714 0.8171 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G13 compound treatment 145014.0 -12200.0 -0.32 108047.0 -20200.0 -0.63 133072.0 -13276.988816951 -0.341355771749683 -0.7468 -0.9483 3186484 PK04_096131 CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G14 compound treatment 134887.0 -22400.0 -0.6 102657.0 -25600.0 -0.82 119693.0 -26655.988816951 -0.718495374910413 -1.2354 -0.9919 3068146 PK04_096132 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G15 compound treatment 154331.0 -2930.0 -0.07 111031.0 -17200.0 -0.53 139978.0 -6370.98881695099 -0.160000252414027 -0.4436 -0.7881 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G16 compound treatment 153330.0 -3930.0 -0.1 99376.0 -28900.0 -0.94 138150.0 -8198.98881695099 -0.20717970642906 -0.7199 -0.7436 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G17 compound treatment 165042.0 7780.0 0.19 116567.0 -11700.0 -0.35 139298.0 -7050.98881695099 -0.177482743689858 -0.1979 -0.45 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G18 compound treatment 149628.0 -7630.0 -0.19 128293.0 35.3 0.0 147934.0 1585.01118304901 0.0387717596304129 -0.0896 -0.4506 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G19 mock treatment 160509.0 3250.0 0.08 119656.0 -8600.0 -0.26 139852.0 -6496.98881695099 -0.163233624072201 -0.1969 -0.6237 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G20 mock treatment 155675.0 -1590.0 -0.04 116273.0 -12000.0 -0.36 140556.0 -5792.98881695099 -0.145202804561574 -0.3171 -0.8045 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G21 compound treatment 154578.0 -2680.0 -0.07 111913.0 -16300.0 -0.51 141063.0 -5285.98881695099 -0.132270156336669 -0.4071 -0.7729 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G22 compound treatment 164760.0 7500.0 0.18 133703.0 5450.0 0.15 152863.0 6514.01118304901 0.156823127941414 0.2856 0.997 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G23 compound treatment 159193.0 1930.0 0.05 132062.0 3800.0 0.11 144515.0 -1833.98881695099 -0.0453682626111083 0.0643 0.5053 3186555 PK04_096139 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 G24 compound treatment 171047.0 13800.0 0.33 127674.0 -584.0 -0.02 158600.0 12251.011183049 0.289617485987215 0.3479 0.7918 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H01 compound treatment 152230.0 -5030.0 -0.13 116289.0 -12000.0 -0.36 125823.0 -20525.988816951 -0.541251813445893 -0.5961 -0.8971 3186629 PK04_096141 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H02 compound treatment 136408.0 -20900.0 -0.56 105204.0 -23100.0 -0.73 119471.0 -26877.988816951 -0.725062668051155 -1.1623 -0.9927 3068866 PK04_096142 OCc1ccc(cc1)c2cc[n+](Cc3cc4OCOc4cc3Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H03 mock treatment 144296.0 -13000.0 -0.34 113512.0 -14700.0 -0.45 138300.0 -8048.98881695099 -0.203286352527263 -0.5733 -0.9556 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H04 mock treatment 127370.0 -29900.0 -0.82 105321.0 -22900.0 -0.73 115887.0 -30461.988816951 -0.832576110050601 -1.3752 -0.9983 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H05 compound treatment 141511.0 -15700.0 -0.41 101960.0 -26300.0 -0.85 125940.0 -20408.988816951 -0.537943912561874 -1.0379 -0.9566 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H06 compound treatment 170902.0 13600.0 0.33 120408.0 -7850.0 -0.23 141931.0 -4417.98881695099 -0.1102305932952 -0.0106 -0.0253 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H07 compound treatment 163870.0 6610.0 0.16 119819.0 -8440.0 -0.25 141084.0 -5264.98881695099 -0.131735430630499 -0.1288 -0.3929 3187128 PK04_096145 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H08 compound treatment 160355.0 3090.0 0.08 118887.0 -9370.0 -0.28 136514.0 -9834.98881695099 -0.249901212413427 -0.2629 -0.6839 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H09 compound treatment 178250.0 21000.0 0.49 121038.0 -7220.0 -0.22 146312.0 -36.9888169509941 -9.09615160061576E-4 0.1592 0.2964 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H10 compound treatment 166408.0 9150.0 0.22 124101.0 -4160.0 -0.12 141847.0 -4501.98881695099 -0.112357876578663 -0.0075 -0.0269 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H11 compound treatment 191288.0 34000.0 0.77 135782.0 7520.0 0.21 156830.0 10481.011183049 0.249160679566506 0.7106 0.85 3187130 PK04_096149 CC1(C)OB(OC1(C)C)/C=C\CC(OC(=O)c2ccncc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H12 compound treatment 149103.0 -8160.0 -0.21 133387.0 5130.0 0.15 150128.0 3779.01118304901 0.0917837233080155 0.0168 0.0622 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H13 compound treatment 138609.0 -18700.0 -0.49 119500.0 -8760.0 -0.26 128309.0 -18039.988816951 -0.471551586556958 -0.7088 -0.9692 3068898 PK04_096151 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)C)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H14 compound treatment 170799.0 13500.0 0.32 127944.0 -314.0 -0.01 154212.0 7863.01118304901 0.188484996299246 0.2908 0.775 3187132 PK04_096152 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H15 compound treatment 158195.0 934.0 0.02 132965.0 4710.0 0.13 147490.0 1141.01118304901 0.027951329740297 0.1071 0.7698 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H16 compound treatment 157563.0 302.0 0.01 109003.0 -19300.0 -0.6 142335.0 -4013.98881695099 -0.100015997731967 -0.4012 -0.6569 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H17 compound treatment 173635.0 16400.0 0.39 119903.0 -8350.0 -0.25 138331.0 -8017.98881695099 -0.202482218312718 -0.0368 -0.0729 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H18 compound treatment 147426.0 -9830.0 -0.25 112459.0 -15800.0 -0.49 128749.0 -17599.988816951 -0.459341960860319 -0.6927 -0.9675 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H19 mock treatment 163367.0 6110.0 0.15 121180.0 -7080.0 -0.21 142054.0 -4294.98881695099 -0.107117791763054 -0.0974 -0.3478 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H20 mock treatment 144952.0 -12300.0 -0.32 97791.0 -30500.0 -1.0 117371.0 -28977.988816951 -0.787715353872765 -1.2156 -0.9269 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H21 compound treatment 153382.0 -3880.0 -0.1 119685.0 -8570.0 -0.26 130982.0 -15366.988816951 -0.397954498357173 -0.4347 -0.8986 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H22 compound treatment 151491.0 -5770.0 -0.15 125795.0 -2460.0 -0.07 151730.0 5381.01118304901 0.130018752067838 -0.0512 -0.2451 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H23 compound treatment 197514.0 40300.0 0.89 144626.0 16400.0 0.45 174551.0 28202.011183049 0.634931909098952 1.1416 0.9635 3068901 PK04_096159 COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 H24 compound treatment 158154.0 893.0 0.02 135751.0 7490.0 0.21 156556.0 10207.011183049 0.242857423143511 0.2752 0.8524 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I01 compound treatment 112234.0 -45000.0 -1.3 98039.0 -30200.0 -0.99 109176.0 -37172.988816951 -1.04175622071808 -1.9253 -0.9925 3186796 PK04_096161 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I02 compound treatment 126232.0 -31000.0 -0.86 110923.0 -17300.0 -0.54 127248.0 -19100.988816951 -0.501149336152737 -1.0938 -0.9698 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I03 compound treatment 140231.0 -17000.0 -0.45 127635.0 -623.0 -0.02 137429.0 -8919.98881695099 -0.22594903078284 -0.3996 -0.7958 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I04 compound treatment 134067.0 -23200.0 -0.62 117041.0 -11200.0 -0.34 132370.0 -13978.988816951 -0.360275175039102 -0.7638 -0.9599 3186797 PK04_096164 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I05 mock treatment 137909.0 -19400.0 -0.51 110657.0 -17600.0 -0.55 129391.0 -16957.988816951 -0.441594476150123 -0.867 -0.9962 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I06 mock treatment 127564.0 -29700.0 -0.81 110456.0 -17800.0 -0.55 136599.0 -9749.98881695099 -0.247669863497772 -0.9331 -0.9186 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I07 compound treatment 135355.0 -21900.0 -0.59 114821.0 -13400.0 -0.41 137756.0 -8592.98881695099 -0.21742509142606 -0.7008 -0.9373 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I08 compound treatment 141261.0 -16000.0 -0.42 128598.0 340.0 0.01 149922.0 3573.01118304901 0.0868383408744749 -0.1864 -0.435 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I09 compound treatment 153409.0 -3850.0 -0.1 126465.0 -1790.0 -0.05 146492.0 143.011183049006 0.00351480230176353 -0.0843 -0.7634 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I10 compound treatment 138332.0 -18900.0 -0.5 115048.0 -13200.0 -0.4 122121.0 -24227.988816951 -0.647355665421178 -0.896 -0.9817 3068320 PK04_096168 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I11 compound treatment 160389.0 3130.0 0.08 115876.0 -12400.0 -0.38 133945.0 -12403.988816951 -0.317955220483579 -0.3565 -0.7143 3068364 PK04_096169 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I12 compound treatment 191637.0 34400.0 0.78 134855.0 6600.0 0.19 149782.0 3433.01118304901 0.0834736352255249 0.6043 0.7527 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I13 compound treatment 106657.0 -50600.0 -1.49 111131.0 -17100.0 -0.53 119138.0 -27210.988816951 -0.73493354676169 -1.594 -0.9117 3186807 PK04_096171 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I14 compound treatment 109270.0 -48000.0 -1.4 99694.0 -28600.0 -0.93 120104.0 -26244.988816951 -0.706364972947909 -1.7548 -0.9611 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I15 compound treatment 134072.0 -23200.0 -0.62 131070.0 2810.0 0.08 131819.0 -14529.988816951 -0.375189494198889 -0.5294 -0.7239 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I16 compound treatment 134022.0 -23200.0 -0.62 114826.0 -13400.0 -0.41 132435.0 -13913.988816951 -0.358519520372417 -0.8043 -0.9707 3068410 PK04_096174 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I17 compound treatment 136528.0 -20700.0 -0.55 113343.0 -14900.0 -0.46 134518.0 -11830.988816951 -0.302672291476895 -0.7583 -0.9735 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I18 compound treatment 141755.0 -15500.0 -0.41 112366.0 -15900.0 -0.49 146319.0 -29.9888169509941 -7.37456843309548E-4 -0.518 -0.8136 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I19 compound treatment 152482.0 -4780.0 -0.12 126634.0 -1620.0 -0.05 146626.0 277.011183049006 0.00680514645030766 -0.0933 -0.717 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I20 compound treatment 136258.0 -21000.0 -0.56 123173.0 -5080.0 -0.15 143108.0 -3240.98881695099 -0.0805481166761108 -0.4566 -0.7801 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I21 mock treatment 152538.0 -4720.0 -0.12 126178.0 -2080.0 -0.06 139908.0 -6440.98881695099 -0.161796232033403 -0.1975 -0.94 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I22 mock treatment 136926.0 -20300.0 -0.54 113480.0 -14800.0 -0.45 127251.0 -19097.988816951 -0.501065335458437 -0.8637 -0.9975 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I23 compound treatment 154814.0 -2450.0 -0.06 126067.0 -2190.0 -0.06 135184.0 -11164.988816951 -0.284984199631761 -0.237 -0.7941 3186564 PK04_096179 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 I24 compound treatment 147081.0 -10200.0 -0.26 94999.0 -33300.0 -1.1 130426.0 -15922.988816951 -0.413150162599863 -1.0269 -0.8508 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J01 compound treatment 147490.0 -9770.0 -0.25 123266.0 -4990.0 -0.15 134031.0 -12317.988816951 -0.315657609236119 -0.4125 -0.9603 1230870 PK04_096181 Oc1cccc(c1)C(=O)CCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J02 compound treatment 132575.0 -24700.0 -0.67 108539.0 -19700.0 -0.62 114603.0 -31745.988816951 -0.87179006060932 -1.2448 -0.9885 3187207 PK04_096182 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)C3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J03 compound treatment 150470.0 -6790.0 -0.17 128692.0 434.0 0.01 136896.0 -9452.98881695099 -0.239883390654398 -0.2311 -0.7807 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J04 compound treatment 150851.0 -6410.0 -0.16 131879.0 3620.0 0.1 132652.0 -13696.988816951 -0.352664045402799 -0.2379 -0.5915 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J05 mock treatment 130460.0 -26800.0 -0.73 109014.0 -19200.0 -0.6 121252.0 -25096.988816951 -0.672673572055535 -1.1564 -0.997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J06 mock treatment 120064.0 -37200.0 -1.05 103572.0 -24700.0 -0.79 117231.0 -29117.988816951 -0.791926584270189 -1.5179 -0.9906 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J07 compound treatment 147364.0 -9900.0 -0.25 127494.0 -764.0 -0.02 134317.0 -12031.988816951 -0.308026473408844 -0.3376 -0.8436 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J08 compound treatment 145539.0 -11700.0 -0.3 122036.0 -6220.0 -0.18 132802.0 -13546.988816951 -0.34862161131969 -0.4831 -0.9707 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J09 compound treatment 158934.0 1670.0 0.04 137959.0 9700.0 0.27 146218.0 -130.988816950994 -0.0032222215905438 0.179 0.6511 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J10 compound treatment 155347.0 -1910.0 -0.05 126533.0 -1720.0 -0.05 151501.0 5152.01118304901 0.124577352851002 0.0151 0.1059 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J11 compound treatment 151277.0 -5980.0 -0.15 119829.0 -8430.0 -0.25 136278.0 -10070.988816951 -0.256103261111654 -0.3815 -0.9768 3187211 PK04_096189 CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J12 compound treatment 150080.0 -7180.0 -0.18 120728.0 -7530.0 -0.22 140768.0 -5580.98881695099 -0.139789727717117 -0.3163 -0.9824 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J13 compound treatment 135952.0 -21300.0 -0.57 113338.0 -14900.0 -0.46 125488.0 -20860.988816951 -0.550738367387922 -0.9111 -0.9958 3068904 PK04_096191 [O-][N+](=O)c1cc(Br)ccc1C(=O)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J14 compound treatment 130637.0 -26600.0 -0.72 108479.0 -19800.0 -0.62 119535.0 -26813.988816951 -0.723168305055133 -1.193 -0.9975 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J15 compound treatment 149689.0 -7570.0 -0.19 124194.0 -4060.0 -0.12 149926.0 3577.01118304901 0.0869344305080321 -0.1306 -0.5363 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J16 compound treatment 156100.0 -1160.0 -0.03 115738.0 -12500.0 -0.38 134019.0 -12329.988816951 -0.315978124627405 -0.4193 -0.8454 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J17 compound treatment 141998.0 -15300.0 -0.4 117422.0 -10800.0 -0.33 118250.0 -28098.988816951 -0.761373511024676 -0.8594 -0.934 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J18 compound treatment 134617.0 -22600.0 -0.61 117641.0 -10600.0 -0.32 131709.0 -14639.988816951 -0.378173768067159 -0.754 -0.962 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J19 compound treatment 138445.0 -18800.0 -0.5 120498.0 -7760.0 -0.23 129434.0 -16914.988816951 -0.440408630834114 -0.6757 -0.9597 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J20 compound treatment 134123.0 -23100.0 -0.62 124569.0 -3690.0 -0.11 135574.0 -10774.988816951 -0.274663677947954 -0.5799 -0.8431 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J21 mock treatment 151731.0 -5530.0 -0.14 112685.0 -15600.0 -0.48 129910.0 -16438.988816951 -0.427305394086416 -0.6049 -0.9195 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J22 mock treatment 145666.0 -11600.0 -0.3 115197.0 -13100.0 -0.4 131735.0 -14613.988816951 -0.377468188812192 -0.6212 -0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J23 compound treatment 139260.0 -18000.0 -0.48 118284.0 -9970.0 -0.3 131407.0 -14941.988816951 -0.386378673803846 -0.671 -0.9835 3068908 PK04_096199 Nc1cc(Br)ccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 J24 compound treatment 176242.0 19000.0 0.45 121457.0 -6800.0 -0.2 164245.0 17896.011183049 0.415696252212507 0.3815 0.5928 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K01 compound treatment 134458.0 -22800.0 -0.61 112354.0 -15900.0 -0.49 118578.0 -27770.988816951 -0.751587404207468 -1.0704 -0.9855 3068198 PK04_096201 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(Cc6ccccc6)C4=O)c7ccccc7C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K02 compound treatment 117939.0 -39300.0 -1.12 92587.0 -35700.0 -1.2 121274.0 -25074.988816951 -0.672030649799218 -1.7225 -0.9742 3186870 PK04_096202 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K03 compound treatment 149128.0 -8130.0 -0.21 127864.0 -394.0 -0.01 134992.0 -11356.988816951 -0.290075194223166 -0.2942 -0.8237 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K04 compound treatment 143212.0 -14000.0 -0.37 96185.0 -32100.0 -1.06 124703.0 -21645.988816951 -0.573056797067724 -1.1535 -0.9167 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K05 compound treatment 156155.0 -1110.0 -0.03 111979.0 -16300.0 -0.5 136395.0 -9953.98881695099 -0.253027270740875 -0.4526 -0.8026 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K06 compound treatment 129947.0 -27300.0 -0.74 123608.0 -4650.0 -0.14 151183.0 4834.01118304901 0.117007856694121 -0.441 -0.5764 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K07 mock treatment 156309.0 -952.0 -0.02 113945.0 -14300.0 -0.44 139516.0 -6832.98881695099 -0.171869350443968 -0.3664 -0.7763 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K08 mock treatment 155852.0 -1410.0 -0.04 117014.0 -11200.0 -0.34 141902.0 -4446.98881695099 -0.110964877829794 -0.2811 -0.7808 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K09 compound treatment 157051.0 -210.0 -0.01 120940.0 -7320.0 -0.22 148719.0 2370.01118304901 0.0578260079273223 -0.0957 -0.4236 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K10 compound treatment 156939.0 -322.0 -0.01 124954.0 -3300.0 -0.1 138987.0 -7361.98881695099 -0.185505122308309 -0.1678 -0.8008 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K11 compound treatment 147202.0 -10100.0 -0.26 113915.0 -14300.0 -0.44 132513.0 -13835.988816951 -0.356413776182768 -0.6092 -0.9786 3186487 PK04_096209 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(Cc7ccccc7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K12 compound treatment 166094.0 8830.0 0.21 138382.0 10100.0 0.28 165333.0 18984.011183049 0.439494241759535 0.5411 0.9575 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K13 compound treatment 134981.0 -22300.0 -0.6 99422.0 -28800.0 -0.94 132217.0 -14131.988816951 -0.36441083349859 -1.0967 -0.9371 3068329 PK04_096211 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K14 compound treatment 129727.0 -27500.0 -0.75 97156.0 -31100.0 -1.02 120181.0 -26167.988816951 -0.704096395409329 -1.4298 -0.9858 3067608 PK04_096212 COCCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K15 mock treatment 146216.0 -11000.0 -0.29 109615.0 -18600.0 -0.58 130913.0 -15435.988816951 -0.399837096572574 -0.7314 -0.9606 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K16 mock treatment 145526.0 -11700.0 -0.3 104552.0 -23700.0 -0.76 132507.0 -13841.988816951 -0.356575716190629 -0.8172 -0.9196 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K17 compound treatment 140726.0 -16500.0 -0.43 101143.0 -27100.0 -0.88 122234.0 -24114.988816951 -0.644075108614935 -1.1286 -0.9637 3186979 PK04_096213 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K18 compound treatment 134592.0 -22700.0 -0.61 129111.0 853.0 0.02 163951.0 17602.011183049 0.40923817723394 -0.1003 -0.1368 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K19 compound treatment 141971.0 -15300.0 -0.4 108964.0 -19300.0 -0.6 136579.0 -9769.98881695099 -0.248194770650862 -0.7228 -0.9441 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K20 compound treatment 166816.0 9560.0 0.23 125847.0 -2410.0 -0.07 152068.0 5719.01118304901 0.138035533253589 0.1726 0.6194 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K21 compound treatment 143339.0 -13900.0 -0.36 116637.0 -11600.0 -0.35 141968.0 -4380.98881695099 -0.109293953644493 -0.4761 -0.9199 3067613 PK04_096217 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N(CC4(CC5CC6CC(C5)C4)C6)[C@@H]3c7ccc(CO)cc27)c8ccc(cc8)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K22 compound treatment 157059.0 -202.0 -0.01 119088.0 -9170.0 -0.28 126304.0 -20044.988816951 -0.527670203698308 -0.4667 -0.7839 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K23 mock treatment 137031.0 -20200.0 -0.54 111417.0 -16800.0 -0.52 129104.0 -17244.988816951 -0.449518453472334 -0.8713 -0.9971 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 K24 mock treatment 151802.0 -5460.0 -0.14 132312.0 4050.0 0.12 154428.0 8079.01118304901 0.193529375048263 0.0987 0.3729 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L01 compound treatment 154175.0 -3090.0 -0.08 114125.0 -14100.0 -0.43 148762.0 2413.01118304901 0.0588669340242742 -0.261 -0.5877 3068940 PK04_096219 Cc1nc2cc(Br)ccc2c(=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L02 compound treatment 169307.0 12000.0 0.29 121562.0 -6700.0 -0.2 153906.0 7557.01118304901 0.181326891179707 0.1569 0.3965 3187217 PK04_096220 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L03 compound treatment 191020.0 33800.0 0.76 130582.0 2320.0 0.07 182767.0 36418.011183049 0.800315128649954 0.9416 0.8496 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L04 compound treatment 145884.0 -11400.0 -0.29 113405.0 -14900.0 -0.46 132320.0 -14028.988816951 -0.361626215860318 -0.6421 -0.9842 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L05 compound treatment 192018.0 34800.0 0.78 131197.0 2940.0 0.08 145956.0 -392.988816950994 -0.00967553346872635 0.4958 0.6287 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L06 compound treatment 148828.0 -8430.0 -0.22 107485.0 -20800.0 -0.65 121110.0 -25238.988816951 -0.676825805123119 -0.893 -0.9248 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L07 mock treatment 157954.0 693.0 0.02 119156.0 -9100.0 -0.27 138018.0 -8330.98881695099 -0.210609127166007 -0.2695 -0.7799 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L08 mock treatment 140385.0 -16900.0 -0.44 101402.0 -26900.0 -0.87 124628.0 -21720.988816951 -0.575195670498233 -1.0889 -0.9626 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L09 compound treatment 187026.0 29800.0 0.68 141756.0 13500.0 0.37 164922.0 18573.011183049 0.430523060359928 0.857 0.9654 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L10 compound treatment 147330.0 -9930.0 -0.26 132019.0 3760.0 0.11 145192.0 -1156.98881695099 -0.0285571686189467 -0.1018 -0.3654 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L11 compound treatment 179704.0 22400.0 0.52 156329.0 28100.0 0.74 165986.0 19637.011183049 0.453701328225411 0.9903 0.9784 3068944 PK04_096227 Oc1cccc(Cn2c(nc3cc(Br)ccc3c2=O)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L12 compound treatment 155792.0 -1470.0 -0.04 142918.0 14700.0 0.4 150795.0 4446.01118304901 0.107751081398456 0.2739 0.6534 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L13 compound treatment 138042.0 -19200.0 -0.51 116448.0 -11800.0 -0.36 141323.0 -5025.98881695099 -0.125655030931404 -0.5737 -0.9027 1980253 PK04_096229 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2)/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L14 compound treatment 162834.0 5570.0 0.14 135014.0 6760.0 0.19 147104.0 755.011183049006 0.0185188466212766 0.2 0.8483 3068945 PK04_096230 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L15 mock treatment 145896.0 -11400.0 -0.29 118082.0 -10200.0 -0.31 144422.0 -1926.98881695099 -0.0476834885334384 -0.3744 -0.8756 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L16 mock treatment 131248.0 -26000.0 -0.71 99574.0 -28700.0 -0.93 117296.0 -29052.988816951 -0.789970831172141 -1.4019 -0.9933 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L17 compound treatment 169489.0 12200.0 0.29 133632.0 5370.0 0.15 150600.0 4251.01118304901 0.10309007855241 0.3176 0.9149 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L18 compound treatment 150787.0 -6470.0 -0.16 112836.0 -15400.0 -0.48 121424.0 -24924.988816951 -0.667649813450949 -0.7549 -0.9031 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L19 compound treatment 172023.0 14800.0 0.35 134579.0 6320.0 0.18 152963.0 6614.01118304901 0.159179574544899 0.3988 0.9358 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L20 compound treatment 170072.0 12800.0 0.31 133118.0 4860.0 0.14 147203.0 854.011183049006 0.0209403286346471 0.2696 0.7978 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L21 compound treatment 185554.0 28300.0 0.65 155252.0 27000.0 0.71 148230.0 1881.01118304901 0.0459679897730012 0.8127 0.8422 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L22 compound treatment 154362.0 -2900.0 -0.07 122966.0 -5290.0 -0.16 133768.0 -12580.988816951 -0.322688302706657 -0.3189 -0.8711 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L23 mock treatment 167625.0 10400.0 0.25 145633.0 17400.0 0.47 168043.0 21694.011183049 0.498086162473245 0.7057 0.9646 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 L24 mock treatment 135177.0 -22100.0 -0.59 110486.0 -17800.0 -0.55 133580.0 -12768.988816951 -0.327721847141728 -0.8494 -0.9731 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M01 compound treatment 115161.0 -42100.0 -1.21 112218.0 -16000.0 -0.5 118410.0 -27938.988816951 -0.756596866302989 -1.4191 -0.9414 3186502 PK04_096237 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M02 compound treatment 126984.0 -30300.0 -0.83 127707.0 -551.0 -0.02 129023.0 -17325.988816951 -0.451757721189661 -0.7507 -0.7925 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M03 compound treatment 124360.0 -32900.0 -0.91 106504.0 -21800.0 -0.69 125451.0 -20897.988816951 -0.551787521468672 -1.2425 -0.9791 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M04 compound treatment 136654.0 -20600.0 -0.55 122121.0 -6140.0 -0.18 142347.0 -4001.98881695099 -0.0997130141032386 -0.4796 -0.8175 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M05 compound treatment 132034.0 -25200.0 -0.68 106798.0 -21500.0 -0.68 126397.0 -19951.988816951 -0.525049575863523 -1.088 -0.9933 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M06 compound treatment 144091.0 -13200.0 -0.34 118242.0 -10000.0 -0.3 147069.0 720.011183049006 0.0176623918823545 -0.3618 -0.792 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M07 compound treatment 135920.0 -21300.0 -0.57 104137.0 -24100.0 -0.77 133213.0 -13135.988816951 -0.337566765179674 -0.9682 -0.9535 3186798 PK04_096243 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M08 compound treatment 146496.0 -10800.0 -0.28 132113.0 3860.0 0.11 144782.0 -1566.98881695099 -0.0387292183081585 -0.119 -0.3949 3186799 PK04_096244 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M09 mock treatment 160412.0 3150.0 0.08 125550.0 -2710.0 -0.08 140342.0 -6006.98881695099 -0.150674755189868 -0.0879 -0.4693 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M10 mock treatment 146400.0 -10900.0 -0.28 122770.0 -5490.0 -0.16 127407.0 -18941.988816951 -0.496699749019534 -0.5424 -0.9147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M11 compound treatment 152886.0 -4370.0 -0.11 123262.0 -5000.0 -0.15 137977.0 -8371.98881695099 -0.211674949704017 -0.2714 -0.9663 3186496 PK04_096245 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M12 compound treatment 137884.0 -19400.0 -0.51 105692.0 -22600.0 -0.72 132381.0 -13967.988816951 -0.359978008763222 -0.9176 -0.9642 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M13 mock treatment 116471.0 -40800.0 -1.16 110291.0 -18000.0 -0.56 123952.0 -22396.988816951 -0.594525815977222 -1.3376 -0.9414 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M14 mock treatment 108251.0 -49000.0 -1.44 109511.0 -18700.0 -0.59 120410.0 -25938.988816951 -0.697357078461681 -1.5715 -0.9228 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M15 compound treatment 124311.0 -32900.0 -0.91 111033.0 -17200.0 -0.53 122885.0 -23463.988816951 -0.625227492593275 -1.1974 -0.9737 3186488 PK04_096247 CC(C)N1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M16 compound treatment 128186.0 -29100.0 -0.8 108748.0 -19500.0 -0.61 130020.0 -16328.988816951 -0.424283529695232 -1.0574 -0.9704 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M17 compound treatment 126913.0 -30300.0 -0.83 106508.0 -21700.0 -0.69 124346.0 -22002.988816951 -0.583248084961955 -1.2155 -0.9894 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M18 compound treatment 130995.0 -26300.0 -0.71 108766.0 -19500.0 -0.61 139671.0 -6677.98881695099 -0.167883182889884 -0.8607 -0.903 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M19 compound treatment 135058.0 -22200.0 -0.59 108479.0 -19800.0 -0.62 132738.0 -13610.988816951 -0.350345870922107 -0.9034 -0.9739 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M20 compound treatment 147918.0 -9340.0 -0.24 120090.0 -8170.0 -0.24 139612.0 -6736.98881695099 -0.16940000834213 -0.3775 -0.9878 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M21 compound treatment 151671.0 -5590.0 -0.14 117980.0 -10300.0 -0.31 134766.0 -11582.988816951 -0.296076301234039 -0.432 -0.9563 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M22 compound treatment 132831.0 -24400.0 -0.66 115143.0 -13100.0 -0.4 125625.0 -20723.988816951 -0.546856062949724 -0.9271 -0.981 3186721 PK04_096254 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M23 compound treatment 139524.0 -17700.0 -0.47 118576.0 -9680.0 -0.29 134103.0 -12245.988816951 -0.313735071838803 -0.6196 -0.9768 3068316 PK04_096255 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 M24 compound treatment 153645.0 -3620.0 -0.09 131248.0 2990.0 0.09 145894.0 -454.988816950994 -0.0112042785338093 -0.0096 -0.0761 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N01 compound treatment 145115.0 -12100.0 -0.31 112559.0 -15700.0 -0.48 131174.0 -15174.988816951 -0.392720715438376 -0.6879 -0.9851 1694663 PK04_096257 Cc1c(NC(=O)CC#N)c(=O)n(c2ccccc2)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N02 compound treatment 138849.0 -18400.0 -0.49 116696.0 -11600.0 -0.35 124334.0 -22014.988816951 -0.583591100602549 -0.8204 -0.9803 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N03 compound treatment 137847.0 -19400.0 -0.51 111169.0 -17100.0 -0.53 130727.0 -15621.988816951 -0.404916430802563 -0.837 -0.9934 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N04 compound treatment 141081.0 -16200.0 -0.42 99965.0 -28300.0 -0.92 126184.0 -20164.988816951 -0.53105421159854 -1.0823 -0.9468 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N05 compound treatment 149467.0 -7790.0 -0.2 123556.0 -4700.0 -0.14 134949.0 -11399.988816951 -0.291216282295189 -0.3633 -0.9582 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N06 compound treatment 138838.0 -18400.0 -0.49 113887.0 -14400.0 -0.44 136739.0 -9609.98881695099 -0.243997512687206 -0.6766 -0.9655 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N07 compound treatment 146183.0 -11100.0 -0.29 119425.0 -8830.0 -0.27 142555.0 -3793.98881695099 -0.0944651413723019 -0.3727 -0.9289 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N08 compound treatment 148530.0 -8730.0 -0.22 116547.0 -11700.0 -0.36 138805.0 -7543.98881695099 -0.190207698555178 -0.4442 -0.9634 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N09 mock treatment 153057.0 -4200.0 -0.11 120956.0 -7300.0 -0.22 141345.0 -5003.98881695099 -0.125095817030047 -0.2593 -0.9508 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N10 mock treatment 150217.0 -7040.0 -0.18 116849.0 -11400.0 -0.35 133048.0 -13300.988816951 -0.342001076096056 -0.5008 -0.9659 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N11 compound treatment 155476.0 -1780.0 -0.04 130351.0 2090.0 0.06 148082.0 1733.01118304901 0.0423716101855887 0.0334 0.3877 3068985 PK04_096265 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N12 compound treatment 165785.0 8520.0 0.21 119904.0 -8350.0 -0.25 160912.0 14563.011183049 0.341790735262912 0.1725 0.3657 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N13 mock treatment 148327.0 -8930.0 -0.23 109584.0 -18700.0 -0.58 126480.0 -19868.988816951 -0.522712193245817 -0.7706 -0.9446 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N14 mock treatment 126419.0 -30800.0 -0.85 93988.0 -34300.0 -1.14 110795.0 -35553.988816951 -0.990322123753469 -1.7216 -0.9929 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N15 compound treatment 144521.0 -12700.0 -0.33 110281.0 -18000.0 -0.56 131566.0 -14782.988816951 -0.382056729248941 -0.7345 -0.9743 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N16 compound treatment 153347.0 -3910.0 -0.1 99256.0 -29000.0 -0.94 135090.0 -11258.988816951 -0.287475829819606 -0.7685 -0.7743 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N17 compound treatment 161718.0 4460.0 0.11 113731.0 -14500.0 -0.45 124359.0 -21989.988816951 -0.582876517854054 -0.5307 -0.7151 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N18 compound treatment 130276.0 -27000.0 -0.73 116215.0 -12000.0 -0.37 142425.0 -3923.98881695099 -0.0977442104102221 -0.6914 -0.8373 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N19 compound treatment 135695.0 -21600.0 -0.58 108901.0 -19400.0 -0.61 127646.0 -18702.988816951 -0.490020756590827 -0.9652 -0.9961 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N20 compound treatment 160530.0 3270.0 0.08 87913.0 -40300.0 -1.38 150720.0 4371.01118304901 0.105959082374642 -0.6895 -0.497 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N21 compound treatment 156810.0 -451.0 -0.01 119423.0 -8830.0 -0.27 150894.0 4545.01118304901 0.110115192381956 -0.096 -0.3342 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N22 compound treatment 160176.0 2920.0 0.07 123969.0 -4290.0 -0.13 136351.0 -9997.98881695099 -0.25418376585469 -0.1782 -0.6083 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N23 compound treatment 158905.0 1640.0 0.04 130196.0 1940.0 0.06 131140.0 -15208.988816951 -0.393647022249838 -0.1715 -0.429 3187303 PK04_096275 Clc1ccccc1/C=C/C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 N24 compound treatment 167498.0 10200.0 0.25 125017.0 -3240.0 -0.1 159101.0 12752.011183049 0.30098732327191 0.2618 0.6524 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O01 compound treatment 154020.0 -3240.0 -0.08 104943.0 -23300.0 -0.74 135898.0 -10450.988816951 -0.266110594207426 -0.629 -0.794 3186631 PK04_096277 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O02 compound treatment 132519.0 -24700.0 -0.67 99003.0 -29300.0 -0.95 119671.0 -26677.988816951 -0.719145714006907 -1.3516 -0.9875 3067615 PK04_096278 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O03 compound treatment 160994.0 3730.0 0.09 124657.0 -3600.0 -0.11 131119.0 -15229.988816951 -0.394219262291501 -0.2356 -0.563 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O04 compound treatment 132411.0 -24800.0 -0.67 97511.0 -30700.0 -1.01 118532.0 -27816.988816951 -0.752958430722234 -1.4047 -0.9846 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O05 compound treatment 135058.0 -22200.0 -0.59 100832.0 -27400.0 -0.89 124509.0 -21839.988816951 -0.578591698803667 -1.1895 -0.9793 3068310 PK04_096281 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O06 compound treatment 157106.0 -155.0 0.0 132327.0 4070.0 0.12 165475.0 19126.011183049 0.442588521717202 0.3205 0.7003 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O07 compound treatment 156240.0 -1020.0 -0.03 116353.0 -11900.0 -0.36 141913.0 -4435.98881695099 -0.110686339392948 -0.2875 -0.7583 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O08 compound treatment 139745.0 -17500.0 -0.46 96530.0 -31700.0 -1.05 121296.0 -25052.988816951 -0.6713878298135 -1.2579 -0.9489 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O09 compound treatment 150162.0 -7100.0 -0.18 115467.0 -12800.0 -0.39 131294.0 -15054.988816951 -0.389453145994613 -0.5545 -0.9559 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O10 compound treatment 157438.0 177.0 0.0 120432.0 -7830.0 -0.23 136248.0 -10100.988816951 -0.256892371589697 -0.2809 -0.8082 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O11 mock treatment 134960.0 -22300.0 -0.6 110199.0 -18100.0 -0.56 120859.0 -25489.988816951 -0.684175761161828 -1.0643 -0.9965 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O12 mock treatment 144723.0 -12500.0 -0.33 130887.0 2630.0 0.08 149446.0 3097.01118304901 0.0753858782693801 -0.1006 -0.2939 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O13 compound treatment 139178.0 -18100.0 -0.48 110780.0 -17500.0 -0.54 135260.0 -11088.988816951 -0.282970861382704 -0.7525 -0.9692 3186874 PK04_096287 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O14 compound treatment 132333.0 -24900.0 -0.67 107619.0 -20600.0 -0.65 130346.0 -16002.988816951 -0.415341436263975 -1.0034 -0.9804 3068138 PK04_096288 COCCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O15 compound treatment 139978.0 -17300.0 -0.46 99592.0 -28700.0 -0.93 121286.0 -25062.988816951 -0.671680008039553 -1.189 -0.9619 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O16 compound treatment 157448.0 187.0 0.0 117396.0 -10900.0 -0.33 137499.0 -8849.98881695099 -0.22412274428019 -0.3164 -0.7954 3186981 PK04_096290 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O17 compound treatment 159730.0 2470.0 0.06 112978.0 -15300.0 -0.47 134134.0 -12214.988816951 -0.312907605543174 -0.417 -0.7337 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O18 compound treatment 135296.0 -22000.0 -0.59 114153.0 -14100.0 -0.43 140842.0 -5506.98881695099 -0.137902066759404 -0.6683 -0.9004 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O19 compound treatment 150618.0 -6640.0 -0.17 111255.0 -17000.0 -0.53 132002.0 -14346.988816951 -0.370229786320958 -0.6157 -0.9245 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O20 compound treatment 162198.0 4940.0 0.12 119928.0 -8330.0 -0.25 145057.0 -1291.98881695099 -0.0319034665785539 -0.0925 -0.331 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O21 compound treatment 155487.0 -1770.0 -0.04 112133.0 -16100.0 -0.5 138501.0 -7847.98881695099 -0.198075444101638 -0.4277 -0.795 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O22 compound treatment 162309.0 5050.0 0.12 130366.0 2110.0 0.06 150729.0 4380.01118304901 0.106174168066611 0.168 0.9642 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O23 compound treatment 137213.0 -20000.0 -0.53 106567.0 -21700.0 -0.69 124672.0 -21676.988816951 -0.573940726041976 -1.0347 -0.9942 3186880 PK04_096297 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCc6ccccc6)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 O24 compound treatment 148205.0 -9060.0 -0.23 123323.0 -4930.0 -0.15 149440.0 3091.01118304901 0.0752412938706952 -0.1749 -0.6149 3186977 PK04_096298 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P01 compound treatment 137671.0 -19600.0 -0.52 101831.0 -26400.0 -0.85 140001.0 -6347.98881695099 -0.159410329145608 -0.8838 -0.8747 3068992 PK04_096299 Cc1c(NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P02 compound treatment 143467.0 -13800.0 -0.36 117624.0 -10600.0 -0.32 141852.0 -4496.98881695099 -0.112231219211022 -0.4578 -0.9249 3187305 PK04_096300 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)C2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P03 compound treatment 188077.0 30800.0 0.7 142581.0 14300.0 0.39 168496.0 22147.011183049 0.507786323261138 0.9268 0.9729 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P04 compound treatment 126689.0 -30600.0 -0.84 102735.0 -25500.0 -0.82 117527.0 -28821.988816951 -0.783027940739994 -1.4109 -0.9996 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P05 compound treatment 185833.0 28600.0 0.66 137434.0 9180.0 0.26 150430.0 4081.01118304901 0.0990218481487005 0.5844 0.8215 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P06 compound treatment 151627.0 -5630.0 -0.14 111314.0 -16900.0 -0.53 116874.0 -29474.988816951 -0.802684870373383 -0.8492 -0.8756 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P07 compound treatment 182126.0 24900.0 0.58 128305.0 47.3 0.0 135384.0 -10964.988816951 -0.27968818697308 0.1722 0.2687 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P08 compound treatment 167016.0 9760.0 0.24 117813.0 -10400.0 -0.32 137921.0 -8427.98881695099 -0.213131185327353 -0.1688 -0.3766 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P09 compound treatment 160402.0 3140.0 0.08 127196.0 -1060.0 -0.03 154220.0 7871.01118304901 0.188671948999972 0.1359 0.6585 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P10 compound treatment 186215.0 29000.0 0.66 145678.0 17400.0 0.47 150374.0 4025.01118304901 0.0976807464042182 0.7137 0.8684 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P11 mock treatment 150631.0 -6630.0 -0.17 146834.0 18600.0 0.5 148300.0 1951.01118304901 0.0476677725486333 0.2212 0.4143 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P12 mock treatment 140031.0 -17200.0 -0.45 115741.0 -12500.0 -0.38 132582.0 -13766.988816951 -0.354551948769628 -0.6867 -0.9945 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P13 compound treatment 134012.0 -23200.0 -0.62 107104.0 -21200.0 -0.67 126614.0 -19734.988816951 -0.518941485041376 -1.0452 -0.9947 3068996 PK04_096309 Clc1ccc(/C=C/C=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P14 compound treatment 138591.0 -18700.0 -0.49 117201.0 -11100.0 -0.33 142107.0 -4241.98881695099 -0.105777289900318 -0.5395 -0.8903 3187310 PK04_096310 COc1cc2CC[N+](=Cc2cc1O)Cc3cccc(OC(F)(F)F)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P15 compound treatment 157580.0 319.0 0.01 143448.0 15200.0 0.42 140338.0 -6010.98881695099 -0.15077710942867 0.1584 0.3571 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P16 compound treatment 178582.0 21300.0 0.5 145927.0 17700.0 0.48 157524.0 11175.011183049 0.265077168952441 0.7192 0.9687 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P17 compound treatment 173169.0 15900.0 0.38 122442.0 -5820.0 -0.17 140023.0 -6325.98881695099 -0.158846139990376 0.0272 0.061 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P18 compound treatment 148383.0 -8880.0 -0.23 112716.0 -15500.0 -0.48 126739.0 -19609.988816951 -0.515427255281046 -0.7056 -0.954 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P19 compound treatment 157541.0 280.0 0.01 113563.0 -14700.0 -0.45 136831.0 -9517.98881695099 -0.241586156891791 -0.3961 -0.7735 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P20 compound treatment 181752.0 24500.0 0.57 482269.0 354000.0 4.5 129598.0 -16750.988816951 -0.435889145526499 2.675 0.587 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P21 compound treatment 158979.0 1720.0 0.04 133941.0 5680.0 0.16 146034.0 -314.988816950994 -0.00775315771770747 0.1134 0.6781 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P22 compound treatment 181843.0 24600.0 0.57 149044.0 20800.0 0.56 141263.0 -5085.98881695099 -0.127180577772155 0.5792 0.7156 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P23 compound treatment 165312.0 8050.0 0.2 144328.0 16100.0 0.44 151642.0 5293.01118304901 0.127928682525885 0.4411 0.885 3069029 PK04_096319 CCOc1ccc(cc1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2096 P24 compound treatment 160477.0 3220.0 0.08 160149.0 31900.0 0.83 148778.0 2429.01118304901 0.0592541810769538 0.5578 0.6694 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A01 compound treatment 120896.0 -36400.0 -1.02 107393.0 -20900.0 -0.66 126980.0 -19368.988816951 -0.508660582275348 -1.2625 -0.9591 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A02 compound treatment 136792.0 -20500.0 -0.54 126379.0 -1880.0 -0.05 134081.0 -12267.988816951 -0.314322412910299 -0.5276 -0.8359 2144133 PK04_098002 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A03 compound treatment 136581.0 -20700.0 -0.55 120310.0 -7950.0 -0.24 140192.0 -6156.98881695099 -0.154514919808013 -0.5444 -0.8789 2141089 PK04_098003 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A04 compound treatment 139572.0 -17700.0 -0.47 137368.0 9110.0 0.26 138200.0 -8148.98881695099 -0.205881482937694 -0.2405 -0.4217 2142093 PK04_098004 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A05 compound treatment 150938.0 -6320.0 -0.16 138773.0 10500.0 0.29 148030.0 1681.01118304901 0.0411071936199068 0.1004 0.2977 2141744 PK04_098005 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A06 compound treatment 153360.0 -3900.0 -0.1 135048.0 6790.0 0.19 152414.0 6065.01118304901 0.146224050446447 0.1385 0.5312 2143237 PK04_098006 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A07 compound treatment 148672.0 -8590.0 -0.22 134984.0 6730.0 0.19 149459.0 3110.01118304901 0.0756991251661024 0.0266 0.0886 2141337 PK04_098007 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A08 compound treatment 162219.0 4960.0 0.12 140237.0 12000.0 0.33 146991.0 642.011183049006 0.0157530156180566 0.2716 0.7655 2144129 PK04_098008 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A09 compound treatment 153129.0 -4130.0 -0.1 126889.0 -1370.0 -0.04 137743.0 -8605.98881695099 -0.217763603165733 -0.209 -0.854 2141791 PK04_098009 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A10 compound treatment 160790.0 3530.0 0.09 145309.0 17100.0 0.47 153469.0 7120.01118304901 0.17108009806983 0.4177 0.8298 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A11 compound treatment 152581.0 -4680.0 -0.12 134920.0 6660.0 0.19 153379.0 7030.01118304901 0.168966219356255 0.1381 0.494 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A12 compound treatment 240447.0 83200.0 1.66 230249.0 102000.0 2.15 284628.0 138279.011183049 2.3499219654008 3.5552 0.9901 2143993 PK04_098012 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A13 mock treatment 125002.0 -32300.0 -0.89 110668.0 -17600.0 -0.55 132143.0 -14205.988816951 -0.366412658311901 -1.0427 -0.94 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A14 mock treatment 118155.0 -39100.0 -1.11 100839.0 -27400.0 -0.89 112561.0 -33787.988816951 -0.934930743101814 -1.692 -0.9953 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A15 compound treatment 138490.0 -18800.0 -0.5 121040.0 -7220.0 -0.22 134442.0 -11906.988816951 -0.304695890080389 -0.587 -0.9449 2141695 PK04_098013 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A16 compound treatment 132749.0 -24500.0 -0.66 123440.0 -4820.0 -0.14 129438.0 -16910.988816951 -0.44029833778117 -0.7181 -0.8899 2144913 PK04_098014 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A17 compound treatment 310821.0 154000.0 2.62 308616.0 180000.0 3.15 335016.0 188667.011183049 2.88627737243915 4.9983 0.9972 2141801 PK04_098015 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A18 compound treatment 144654.0 -12600.0 -0.33 131220.0 2960.0 0.09 144005.0 -2343.98881695099 -0.0580821768562773 -0.1733 -0.5053 2142117 PK04_098016 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A19 compound treatment 145286.0 -12000.0 -0.31 127913.0 -345.0 -0.01 150776.0 4427.01118304901 0.107297190354842 -0.1228 -0.3742 2141835 PK04_098017 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A20 compound treatment 139952.0 -17300.0 -0.46 125605.0 -2650.0 -0.08 142808.0 -3540.98881695099 -0.0880916918192237 -0.359 -0.7625 2144205 PK04_098018 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A21 compound treatment 154149.0 -3110.0 -0.08 125908.0 -2350.0 -0.07 140391.0 -5957.98881695099 -0.149421138626862 -0.1712 -0.9398 2141920 PK04_098019 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A22 compound treatment 164353.0 7090.0 0.17 146767.0 18500.0 0.5 156706.0 10357.011183049 0.246309462760799 0.5323 0.9087 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A23 compound treatment 155935.0 -1330.0 -0.03 132579.0 4320.0 0.12 150913.0 4564.01118304901 0.110568737956965 0.1159 0.686 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 A24 compound treatment 177848.0 20600.0 0.48 147233.0 19000.0 0.51 188924.0 42575.011183049 0.919188339796775 1.1066 0.9549 2143385 PK04_098022 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B01 compound treatment 160135.0 2870.0 0.07 124281.0 -3980.0 -0.12 137748.0 -8600.98881695099 -0.217633402814501 -0.1523 -0.592 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B02 compound treatment 136828.0 -20400.0 -0.54 117138.0 -11100.0 -0.34 129938.0 -16410.988816951 -0.426535972003982 -0.7546 -0.9816 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B03 compound treatment 165035.0 7770.0 0.19 126903.0 -1350.0 -0.04 146074.0 -274.988816950994 -0.00676770593249522 0.0826 0.4268 2144209 PK04_098025 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B04 compound treatment 170641.0 13400.0 0.32 123710.0 -4550.0 -0.13 145397.0 -951.988816950994 -0.0234814401048989 0.0941 0.2699 2142037 PK04_098026 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B05 compound treatment 179372.0 22100.0 0.52 143889.0 15600.0 0.43 147223.0 874.011183049006 0.0214293266001216 0.5582 0.831 2144313 PK04_098027 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B06 compound treatment 151383.0 -5880.0 -0.15 138465.0 10200.0 0.29 158522.0 12173.011183049 0.287844114706265 0.2448 0.5666 2143245 PK04_098028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B07 compound treatment 172494.0 15200.0 0.36 130314.0 2060.0 0.06 165417.0 19068.011183049 0.441324986244465 0.4986 0.8679 2144661 PK04_098029 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B08 compound treatment 163229.0 5970.0 0.15 75593.0 -52700.0 -1.91 157597.0 11248.011183049 0.266747337313719 -0.8634 -0.4468 2143409 PK04_098030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B09 compound treatment 171843.0 14600.0 0.35 142498.0 14200.0 0.39 151410.0 5061.01118304901 0.122412822370532 0.4983 0.9249 2144745 PK04_098031 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B10 compound treatment 166093.0 8830.0 0.21 144724.0 16500.0 0.45 148939.0 2590.01118304901 0.0631486137136396 0.4203 0.836 2143049 PK04_098032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B11 compound treatment 180802.0 23500.0 0.55 150173.0 21900.0 0.59 148346.0 1997.01118304901 0.0487843507826017 0.684 0.8495 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B12 compound treatment 159378.0 2120.0 0.05 131910.0 3650.0 0.1 148723.0 2374.01118304901 0.0579228505402389 0.1241 0.9507 2141502 PK04_098034 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B13 mock treatment 141133.0 -16100.0 -0.42 100937.0 -27300.0 -0.88 124656.0 -21692.988816951 -0.574397023913815 -1.0862 -0.9563 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B14 mock treatment 132751.0 -24500.0 -0.66 91792.0 -36500.0 -1.23 118325.0 -28023.988816951 -0.759133762276599 -1.5283 -0.963 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B15 compound treatment 183194.0 25900.0 0.6 123958.0 -4300.0 -0.13 157204.0 10855.011183049 0.257746809887366 0.4217 0.6344 2142113 PK04_098035 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B16 compound treatment 171505.0 14200.0 0.34 105369.0 -22900.0 -0.73 133666.0 -12682.988816951 -0.325418460111601 -0.4109 -0.4744 2141859 PK04_098036 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B17 compound treatment 217257.0 60000.0 1.27 133323.0 5070.0 0.14 153377.0 7028.01118304901 0.16891923045744 0.9119 0.7093 2144033 PK04_098037 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B18 compound treatment 146659.0 -10600.0 -0.27 127712.0 -546.0 -0.02 146233.0 -115.988816950994 -0.00285309299050706 -0.1686 -0.6158 2141540 PK04_098038 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B19 compound treatment 160916.0 3660.0 0.09 120827.0 -7430.0 -0.22 152814.0 6465.01118304901 0.155667917982036 0.0138 0.0485 2144437 PK04_098039 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B20 compound treatment 149204.0 -8060.0 -0.21 106213.0 -22000.0 -0.7 153830.0 7481.01118304901 0.17954689363024 -0.4181 -0.558 2144725 PK04_098040 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B21 compound treatment 178035.0 20800.0 0.49 129516.0 1260.0 0.04 159563.0 13214.011183049 0.311440499320226 0.4822 0.832 2143413 PK04_098041 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B22 compound treatment 167487.0 10200.0 0.25 137514.0 9260.0 0.26 155167.0 8818.01118304901 0.210735322494874 0.4144 0.9962 2141509 PK04_098042 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B23 compound treatment 163482.0 6220.0 0.15 134386.0 6130.0 0.17 149218.0 2869.01118304901 0.0698877127946739 0.2287 0.9469 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 B24 compound treatment 159972.0 2710.0 0.07 169604.0 41300.0 1.04 192141.0 45792.011183049 0.979662185395617 1.2048 0.8423 2141342 PK04_098044 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C01 compound treatment 133389.0 -23900.0 -0.64 97902.0 -30400.0 -0.99 131666.0 -14682.988816951 -0.379340966840859 -1.1642 -0.9363 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C02 compound treatment 152056.0 -5200.0 -0.13 129825.0 1570.0 0.05 138767.0 -7581.98881695099 -0.191190283988959 -0.1604 -0.678 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C03 compound treatment 1993805.0 1840000.0 7.36 1632296.0 1500000.0 6.99 2166917.0 2020568.01118305 6.95190757954513 12.2953 0.9997 2141834 PK04_098047 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C04 compound treatment 166404.0 9140.0 0.22 132011.0 3750.0 0.11 141950.0 -4398.98881695099 -0.109749587313081 0.1268 0.4698 2142605 PK04_098048 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C05 compound treatment 153864.0 -3400.0 -0.09 135516.0 7260.0 0.21 157239.0 10890.011183049 0.258549288413325 0.2183 0.6402 2141398 PK04_098049 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C06 compound treatment 163496.0 6240.0 0.15 131628.0 3370.0 0.1 150201.0 3852.01118304901 0.0935346319329771 0.1979 0.9729 2143013 PK04_098050 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C07 compound treatment 147768.0 -9490.0 -0.24 105115.0 -23100.0 -0.74 131785.0 -14563.988816951 -0.37611166310937 -0.7827 -0.9085 2141793 PK04_098051 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C08 compound treatment 164609.0 7350.0 0.18 136409.0 8150.0 0.23 147642.0 1293.01118304901 0.0316591517839345 0.2543 0.868 2143277 PK04_098052 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C09 compound treatment 179957.0 22700.0 0.53 135697.0 7440.0 0.21 157453.0 11104.011183049 0.26345202160872 0.5791 0.9227 2141681 PK04_098053 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C10 compound treatment 168809.0 11500.0 0.28 147281.0 19000.0 0.52 157467.0 11118.011183049 0.263772530747748 0.6106 0.9504 2144125 PK04_098054 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C11 mock treatment 133643.0 -23600.0 -0.64 111769.0 -16500.0 -0.51 121492.0 -24856.988816951 -0.665665398308904 -1.0455 -0.9938 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C12 mock treatment 143661.0 -13600.0 -0.35 115195.0 -13100.0 -0.4 142457.0 -3891.98881695099 -0.0969367917366574 -0.4905 -0.9052 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C13 compound treatment 136216.0 -21000.0 -0.56 138679.0 10400.0 0.29 123718.0 -22630.988816951 -0.601238813003467 -0.503 -0.5765 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C14 compound treatment 150271.0 -6990.0 -0.18 130918.0 2660.0 0.08 136499.0 -9849.98881695099 -0.250295113893148 -0.2032 -0.6419 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C15 mock treatment 131682.0 -25600.0 -0.69 110276.0 -18000.0 -0.56 127511.0 -18837.988816951 -0.493792025969735 -1.0079 -0.9901 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C16 mock treatment 151188.0 -6070.0 -0.15 110885.0 -17400.0 -0.54 135166.0 -11182.988816951 -0.285461196248197 -0.5653 -0.8981 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C17 compound treatment 157621.0 360.0 0.01 111338.0 -16900.0 -0.52 133643.0 -12705.988816951 -0.326034348663345 -0.4858 -0.7867 2141461 PK04_098057 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C18 compound treatment 168120.0 10900.0 0.26 128268.0 10.3 0.0 155867.0 9518.01118304901 0.226958908547439 0.2826 0.8149 2143145 PK04_098058 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C19 compound treatment 151933.0 -5330.0 -0.14 127058.0 -1200.0 -0.03 149407.0 3058.01118304901 0.0744459790948749 -0.0552 -0.3491 2141551 PK04_098059 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C20 compound treatment 165088.0 7830.0 0.19 126153.0 -2100.0 -0.06 148059.0 1710.01118304901 0.0418124018730712 0.0987 0.4821 2144941 PK04_098060 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C21 compound treatment 165987.0 8730.0 0.21 128346.0 88.3 0.0 149706.0 3357.01118304901 0.0816458025961177 0.171 0.7527 2141535 PK04_098061 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C22 compound treatment 160862.0 3600.0 0.09 136591.0 8330.0 0.23 145637.0 -711.988816950994 -0.0175478204193611 0.1766 0.7023 2142185 PK04_098062 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C23 compound treatment 145414.0 -11800.0 -0.31 117723.0 -10500.0 -0.32 129510.0 -16838.988816951 -0.438313590566632 -0.6139 -0.9862 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 C24 compound treatment 160317.0 3060.0 0.08 133443.0 5190.0 0.15 161847.0 15498.011183049 0.362677533455237 0.3382 0.8482 2144353 PK04_098064 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D01 compound treatment 153252.0 -4010.0 -0.1 135266.0 7010.0 0.2 142636.0 -3712.98881695099 -0.0924234627575247 0.0026 0.011 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D02 compound treatment 182941.0 25700.0 0.59 135209.0 6950.0 0.2 148240.0 1891.01118304901 0.0462108633381645 0.4832 0.7701 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D03 compound treatment 161330.0 4070.0 0.1 118138.0 -10100.0 -0.31 157745.0 11396.011183049 0.270131076500405 0.0376 0.0895 2142937 PK04_098067 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D04 compound treatment 171972.0 14700.0 0.35 126085.0 -2170.0 -0.06 143682.0 -2666.98881695099 -0.0661565369573704 0.1279 0.3523 2141997 PK04_098068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D05 compound treatment 188670.0 31400.0 0.72 142128.0 13900.0 0.38 148675.0 2326.01118304901 0.0567605729067455 0.6666 0.8199 2144781 PK04_098069 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D06 compound treatment 167704.0 10400.0 0.25 130971.0 2710.0 0.08 137236.0 -9112.98881695099 -0.230988858038708 0.0574 0.1636 2144025 PK04_098070 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D07 compound treatment 169120.0 11900.0 0.29 122533.0 -5720.0 -0.17 144168.0 -2180.98881695099 -0.0540140480994041 0.0356 0.1058 2144817 PK04_098071 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D08 compound treatment 181599.0 24300.0 0.57 295950.0 168000.0 3.01 136471.0 -9877.98881695099 -0.251030504280776 1.9206 0.6245 2144197 PK04_098072 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D09 compound treatment 306016.0 149000.0 2.56 212786.0 84500.0 1.87 258695.0 112346.011183049 2.0253684687825 3.7283 0.9906 2144761 PK04_098073 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D10 compound treatment 184391.0 27100.0 0.63 146763.0 18500.0 0.5 171422.0 25073.011183049 0.569805034799327 0.98 0.9961 2142125 PK04_098074 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D11 mock treatment 142593.0 -14700.0 -0.38 144379.0 16100.0 0.44 143166.0 -3182.98881695099 -0.0790914250601944 -0.012 -0.0203 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D12 mock treatment 155485.0 -1780.0 -0.04 132569.0 4310.0 0.12 141633.0 -4715.98881695099 -0.1177827744344 -0.0226 -0.1284 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D13 compound treatment 150344.0 -6920.0 -0.18 133650.0 5390.0 0.15 133171.0 -13177.988816951 -0.338695020194292 -0.2087 -0.5073 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D14 compound treatment 150622.0 -6640.0 -0.17 119635.0 -8620.0 -0.26 145060.0 -1288.98881695099 -0.0318290720541808 -0.2653 -0.8541 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D15 mock treatment 144007.0 -13300.0 -0.34 112091.0 -16200.0 -0.5 129086.0 -17262.988816951 -0.450015958685705 -0.7472 -0.989 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D16 mock treatment 141855.0 -15400.0 -0.4 103514.0 -24700.0 -0.79 117421.0 -28927.988816951 -0.786212392842023 -1.1439 -0.9641 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D17 compound treatment 174059.0 16800.0 0.4 136415.0 8160.0 0.23 145586.0 -762.988816950994 -0.0188079307674771 0.3519 0.7643 2143045 PK04_098077 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D18 compound treatment 161205.0 3940.0 0.1 127559.0 -699.0 -0.02 131897.0 -14451.988816951 -0.373074751247135 -0.171 -0.4429 2142013 PK04_098078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D19 compound treatment 170820.0 13600.0 0.32 100907.0 -27400.0 -0.88 140300.0 -6048.98881695099 -0.151749611702075 -0.411 -0.4305 2142213 PK04_098079 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D20 compound treatment 185310.0 28000.0 0.64 796665.0 668000.0 5.73 145366.0 -982.988816950994 -0.0242485496583014 3.6653 0.6359 2141447 PK04_098080 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D21 compound treatment 318783.0 162000.0 2.71 177144.0 48900.0 1.2 228548.0 82199.011183049 1.59519263651135 3.1803 0.9442 2143393 PK04_098081 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D22 compound treatment 163376.0 6120.0 0.15 142788.0 14500.0 0.4 155068.0 8719.01118304901 0.208435018940923 0.4378 0.921 2065844 PK04_098082 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D23 compound treatment 169165.0 11900.0 0.29 148766.0 20500.0 0.55 152309.0 5960.01118304901 0.143741017808952 0.5677 0.8882 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 D24 compound treatment 182283.0 25000.0 0.58 152639.0 24400.0 0.65 167584.0 21235.011183049 0.488230259805351 0.9913 0.9935 2141197 PK04_098084 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E01 mock treatment 128791.0 -28500.0 -0.78 112861.0 -15400.0 -0.47 126696.0 -19652.988816951 -0.516635799694969 -1.0213 -0.975 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E02 mock treatment 118761.0 -38500.0 -1.09 99274.0 -29000.0 -0.94 111874.0 -34474.988816951 -0.956391359846707 -1.726 -0.9978 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E03 compound treatment 1.1763469E7 1.16E7 9.05 5566943.0 5440000.0 8.24 1.0222191E7 1.00758420111831E7 8.2670551215227 14.7564 0.999 2141526 PK04_098085 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E04 compound treatment 140179.0 -17100.0 -0.45 118763.0 -9490.0 -0.29 138410.0 -7938.98881695099 -0.200433734740243 -0.5403 -0.9492 2142637 PK04_098086 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E05 compound treatment 159765.0 2500.0 0.06 142381.0 14100.0 0.39 152966.0 6617.01118304901 0.159250244629632 0.3526 0.8291 2141181 PK04_098087 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E06 compound treatment 142238.0 -15000.0 -0.39 127227.0 -1030.0 -0.03 151185.0 4836.01118304901 0.117055512062679 -0.1765 -0.4296 2142777 PK04_098088 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E07 compound treatment 138498.0 -18800.0 -0.5 111392.0 -16900.0 -0.52 141706.0 -4642.98881695099 -0.115931354450769 -0.6553 -0.8975 2141090 PK04_098089 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E08 compound treatment 2002494.0 1850000.0 7.36 979753.0 851000.0 6.15 1561612.0 1415263.01118305 6.50070049612807 11.5529 0.9971 2144801 PK04_098090 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E09 mock treatment 143110.0 -14200.0 -0.37 118589.0 -9670.0 -0.29 135268.0 -11080.988816951 -0.282758991922287 -0.5444 -0.9925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E10 mock treatment 133417.0 -23800.0 -0.64 115386.0 -12900.0 -0.39 133079.0 -13269.988816951 -0.341167578105715 -0.794 -0.9614 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E11 compound treatment 8595639.0 8440000.0 8.85 4248017.0 4120000.0 8.03 7907603.0 7761254.01118305 8.10998529325713 14.4253 0.999 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E12 compound treatment 167361.0 10100.0 0.24 147573.0 19300.0 0.52 174468.0 28119.011183049 0.63321999661032 0.8086 0.9437 2144117 PK04_098092 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E13 compound treatment 127096.0 -30200.0 -0.83 109599.0 -18700.0 -0.58 129218.0 -17130.988816951 -0.446369043574432 -1.0726 -0.9688 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E14 compound treatment 143083.0 -14200.0 -0.37 127201.0 -1060.0 -0.03 130651.0 -15697.988816951 -0.40699375093754 -0.4662 -0.8466 2142133 PK04_098094 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E15 compound treatment 280023.0 123000.0 2.24 166558.0 38300.0 0.97 240094.0 93745.011183049 1.76742034959585 2.8726 0.954 2141837 PK04_098095 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E16 compound treatment 156788.0 -473.0 -0.01 131832.0 3570.0 0.1 135970.0 -10378.988816951 -0.264212476180927 -0.1003 -0.3535 2143333 PK04_098096 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E17 mock treatment 140449.0 -16800.0 -0.44 120074.0 -8180.0 -0.25 133024.0 -13324.988816951 -0.342646487295514 -0.5945 -0.9736 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E18 mock treatment 137123.0 -20100.0 -0.54 117300.0 -11000.0 -0.33 135166.0 -11182.988816951 -0.285461196248197 -0.6654 -0.9623 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E19 compound treatment 150819.0 -6440.0 -0.16 130045.0 1790.0 0.05 156680.0 10331.011183049 0.245711343653763 0.077 0.2568 2141392 PK04_098097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E20 compound treatment 304836.0 148000.0 2.55 358923.0 231000.0 3.63 312693.0 166344.011183049 2.66225494039513 5.1065 0.9867 2144457 PK04_098098 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E21 compound treatment 153846.0 -3410.0 -0.09 128960.0 702.0 0.02 146802.0 453.011183049006 0.0111224055137565 -0.0315 -0.3538 2141783 PK04_098099 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E22 compound treatment 430888.0 274000.0 3.76 188151.0 59900.0 1.42 312425.0 166076.011183049 2.65944178744921 4.5266 0.9393 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E23 compound treatment 479830.0 323000.0 4.11 286940.0 159000.0 2.91 562118.0 415769.011183049 4.40687724839225 6.5952 0.9859 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 E24 compound treatment 200715.0 43500.0 0.96 153972.0 25700.0 0.68 220107.0 73758.011183049 1.46280397718484 1.7906 0.9543 2141993 PK04_098102 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F01 mock treatment 139398.0 -17900.0 -0.47 105507.0 -22800.0 -0.72 124911.0 -21437.988816951 -0.567130968869655 -1.0164 -0.9849 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F02 mock treatment 134881.0 -22400.0 -0.6 97822.0 -30400.0 -1.0 129539.0 -16809.988816951 -0.437514460868674 -1.1746 -0.9447 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F03 compound treatment 175920.0 18700.0 0.44 121509.0 -6750.0 -0.2 145175.0 -1173.98881695099 -0.0289783904913127 0.1215 0.2506 2142917 PK04_098103 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F04 compound treatment 172923.0 15700.0 0.37 122922.0 -5340.0 -0.16 146903.0 554.011183049006 0.0135976771168312 0.1319 0.3255 2142953 PK04_098104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F05 compound treatment 204084.0 46800.0 1.02 139865.0 11600.0 0.32 159240.0 12891.011183049 0.304135507066924 0.9524 0.8544 2144897 PK04_098105 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F06 compound treatment 137949.0 -19300.0 -0.51 126701.0 -1560.0 -0.05 155612.0 9263.01118304901 0.221057229143655 -0.1942 -0.3471 2144329 PK04_098106 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F07 compound treatment 311044.0 154000.0 2.62 187895.0 59600.0 1.42 276846.0 130497.011183049 2.25645493157233 3.6355 0.9723 2144721 PK04_098107 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F08 compound treatment 157884.0 623.0 0.02 125323.0 -2930.0 -0.09 139707.0 -6641.98881695099 -0.166957957908928 -0.1372 -0.7276 2143969 PK04_098108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F09 mock treatment 153124.0 -4140.0 -0.1 110491.0 -17800.0 -0.55 136554.0 -9794.98881695099 -0.248851005067447 -0.523 -0.8505 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F10 mock treatment 153848.0 -3410.0 -0.09 122271.0 -5990.0 -0.18 136762.0 -9586.98881695099 -0.243394532302568 -0.2928 -0.9342 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F11 compound treatment 178715.0 21500.0 0.5 142185.0 13900.0 0.38 159591.0 13242.011183049 0.312073054293834 0.692 0.9813 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F12 compound treatment 651477.0 494000.0 5.02 236354.0 108000.0 2.24 662172.0 515823.011183049 4.82304637585984 6.9761 0.9541 2141515 PK04_098110 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F13 compound treatment 158111.0 850.0 0.02 127625.0 -633.0 -0.02 135401.0 -10947.988816951 -0.279238359805549 -0.1596 -0.5688 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F14 compound treatment 156617.0 -644.0 -0.02 117267.0 -11000.0 -0.33 136655.0 -9693.98881695099 -0.246200503441889 -0.3435 -0.8293 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F15 compound treatment 170119.0 12900.0 0.31 122032.0 -6230.0 -0.19 157025.0 10676.011183049 0.253639934014666 0.2178 0.4947 2144873 PK04_098113 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F16 compound treatment 179106.0 21800.0 0.51 101640.0 -26600.0 -0.86 149221.0 2872.01118304901 0.0699601099033538 -0.1603 -0.16 2141199 PK04_098114 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F17 mock treatment 157452.0 191.0 0.0 110802.0 -17500.0 -0.54 134455.0 -11893.988816951 -0.304349673403266 -0.486 -0.7816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F18 mock treatment 135675.0 -21600.0 -0.58 108904.0 -19400.0 -0.61 134261.0 -12087.988816951 -0.30951950191245 -0.8613 -0.9659 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F19 compound treatment 183941.0 26700.0 0.62 138438.0 10200.0 0.28 161797.0 15448.011183049 0.361563660218466 0.7285 0.9479 2142825 PK04_098115 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F20 compound treatment 159508.0 2250.0 0.06 122340.0 -5920.0 -0.18 148865.0 2516.01118304901 0.0613591321108409 -0.0338 -0.1743 2144217 PK04_098116 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F21 compound treatment 169263.0 12000.0 0.29 128526.0 268.0 0.01 152722.0 6373.01118304901 0.153497972351623 0.2599 0.7943 2144057 PK04_098117 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F22 compound treatment 159807.0 2550.0 0.06 129519.0 1260.0 0.04 146328.0 -20.9888169509941 -5.16122052658412E-4 0.0571 0.7847 2141689 PK04_098118 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F23 compound treatment 181599.0 24300.0 0.57 141215.0 13000.0 0.36 164720.0 18371.011183049 0.426105564354827 0.7794 0.9822 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 F24 compound treatment 141038.0 -16200.0 -0.43 161641.0 33400.0 0.86 302181.0 155832.011183049 2.54955675100013 1.7237 0.6326 2141464 PK04_098120 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G01 compound treatment 138788.0 -18500.0 -0.49 135057.0 6800.0 0.19 143008.0 -3340.98881695099 -0.0830609716610731 -0.2188 -0.4117 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G02 compound treatment 178347.0 21100.0 0.49 146584.0 18300.0 0.5 166336.0 19987.011183049 0.461292815682767 0.8391 0.9994 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G03 mock treatment 143778.0 -13500.0 -0.35 106320.0 -21900.0 -0.69 127903.0 -18445.988816951 -0.482851284513537 -0.8819 -0.9636 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G04 mock treatment 136147.0 -21100.0 -0.56 108682.0 -19600.0 -0.61 123836.0 -22512.988816951 -0.597852221459046 -1.0243 -0.9994 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G05 compound treatment 170962.0 13700.0 0.33 123294.0 -4960.0 -0.15 144628.0 -1720.98881695099 -0.042557051548216 0.0801 0.2213 2141531 PK04_098123 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G06 compound treatment 514252.0 357000.0 4.32 140063.0 11800.0 0.33 354615.0 208266.011183049 3.06755834158733 4.457 0.8391 2143985 PK04_098124 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G07 compound treatment 172261.0 15000.0 0.36 135279.0 7020.0 0.2 153264.0 6915.01118304901 0.1662633812329 0.4172 0.9446 2065843 PK04_098125 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G08 compound treatment 171869.0 14600.0 0.35 133949.0 5690.0 0.16 164370.0 18021.011183049 0.418438493624994 0.5364 0.9439 2144713 PK04_098126 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G09 compound treatment 185200.0 27900.0 0.64 137043.0 8790.0 0.25 169444.0 23095.011183049 0.528000004417508 0.8182 0.9434 2141779 PK04_098127 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G10 compound treatment 216552.0 59300.0 1.25 155034.0 26800.0 0.71 169205.0 22856.011183049 0.522914870487906 1.4336 0.9364 2142633 PK04_098128 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G11 compound treatment 154718.0 -2540.0 -0.06 128045.0 -213.0 -0.01 150959.0 4610.01118304901 0.111666565480973 0.024 0.1863 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G12 compound treatment 166445.0 9180.0 0.22 144166.0 15900.0 0.44 159765.0 13416.011183049 0.316001449876983 0.5627 0.9658 2142689 PK04_098130 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G13 compound treatment 141552.0 -15700.0 -0.41 114994.0 -13300.0 -0.41 137936.0 -8412.98881695099 -0.212741068078929 -0.5944 -0.9657 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G14 compound treatment 156466.0 -795.0 -0.02 122617.0 -5640.0 -0.17 143776.0 -2572.98881695099 -0.0638049413922734 -0.1449 -0.8044 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G15 compound treatment 190284.0 33000.0 0.75 143836.0 15600.0 0.43 169294.0 22945.011183049 0.524809356811487 0.9819 0.973 2141192 PK04_098133 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G16 compound treatment 171905.0 14600.0 0.35 132661.0 4400.0 0.13 148459.0 2110.01118304901 0.0515258300804466 0.3042 0.8109 2142129 PK04_098134 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G17 compound treatment 184236.0 27000.0 0.62 127640.0 -618.0 -0.02 144092.0 -2256.98881695099 -0.0559102985403635 0.3164 0.5065 2141728 PK04_098135 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G18 compound treatment 2491316.0 2330000.0 7.67 1644407.0 1520000.0 7.0 1644777.0 1498428.01118305 6.57812125592169 12.2652 0.998 2144641 PK04_098136 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G19 mock treatment 156244.0 -1020.0 -0.03 119788.0 -8470.0 -0.25 121097.0 -25251.988816951 -0.677206152316186 -0.5523 -0.7631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G20 mock treatment 150200.0 -7060.0 -0.18 121613.0 -6640.0 -0.2 146611.0 262.011183049006 0.00643696796341732 -0.2144 -0.8015 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G21 compound treatment 184962.0 27700.0 0.64 131933.0 3680.0 0.11 170317.0 23968.011183049 0.546512306095855 0.7442 0.8796 2141885 PK04_098137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G22 compound treatment 164969.0 7710.0 0.19 124848.0 -3410.0 -0.1 153890.0 7541.01118304901 0.180952226603464 0.1551 0.5549 2144357 PK04_098138 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G23 compound treatment 1723143.0 1570000.0 7.13 1005047.0 877000.0 6.19 1259793.0 1113444.01118305 6.15381058881084 11.2455 0.9976 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 G24 compound treatment 158752.0 1490.0 0.04 137479.0 9220.0 0.26 153772.0 7423.01118304901 0.178187893344227 0.2736 0.865 2142625 PK04_098140 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H01 compound treatment 159539.0 2280.0 0.06 145636.0 17400.0 0.47 121319.0 -25029.988816951 -0.670715900059101 -0.0812 -0.0986 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H02 compound treatment 166107.0 8850.0 0.21 130213.0 1960.0 0.06 152878.0 6529.01118304901 0.157176691156115 0.2473 0.9089 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H03 mock treatment 148334.0 -8930.0 -0.23 114161.0 -14100.0 -0.43 131531.0 -14817.988816951 -0.383007691339741 -0.6027 -0.9704 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H04 mock treatment 134841.0 -22400.0 -0.6 97305.0 -31000.0 -1.02 126285.0 -20063.988816951 -0.528205813222843 -1.2387 -0.9575 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H05 compound treatment 200810.0 43500.0 0.96 139247.0 11000.0 0.31 145815.0 -533.988816950994 -0.0131530982105574 0.7232 0.718 2143493 PK04_098143 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H06 compound treatment 172542.0 15300.0 0.36 136862.0 8600.0 0.24 127804.0 -18544.988816951 -0.485611528970806 0.0696 0.1065 2141857 PK04_098144 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H07 compound treatment 171108.0 13800.0 0.33 127605.0 -653.0 -0.02 150727.0 4378.01118304901 0.106126372326096 0.2416 0.6934 2143497 PK04_098145 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H08 compound treatment 187655.0 30400.0 0.69 223880.0 95600.0 2.05 145559.0 -789.988816950994 -0.0194752191736074 1.5733 0.7267 2141183 PK04_098146 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H09 compound treatment 235771.0 78500.0 1.58 157506.0 29200.0 0.77 173195.0 26846.011183049 0.606857556822892 1.7059 0.9173 2143289 PK04_098147 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H10 compound treatment 207415.0 50200.0 1.09 178501.0 50200.0 1.23 197459.0 51110.011183049 1.07727152919246 1.9583 0.9981 2142033 PK04_098148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H11 compound treatment 185358.0 28100.0 0.65 160835.0 32600.0 0.84 152429.0 6080.01118304901 0.146578632843307 0.9442 0.8807 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H12 compound treatment 168203.0 10900.0 0.26 154557.0 26300.0 0.7 161764.0 15415.011183049 0.360828314510427 0.7622 0.9221 2141965 PK04_098150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H13 compound treatment 147077.0 -10200.0 -0.26 136661.0 8400.0 0.24 101084.0 -45264.988816951 -1.30864374776832 -0.7704 -0.5684 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H14 compound treatment 139766.0 -17500.0 -0.46 112539.0 -15700.0 -0.48 139443.0 -6905.98881695099 -0.173748147345139 -0.6464 -0.9352 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H15 compound treatment 204359.0 47100.0 1.03 160921.0 32700.0 0.85 191359.0 45010.011183049 0.965062737597361 1.6386 0.9968 2143953 PK04_098153 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H16 compound treatment 177913.0 20700.0 0.48 128974.0 716.0 0.02 152144.0 5795.01118304901 0.139835726512372 0.3725 0.7379 2142849 PK04_098154 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H17 compound treatment 222679.0 65400.0 1.36 137757.0 9500.0 0.27 154137.0 7788.01118304901 0.186731850930792 1.0478 0.7484 2142197 PK04_098155 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H18 compound treatment 173070.0 15800.0 0.38 124652.0 -3610.0 -0.11 138623.0 -7725.98881695099 -0.194916053467 0.0434 0.0994 2141678 PK04_098156 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H19 mock treatment 155225.0 -2040.0 -0.05 116438.0 -11800.0 -0.36 124290.0 -22058.988816951 -0.584849076157924 -0.5744 -0.8347 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H20 mock treatment 167899.0 10600.0 0.26 121741.0 -6520.0 -0.19 137030.0 -9318.98881695099 -0.236375445501841 -0.1 -0.2504 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H21 compound treatment 196573.0 39300.0 0.88 143055.0 14800.0 0.41 153908.0 7559.01118304901 0.181373721561811 0.8454 0.8603 2142657 PK04_098157 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H22 compound treatment 174720.0 17500.0 0.41 140566.0 12300.0 0.34 159476.0 13127.011183049 0.309474353548009 0.6146 0.9926 2141194 PK04_098158 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H23 compound treatment 193653.0 36400.0 0.82 152249.0 24000.0 0.64 162226.0 15877.011183049 0.371109467954105 1.0552 0.9575 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 H24 compound treatment 167655.0 10400.0 0.25 141402.0 13100.0 0.36 162562.0 16213.011183049 0.378568200626845 0.5736 0.9856 2141813 PK04_098160 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I01 compound treatment 129622.0 -27600.0 -0.75 105636.0 -22600.0 -0.72 129274.0 -17074.988816951 -0.444822885809167 -1.106 -0.9775 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I02 compound treatment 128992.0 -28300.0 -0.77 121667.0 -6590.0 -0.2 122980.0 -23368.988816951 -0.622484440348348 -0.9183 -0.9084 2144813 PK04_098162 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I03 compound treatment 420530.0 263000.0 3.68 219965.0 91700.0 1.99 393128.0 246779.011183049 3.3879044904733 5.227 0.9714 2141107 PK04_098163 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I04 compound treatment 155585.0 -1680.0 -0.04 133666.0 5410.0 0.15 142036.0 -4312.98881695099 -0.10757316427724 0.0025 0.0128 2142597 PK04_098164 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I05 mock treatment 141454.0 -15800.0 -0.41 108760.0 -19500.0 -0.61 123368.0 -22980.988816951 -0.611300637988143 -0.9447 -0.9859 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I06 mock treatment 135506.0 -21800.0 -0.58 110332.0 -17900.0 -0.56 127491.0 -18857.988816951 -0.494351037868025 -0.9431 -0.9977 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I07 compound treatment 139680.0 -17600.0 -0.46 109942.0 -18300.0 -0.57 135572.0 -10776.988816951 -0.274716533551121 -0.7558 -0.9628 2141144 PK04_098165 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I08 compound treatment 233123.0 75900.0 1.54 193362.0 65100.0 1.52 193568.0 47219.011183049 1.00613883663191 2.3481 0.9838 2142693 PK04_098166 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I09 compound treatment 150851.0 -6410.0 -0.16 118327.0 -9930.0 -0.3 138772.0 -7576.98881695099 -0.191060982035713 -0.3773 -0.9655 2141896 PK04_098167 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I10 compound treatment 222641.0 65400.0 1.36 157726.0 29500.0 0.77 225739.0 79390.011183049 1.5517666402244 2.1267 0.9652 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I11 compound treatment 4671102.0 4510000.0 8.36 1902225.0 1770000.0 7.19 4646819.0 4500470.01118305 7.72498339964782 13.4401 0.9981 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I12 compound treatment 185881.0 28600.0 0.66 153856.0 25600.0 0.68 194361.0 48012.011183049 1.02076111756379 1.3601 0.9782 2142049 PK04_098170 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I13 compound treatment 127310.0 -30000.0 -0.82 109227.0 -19000.0 -0.59 123959.0 -22389.988816951 -0.59432517291006 -1.1615 -0.9874 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I14 compound treatment 141259.0 -16000.0 -0.42 127253.0 -1000.0 -0.03 132227.0 -14121.988816951 -0.364140395266962 -0.4694 -0.8437 2143477 PK04_098172 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I15 compound treatment 160489.0 3230.0 0.08 158130.0 29900.0 0.78 151523.0 5174.01118304901 0.125100455618576 0.5687 0.7161 2141373 PK04_098173 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I16 compound treatment 150641.0 -6620.0 -0.17 133933.0 5680.0 0.16 139589.0 -6759.98881695099 -0.169991476277793 -0.1023 -0.3545 2144645 PK04_098174 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I17 compound treatment 136474.0 -20800.0 -0.55 117343.0 -10900.0 -0.33 135915.0 -10433.988816951 -0.265662343364947 -0.6638 -0.9519 2141116 PK04_098175 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I18 compound treatment 147171.0 -10100.0 -0.26 130823.0 2570.0 0.07 141321.0 -5027.98881695099 -0.125705872636209 -0.1799 -0.6042 2142097 PK04_098176 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I19 compound treatment 143502.0 -13800.0 -0.36 118992.0 -9270.0 -0.28 139447.0 -6901.98881695099 -0.173645175662647 -0.468 -0.963 2141442 PK04_098177 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I20 compound treatment 229285.0 72000.0 1.47 144772.0 16500.0 0.45 207024.0 60675.011183049 1.24580634849142 1.8315 0.9237 2142005 PK04_098178 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I21 mock treatment 144644.0 -12600.0 -0.33 117429.0 -10800.0 -0.33 135029.0 -11319.988816951 -0.289093596622456 -0.545 -0.9984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I22 mock treatment 147466.0 -9790.0 -0.25 122868.0 -5390.0 -0.16 144354.0 -1994.98881695099 -0.0493772424141372 -0.2661 -0.8804 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I23 compound treatment 904449.0 747000.0 5.86 401486.0 273000.0 3.97 1018683.0 872334.011183049 5.76533647558197 9.0057 0.9864 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 I24 compound treatment 169804.0 12500.0 0.3 144700.0 16400.0 0.45 171713.0 25364.011183049 0.575913445120152 0.7661 0.9693 2144905 PK04_098180 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J01 compound treatment 152418.0 -4840.0 -0.12 128405.0 147.0 0.0 133673.0 -12675.988816951 -0.325231035119967 -0.2561 -0.7367 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J02 compound treatment 133604.0 -23700.0 -0.64 103781.0 -24500.0 -0.78 131135.0 -15213.988816951 -0.393783262302739 -1.0464 -0.9666 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J03 compound treatment 160281.0 3020.0 0.07 110610.0 -17600.0 -0.55 148978.0 2629.01118304901 0.0640913726981767 -0.2366 -0.4246 2142925 PK04_098183 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J04 compound treatment 153576.0 -3680.0 -0.09 118300.0 -9960.0 -0.3 150846.0 4497.01118304901 0.108969145358151 -0.1641 -0.4933 2141810 PK04_098184 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J05 mock treatment 161169.0 3910.0 0.1 106068.0 -22200.0 -0.7 129337.0 -17011.988816951 -0.443084182821258 -0.6059 -0.7245 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J06 mock treatment 125839.0 -31400.0 -0.87 105791.0 -22500.0 -0.71 134421.0 -11927.988816951 -0.305255228416455 -1.0882 -0.9356 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J07 compound treatment 184168.0 26900.0 0.62 147085.0 18800.0 0.51 162446.0 16097.011183049 0.375994916032801 0.87 0.9808 2143253 PK04_098185 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J08 compound treatment 173867.0 16600.0 0.39 125375.0 -2880.0 -0.08 160957.0 14608.011183049 0.342798766445478 0.3767 0.7118 2141219 PK04_098186 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J09 compound treatment 164013.0 6750.0 0.17 127901.0 -357.0 -0.01 148160.0 1811.01118304901 0.0442674316991065 0.1149 0.671 2142945 PK04_098187 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J10 compound treatment 171556.0 14300.0 0.34 132104.0 3850.0 0.11 149167.0 2818.01118304901 0.0686567462132768 0.3005 0.8221 2141450 PK04_098188 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J11 compound treatment 171378.0 14100.0 0.34 139614.0 11400.0 0.32 151828.0 5479.01118304901 0.132344937644902 0.4539 0.9434 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J12 compound treatment 134658.0 -22600.0 -0.61 395451.0 267000.0 3.93 226926.0 80577.011183049 1.57019251586374 2.8254 0.661 2141139 PK04_098190 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J13 compound treatment 187319.0 30100.0 0.69 133382.0 5120.0 0.15 168211.0 21862.011183049 0.501686685231851 0.7705 0.8928 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J14 compound treatment 164290.0 7030.0 0.17 120131.0 -8130.0 -0.24 149256.0 2907.01118304901 0.070804638684102 -5.0E-4 -0.0016 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J15 compound treatment 171257.0 14000.0 0.33 119071.0 -9190.0 -0.28 144456.0 -1892.98881695099 -0.0468368969083009 0.0068 0.0157 2142837 PK04_098193 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J16 compound treatment 167261.0 10000.0 0.24 94999.0 -33300.0 -1.1 142868.0 -3480.98881695099 -0.0865817737626405 -0.5473 -0.4831 2141784 PK04_098194 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J17 compound treatment 169375.0 12100.0 0.29 116606.0 -11700.0 -0.35 148243.0 1894.01118304901 0.0462837223225837 -0.0092 -0.02 2144425 PK04_098195 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J18 compound treatment 155027.0 -2230.0 -0.06 134603.0 6350.0 0.18 158330.0 11981.011183049 0.283475191125596 0.2351 0.6908 2141332 PK04_098196 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J19 compound treatment 168819.0 11600.0 0.28 138181.0 9920.0 0.28 156512.0 10163.011183049 0.241844203834713 0.4608 0.9979 2143957 PK04_098197 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J20 compound treatment 1297736.0 1140000.0 6.63 514111.0 386000.0 4.67 1014048.0 867699.011183049 5.75647032249765 9.8488 0.9903 2141933 PK04_098198 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J21 mock treatment 160175.0 2910.0 0.07 115731.0 -12500.0 -0.38 146599.0 250.011183049006 0.00614239911471446 -0.1751 -0.451 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J22 mock treatment 158719.0 1460.0 0.04 126278.0 -1980.0 -0.06 142518.0 -3830.98881695099 -0.0953981261107369 -0.0676 -0.5761 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J23 compound treatment 181844.0 24600.0 0.57 148059.0 19800.0 0.54 170934.0 24585.011183049 0.559537380850902 0.9614 0.9996 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 J24 compound treatment 5365014.0 5210000.0 8.48 1085930.0 958000.0 6.34 4605985.0 4459636.01118305 7.71773805093814 13.0123 0.9931 2141196 PK04_098200 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K01 compound treatment 148110.0 -9150.0 -0.23 96047.0 -32200.0 -1.06 142208.0 -4140.98881695099 -0.103224058975947 -0.8094 -0.7396 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K02 compound treatment 160648.0 3390.0 0.08 131765.0 3510.0 0.1 154844.0 8495.01118304901 0.203224945703212 0.2236 0.9255 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K03 compound treatment 146890.0 -10400.0 -0.27 114682.0 -13600.0 -0.42 136350.0 -9998.98881695099 -0.254210053862641 -0.5407 -0.9737 2141439 PK04_098203 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K04 compound treatment 162720.0 5460.0 0.13 132442.0 4180.0 0.12 143669.0 -2679.98881695099 -0.0664818728925492 0.108 0.564 2143329 PK04_098204 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K05 compound treatment 183092.0 25800.0 0.6 128356.0 98.3 0.0 139405.0 -6943.98881695099 -0.17472651662798 0.2457 0.3947 2141725 PK04_098205 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K06 compound treatment 397279.0 240000.0 3.49 214585.0 86300.0 1.9 311755.0 165406.011183049 2.65239543802981 4.6406 0.9719 2142973 PK04_098206 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K07 mock treatment 153893.0 -3370.0 -0.08 116306.0 -12000.0 -0.36 135397.0 -10951.988816951 -0.279344196788839 -0.42 -0.9012 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K08 mock treatment 139669.0 -17600.0 -0.46 109741.0 -18500.0 -0.58 137007.0 -9341.98881695099 -0.23697732844761 -0.738 -0.949 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K09 compound treatment 180507.0 23200.0 0.54 135799.0 7540.0 0.21 161952.0 15603.011183049 0.365015542697672 0.6463 0.9409 2141136 PK04_098207 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K10 compound treatment 155911.0 -1350.0 -0.03 113601.0 -14700.0 -0.45 136702.0 -9646.98881695099 -0.244967722550502 -0.4209 -0.8194 2143005 PK04_098208 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K11 compound treatment 439116.0 282000.0 3.82 287206.0 159000.0 2.91 491334.0 344985.011183049 4.04082151389939 6.2204 0.9909 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K12 compound treatment 163866.0 6610.0 0.16 139291.0 11000.0 0.31 159087.0 12738.011183049 0.300670088032058 0.4444 0.9673 2144741 PK04_098210 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K13 compound treatment 129892.0 -27400.0 -0.75 116799.0 -11500.0 -0.35 129639.0 -16709.988816951 -0.43476008395219 -0.8819 -0.9482 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K14 compound treatment 147207.0 -10100.0 -0.26 132107.0 3850.0 0.11 137711.0 -8637.98881695099 -0.218596989867337 -0.212 -0.5952 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K15 mock treatment 142300.0 -15000.0 -0.39 112687.0 -15600.0 -0.48 123343.0 -23005.988816951 -0.612020305956598 -0.8562 -0.9836 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K16 mock treatment 143605.0 -13700.0 -0.36 113964.0 -14300.0 -0.44 123206.0 -23142.988816951 -0.61596637811551 -0.814 -0.9743 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K17 compound treatment 176244.0 19000.0 0.45 120313.0 -7940.0 -0.24 142590.0 -3758.98881695099 -0.0935827995902167 0.0672 0.1304 2141530 PK04_098213 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K18 compound treatment 293800.0 137000.0 2.41 163232.0 35000.0 0.9 233156.0 86807.011183049 1.6651145951746 2.8734 0.937 2143169 PK04_098214 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K19 compound treatment 163078.0 5820.0 0.14 131486.0 3230.0 0.09 144485.0 -1863.98881695099 -0.0461149542926079 0.1091 0.6196 2141707 PK04_098215 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K20 compound treatment 165044.0 7780.0 0.19 126073.0 -2180.0 -0.06 148749.0 2400.01118304901 0.0585522661299125 0.1064 0.5102 2143073 PK04_098216 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K21 compound treatment 155731.0 -1530.0 -0.04 118033.0 -10200.0 -0.31 135481.0 -10867.988816951 -0.277122227726151 -0.3603 -0.865 2141428 PK04_098217 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K22 compound treatment 158237.0 976.0 0.02 121644.0 -6610.0 -0.2 141739.0 -4609.98881695099 -0.115094707187706 -0.1661 -0.7242 2142725 PK04_098218 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K23 mock treatment 177365.0 20100.0 0.47 134057.0 5800.0 0.16 168369.0 22020.011183049 0.505069541867391 0.6595 0.9276 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 K24 mock treatment 154886.0 -2370.0 -0.06 128124.0 -134.0 0.0 148865.0 2516.01118304901 0.0613591321108409 -0.0013 -0.0147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L01 compound treatment 154635.0 -2630.0 -0.07 147550.0 19300.0 0.52 94605.0 -51743.988816951 -1.5349298966368 -0.6227 -0.3838 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L02 compound treatment 146081.0 -11200.0 -0.29 118560.0 -9700.0 -0.29 135270.0 -11078.988816951 -0.282706026368579 -0.4986 -0.9999 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L03 compound treatment 201633.0 44400.0 0.98 154297.0 26000.0 0.69 168790.0 22441.011183049 0.514067543026656 1.2577 0.9674 2142733 PK04_098221 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L04 compound treatment 178109.0 20800.0 0.49 107629.0 -20600.0 -0.65 139983.0 -6365.98881695099 -0.159872000471843 -0.1847 -0.223 2141934 PK04_098222 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L05 compound treatment 328664.0 171000.0 2.82 179620.0 51400.0 1.25 230804.0 84455.011183049 1.62962685731106 3.2933 0.9432 2143873 PK04_098223 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L06 compound treatment 157783.0 522.0 0.01 125863.0 -2390.0 -0.07 133793.0 -12555.988816951 -0.322019438779488 -0.2189 -0.6637 2141797 PK04_098224 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L07 mock treatment 151417.0 -5840.0 -0.15 108327.0 -19900.0 -0.63 123349.0 -22999.988816951 -0.611847573879143 -0.7999 -0.9015 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L08 mock treatment 176439.0 19200.0 0.45 124509.0 -3750.0 -0.11 131792.0 -14556.988816951 -0.375921787035089 -0.0198 -0.0331 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L09 compound treatment 185918.0 28700.0 0.66 134583.0 6330.0 0.18 149223.0 2874.01118304901 0.0700083738592747 0.5236 0.7642 2142957 PK04_098225 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L10 compound treatment 184399.0 27100.0 0.63 136674.0 8420.0 0.24 133326.0 -13022.988816951 -0.334532843216058 0.3046 0.4074 3413983 PK04_098226 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L11 compound treatment 184042.0 26800.0 0.62 154263.0 26000.0 0.69 164326.0 17977.011183049 0.417473465163755 0.9949 0.9807 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L12 compound treatment 167170.0 9910.0 0.24 142193.0 13900.0 0.38 154134.0 7785.01118304901 0.1866617076767 0.4683 0.9554 3413985 PK04_098228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L13 compound treatment 158749.0 1490.0 0.04 147757.0 19500.0 0.53 88265.0 -58083.988816951 -1.76819943991229 -0.6949 -0.3765 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L14 compound treatment 148187.0 -9070.0 -0.23 113380.0 -14900.0 -0.46 140312.0 -6036.98881695099 -0.1514424789353 -0.4859 -0.9081 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L15 mock treatment 175175.0 17900.0 0.42 122596.0 -5660.0 -0.17 137532.0 -8816.98881695099 -0.223262081293763 0.0188 0.037 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L16 mock treatment 147547.0 -9710.0 -0.25 106746.0 -21500.0 -0.68 119115.0 -27233.988816951 -0.735616204483972 -0.961 -0.9313 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L17 compound treatment 269586.0 112000.0 2.09 128985.0 727.0 0.02 188866.0 42517.011183049 0.918087919073661 1.7504 0.7659 2143089 PK04_098231 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L18 compound treatment 174031.0 16800.0 0.4 119369.0 -8890.0 -0.27 136079.0 -10269.988816951 -0.261340709620688 -0.0752 -0.1378 3413990 PK04_098232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L19 compound treatment 167605.0 10300.0 0.25 127523.0 -735.0 -0.02 135438.0 -10910.988816951 -0.278259504890144 -0.0286 -0.0763 2144137 PK04_098233 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L20 compound treatment 169310.0 12000.0 0.29 120743.0 -7510.0 -0.22 124161.0 -22187.988816951 -0.588539511588884 -0.302 -0.4355 3413992 PK04_098234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L21 compound treatment 212064.0 54800.0 1.17 153137.0 24900.0 0.66 159613.0 13264.011183049 0.312569984065164 1.2387 0.8967 2143369 PK04_098235 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L22 compound treatment 171660.0 14400.0 0.34 135477.0 7220.0 0.2 149496.0 3147.01118304901 0.0765905294954725 0.3607 0.8855 3413998 PK04_098236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5cccc(Br)c5)C/C=C/C[C@@H](Cc6cccc(Br)c6)C(=O)O[C@@H]14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L23 mock treatment 189464.0 32200.0 0.73 146595.0 18300.0 0.5 160858.0 14509.011183049 0.340580725007922 0.9066 0.956 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 L24 mock treatment 166740.0 9480.0 0.23 153127.0 24900.0 0.66 153432.0 7083.01118304901 0.170211206264802 0.6123 0.8507 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M01 compound treatment 130938.0 -26300.0 -0.71 113066.0 -15200.0 -0.47 121857.0 -24491.988816951 -0.655030396075262 -1.0605 -0.9856 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M02 compound treatment 127857.0 -29400.0 -0.81 108455.0 -19800.0 -0.62 115947.0 -30401.988816951 -0.830752787973066 -1.3035 -0.9924 2144277 PK04_098238 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M03 compound treatment 462102.0 305000.0 3.99 282514.0 154000.0 2.86 326682.0 180333.011183049 2.80495262135738 5.5707 0.9859 2143353 PK04_098239 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M04 compound treatment 200092.0 42800.0 0.95 147503.0 19200.0 0.52 136670.0 -9678.98881695099 -0.245807019907277 0.7048 0.6366 2142753 PK04_098240 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M05 compound treatment 221626.0 64400.0 1.34 170810.0 42600.0 1.07 204520.0 58171.011183049 1.20252829177846 2.0855 0.9956 2142713 PK04_098241 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M06 compound treatment 138768.0 -18500.0 -0.49 124946.0 -3310.0 -0.1 134784.0 -11564.988816951 -0.295597996341867 -0.5091 -0.8785 2143893 PK04_098242 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M07 compound treatment 143125.0 -14100.0 -0.37 119562.0 -8700.0 -0.26 137469.0 -8879.98881695099 -0.224905332328798 -0.4932 -0.9778 2143173 PK04_098243 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M08 compound treatment 262831.0 106000.0 2.0 156817.0 28600.0 0.75 218060.0 71711.011183049 1.42982569067908 2.411 0.9389 2143913 PK04_098244 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M09 mock treatment 142743.0 -14500.0 -0.38 123516.0 -4740.0 -0.14 137147.0 -9201.98881695099 -0.233315148535505 -0.4344 -0.9311 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M10 mock treatment 154210.0 -3050.0 -0.08 123135.0 -5120.0 -0.15 141850.0 -4498.98881695099 -0.112281881651161 -0.1967 -0.9657 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M11 compound treatment 294496.0 137000.0 2.42 202075.0 73800.0 1.68 297557.0 151208.011183049 2.49840254453742 3.8123 0.9863 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M12 compound treatment 177587.0 20300.0 0.48 138631.0 10400.0 0.29 167531.0 21182.011183049 0.487090441700118 0.7242 0.9772 2144453 PK04_098246 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M13 mock treatment 132243.0 -25000.0 -0.68 117122.0 -11100.0 -0.34 124557.0 -21791.988816951 -0.577221525288728 -0.9182 -0.9659 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M14 mock treatment 115132.0 -42100.0 -1.21 92797.0 -35500.0 -1.19 111770.0 -34578.988816951 -0.959649795807469 -1.9367 -0.995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M15 compound treatment 259296.0 102000.0 1.95 211795.0 83500.0 1.85 206046.0 59697.011183049 1.22897240904264 2.9021 0.9825 2142065 PK04_098247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M16 compound treatment 168173.0 10900.0 0.26 132268.0 4010.0 0.11 139329.0 -7019.98881695099 -0.176684006271455 0.1163 0.3448 2143293 PK04_098248 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M17 compound treatment 194346.0 37100.0 0.83 142986.0 14700.0 0.41 168187.0 21838.011183049 0.501172549692274 1.0033 0.9538 2142857 PK04_098249 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M18 compound treatment 137140.0 -20100.0 -0.53 129335.0 1080.0 0.03 140555.0 -5793.98881695099 -0.145228356170048 -0.3746 -0.675 2142613 PK04_098250 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M19 compound treatment 153295.0 -3970.0 -0.1 136258.0 8000.0 0.23 151408.0 5059.01118304901 0.122365236027349 0.143 0.5193 2142697 PK04_098251 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M20 compound treatment 201539.0 44300.0 0.97 149621.0 21400.0 0.57 164933.0 18584.011183049 0.430763459780046 1.1424 0.9444 2144821 PK04_098252 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M21 compound treatment 143180.0 -14100.0 -0.37 113939.0 -14300.0 -0.44 132142.0 -14206.988816951 -0.366439717021708 -0.677 -0.9962 2142965 PK04_098253 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M22 compound treatment 173866.0 16600.0 0.39 143161.0 14900.0 0.41 164960.0 18611.011183049 0.431353462258121 0.7132 0.9993 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M23 compound treatment 304636.0 147000.0 2.55 197141.0 68900.0 1.59 328044.0 181695.011183049 2.81842559906962 4.0172 0.9753 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 M24 compound treatment 171880.0 14600.0 0.35 138579.0 10300.0 0.29 170132.0 23783.011183049 0.542597449938624 0.6814 0.9641 2144937 PK04_098256 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N01 compound treatment 165204.0 7940.0 0.19 130264.0 2010.0 0.06 150999.0 4650.01118304901 0.112620933376939 0.2101 0.9087 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N02 compound treatment 152304.0 -4960.0 -0.13 115857.0 -12400.0 -0.38 142579.0 -3769.98881695099 -0.0938600848708147 -0.3446 -0.8431 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N03 compound treatment 168308.0 11000.0 0.27 120939.0 -7320.0 -0.22 147271.0 922.011183049006 0.0226026608553073 0.0409 0.1183 2143297 PK04_098259 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N04 compound treatment 173246.0 16000.0 0.38 125373.0 -2880.0 -0.08 145408.0 -940.988816950994 -0.0232092775680868 0.1572 0.403 3414005 PK04_098260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N05 compound treatment 176320.0 19100.0 0.45 126407.0 -1850.0 -0.05 148621.0 2272.01118304901 0.0554525767783563 0.2602 0.5707 2142017 PK04_098261 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N06 compound treatment 145035.0 -12200.0 -0.32 131153.0 2900.0 0.08 152245.0 5896.01118304901 0.142226729270087 -0.0528 -0.1478 3188747 PK04_098262 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)CCc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N07 compound treatment 159429.0 2170.0 0.05 134038.0 5780.0 0.16 143534.0 -2814.98881695099 -0.0698620185727896 0.0855 0.4587 2143017 PK04_098263 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N08 compound treatment 194529.0 37300.0 0.84 142818.0 14600.0 0.4 183173.0 36824.011183049 0.808283912307772 1.1802 0.96 3188748 PK04_098264 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N09 mock treatment 150273.0 -6990.0 -0.18 112517.0 -15700.0 -0.49 128973.0 -17375.988816951 -0.453140619882978 -0.6448 -0.9377 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N10 mock treatment 157765.0 504.0 0.01 121178.0 -7080.0 -0.21 143453.0 -2895.98881695099 -0.0718915582307058 -0.1561 -0.699 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N11 compound treatment 173119.0 15900.0 0.38 153432.0 25200.0 0.67 163835.0 17486.011183049 0.406686874282145 0.8383 0.9654 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N12 compound treatment 340811.0 184000.0 2.95 224174.0 95900.0 2.06 611863.0 465514.011183049 4.62634804716589 5.5623 0.9491 3069249 PK04_098266 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3c(OC)cccc3OC)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N13 mock treatment 146416.0 -10800.0 -0.28 104834.0 -23400.0 -0.75 122804.0 -23544.988816951 -0.62756778449709 -0.9543 -0.9412 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N14 mock treatment 142652.0 -14600.0 -0.38 101804.0 -26500.0 -0.85 125913.0 -20435.988816951 -0.538707030536398 -1.0235 -0.9492 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N15 compound treatment 175147.0 17900.0 0.42 122369.0 -5890.0 -0.17 151164.0 4815.01118304901 0.116555100054856 0.2107 0.446 2143165 PK04_098267 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N16 compound treatment 169066.0 11800.0 0.28 117344.0 -10900.0 -0.33 141001.0 -5347.98881695099 -0.133849308741412 -0.1039 -0.2278 3188751 PK04_098268 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N17 compound treatment 176531.0 19300.0 0.45 119553.0 -8700.0 -0.26 147593.0 1244.01118304901 0.0304642689986113 0.1289 0.2457 2144365 PK04_098269 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N18 compound treatment 162342.0 5080.0 0.12 132477.0 4220.0 0.12 160395.0 14046.011183049 0.330189283012665 0.3323 0.8909 3188752 PK04_098270 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3cccc(F)c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N19 compound treatment 178905.0 21600.0 0.51 136575.0 8320.0 0.23 160032.0 13683.011183049 0.322021203882707 0.6135 0.9523 2142105 PK04_098271 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N20 compound treatment 170110.0 12800.0 0.31 132859.0 4600.0 0.13 166421.0 20072.011183049 0.463134013138226 0.5213 0.9118 3068687 PK04_098272 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N21 compound treatment 164779.0 7520.0 0.18 126589.0 -1670.0 -0.05 144926.0 -1422.98881695099 -0.0351534626950865 0.0574 0.2976 2144245 PK04_098273 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N22 compound treatment 168140.0 10900.0 0.26 124267.0 -3990.0 -0.12 155196.0 8847.01118304901 0.21140887483235 0.2058 0.5764 3068689 PK04_098274 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N23 compound treatment 173003.0 15700.0 0.37 143965.0 15700.0 0.43 158369.0 12020.011183049 0.284363055161369 0.6291 0.9865 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 N24 compound treatment 1091759.0 934000.0 6.28 298314.0 170000.0 3.04 993370.0 847021.011183049 5.71613137668957 8.6798 0.9624 3188876 PK04_098276 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O01 compound treatment 124254.0 -33000.0 -0.92 98489.0 -29800.0 -0.97 127666.0 -18682.988816951 -0.489462355143316 -1.3732 -0.9649 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O02 compound treatment 157661.0 400.0 0.01 128828.0 570.0 0.02 145258.0 -1090.98881695099 -0.0269222836324886 -2.0E-4 -0.0075 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O03 compound treatment 141351.0 -15900.0 -0.42 127628.0 -630.0 -0.02 149318.0 2969.01118304901 0.0723001902914873 -0.2097 -0.4948 2144345 PK04_098279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O04 compound treatment 186069.0 28800.0 0.66 136574.0 8320.0 0.23 165947.0 19598.011183049 0.452854413067441 0.7781 0.9324 2142673 PK04_098280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O05 compound treatment 179114.0 21900.0 0.51 131313.0 3060.0 0.09 150209.0 3860.01118304901 0.0937264620690077 0.3998 0.7587 2143977 PK04_098281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O06 compound treatment 164119.0 6860.0 0.17 152347.0 24100.0 0.64 169473.0 23124.011183049 0.528616529206204 0.7723 0.9108 2142077 PK04_098282 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O07 compound treatment 156356.0 -905.0 -0.02 127455.0 -803.0 -0.02 141870.0 -4478.98881695099 -0.111775287662388 -0.0911 -0.7825 2141985 PK04_098283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O08 compound treatment 166617.0 9360.0 0.23 131130.0 2870.0 0.08 150371.0 4022.01118304901 0.0976088879685557 0.235 0.9023 2143485 PK04_098284 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O09 compound treatment 188177.0 30900.0 0.7 146931.0 18700.0 0.51 157938.0 11589.011183049 0.27453892199153 0.858 0.9424 2144665 PK04_098285 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O10 compound treatment 174597.0 17300.0 0.41 127667.0 -591.0 -0.02 159764.0 13415.011183049 0.315978885098183 0.4096 0.7901 2143273 PK04_098286 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O11 mock treatment 172665.0 15400.0 0.37 134102.0 5840.0 0.17 153216.0 6867.01118304901 0.165134651894242 0.4031 0.9259 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O12 mock treatment 155844.0 -1420.0 -0.04 119930.0 -8330.0 -0.25 146102.0 -246.988816950994 -0.00607804367391559 -0.168 -0.6666 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O13 compound treatment 129512.0 -27700.0 -0.76 96762.0 -31500.0 -1.04 127713.0 -18635.988816951 -0.488150421461584 -1.3173 -0.9592 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O14 compound treatment 142158.0 -15100.0 -0.39 125675.0 -2580.0 -0.08 136218.0 -10130.988816951 -0.257681643392941 -0.4205 -0.8804 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O15 compound treatment 157587.0 326.0 0.01 132511.0 4250.0 0.12 143455.0 -2893.98881695099 -0.0718414330159542 0.0334 0.236 2144317 PK04_098289 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O16 compound treatment 162217.0 4960.0 0.12 112841.0 -15400.0 -0.47 138762.0 -7586.98881695099 -0.19131959030534 -0.3144 -0.5973 2143905 PK04_098290 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O17 compound treatment 158774.0 1510.0 0.04 115922.0 -12300.0 -0.38 135255.0 -11093.988816951 -0.283103285682818 -0.3585 -0.76 2143917 PK04_098291 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O18 compound treatment 181298.0 24000.0 0.56 138491.0 10200.0 0.29 140866.0 -5482.98881695099 -0.13729005324433 0.4085 0.6357 2144253 PK04_098292 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O19 compound treatment 166739.0 9480.0 0.23 124864.0 -3390.0 -0.1 148230.0 1881.01118304901 0.0459679897730012 0.1016 0.3989 2144105 PK04_098293 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O20 compound treatment 156800.0 -461.0 -0.01 122154.0 -6100.0 -0.18 138425.0 -7923.98881695099 -0.200044905696163 -0.2268 -0.8394 2144293 PK04_098294 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O21 compound treatment 167036.0 9780.0 0.24 118655.0 -9600.0 -0.29 119037.0 -27311.988816951 -0.737932157795652 -0.4563 -0.5516 2142997 PK04_098295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O22 compound treatment 165690.0 8430.0 0.2 129138.0 880.0 0.03 155466.0 9117.01118304901 0.21767392908464 0.2587 0.8622 2144737 PK04_098296 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O23 compound treatment 182056.0 24800.0 0.58 136803.0 8550.0 0.24 152652.0 6303.01118304901 0.151846069459929 0.5585 0.8705 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 O24 compound treatment 158258.0 997.0 0.02 135319.0 7060.0 0.2 155897.0 9548.01118304901 0.227652596798067 0.261 0.8592 2142677 PK04_098298 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P01 compound treatment 152088.0 -5170.0 -0.13 157091.0 28800.0 0.76 96148.0 -50200.988816951 -1.47996663621251 -0.4939 -0.2963 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P02 compound treatment 147953.0 -9310.0 -0.24 121764.0 -6490.0 -0.19 134062.0 -12286.988816951 -0.314829733472909 -0.4313 -0.9803 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P03 compound treatment 474704.0 317000.0 4.07 225534.0 97300.0 2.08 430851.0 284502.011183049 3.663006027215 5.6653 0.9671 2142593 PK04_098301 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P04 compound treatment 154527.0 -2730.0 -0.07 125027.0 -3230.0 -0.09 114827.0 -31521.988816951 -0.864922070297079 -0.5939 -0.6804 3000699 PK04_098302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P05 compound treatment 501917.0 345000.0 4.25 232152.0 104000.0 2.18 478412.0 332063.011183049 3.965785319489 6.0008 0.9668 2144921 PK04_098303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P06 compound treatment 185577.0 28300.0 0.65 130317.0 2060.0 0.06 150109.0 3760.01118304901 0.0913278717376524 0.4624 0.7013 3000700 PK04_098304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P07 compound treatment 163097.0 5840.0 0.14 127934.0 -324.0 -0.01 131171.0 -15177.988816951 -0.392802439588056 -0.1496 -0.3579 2143937 PK04_098305 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P08 compound treatment 172510.0 15200.0 0.36 129673.0 1420.0 0.04 145261.0 -1087.98881695099 -0.0268479875641636 0.2179 0.5943 3000701 PK04_098306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P09 compound treatment 206041.0 48800.0 1.06 157516.0 29300.0 0.77 166459.0 20110.011183049 0.463956827531369 1.3219 0.9528 2144785 PK04_098307 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P10 compound treatment 181691.0 24400.0 0.57 140230.0 12000.0 0.33 147711.0 1362.01118304901 0.0333410938717312 0.5388 0.8183 3089322 PK04_098308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P11 mock treatment 166930.0 9670.0 0.23 146851.0 18600.0 0.5 148852.0 2503.01118304901 0.061044674839462 0.4619 0.8252 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P12 mock treatment 162944.0 5680.0 0.14 140000.0 11700.0 0.33 145178.0 -1170.98881695099 -0.028904053791702 0.2523 0.7083 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P13 compound treatment 149143.0 -8120.0 -0.21 138971.0 10700.0 0.3 99695.0 -46653.988816951 -1.35617541276648 -0.7302 -0.5201 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P14 compound treatment 149748.0 -7510.0 -0.19 120968.0 -7290.0 -0.22 140020.0 -6328.98881695099 -0.158923069966105 -0.3281 -0.9921 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P15 compound treatment 182580.0 25300.0 0.59 139435.0 11200.0 0.31 154363.0 8014.01118304901 0.192012120925689 0.6292 0.9104 2144225 PK04_098311 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P16 compound treatment 160413.0 3150.0 0.08 109770.0 -18500.0 -0.58 131162.0 -15186.988816951 -0.393047622260598 -0.5149 -0.7333 3000703 PK04_098312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P17 compound treatment 364003.0 207000.0 3.18 194945.0 66700.0 1.55 242585.0 96236.011183049 1.80331142817331 3.7759 0.9498 2141953 PK04_098313 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P18 compound treatment 167991.0 10700.0 0.26 125730.0 -2530.0 -0.07 126357.0 -19991.988816951 -0.526176516035398 -0.1969 -0.3331 3000704 PK04_098314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)c4cc5ccccc5[nH]4)[C@H]1OC(=O)c6cc7ccccc7[nH]6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P19 compound treatment 164285.0 7020.0 0.17 130274.0 2020.0 0.06 127328.0 -19020.988816951 -0.498909926182026 -0.1555 -0.2929 2143337 PK04_098315 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P20 compound treatment 164230.0 6970.0 0.17 130594.0 2340.0 0.07 128726.0 -17622.988816951 -0.459979257474967 -0.1285 -0.2595 3089326 PK04_098316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P21 compound treatment 465883.0 309000.0 4.01 182434.0 54200.0 1.31 205756.0 59407.011183049 1.22396371193435 3.7793 0.8599 2143233 PK04_098317 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P22 compound treatment 182314.0 25100.0 0.58 143691.0 15400.0 0.42 146797.0 448.011183049006 0.0109998247846422 0.5861 0.8154 3089328 PK04_098318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P23 compound treatment 174536.0 17300.0 0.41 147037.0 18800.0 0.51 151251.0 4902.01118304901 0.118627794706178 0.5989 0.9018 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2098 P24 compound treatment 187834.0 30600.0 0.7 153327.0 25100.0 0.67 165679.0 19330.011183049 0.447029115611079 1.0451 0.9834 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A01 mock treatment 101176.0 -56100.0 -1.69 91850.0 -36400.0 -1.22 107436.0 -38912.988816951 -1.09774557108522 -2.317 -0.9823 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A02 mock treatment 125081.0 -32200.0 -0.89 124376.0 -3880.0 -0.11 138522.0 -7826.98881695099 -0.197531429054868 -0.6942 -0.7551 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A03 compound treatment 126514.0 -30700.0 -0.85 115866.0 -12400.0 -0.38 124445.0 -21903.988816951 -0.580419327101863 -1.0417 -0.9525 3614734 CMLD4_000001 CCC#CCOCC(=S)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A04 compound treatment 142212.0 -15000.0 -0.39 128912.0 654.0 0.02 141857.0 -4491.98881695099 -0.112104566067591 -0.281 -0.686 3614738 CMLD4_000002 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A05 compound treatment 154288.0 -2970.0 -0.07 132807.0 4550.0 0.13 149270.0 2921.01118304901 0.0711423964843815 0.0728 0.4391 3614742 CMLD4_000003 CC[C@@]1(O)C(=O)COc2c1cc3-c4nc5cccc(C(C)C)c5c(c4Cn3c2=O)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A06 compound treatment 147639.0 -9620.0 -0.25 119935.0 -8320.0 -0.25 142481.0 -3867.98881695099 -0.0963313405681741 -0.3423 -0.9401 3614746 CMLD4_000004 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A07 compound treatment 160965.0 3700.0 0.09 139655.0 11400.0 0.32 172229.0 25880.011183049 0.586718673481547 0.5747 0.8536 3614748 CMLD4_000005 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A08 compound treatment 154262.0 -3000.0 -0.08 139016.0 10800.0 0.3 141658.0 -4690.98881695099 -0.117148624916548 0.0621 0.1876 3614750 CMLD4_000006 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A09 compound treatment 156315.0 -946.0 -0.02 128584.0 326.0 0.01 139734.0 -6614.98881695099 -0.166264186149352 -0.1042 -0.6194 3614755 CMLD4_000007 CCc1cccc2c(c3CCOc3nc12)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A10 compound treatment 151435.0 -5830.0 -0.15 116752.0 -11500.0 -0.35 136466.0 -9882.98881695099 -0.251161838744704 -0.4319 -0.9499 3614756 CMLD4_000008 CC(C)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A11 compound treatment 145110.0 -12200.0 -0.31 127489.0 -769.0 -0.02 139513.0 -6835.98881695099 -0.17194654308956 -0.2939 -0.8179 3614760 CMLD4_000009 COc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A12 compound treatment 163792.0 6530.0 0.16 135904.0 7650.0 0.22 155212.0 8863.01118304901 0.211780436802357 0.3391 0.9916 3614761 CMLD4_000010 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A13 compound treatment 109611.0 -47600.0 -1.39 100183.0 -28100.0 -0.91 119389.0 -26959.988816951 -0.727491111795568 -1.7499 -0.9636 3614762 CMLD4_000011 CCC#CCOCC(=O)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A14 compound treatment 123485.0 -33800.0 -0.94 130123.0 1870.0 0.05 128944.0 -17404.988816951 -0.453942923244281 -0.7736 -0.7403 3614764 CMLD4_000012 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A15 compound treatment 128776.0 -28500.0 -0.78 109342.0 -18900.0 -0.59 129337.0 -17011.988816951 -0.443084182821258 -1.0465 -0.9752 3614765 CMLD4_000013 CCc1c2COCc2nc3cc(SC)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A16 compound treatment 139604.0 -17700.0 -0.47 120387.0 -7870.0 -0.24 142841.0 -3507.98881695099 -0.0872611623819357 -0.4551 -0.8604 3614766 CMLD4_000014 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A17 compound treatment 133892.0 -23400.0 -0.63 119160.0 -9100.0 -0.27 141866.0 -4482.98881695099 -0.111876601053719 -0.5849 -0.843 3614767 CMLD4_000015 Cc1ccc(/C=C/C(=O)NCC#C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A18 compound treatment 138982.0 -18300.0 -0.48 119713.0 -8540.0 -0.26 138652.0 -7696.98881695099 -0.194165433605121 -0.5389 -0.9288 3614770 CMLD4_000016 ClC1=C(NC2CCc3ccccc23)C(=O)c4ncccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A19 compound treatment 148132.0 -9130.0 -0.23 127985.0 -273.0 -0.01 150532.0 4183.01118304901 0.101463322521259 -0.0812 -0.3181 1965263 CMLD4_000017 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A20 compound treatment 147662.0 -9600.0 -0.25 127649.0 -609.0 -0.02 139973.0 -6375.98881695099 -0.160128508664076 -0.2451 -0.8319 3614771 CMLD4_000018 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A21 compound treatment 160853.0 3590.0 0.09 129565.0 1310.0 0.04 150602.0 4253.01118304901 0.103137913502745 0.1325 0.939 3614772 CMLD4_000019 CC(C)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A22 compound treatment 160253.0 2990.0 0.07 133576.0 5320.0 0.15 143537.0 -2811.98881695099 -0.0697868713640234 0.0898 0.4925 3614773 CMLD4_000020 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A23 mock treatment 152450.0 -4810.0 -0.12 129993.0 1740.0 0.05 143671.0 -2677.98881695099 -0.0664318193864173 -0.0798 -0.5409 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 A24 mock treatment 150489.0 -6770.0 -0.17 129284.0 1030.0 0.03 147373.0 1024.01118304901 0.0250947740646667 -0.068 -0.3844 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B01 mock treatment 116192.0 -41100.0 -1.17 100238.0 -28000.0 -0.91 108362.0 -37986.988816951 -1.06785632736832 -1.8181 -0.9947 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B02 mock treatment 135125.0 -22100.0 -0.59 111541.0 -16700.0 -0.52 117609.0 -28739.988816951 -0.78056619676193 -1.0915 -0.9849 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B03 compound treatment 172374.0 15100.0 0.36 133652.0 5390.0 0.15 158262.0 11913.011183049 0.281926600075525 0.4594 0.952 3614775 CMLD4_000021 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B04 compound treatment 145640.0 -11600.0 -0.3 119965.0 -8290.0 -0.25 131744.0 -14604.988816951 -0.377223979476907 -0.5347 -0.9856 1693791 CMLD4_000022 CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B05 compound treatment 147642.0 -9620.0 -0.25 136355.0 8100.0 0.23 146211.0 -137.988816950994 -0.00339449403982025 -0.013 -0.0385 3614778 CMLD4_000023 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B06 compound treatment 153071.0 -4190.0 -0.11 132589.0 4330.0 0.12 153031.0 6682.01118304901 0.16078109650626 0.1031 0.4507 3614780 CMLD4_000024 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B07 compound treatment 176414.0 19200.0 0.45 124003.0 -4250.0 -0.13 138316.0 -8032.98881695099 -0.202871294470186 0.071 0.1391 3614783 CMLD4_000025 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B08 compound treatment 155443.0 -1820.0 -0.05 135974.0 7720.0 0.22 145961.0 -387.988816950994 -0.00955227470740537 0.0938 0.4216 1965278 CMLD4_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B09 compound treatment 172316.0 15100.0 0.36 149354.0 21100.0 0.57 164783.0 18434.011183049 0.427483886424394 0.7818 0.982 3614786 CMLD4_000027 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B10 compound treatment 163727.0 6470.0 0.16 146790.0 18500.0 0.5 154948.0 8599.01118304901 0.205644831078747 0.5005 0.8842 3614789 CMLD4_000028 CC(Cc1ccccc1)C(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B11 compound treatment 157800.0 539.0 0.01 151551.0 23300.0 0.62 155287.0 8938.01118304901 0.213521630271959 0.4902 0.7452 3614790 CMLD4_000029 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3OCOc3c2)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B12 compound treatment 164284.0 7020.0 0.17 120087.0 -8170.0 -0.24 152748.0 6399.01118304901 0.154111347543822 0.0468 0.1391 3614792 CMLD4_000030 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B13 compound treatment 127276.0 -30000.0 -0.82 113643.0 -14600.0 -0.45 126602.0 -19746.988816951 -0.519279014633641 -1.0344 -0.9649 1775499 CMLD4_000031 CCOC(=O)C1=C(C)N(C)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B14 compound treatment 135982.0 -21300.0 -0.57 110552.0 -17700.0 -0.55 122417.0 -23931.988816951 -0.638768008126604 -1.0144 -0.9979 3614798 CMLD4_000032 CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B15 compound treatment 171877.0 14600.0 0.35 119286.0 -8970.0 -0.27 140601.0 -5747.98881695099 -0.144053159420467 -0.0372 -0.0803 3614802 CMLD4_000033 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B16 compound treatment 150721.0 -6540.0 -0.17 107419.0 -20800.0 -0.66 126845.0 -19503.988816951 -0.512449621980835 -0.7708 -0.9078 3614804 CMLD4_000034 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B17 compound treatment 172641.0 15400.0 0.37 127041.0 -1220.0 -0.04 149028.0 2679.01118304901 0.0652996886933947 0.2288 0.6119 3614808 CMLD4_000035 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B18 compound treatment 150108.0 -7150.0 -0.18 124064.0 -4190.0 -0.12 154333.0 7984.01118304901 0.191311637841008 -0.0663 -0.227 3614810 CMLD4_000036 O=C(NCc1ccccc1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B19 compound treatment 147262.0 -10000.0 -0.26 125005.0 -3250.0 -0.1 140148.0 -6200.98881695099 -0.155642101612462 -0.2936 -0.9305 3614814 CMLD4_000037 CCCCN1C(=C(C(NC1=O)c2ccc(OC)cc2)C(=O)OCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B20 compound treatment 162890.0 5630.0 0.14 128269.0 11.3 0.0 150151.0 3802.01118304901 0.0923354686657145 0.1332 0.802 3614816 CMLD4_000038 O=C(NCc1ccccn1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B21 compound treatment 172726.0 15500.0 0.37 150803.0 22500.0 0.6 154702.0 8353.01118304901 0.199918285354149 0.6766 0.9207 3614818 CMLD4_000039 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3ccccc3c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B22 compound treatment 172079.0 14800.0 0.35 144578.0 16300.0 0.45 155476.0 9127.01118304901 0.217905761965432 0.5878 0.9638 3614821 CMLD4_000040 COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B23 mock treatment 149972.0 -7290.0 -0.19 132183.0 3930.0 0.11 144569.0 -1779.98881695099 -0.0440245903323666 -0.0679 -0.3066 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 B24 mock treatment 151257.0 -6000.0 -0.15 114803.0 -13500.0 -0.41 137285.0 -9063.98881695099 -0.229708691155284 -0.4581 -0.9252 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C01 mock treatment 153511.0 -3750.0 -0.09 110259.0 -18000.0 -0.56 149099.0 2750.01118304901 0.0670148232919766 -0.3394 -0.5932 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C02 mock treatment 122694.0 -34600.0 -0.96 97351.0 -30900.0 -1.02 117225.0 -29123.988816951 -0.792107162450814 -1.6002 -0.9947 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C03 compound treatment 167674.0 10400.0 0.25 140694.0 12400.0 0.34 160381.0 14032.011183049 0.329874603559392 0.535 0.9914 3614824 CMLD4_000041 COc1cc2nc-3c(Cn4c3cccc4=O)c(c2cc1OC)[Si](C)(C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C04 compound treatment 141132.0 -16100.0 -0.42 113661.0 -14600.0 -0.45 135660.0 -10688.988816951 -0.272391569986338 -0.6604 -0.9799 3614825 CMLD4_000042 C[C@]1(C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C05 compound treatment 190744.0 33500.0 0.76 131944.0 3690.0 0.11 160833.0 14484.011183049 0.34002039728105 0.6949 0.8298 3614827 CMLD4_000043 CC(C)c1ccc2c(c3Cn4c(cccc4=O)-c3nc2c1)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C06 compound treatment 155478.0 -1780.0 -0.04 147251.0 19000.0 0.51 173960.0 27611.011183049 0.622723833120148 0.6309 0.7797 3614828 CMLD4_000044 COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)[C@@]3(C)C[C@@H]3[C@@H](NC(=O)[C@@]4(C)C[C@@H]4[C@@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C07 compound treatment 183538.0 26300.0 0.61 139362.0 11100.0 0.31 162041.0 15692.011183049 0.366996091774282 0.741 0.9575 3614830 CMLD4_000045 CC(C)c1cccc2c(c3Cn4c(cccc4=O)-c3nc12)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C08 compound treatment 182334.0 25100.0 0.58 137326.0 9070.0 0.25 162314.0 15965.011183049 0.373064446226571 0.6979 0.9482 3614832 CMLD4_000046 COC(=O)[C@@H]1CCCN1C(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C09 compound treatment 172423.0 15200.0 0.36 128068.0 -190.0 -0.01 128112.0 -18236.988816951 -0.477030414632428 -0.0699 -0.1168 3614834 CMLD4_000047 CCc1c2CC(C)Oc2nc3ccc(OC)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C10 compound treatment 143442.0 -13800.0 -0.36 132221.0 3960.0 0.11 126696.0 -19652.988816951 -0.516635799694969 -0.4406 -0.6887 4981 CMLD4_000048 CNC1=C(Br)C(=O)c2ccncc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C11 compound treatment 146673.0 -10600.0 -0.27 126133.0 -2120.0 -0.06 134368.0 -11980.988816951 -0.306667250323141 -0.3705 -0.8924 3614836 CMLD4_000049 CCCCc1c2c3ccccc3[nH]c2nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C12 compound treatment 164688.0 7430.0 0.18 146371.0 18100.0 0.49 167429.0 21080.011183049 0.484895794678502 0.6689 0.9362 3614839 CMLD4_000050 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C13 compound treatment 147631.0 -9630.0 -0.25 112137.0 -16100.0 -0.5 145632.0 -716.988816950994 -0.0176713419612271 -0.4406 -0.7919 3614841 CMLD4_000051 CCc1c2COCc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C14 compound treatment 137782.0 -19500.0 -0.52 101995.0 -26300.0 -0.85 127383.0 -18965.988816951 -0.497371064983501 -1.0738 -0.9683 3614843 CMLD4_000052 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C15 compound treatment 163244.0 5980.0 0.15 129297.0 1040.0 0.03 140297.0 -6051.98881695099 -0.151826398757645 0.0143 0.0671 3614845 CMLD4_000053 [O-][N+](=O)c1ccc(OC(=O)N2CCC(CC2)N3CCCCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C16 compound treatment 163260.0 6000.0 0.15 133114.0 4860.0 0.14 134160.0 -12188.988816951 -0.312213737419331 -0.0155 -0.0416 1605644 CMLD4_000054 CCOC(=O)C1=C(C)NC(=O)NC1C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C17 compound treatment 181824.0 24600.0 0.57 122116.0 -6140.0 -0.18 153696.0 7347.01118304901 0.17640637237118 0.3256 0.5218 3614848 CMLD4_000055 O=C(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C18 compound treatment 138365.0 -18900.0 -0.5 135662.0 7400.0 0.21 154211.0 7862.01118304901 0.188461626541267 -0.0593 -0.1033 3614852 CMLD4_000056 CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c4ncccc4C2=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C19 mock treatment 170404.0 13100.0 0.32 128035.0 -223.0 -0.01 161069.0 14720.011183049 0.345306418565666 0.3776 0.8076 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C20 compound treatment 177941.0 20700.0 0.49 137689.0 9430.0 0.26 165052.0 18703.011183049 0.43336310696637 0.683 0.9726 3614855 CMLD4_000057 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C21 compound treatment 189495.0 32200.0 0.73 144647.0 16400.0 0.45 141525.0 -4823.98881695099 -0.120523517009013 0.612 0.7059 3614856 CMLD4_000058 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C22 compound treatment 156415.0 -846.0 -0.02 144543.0 16300.0 0.45 143092.0 -3256.98881695099 -0.0809500613557416 0.1983 0.4374 3614859 CMLD4_000059 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C23 mock treatment 158669.0 1410.0 0.03 126358.0 -1900.0 -0.06 147477.0 1128.01118304901 0.0276340424821143 0.0041 0.0574 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 C24 mock treatment 159589.0 2330.0 0.06 142665.0 14400.0 0.4 159113.0 12764.011183049 0.301259217045485 0.4363 0.87 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D01 mock treatment 129310.0 -28000.0 -0.76 140205.0 11900.0 0.33 123904.0 -22444.988816951 -0.595901924823161 -0.5926 -0.5792 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D02 mock treatment 139113.0 -18100.0 -0.48 121636.0 -6620.0 -0.2 135723.0 -10625.988816951 -0.270727965480079 -0.5468 -0.9352 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D03 compound treatment 164170.0 6910.0 0.17 175559.0 47300.0 1.17 158079.0 11730.011183049 0.277755779755223 0.9319 0.7689 3614862 CMLD4_000060 OC(=O)C1=CC(NC(=O)N1)c2cccc(Cl)c2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D04 compound treatment 142689.0 -14600.0 -0.38 126913.0 -1340.0 -0.04 146271.0 -77.9888169509941 -0.00191812980646922 -0.2434 -0.6364 3614864 CMLD4_000061 OC(=O)CCCNC(=O)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D05 compound treatment 188927.0 31700.0 0.72 145244.0 17000.0 0.46 160280.0 13931.011183049 0.327603601631418 0.8728 0.9515 3614866 CMLD4_000062 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D06 compound treatment 134235.0 -23000.0 -0.62 104841.0 -23400.0 -0.75 112032.0 -34316.988816951 -0.951445918416236 -1.3363 -0.9845 3614867 CMLD4_000063 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D07 compound treatment 168491.0 11200.0 0.27 125078.0 -3180.0 -0.09 139731.0 -6617.98881695099 -0.166341265680511 0.0064 0.0194 3614869 CMLD4_000064 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D08 compound treatment 178367.0 21100.0 0.49 134528.0 6270.0 0.18 133765.0 -12583.988816951 -0.32276857410845 0.2019 0.3273 3614871 CMLD4_000065 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D09 compound treatment 196446.0 39200.0 0.87 147345.0 19100.0 0.52 159856.0 13507.011183049 0.318054254507581 0.9865 0.9274 3614876 CMLD4_000066 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D10 compound treatment 171106.0 13800.0 0.33 146012.0 17800.0 0.48 151477.0 5128.01118304901 0.124006610788685 0.5419 0.9048 3614878 CMLD4_000067 COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D11 compound treatment 200192.0 42900.0 0.95 149009.0 20800.0 0.56 170509.0 24160.011183049 0.550570678074896 1.1876 0.9654 3614882 CMLD4_000068 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(C)cc3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D12 compound treatment 165604.0 8340.0 0.2 150918.0 22700.0 0.61 157039.0 10690.011183049 0.253961309420087 0.6139 0.8922 3614884 CMLD4_000069 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D13 compound treatment 137081.0 -20200.0 -0.54 119858.0 -8400.0 -0.25 129420.0 -16928.988816951 -0.440794680831147 -0.7096 -0.9607 3614888 CMLD4_000070 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3OCOc3cc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D14 compound treatment 150673.0 -6590.0 -0.17 133491.0 5230.0 0.15 146595.0 246.011183049006 0.00604420435044107 -0.0073 -0.0326 3614889 CMLD4_000071 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D15 compound treatment 178802.0 21500.0 0.5 183512.0 55300.0 1.33 161527.0 15178.011183049 0.355542766553202 1.2647 0.8622 3614890 CMLD4_000072 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D16 compound treatment 168906.0 11600.0 0.28 151684.0 23400.0 0.63 141212.0 -5136.98881695099 -0.128477773786254 0.4488 0.6436 3614891 CMLD4_000073 OC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D17 compound treatment 171345.0 14100.0 0.34 136530.0 8270.0 0.23 152457.0 6108.01118304901 0.147240428691578 0.414 0.9512 3614893 CMLD4_000074 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D18 compound treatment 142249.0 -15000.0 -0.39 113267.0 -15000.0 -0.46 118775.0 -27573.988816951 -0.745721046573938 -0.9233 -0.9612 3614894 CMLD4_000075 O=C(NCCc1c[nH]c2ccccc12)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D19 compound treatment 160475.0 3210.0 0.08 119482.0 -8780.0 -0.26 134355.0 -11993.988816951 -0.307013673768304 -0.2835 -0.6877 3614896 CMLD4_000076 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCC(Br)(Br)Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D20 compound treatment 178812.0 21600.0 0.5 119765.0 -8490.0 -0.25 145721.0 -627.988816950994 -0.0154732656875185 0.1353 0.2394 3614897 CMLD4_000077 Cc1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D21 compound treatment 206262.0 49000.0 1.06 153347.0 25100.0 0.67 157609.0 11260.011183049 0.267021812046123 1.1529 0.8984 3614900 CMLD4_000078 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3ccc(I)cc3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D22 compound treatment 170501.0 13200.0 0.32 143710.0 15500.0 0.42 157052.0 10703.011183049 0.254259704015444 0.5749 0.9784 3614902 CMLD4_000079 COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D23 mock treatment 173701.0 16400.0 0.39 143229.0 15000.0 0.41 157549.0 11200.011183049 0.265649230896071 0.6164 0.984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 D24 mock treatment 151951.0 -5310.0 -0.13 133466.0 5210.0 0.15 151503.0 5154.01118304901 0.124624910709298 0.0798 0.3385 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E01 mock treatment 123681.0 -33600.0 -0.93 98932.0 -29300.0 -0.96 118151.0 -28197.988816951 -0.764331863356925 -1.5327 -0.9953 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E02 mock treatment 120585.0 -36700.0 -1.03 119433.0 -8820.0 -0.26 127019.0 -19329.988816951 -0.507566643624479 -1.0411 -0.883 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E03 compound treatment 138706.0 -18600.0 -0.49 137509.0 9250.0 0.26 141700.0 -4648.98881695099 -0.116083491932529 -0.2005 -0.3535 3614906 CMLD4_000080 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E04 compound treatment 133483.0 -23800.0 -0.64 119784.0 -8470.0 -0.25 137060.0 -9288.98881695099 -0.23559052210955 -0.652 -0.8963 3614908 CMLD4_000081 COC(=O)[C@]1(C)C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E05 compound treatment 139935.0 -17300.0 -0.46 125511.0 -2750.0 -0.08 143110.0 -3238.98881695099 -0.0804978765932571 -0.3565 -0.7579 3614912 CMLD4_000082 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E06 compound treatment 136651.0 -20600.0 -0.55 119021.0 -9240.0 -0.28 145923.0 -425.988816950994 -0.0104891428424846 -0.4832 -0.7856 3614914 CMLD4_000083 CC(C)NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E07 compound treatment 154788.0 -2470.0 -0.06 139995.0 11700.0 0.33 163570.0 17221.011183049 0.400851618383426 0.384 0.7375 3614917 CMLD4_000084 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E08 compound treatment 152122.0 -5140.0 -0.13 143323.0 15100.0 0.41 146575.0 226.011183049006 0.00555319191403608 0.167 0.3849 3614919 CMLD4_000085 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]3C[C@@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E09 compound treatment 153210.0 -4050.0 -0.1 129431.0 1170.0 0.03 138766.0 -7582.98881695099 -0.191216144903177 -0.1499 -0.6829 3614923 CMLD4_000086 COc1ccc2nc3CCCc3c(c4ccccc4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E10 compound treatment 132851.0 -24400.0 -0.66 116240.0 -12000.0 -0.37 120047.0 -26301.988816951 -0.708045127267485 -0.9996 -0.9674 4982 CMLD4_000087 CNC1=C(Cl)C(=O)c2ccncc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E11 compound treatment 136709.0 -20600.0 -0.55 123358.0 -4900.0 -0.14 138405.0 -7943.98881695099 -0.200563353180523 -0.5153 -0.8582 3614925 CMLD4_000088 CCC1Cc2c(O1)nc3cccc(OC)c3c2CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E12 compound treatment 153709.0 -3550.0 -0.09 144889.0 16600.0 0.45 166282.0 19933.011183049 0.460122616984584 0.4764 0.7296 3614926 CMLD4_000089 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E13 compound treatment 128315.0 -28900.0 -0.79 109807.0 -18500.0 -0.58 129635.0 -16713.988816951 -0.434870222052775 -1.0407 -0.9713 3614928 CMLD4_000090 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E14 compound treatment 145954.0 -11300.0 -0.29 139445.0 11200.0 0.31 145729.0 -619.988816950994 -0.0152757488015783 0.0025 0.0058 3614930 CMLD4_000091 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E15 compound treatment 133631.0 -23600.0 -0.64 122049.0 -6210.0 -0.18 129966.0 -16382.988816951 -0.425766700357168 -0.7192 -0.9141 1071887 CMLD4_000092 O=c1cccc2-c3nc4ccccc4cc3Cn21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E16 compound treatment 147576.0 -9680.0 -0.25 125919.0 -2340.0 -0.07 148025.0 1676.01118304901 0.040985592514685 -0.1596 -0.6105 3614934 CMLD4_000093 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E17 compound treatment 151573.0 -5690.0 -0.14 123149.0 -5110.0 -0.15 135142.0 -11206.988816951 -0.286097283130853 -0.3358 -0.9477 3614936 CMLD4_000094 CC(C#C)N(Cc1ccccc1)C(=O)/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E18 compound treatment 141407.0 -15900.0 -0.42 121325.0 -6930.0 -0.21 146330.0 -18.9888169509941 -4.66938318274234E-4 -0.3595 -0.7746 3614939 CMLD4_000095 ClC1=C(NCCN2CCOCC2)C(=O)c3cnncc3C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E19 compound treatment 143965.0 -13300.0 -0.35 122473.0 -5780.0 -0.17 152234.0 5885.01118304901 0.14196639826527 -0.2167 -0.527 3614941 CMLD4_000096 OCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E20 compound treatment 150121.0 -7140.0 -0.18 135775.0 7520.0 0.21 145372.0 -976.988816950994 -0.0241000646233504 0.0035 0.0125 3614943 CMLD4_000097 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1C(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E21 compound treatment 166977.0 9720.0 0.24 140603.0 12300.0 0.34 155304.0 8955.01118304901 0.213916185505992 0.4572 0.978 3614944 CMLD4_000098 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(cc4)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E22 compound treatment 145949.0 -11300.0 -0.29 141540.0 13300.0 0.37 141918.0 -4430.98881695099 -0.110559737767143 -0.0205 -0.0425 3614946 CMLD4_000099 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccc(I)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E23 mock treatment 149722.0 -7540.0 -0.19 131762.0 3500.0 0.1 143663.0 -2685.98881695099 -0.066632037390399 -0.0916 -0.4035 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 E24 mock treatment 149149.0 -8110.0 -0.21 131909.0 3650.0 0.1 148703.0 2354.01118304901 0.0574386122843334 -0.0263 -0.1097 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F01 mock treatment 142446.0 -14800.0 -0.39 117102.0 -11200.0 -0.34 122743.0 -23605.988816951 -0.629331125955284 -0.7819 -0.9624 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F02 mock treatment 142244.0 -15000.0 -0.39 111244.0 -17000.0 -0.53 121844.0 -24504.988816951 -0.655408696010013 -0.9096 -0.9798 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F03 compound treatment 169213.0 12000.0 0.29 136617.0 8360.0 0.24 136635.0 -9713.98881695099 -0.246725210622079 0.1595 0.3575 3614947 CMLD4_000100 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F04 compound treatment 145670.0 -11600.0 -0.3 124306.0 -3950.0 -0.12 123933.0 -22415.988816951 -0.595070469230912 -0.5838 -0.8632 3614948 CMLD4_000101 NC(=O)NCc1ccc(cc1)C(=O)OCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F05 compound treatment 166597.0 9340.0 0.23 156088.0 27800.0 0.73 142990.0 -3358.98881695099 -0.0835134628073287 0.5051 0.6554 3614949 CMLD4_000102 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(C#N)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F06 compound treatment 139506.0 -17800.0 -0.47 116914.0 -11300.0 -0.34 140109.0 -6239.98881695099 -0.156641472964496 -0.5593 -0.9295 3614950 CMLD4_000103 CCC/C=C(\CCC)/C(NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F07 compound treatment 177531.0 20300.0 0.48 127232.0 -1030.0 -0.03 170839.0 24490.011183049 0.5575350490827 0.5796 0.7898 3614952 CMLD4_000104 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F08 compound treatment 163059.0 5800.0 0.14 123912.0 -4350.0 -0.13 146498.0 149.011183049006 0.00366219296057881 0.0101 0.0529 3614953 CMLD4_000105 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F09 compound treatment 178721.0 21500.0 0.5 142238.0 14000.0 0.39 152272.0 5923.01118304901 0.142865645616012 0.5952 0.9167 3614957 CMLD4_000106 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F10 compound treatment 167987.0 10700.0 0.26 141949.0 13700.0 0.38 156053.0 9704.01118304901 0.231257651044845 0.5014 0.9767 3614959 CMLD4_000107 COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F11 compound treatment 173091.0 15800.0 0.38 163553.0 35300.0 0.91 162137.0 15788.011183049 0.369131189322806 0.9534 0.9098 3614961 CMLD4_000108 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F12 compound treatment 139467.0 -17800.0 -0.47 108570.0 -19700.0 -0.62 124388.0 -21960.988816951 -0.5820477616663 -0.9633 -0.9936 3614963 CMLD4_000109 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F13 compound treatment 158262.0 1000.0 0.02 123029.0 -5230.0 -0.15 149804.0 3455.01118304901 0.0840025767399513 -0.0265 -0.149 3614967 CMLD4_000110 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F14 compound treatment 148655.0 -8610.0 -0.22 113272.0 -15000.0 -0.46 135958.0 -10390.988816951 -0.264528764444357 -0.5461 -0.9492 3614968 CMLD4_000111 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F15 compound treatment 184189.0 26900.0 0.62 132403.0 4150.0 0.12 152980.0 6631.01118304901 0.159580020408811 0.519 0.7961 3614971 CMLD4_000112 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F16 compound treatment 151480.0 -5780.0 -0.15 95814.0 -32400.0 -1.07 117965.0 -28383.988816951 -0.769895785488333 -1.1485 -0.8645 3614973 CMLD4_000113 CNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F17 compound treatment 175081.0 17800.0 0.42 123155.0 -5100.0 -0.15 139105.0 -7243.98881695099 -0.182459281881401 0.0509 0.1053 3614976 CMLD4_000114 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(cc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F18 compound treatment 156916.0 -345.0 -0.01 129210.0 952.0 0.03 153599.0 7250.01118304901 0.174131332487416 0.1115 0.6315 3614979 CMLD4_000115 O=C(NCC1CC1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F19 compound treatment 155297.0 -1960.0 -0.05 119402.0 -8860.0 -0.27 154303.0 7954.01118304901 0.190611020836916 -0.0719 -0.2173 3614983 CMLD4_000116 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCC(Br)(Br)Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F20 compound treatment 180739.0 23500.0 0.55 118859.0 -9400.0 -0.28 151230.0 4881.01118304901 0.118127595486954 0.2205 0.3519 3614985 CMLD4_000117 C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F21 compound treatment 191944.0 34700.0 0.78 139252.0 11000.0 0.31 167255.0 20906.011183049 0.481148838440843 0.9066 0.9361 3614990 CMLD4_000118 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F22 compound treatment 170081.0 12800.0 0.31 147454.0 19200.0 0.52 151624.0 5275.01118304901 0.12750102250933 0.5515 0.8931 3614992 CMLD4_000119 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F23 mock treatment 138444.0 -18800.0 -0.5 138121.0 9860.0 0.28 130284.0 -16064.988816951 -0.417040514208744 -0.3689 -0.5227 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 F24 mock treatment 144970.0 -12300.0 -0.32 110605.0 -17700.0 -0.55 127890.0 -18458.988816951 -0.483213631126464 -0.7797 -0.9776 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G01 mock treatment 140850.0 -16400.0 -0.43 120458.0 -7800.0 -0.23 132683.0 -13665.988816951 -0.351828265611788 -0.5866 -0.9724 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G02 mock treatment 134565.0 -22700.0 -0.61 112368.0 -15900.0 -0.49 118581.0 -27767.988816951 -0.751498005452745 -1.0683 -0.9854 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G03 compound treatment 163958.0 6700.0 0.16 181318.0 53100.0 1.29 150504.0 4155.01118304901 0.100793274080575 0.8955 0.6884 3614996 CMLD4_000120 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(OCc5ccccc5)cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G04 compound treatment 166507.0 9250.0 0.22 126570.0 -1690.0 -0.05 134460.0 -11888.988816951 -0.3042165213655 -0.0746 -0.1957 3614998 CMLD4_000121 COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G05 compound treatment 162976.0 5720.0 0.14 116822.0 -11400.0 -0.35 141711.0 -4637.98881695099 -0.115804577869696 -0.1862 -0.4755 3615000 CMLD4_000122 CC[Si](CC)(CC)c1c2Cn3c(cccc3=O)-c2nc4ccc(OC)cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G06 compound treatment 162383.0 5120.0 0.13 131119.0 2860.0 0.08 155207.0 8858.01118304901 0.211664327743417 0.2423 0.9334 3615001 CMLD4_000123 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G07 compound treatment 175497.0 18200.0 0.43 134682.0 6420.0 0.18 155807.0 9458.01118304901 0.22557113631776 0.4842 0.9322 3615005 CMLD4_000124 CCc1c2Cn3c(cccc3=O)-c2nc4c(cccc14)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G08 compound treatment 174867.0 17600.0 0.42 134761.0 6500.0 0.18 152978.0 6629.01118304901 0.159532911393164 0.4391 0.9095 3615006 CMLD4_000125 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G09 compound treatment 181277.0 24000.0 0.56 133952.0 5690.0 0.16 152447.0 6098.01118304901 0.147004086678363 0.5006 0.835 3615008 CMLD4_000126 CCCCC#Cc1ccccc1CC(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G10 compound treatment 128227.0 -29000.0 -0.79 121136.0 -7120.0 -0.21 123185.0 -23163.988816951 -0.616571593332735 -0.9375 -0.9118 4983 CMLD4_000127 OCCNC1=CC(=O)c2ccncc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G11 compound treatment 162060.0 4800.0 0.12 132022.0 3760.0 0.11 200092.0 53743.011183049 1.12454531845269 0.7796 0.6863 3615009 CMLD4_000128 CCC1Cc2c(O1)nc3ccc(OC)cc3c2CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G12 compound treatment 168729.0 11500.0 0.28 141295.0 13000.0 0.36 166198.0 19849.011183049 0.458301540136961 0.6325 0.9799 3615010 CMLD4_000129 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G13 compound treatment 128332.0 -28900.0 -0.79 108815.0 -19400.0 -0.61 133044.0 -13304.988816951 -0.342108637208199 -1.0061 -0.953 3615011 CMLD4_000130 CC(C)c1cccc2cc3Cn4c(cccc4=O)-c3nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G14 compound treatment 178330.0 21100.0 0.49 139439.0 11200.0 0.31 140196.0 -6152.98881695099 -0.154412465242272 0.3758 0.6223 3615012 CMLD4_000131 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G15 compound treatment 169594.0 12300.0 0.3 129352.0 1090.0 0.03 164437.0 18088.011183049 0.419907467205438 0.4319 0.8386 3615014 CMLD4_000132 C1Oc2cc3cc4Cc5ccccc5-c4nc3cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G16 compound treatment 177553.0 20300.0 0.48 142688.0 14400.0 0.4 146028.0 -320.988816950994 -0.00790099781337439 0.5001 0.8057 3615016 CMLD4_000133 CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G17 compound treatment 179347.0 22100.0 0.52 134201.0 5940.0 0.17 156351.0 10002.011183049 0.238134338248073 0.5329 0.8987 3615017 CMLD4_000134 CC(C)OC1=C(OC(C)C)C(O)(C#CCN(C(=O)/C=C/c2ccccc2)C(C)(C)C)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G18 compound treatment 177205.0 19900.0 0.47 133854.0 5600.0 0.16 155727.0 9378.01118304901 0.223719952114351 0.4918 0.905 3615021 CMLD4_000135 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G19 compound treatment 166016.0 8760.0 0.21 127781.0 -477.0 -0.01 151486.0 5137.01118304901 0.124220649395933 0.1865 0.756 3615024 CMLD4_000136 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G20 compound treatment 178138.0 20900.0 0.49 130818.0 2560.0 0.07 164101.0 17752.011183049 0.41253457412893 0.5634 0.8741 1237977 CMLD4_000137 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G21 compound treatment 178304.0 21000.0 0.49 144933.0 16700.0 0.46 158433.0 12084.011183049 0.285819591573535 0.7129 0.9768 3615028 CMLD4_000138 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G22 compound treatment 136208.0 -21100.0 -0.56 131813.0 3560.0 0.1 140930.0 -5418.98881695099 -0.135658497878329 -0.3436 -0.586 3615032 CMLD4_000139 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G23 mock treatment 161223.0 3960.0 0.1 134900.0 6640.0 0.19 144068.0 -2280.98881695099 -0.0565093125346934 0.1324 0.6034 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 G24 mock treatment 156950.0 -311.0 -0.01 125936.0 -2320.0 -0.07 154928.0 8579.01118304901 0.205179592787282 0.0747 0.3455 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H01 mock treatment 134691.0 -22600.0 -0.6 118157.0 -10100.0 -0.3 126633.0 -19715.988816951 -0.518407121800085 -0.8244 -0.9666 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H02 mock treatment 146662.0 -10600.0 -0.27 113964.0 -14300.0 -0.44 172852.0 26503.011183049 0.599720107168965 -0.0646 -0.0816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H03 compound treatment 189260.0 32000.0 0.73 168057.0 39800.0 1.01 170122.0 23773.011183049 0.542385711645324 1.314 0.9699 3615033 CMLD4_000140 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H04 compound treatment 128128.0 -29100.0 -0.8 109903.0 -18400.0 -0.57 113418.0 -32930.988816951 -0.908314132808366 -1.3154 -0.9835 3615034 CMLD4_000141 NCC#CC(CCc1ccccc1)OCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H05 compound treatment 189278.0 32000.0 0.73 149432.0 21200.0 0.57 158983.0 12634.011183049 0.298312611936169 0.9213 0.9487 3615036 CMLD4_000142 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H06 compound treatment 151427.0 -5830.0 -0.15 116694.0 -11600.0 -0.35 121133.0 -25215.988816951 -0.676152970805006 -0.6785 -0.8743 1965336 CMLD4_000143 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H07 compound treatment 164084.0 6820.0 0.17 110749.0 -17500.0 -0.54 136760.0 -9588.98881695099 -0.243446961635448 -0.3583 -0.5791 3615038 CMLD4_000144 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H08 compound treatment 183365.0 26100.0 0.6 133768.0 5510.0 0.16 155269.0 8920.01118304901 0.213103819476631 0.5618 0.8529 3615040 CMLD4_000145 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H09 compound treatment 189978.0 32700.0 0.74 156383.0 28100.0 0.74 153980.0 7631.01118304901 0.183059217327452 0.9608 0.9037 3615042 CMLD4_000146 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H10 compound treatment 165433.0 8170.0 0.2 130060.0 1800.0 0.05 146161.0 -187.988816950994 -0.00462524173668748 0.1422 0.6914 3615006 CMLD4_000147 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H11 compound treatment 165387.0 8130.0 0.2 136219.0 7960.0 0.22 152471.0 6122.01118304901 0.147571282039473 0.329 0.9862 3615045 CMLD4_000148 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H12 compound treatment 158167.0 906.0 0.02 154005.0 25700.0 0.68 152329.0 5980.01118304901 0.144214105414826 0.49 0.7026 3615047 CMLD4_000149 C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H13 compound treatment 167739.0 10500.0 0.25 147147.0 18900.0 0.51 129785.0 -16563.988816951 -0.430742150181209 0.1932 0.2701 3615049 CMLD4_000150 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H14 compound treatment 133830.0 -23400.0 -0.63 90119.0 -38100.0 -1.29 127267.0 -19081.988816951 -0.500617361794288 -1.3989 -0.9188 3615050 CMLD4_000151 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H15 compound treatment 159806.0 2550.0 0.06 139015.0 10800.0 0.3 161816.0 15467.011183049 0.361986972764483 0.4187 0.8824 3615051 CMLD4_000152 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(Cl)c2Cl)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H16 compound treatment 139217.0 -18000.0 -0.48 104916.0 -23300.0 -0.74 116695.0 -29653.988816951 -0.808089733609334 -1.1703 -0.9782 3615052 CMLD4_000153 O=C(Nc1ccc2ccccc2c1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H17 compound treatment 182641.0 25400.0 0.59 134032.0 5770.0 0.16 152283.0 5934.01118304901 0.143125913120482 0.5166 0.8244 3615054 CMLD4_000154 COC(=O)c1cc(c2ccccc2)n(CCNC(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H18 compound treatment 164466.0 7210.0 0.18 131332.0 3070.0 0.09 135306.0 -11042.988816951 -0.281752770281021 -0.0102 -0.0297 3615057 CMLD4_000155 Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H19 compound treatment 161924.0 4660.0 0.11 116199.0 -12100.0 -0.37 134799.0 -11549.988816951 -0.295199453996271 -0.3159 -0.652 3615059 CMLD4_000156 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCC(Br)(Br)Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H20 compound treatment 184364.0 27100.0 0.62 135181.0 6920.0 0.2 157353.0 11004.011183049 0.261161848009817 0.6245 0.8861 3615061 CMLD4_000157 O=C(NCc1ccccc1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H21 compound treatment 192581.0 35300.0 0.8 139324.0 11100.0 0.31 157251.0 10902.011183049 0.258824383133214 0.7868 0.8824 3615063 CMLD4_000158 CCOC(=O)C(=CNc1ccc(O)c(c1)C(=O)OC)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H22 compound treatment 173419.0 16200.0 0.38 147324.0 19100.0 0.52 158004.0 11655.011183049 0.276045040344398 0.6794 0.97 3615065 CMLD4_000159 COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H23 mock treatment 158150.0 889.0 0.02 137490.0 9230.0 0.26 146173.0 -175.988816950994 -0.00432982545144727 0.1598 0.6147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 H24 mock treatment 163440.0 6180.0 0.15 144745.0 16500.0 0.45 149055.0 2706.01118304901 0.0659520161725231 0.3857 0.8034 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I01 mock treatment 127098.0 -30200.0 -0.83 96792.0 -31500.0 -1.04 119055.0 -27293.988816951 -0.737397590027299 -1.5025 -0.9898 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I02 mock treatment 133470.0 -23800.0 -0.64 123751.0 -4510.0 -0.13 121599.0 -24749.988816951 -0.662544835872416 -0.8289 -0.8905 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I03 compound treatment 144592.0 -12700.0 -0.33 124732.0 -3530.0 -0.1 131204.0 -15144.988816951 -0.391903567642726 -0.4759 -0.9119 3615067 CMLD4_000160 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I04 compound treatment 141113.0 -16100.0 -0.42 130037.0 1780.0 0.05 135752.0 -10596.988816951 -0.26996241977069 -0.3709 -0.7344 3615069 CMLD4_000161 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I05 compound treatment 158961.0 1700.0 0.04 130224.0 1970.0 0.06 139338.0 -7010.98881695099 -0.17645214599433 -0.0448 -0.2357 3615073 CMLD4_000162 CCc1c2Cn3c(cccc3=O)-c2nc4ccc(cc14)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I06 compound treatment 144146.0 -13100.0 -0.34 129076.0 818.0 0.02 140845.0 -5503.98881695099 -0.137825559691565 -0.2627 -0.713 3615075 CMLD4_000163 CN(C)C(=C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I07 compound treatment 152788.0 -4470.0 -0.11 133518.0 5260.0 0.15 159849.0 13500.011183049 0.31789638790261 0.2047 0.5545 3615079 CMLD4_000164 CCc1c2Cn3c(cccc3=O)-c2nc4cccc(C(C)C)c14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I08 compound treatment 149707.0 -7550.0 -0.19 134014.0 5760.0 0.16 145944.0 -404.988816950994 -0.00997137101464913 -0.0227 -0.0896 3615081 CMLD4_000165 OC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I09 compound treatment 147879.0 -9380.0 -0.24 119214.0 -9040.0 -0.27 135689.0 -10659.988816951 -0.271625694887667 -0.4528 -0.9985 3615085 CMLD4_000166 Nc1ccccc1C#Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I10 compound treatment 149611.0 -7650.0 -0.2 197129.0 68900.0 1.59 136271.0 -10077.988816951 -0.256287372462937 0.6586 0.4054 3615087 CMLD4_000167 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I11 compound treatment 160356.0 3100.0 0.08 137814.0 9560.0 0.27 152014.0 5665.01118304901 0.136755914368592 0.2777 0.8951 3615089 CMLD4_000168 COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I12 compound treatment 159506.0 2250.0 0.06 140535.0 12300.0 0.34 158186.0 11837.011183049 0.280195038593386 0.3906 0.8785 3615091 CMLD4_000169 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I13 compound treatment 119945.0 -37300.0 -1.05 115419.0 -12800.0 -0.39 125391.0 -20957.988816951 -0.553489439170788 -1.1524 -0.9214 3615093 CMLD4_000170 O=C(CCCC#C)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I14 compound treatment 160301.0 3040.0 0.08 151605.0 23300.0 0.62 153641.0 7292.01118304901 0.175116574347811 0.5044 0.7738 3615094 CMLD4_000171 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I15 compound treatment 162280.0 5020.0 0.12 174246.0 46000.0 1.14 141908.0 -4440.98881695099 -0.110812945240278 0.6653 0.5776 3615095 CMLD4_000172 Cc1c2Cn3c(cccc3=O)-c2nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I16 compound treatment 148446.0 -8810.0 -0.23 126495.0 -1760.0 -0.05 134966.0 -11382.988816951 -0.290765114293426 -0.3281 -0.8823 3615096 CMLD4_000173 CCOC(=O)n1cc(c2cnc(CNC(=O)C(C)(c3ccccc3)c4ccccc4)o2)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I17 compound treatment 158899.0 1640.0 0.04 125661.0 -2600.0 -0.08 148650.0 2301.01118304901 0.0561550762561706 0.012 0.1161 3615097 CMLD4_000174 COc1ccc(CN([C@@H](CO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)c4cccc(NC(=O)C)c4OC)C(=O)CO)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I18 compound treatment 156651.0 -610.0 -0.02 125890.0 -2370.0 -0.07 146583.0 234.011183049006 0.00574960461202748 -0.0455 -0.6389 3615099 CMLD4_000175 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3ccccc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I19 compound treatment 156087.0 -1170.0 -0.03 127423.0 -835.0 -0.02 151992.0 5643.01118304901 0.136234460857261 0.0477 0.3369 3615100 CMLD4_000176 C[C@H](NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I20 compound treatment 159608.0 2350.0 0.06 128527.0 269.0 0.01 144722.0 -1626.98881695099 -0.0402201193349516 0.0149 0.2088 3615102 CMLD4_000177 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I21 compound treatment 164911.0 7650.0 0.19 134097.0 5840.0 0.17 156767.0 10418.011183049 0.24771235658417 0.3464 0.9852 3615104 CMLD4_000178 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I22 compound treatment 162810.0 5550.0 0.14 121560.0 -6700.0 -0.2 121969.0 -24379.988816951 -0.651772665483024 -0.4128 -0.594 3615107 CMLD4_000179 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I23 mock treatment 153967.0 -3290.0 -0.08 131114.0 2860.0 0.08 146978.0 629.011183049006 0.0154346914817111 0.0084 0.071 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 I24 mock treatment 156590.0 -671.0 -0.02 133853.0 5600.0 0.16 149664.0 3315.01118304901 0.0806352983586796 0.1287 0.7186 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J01 mock treatment 160925.0 3660.0 0.09 119798.0 -8460.0 -0.25 134871.0 -11477.988816951 -0.29328702079487 -0.2635 -0.662 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J02 mock treatment 155883.0 -1380.0 -0.03 106854.0 -21400.0 -0.68 136510.0 -9838.98881695099 -0.250006248875406 -0.5543 -0.7686 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J03 compound treatment 163664.0 6400.0 0.16 117786.0 -10500.0 -0.32 154922.0 8573.01118304901 0.205040009762466 0.0262 0.0641 3615110 CMLD4_000180 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J04 compound treatment 157460.0 199.0 0.0 105871.0 -22400.0 -0.71 132313.0 -14035.988816951 -0.361815398870891 -0.6156 -0.773 3615111 CMLD4_000181 O=C(NCC#CC(CCc1ccccc1)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J05 compound treatment 175522.0 18300.0 0.43 137511.0 9250.0 0.26 148019.0 1670.01118304901 0.0408396659560957 0.4226 0.8364 3615114 CMLD4_000182 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J06 compound treatment 140867.0 -16400.0 -0.43 120818.0 -7440.0 -0.22 140006.0 -6342.98881695099 -0.159282097016691 -0.4688 -0.9192 1965280 CMLD4_000183 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J07 compound treatment 158473.0 1210.0 0.03 132065.0 3810.0 0.11 161996.0 15647.011183049 0.365994827194537 0.2916 0.7613 3615115 CMLD4_000184 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J08 compound treatment 176364.0 19100.0 0.45 134984.0 6730.0 0.19 157474.0 11125.011183049 0.263932774714185 0.5223 0.9401 3615117 CMLD4_000185 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4nc5ccccc5[nH]4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J09 compound treatment 170124.0 12900.0 0.31 147064.0 18800.0 0.51 168997.0 22648.011183049 0.518483326194893 0.7721 0.9772 3615122 CMLD4_000186 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(C#N)cc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J10 compound treatment 157547.0 286.0 0.01 124829.0 -3430.0 -0.1 132482.0 -13866.988816951 -0.357250538534447 -0.2603 -0.7012 3615124 CMLD4_000187 COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J11 compound treatment 182384.0 25100.0 0.58 155400.0 27100.0 0.72 169561.0 23212.011183049 0.530486701635581 1.0554 0.9919 3615125 CMLD4_000188 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J12 compound treatment 151286.0 -5970.0 -0.15 128095.0 -163.0 0.0 141048.0 -5300.98881695099 -0.13265214926758 -0.167 -0.828 3615127 CMLD4_000189 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J13 compound treatment 169400.0 12100.0 0.29 118962.0 -9300.0 -0.28 143759.0 -2589.98881695099 -0.0642301215090079 -0.0299 -0.073 3615130 CMLD4_000190 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J14 compound treatment 153735.0 -3530.0 -0.09 115087.0 -13200.0 -0.4 140868.0 -5480.98881695099 -0.137239056557077 -0.3627 -0.8356 3615131 CMLD4_000191 C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J15 compound treatment 158946.0 1690.0 0.04 118781.0 -9480.0 -0.29 154719.0 8370.01118304901 0.200314310579766 -0.0249 -0.0708 3615134 CMLD4_000192 CCOC(=O)C1=C(C)N(CCCC(=O)NCc2ccc3OCOc3c2)C(=O)NC1c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J16 compound treatment 152993.0 -4270.0 -0.11 111681.0 -16600.0 -0.51 139399.0 -6949.98881695099 -0.174881018868834 -0.4595 -0.8313 3615135 CMLD4_000193 CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J17 compound treatment 167218.0 9960.0 0.24 114560.0 -13700.0 -0.42 140616.0 -5732.98881695099 -0.143670021417985 -0.1858 -0.3683 3615140 CMLD4_000194 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC(C)(C)C)C(=O)NC1c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J18 compound treatment 145684.0 -11600.0 -0.3 129525.0 1270.0 0.04 144597.0 -1751.98881695099 -0.0433280599752331 -0.1767 -0.58 3615142 CMLD4_000195 OC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J19 compound treatment 161481.0 4220.0 0.1 137539.0 9280.0 0.26 154270.0 7921.01118304901 0.189840187407773 0.3199 0.9449 3615143 CMLD4_000196 CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3OS(=O)(=O)c4ccccc4[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J20 compound treatment 163888.0 6630.0 0.16 135469.0 7210.0 0.2 166874.0 20525.011183049 0.472930412579051 0.4843 0.897 3615145 CMLD4_000197 O=C(NCCc1c[nH]c2ccccc12)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J21 compound treatment 177404.0 20100.0 0.47 126827.0 -1430.0 -0.04 144835.0 -1513.98881695099 -0.0374127465820994 0.2276 0.4775 3615147 CMLD4_000198 CCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J22 compound treatment 168117.0 10900.0 0.26 131115.0 2860.0 0.08 149946.0 3597.01118304901 0.0874148413518338 0.2492 0.8645 3615148 CMLD4_000199 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J23 mock treatment 169468.0 12200.0 0.29 135807.0 7550.0 0.21 150030.0 3681.01118304901 0.0894318878465002 0.3442 0.9211 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 J24 mock treatment 139653.0 -17600.0 -0.46 135243.0 6990.0 0.2 149867.0 3518.01118304901 0.085516856020162 -0.1046 -0.2043 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K01 mock treatment 146504.0 -10800.0 -0.28 111963.0 -16300.0 -0.5 141282.0 -5066.98881695099 -0.126697421738406 -0.5242 -0.8901 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K02 mock treatment 160064.0 2800.0 0.07 137674.0 9420.0 0.26 138268.0 -8080.98881695099 -0.204116603347273 0.0746 0.2189 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K03 compound treatment 170490.0 13200.0 0.32 129825.0 1570.0 0.05 146356.0 7.01118304900592 1.72391511381122E-4 0.2093 0.6534 3615149 CMLD4_000200 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4cc5OCCOc5cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K04 compound treatment 159501.0 2240.0 0.06 139443.0 11200.0 0.31 133648.0 -12700.988816951 -0.325900451554061 0.0238 0.0524 3615150 CMLD4_000201 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)[C@]4(C)C[C@H]4[C@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K05 compound treatment 167996.0 10700.0 0.26 120854.0 -7400.0 -0.22 148595.0 2246.01118304901 0.0548226369801682 0.0537 0.1557 3615154 CMLD4_000202 CSc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K06 compound treatment 174611.0 17400.0 0.41 136073.0 7820.0 0.22 151811.0 5462.01118304901 0.131941520743562 0.4407 0.9093 3615155 CMLD4_000203 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K07 compound treatment 174040.0 16800.0 0.4 132585.0 4330.0 0.12 156399.0 10050.011183049 0.239240780409648 0.4394 0.9141 3615156 CMLD4_000204 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K08 compound treatment 165962.0 8700.0 0.21 133764.0 5510.0 0.16 141824.0 -4524.98881695099 -0.112940554883865 0.1473 0.5144 3615157 CMLD4_000205 CCCC/C(=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K09 compound treatment 137690.0 -19600.0 -0.52 107857.0 -20400.0 -0.64 126573.0 -19775.988816951 -0.520094829495404 -0.9703 -0.9948 3615159 CMLD4_000206 Nc1ccccc1C#CCCCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K10 compound treatment 151616.0 -5640.0 -0.14 133209.0 4950.0 0.14 143048.0 -3300.98881695099 -0.0820556294259631 -0.0486 -0.2239 3615160 CMLD4_000207 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K11 compound treatment 165349.0 8090.0 0.2 140914.0 12700.0 0.35 160097.0 13748.011183049 0.323485168156273 0.503 0.9744 3615163 CMLD4_000208 Ic1ccccc1CC(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K12 compound treatment 163399.0 6140.0 0.15 135213.0 6960.0 0.2 168597.0 22248.011183049 0.509945419759507 0.4948 0.8728 3615164 CMLD4_000209 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K13 compound treatment 153702.0 -3560.0 -0.09 110494.0 -17800.0 -0.55 132317.0 -14031.988816951 -0.361707293171534 -0.5796 -0.8698 3615166 CMLD4_000210 S=C(CCCC#C)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K14 compound treatment 172038.0 14800.0 0.35 131266.0 3010.0 0.09 147612.0 1263.01118304901 0.0309276362719849 0.2713 0.7445 3615167 CMLD4_000211 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K15 compound treatment 170989.0 13700.0 0.33 139149.0 10900.0 0.3 152324.0 5975.01118304901 0.14409583920661 0.4483 0.9535 3615169 CMLD4_000212 COc1ccc2nc-3c(Cc4ccccc43)cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K16 compound treatment 153574.0 -3690.0 -0.09 122691.0 -5570.0 -0.17 133420.0 -12928.988816951 -0.332010849258284 -0.3407 -0.8912 3615171 CMLD4_000213 NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K17 compound treatment 179086.0 21800.0 0.51 126608.0 -1650.0 -0.05 150782.0 4433.01118304901 0.10744053038175 0.3289 0.6279 3615174 CMLD4_000214 COc1ccc(/C=C/C(=O)NCC#C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K18 compound treatment 187284.0 30000.0 0.69 144903.0 16600.0 0.45 158015.0 11666.011183049 0.276295999288006 0.8183 0.9423 3615177 CMLD4_000215 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K19 compound treatment 170040.0 12800.0 0.31 125671.0 -2590.0 -0.08 149131.0 2782.01118304901 0.0677875832073879 0.1725 0.5337 3615179 CMLD4_000216 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2C[C@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K20 compound treatment 184033.0 26800.0 0.62 142753.0 14500.0 0.4 137786.0 -8562.98881695099 -0.216644024260152 0.4619 0.6026 3615184 CMLD4_000217 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K21 compound treatment 175336.0 18100.0 0.43 137910.0 9650.0 0.27 156481.0 10132.011183049 0.241130175499871 0.5421 0.9675 3615186 CMLD4_000218 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)Oc2ccccc2)c3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K22 compound treatment 155401.0 -1860.0 -0.05 123864.0 -4390.0 -0.13 145966.0 -382.988816950994 -0.00942901999449347 -0.1072 -0.7764 3615190 CMLD4_000219 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3cccs3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K23 mock treatment 153473.0 -3790.0 -0.1 129154.0 896.0 0.03 150962.0 4613.01118304901 0.111738151614041 0.0243 0.1627 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 K24 mock treatment 165235.0 7970.0 0.19 134395.0 6140.0 0.17 160101.0 13752.011183049 0.323575238860322 0.3995 0.9612 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L01 mock treatment 160799.0 3540.0 0.09 124757.0 -3500.0 -0.1 138923.0 -7425.98881695099 -0.187158117444655 -0.1171 -0.5074 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L02 mock treatment 141383.0 -15900.0 -0.42 83373.0 -44900.0 -1.57 136813.0 -9535.98881695099 -0.242057825206893 -1.2856 -0.7836 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L03 compound treatment 166821.0 9560.0 0.23 160011.0 31800.0 0.82 147594.0 1245.01118304901 0.030488658183034 0.6272 0.7322 3615192 CMLD4_000220 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L04 compound treatment 152693.0 -4570.0 -0.12 169125.0 40900.0 1.03 131710.0 -14638.988816951 -0.378146628051028 0.3094 0.2805 3615193 CMLD4_000221 OC(C#CCNC(=O)CCc1ccccc1)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L05 compound treatment 190874.0 33600.0 0.76 135972.0 7710.0 0.22 148853.0 2504.01118304901 0.0610688648036537 0.6001 0.7562 3615195 CMLD4_000222 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L06 compound treatment 154376.0 -2880.0 -0.07 121945.0 -6310.0 -0.19 128711.0 -17637.988816951 -0.460394941117779 -0.4161 -0.8281 3615197 CMLD4_000223 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L07 compound treatment 170660.0 13400.0 0.32 109717.0 -18500.0 -0.58 140653.0 -5695.98881695099 -0.14272511232688 -0.2309 -0.3412 3615201 CMLD4_000224 CCOC(=O)C1=C(C)N(Cc2ccc(cc2)C(=O)O)C(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L08 compound treatment 163403.0 6140.0 0.15 136571.0 8310.0 0.23 141652.0 -4696.98881695099 -0.117300811149086 0.1542 0.5108 3615203 CMLD4_000225 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccc2)c3ccccc3)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L09 compound treatment 207275.0 50000.0 1.08 156082.0 27800.0 0.73 162736.0 16387.011183049 0.382424664942561 1.2686 0.9315 3615205 CMLD4_000226 COc1cccc(c1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L10 compound treatment 181873.0 24600.0 0.57 142833.0 14600.0 0.4 163073.0 16724.011183049 0.389882001046354 0.7865 0.9837 3615207 CMLD4_000227 COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L11 compound treatment 166262.0 9000.0 0.22 145213.0 17000.0 0.46 143908.0 -2440.98881695099 -0.0605051709464706 0.3585 0.6955 3615209 CMLD4_000228 CCOC(=O)C1=C(C)N(CCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L12 compound treatment 164804.0 7540.0 0.18 142449.0 14200.0 0.39 154743.0 8394.01118304901 0.200873332088791 0.448 0.9399 3615210 CMLD4_000229 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L13 compound treatment 142917.0 -14300.0 -0.37 131750.0 3490.0 0.1 138328.0 -8020.98881695099 -0.202560030388055 -0.2752 -0.6296 3615214 CMLD4_000230 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L14 compound treatment 137130.0 -20100.0 -0.54 93667.0 -34600.0 -1.15 135167.0 -11181.988816951 -0.285434694894942 -1.1402 -0.8744 3615217 CMLD4_000231 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L15 compound treatment 176050.0 18800.0 0.44 141001.0 12700.0 0.35 160805.0 14456.011183049 0.339392726653684 0.6557 0.9927 3615218 CMLD4_000232 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(Br)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L16 compound treatment 147508.0 -9750.0 -0.25 125077.0 -3180.0 -0.09 126134.0 -20214.988816951 -0.53246506459561 -0.5061 -0.8493 3615220 CMLD4_000233 O=C(NCc1ccccn1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L17 compound treatment 188946.0 31700.0 0.72 136404.0 8150.0 0.23 147796.0 1447.01118304901 0.0354120105060143 0.5691 0.7515 3615222 CMLD4_000234 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L18 compound treatment 171209.0 13900.0 0.33 133321.0 5060.0 0.14 131665.0 -14683.988816951 -0.379368115140457 0.0569 0.1083 3615224 CMLD4_000235 CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L19 compound treatment 168191.0 10900.0 0.26 111743.0 -16500.0 -0.51 148437.0 2088.01118304901 0.0509922488342695 -0.1133 -0.1962 3615226 CMLD4_000236 CCCCN1C(=C(C(NC1=O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L20 compound treatment 192532.0 35300.0 0.79 145891.0 17600.0 0.48 154439.0 8090.01118304901 0.193786078980047 0.8479 0.894 3615228 CMLD4_000237 O=C(NCC1CC1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L21 compound treatment 193690.0 36400.0 0.82 142229.0 14000.0 0.39 162599.0 16250.011183049 0.379388601048076 0.9139 0.9319 3615230 CMLD4_000238 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L22 compound treatment 178135.0 20900.0 0.49 148226.0 20000.0 0.54 162709.0 16360.011183049 0.381826520189008 0.8145 0.9904 3615232 CMLD4_000239 FCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L23 mock treatment 169006.0 11700.0 0.28 149908.0 21700.0 0.58 144689.0 -1659.98881695099 -0.0410403665556304 0.4753 0.7336 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 L24 mock treatment 169814.0 12600.0 0.3 140788.0 12500.0 0.35 151555.0 5206.01118304901 0.125861200148726 0.4474 0.9379 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M01 mock treatment 120008.0 -37300.0 -1.05 92984.0 -35300.0 -1.18 115425.0 -30923.988816951 -0.846642834534679 -1.7761 -0.9911 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M02 mock treatment 137192.0 -20100.0 -0.53 125002.0 -3260.0 -0.1 128029.0 -18319.988816951 -0.479341027201168 -0.6399 -0.8845 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M03 compound treatment 137843.0 -19400.0 -0.51 154680.0 26400.0 0.7 131557.0 -14791.988816951 -0.382301240298929 -0.1149 -0.1213 3615236 CMLD4_000240 CCCCC#Cc1ccccc1NC(=S)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M04 compound treatment 143481.0 -13800.0 -0.36 121570.0 -6690.0 -0.2 132926.0 -13422.988816951 -0.345283025914514 -0.5215 -0.9723 3615237 CMLD4_000241 C[C@]1(C[C@H]1CCO)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M05 compound treatment 149206.0 -8050.0 -0.21 121040.0 -7220.0 -0.22 140642.0 -5706.98881695099 -0.143006006774607 -0.3258 -0.9857 3615242 CMLD4_000242 Cc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M06 compound treatment 157045.0 -216.0 -0.01 130557.0 2300.0 0.07 142187.0 -4161.98881695099 -0.103754787304278 -0.0248 -0.2014 3615244 CMLD4_000243 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M07 compound treatment 149511.0 -7750.0 -0.2 129503.0 1250.0 0.04 142530.0 -3818.98881695099 -0.0950955113000266 -0.1484 -0.6669 3615247 CMLD4_000244 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M08 compound treatment 173897.0 16600.0 0.39 137821.0 9560.0 0.27 152641.0 6292.01118304901 0.151586417321368 0.4703 0.9391 3615249 CMLD4_000245 C/C(=C\[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M09 compound treatment 157791.0 530.0 0.01 127182.0 -1080.0 -0.03 141699.0 -4649.98881695099 -0.116108848771806 -0.0775 -0.6406 3615253 CMLD4_000246 S=C(Nc1ccccc1)Nc2ccccc2C#Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M10 compound treatment 114514.0 -42700.0 -1.23 112989.0 -15300.0 -0.47 102668.0 -43680.988816951 -1.25507072047049 -1.7046 -0.938 3615255 CMLD4_000247 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M11 compound treatment 160659.0 3400.0 0.08 125597.0 -2660.0 -0.08 145203.0 -1145.98881695099 -0.0282846384264014 -0.0129 -0.1096 3615256 CMLD4_000248 Cc1c2CCOc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M12 compound treatment 163889.0 6630.0 0.16 142701.0 14400.0 0.4 160159.0 13810.011183049 0.324881011344614 0.5108 0.9485 3615258 CMLD4_000249 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M13 compound treatment 130612.0 -26600.0 -0.72 100018.0 -28200.0 -0.92 119307.0 -27041.988816951 -0.729921007138759 -1.3688 -0.9936 3615260 CMLD4_000250 CCc1c2COCc2nc3ccc(OC)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M14 compound treatment 142556.0 -14700.0 -0.38 130546.0 2290.0 0.07 127600.0 -18748.988816951 -0.491305378650017 -0.4674 -0.7453 1003776 CMLD4_000251 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M15 compound treatment 147730.0 -9530.0 -0.24 159624.0 31400.0 0.82 132394.0 -13954.988816951 -0.359626841403907 0.1216 0.1316 1037061 CMLD4_000252 OC1c2ccccc2-c3nc4ccccc4cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M16 compound treatment 135982.0 -21300.0 -0.57 121338.0 -6920.0 -0.21 132232.0 -14116.988816951 -0.364005183169877 -0.657 -0.9316 3615263 CMLD4_000253 COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M17 compound treatment 147627.0 -9630.0 -0.25 130356.0 2100.0 0.06 143987.0 -2361.98881695099 -0.05853168709848 -0.1418 -0.5425 3615267 CMLD4_000254 CSCC(=O)NS(=O)(=O)c1ccc(C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M18 compound treatment 163332.0 6070.0 0.15 123340.0 -4920.0 -0.15 138957.0 -7391.98881695099 -0.186279874947465 -0.1057 -0.3784 3615269 CMLD4_000255 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M19 compound treatment 146684.0 -10600.0 -0.27 125492.0 -2770.0 -0.08 143397.0 -2951.98881695099 -0.0732953341699194 -0.2466 -0.8394 3615271 CMLD4_000256 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M20 compound treatment 171422.0 14200.0 0.34 139751.0 11500.0 0.32 151867.0 5518.01118304901 0.133270256880641 0.4571 0.9435 3615274 CMLD4_000257 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccs2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M21 compound treatment 156110.0 -1150.0 -0.03 122578.0 -5680.0 -0.17 142724.0 -3624.98881695099 -0.090206588986023 -0.166 -0.8589 3615276 CMLD4_000258 CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M22 compound treatment 114104.0 -43200.0 -1.24 59944.0 -68300.0 -2.68 99296.0 -47052.988816951 -1.36992623670348 -3.0525 -0.9385 3615277 CMLD4_000259 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M23 mock treatment 167238.0 9980.0 0.24 128085.0 -173.0 -0.01 152330.0 5981.01118304901 0.144237758201041 0.2198 0.7813 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 M24 mock treatment 167461.0 10200.0 0.25 134004.0 5750.0 0.16 144686.0 -1662.98881695099 -0.0411149433436335 0.213 0.713 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N01 mock treatment 156965.0 -296.0 -0.01 118704.0 -9550.0 -0.29 143978.0 -2370.98881695099 -0.0587564622984818 -0.2042 -0.6955 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N02 mock treatment 149358.0 -7900.0 -0.2 111033.0 -17200.0 -0.53 143587.0 -2761.98881695099 -0.0685346378454233 -0.4648 -0.8076 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N03 compound treatment 182807.0 25500.0 0.59 128206.0 -51.7 0.0 150904.0 4555.01118304901 0.110353907509222 0.4042 0.672 3615279 CMLD4_000260 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N04 compound treatment 157922.0 661.0 0.02 111442.0 -16800.0 -0.52 133494.0 -12854.988816951 -0.330026598347808 -0.4818 -0.781 3615281 CMLD4_000261 O=C(NCC#CCOCc1ccccc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N05 compound treatment 156883.0 -378.0 -0.01 130973.0 2720.0 0.08 156022.0 9673.01118304901 0.230541545656445 0.1727 0.7091 3615282 CMLD4_000262 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N06 compound treatment 154847.0 -2410.0 -0.06 135367.0 7110.0 0.2 144532.0 -1816.98881695099 -0.0449452029914875 0.0551 0.2566 1965352 CMLD4_000263 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N07 compound treatment 162314.0 5050.0 0.12 137591.0 9330.0 0.26 159517.0 13168.011183049 0.310401061317706 0.402 0.9468 3615284 CMLD4_000264 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N08 compound treatment 164824.0 7560.0 0.18 117106.0 -11200.0 -0.34 148820.0 2471.01118304901 0.0602705129608425 -0.0538 -0.138 3615287 CMLD4_000265 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccn2)c3ccccc3)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N09 compound treatment 195617.0 38400.0 0.86 140789.0 12500.0 0.35 148558.0 2209.01118304901 0.0539260004566638 0.7265 0.7843 3615291 CMLD4_000266 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N10 compound treatment 167012.0 9750.0 0.24 129469.0 1210.0 0.03 145608.0 -740.988816950994 -0.0182643019104676 0.146 0.6098 3615293 CMLD4_000267 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N11 compound treatment 190953.0 33700.0 0.76 161505.0 33200.0 0.86 168555.0 22206.011183049 0.509047738262099 1.2298 0.9791 3615296 CMLD4_000268 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N12 compound treatment 144796.0 -12500.0 -0.32 131522.0 3260.0 0.09 151055.0 4706.01118304901 0.113956634905298 -0.0668 -0.188 3615298 CMLD4_000269 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N13 compound treatment 154632.0 -2630.0 -0.07 123646.0 -4610.0 -0.14 139675.0 -6673.98881695099 -0.167780369052002 -0.2137 -0.9455 3615302 CMLD4_000270 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N14 compound treatment 150791.0 -6470.0 -0.16 107100.0 -21200.0 -0.67 137190.0 -9158.98881695099 -0.232191034921204 -0.6143 -0.8469 3615304 CMLD4_000271 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N15 compound treatment 193533.0 36300.0 0.81 127160.0 -1100.0 -0.03 150223.0 3874.01118304901 0.0940621409251087 0.5063 0.6168 3615305 CMLD4_000272 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(cc6)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N16 compound treatment 130904.0 -26400.0 -0.72 103599.0 -24700.0 -0.79 126252.0 -20096.988816951 -0.529136253798619 -1.1738 -0.9872 3615307 CMLD4_000273 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N17 compound treatment 153586.0 -3670.0 -0.09 117830.0 -10400.0 -0.31 137158.0 -9190.98881695099 -0.23302755334587 -0.3699 -0.9187 3615310 CMLD4_000274 CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N18 compound treatment 138301.0 -19000.0 -0.5 139678.0 11400.0 0.32 155590.0 9241.01118304901 0.220547617318805 0.021 0.0332 3615311 CMLD4_000275 O=C(Nc1ccc2ccccc2c1)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N19 compound treatment 162444.0 5180.0 0.13 132042.0 3780.0 0.11 145528.0 -820.988816950994 -0.0202415113065965 0.1243 0.7385 3615313 CMLD4_000276 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3ccc(I)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N20 compound treatment 174084.0 16800.0 0.4 131290.0 3030.0 0.09 160703.0 14354.011183049 0.337105286301185 0.4753 0.8974 3615315 CMLD4_000277 Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N21 compound treatment 161550.0 4290.0 0.11 141127.0 12900.0 0.36 146298.0 -50.9888169509941 -0.00125395551322498 0.266 0.7156 3615317 CMLD4_000278 NCCn1c(cc(C(=O)O)c1c2ccccc2F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N22 compound treatment 174970.0 17700.0 0.42 133007.0 4750.0 0.14 158636.0 12287.011183049 0.29043567226052 0.4879 0.9247 3615319 CMLD4_000279 COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N23 mock treatment 179159.0 21900.0 0.51 148567.0 20300.0 0.55 157379.0 11030.011183049 0.261757432018385 0.7631 0.9607 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 N24 mock treatment 154702.0 -2560.0 -0.06 128104.0 -154.0 0.0 160104.0 13755.011183049 0.323642790412228 0.1471 0.4459 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O01 mock treatment 129656.0 -27600.0 -0.75 97988.0 -30300.0 -0.99 133993.0 -12355.988816951 -0.316672665334181 -1.1895 -0.9263 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O02 mock treatment 159602.0 2340.0 0.06 125559.0 -2700.0 -0.08 137851.0 -8497.98881695099 -0.214952256465033 -0.1363 -0.5769 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O03 compound treatment 153096.0 -4160.0 -0.11 147537.0 19300.0 0.52 163996.0 17647.011183049 0.410227416081418 0.4775 0.7103 3615322 CMLD4_000280 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](CC)(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O04 compound treatment 152043.0 -5220.0 -0.13 116747.0 -11500.0 -0.35 129799.0 -16549.988816951 -0.430357084232178 -0.5264 -0.9239 3615323 CMLD4_000281 CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O05 compound treatment 171171.0 13900.0 0.33 117832.0 -10400.0 -0.31 142357.0 -3991.98881695099 -0.0994605462370235 -0.0471 -0.1004 3615327 CMLD4_000282 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(O)cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O06 compound treatment 178963.0 21700.0 0.51 215769.0 87500.0 1.92 154474.0 8125.01118304901 0.19460274456984 1.5133 0.7588 3615329 CMLD4_000283 CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O07 compound treatment 159840.0 2580.0 0.06 123477.0 -4780.0 -0.14 133938.0 -12410.988816951 -0.318142295137992 -0.2284 -0.6454 3615332 CMLD4_000284 CCc1c2CC(C)Oc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O08 compound treatment 164977.0 7720.0 0.19 127401.0 -857.0 -0.02 145794.0 -554.988816950994 -0.0136713091385791 0.0863 0.4536 3615334 CMLD4_000285 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O09 compound treatment 172894.0 15600.0 0.37 129896.0 1640.0 0.05 137697.0 -8651.98881695099 -0.218961653373878 0.1158 0.2665 3615338 CMLD4_000286 c1ccc(cc1)c2c3c4ccccc4[nH]c3nc5ccccc25 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O10 compound treatment 161076.0 3820.0 0.09 122547.0 -5710.0 -0.17 137201.0 -9147.98881695099 -0.231903523685859 -0.1774 -0.5869 3615340 CMLD4_000287 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O11 compound treatment 162880.0 5620.0 0.14 141627.0 13400.0 0.37 155818.0 9469.01118304901 0.225825600736388 0.4233 0.9314 3615342 CMLD4_000288 C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O12 compound treatment 167071.0 9810.0 0.24 137550.0 9290.0 0.26 165817.0 19468.011183049 0.450029902481258 0.5475 0.9575 3615344 CMLD4_000289 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O13 compound treatment 113882.0 -43400.0 -1.25 104965.0 -23300.0 -0.74 131018.0 -15330.988816951 -0.3969726317955 -1.3777 -0.9154 3615346 CMLD4_000290 CCc1c2COCc2nc3cccc(SC)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O14 compound treatment 159220.0 1960.0 0.05 135332.0 7070.0 0.2 149670.0 3321.01118304901 0.0807796729454426 0.1902 0.86 3615347 CMLD4_000291 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O15 compound treatment 153729.0 -3530.0 -0.09 149616.0 21400.0 0.57 165406.0 19057.011183049 0.44108529953186 0.5347 0.733 1067287 CMLD4_000292 C1c2ccccc2-c3nc4ccccc4cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O16 compound treatment 160803.0 3540.0 0.09 122283.0 -5970.0 -0.18 137665.0 -8683.98881695099 -0.219795299880816 -0.1788 -0.6049 3615350 CMLD4_000293 COC(=O)[C@@H]1C=C2CCC(=O)C[C@H]2N1C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O17 compound treatment 172729.0 15500.0 0.37 121792.0 -6470.0 -0.19 146577.0 228.011183049006 0.00560229605402192 0.1049 0.2524 3615354 CMLD4_000294 CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O18 compound treatment 185962.0 28700.0 0.66 143566.0 15300.0 0.42 160561.0 14212.011183049 0.333918388968654 0.8156 0.9601 3615358 CMLD4_000295 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O19 compound treatment 162431.0 5170.0 0.13 119825.0 -8430.0 -0.25 147435.0 1086.01118304901 0.0266087763961593 -0.0573 -0.2016 3615361 CMLD4_000296 CN(C)C(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O20 compound treatment 164365.0 7100.0 0.17 124403.0 -3850.0 -0.11 145153.0 -1195.98881695099 -0.0295235711851613 0.0176 0.0838 3615364 CMLD4_000297 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O21 compound treatment 198409.0 41100.0 0.91 147414.0 19200.0 0.52 165721.0 19372.011183049 0.447942666981135 1.085 0.9507 3615366 CMLD4_000298 CC/C(=C\C1CCCCC1)/C(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O22 compound treatment 146932.0 -10300.0 -0.27 113679.0 -14600.0 -0.45 141774.0 -4574.98881695099 -0.114207555337971 -0.478 -0.8966 3615369 CMLD4_000299 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O23 mock treatment 181210.0 23900.0 0.56 159835.0 31600.0 0.82 158294.0 11945.011183049 0.282655431223194 0.9581 0.9295 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 O24 mock treatment 168138.0 10900.0 0.26 139833.0 11600.0 0.32 167767.0 21418.011183049 0.492163034386587 0.6217 0.9652 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P01 mock treatment 145287.0 -12000.0 -0.31 135349.0 7090.0 0.2 122230.0 -24118.988816951 -0.644191188932835 -0.4351 -0.5861 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P02 mock treatment 134178.0 -23100.0 -0.62 102096.0 -26200.0 -0.84 124120.0 -22228.988816951 -0.589713153278397 -1.1844 -0.9867 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P03 compound treatment 206903.0 49600.0 1.08 160223.0 32000.0 0.83 168848.0 22499.011183049 0.515305373994024 1.3975 0.9618 3615371 CMLD4_000300 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P04 compound treatment 145372.0 -11900.0 -0.31 108880.0 -19400.0 -0.61 125180.0 -21168.988816951 -0.559480287889754 -0.8509 -0.9661 3615373 CMLD4_000301 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P05 compound treatment 203775.0 46500.0 1.02 153171.0 24900.0 0.66 160631.0 14282.011183049 0.335489747140133 1.1627 0.9238 3615374 CMLD4_000302 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P06 compound treatment 174585.0 17300.0 0.41 129367.0 1110.0 0.03 130572.0 -15776.988816951 -0.409154236256356 0.0193 0.0332 3615376 CMLD4_000303 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P07 compound treatment 168615.0 11400.0 0.27 112912.0 -15300.0 -0.47 133078.0 -13270.988816951 -0.34119446235564 -0.3118 -0.4842 3615379 CMLD4_000304 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P08 compound treatment 191349.0 34100.0 0.77 143322.0 15100.0 0.41 151244.0 4895.01118304901 0.118461069153346 0.7522 0.8523 3615381 CMLD4_000305 OC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P09 compound treatment 198682.0 41400.0 0.92 158103.0 29800.0 0.78 169350.0 23001.011183049 0.526000870490564 1.2836 0.9769 3615385 CMLD4_000306 COc1ccc(cc1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P10 compound treatment 181334.0 24100.0 0.56 144252.0 16000.0 0.44 157793.0 11444.011183049 0.271227828475065 0.7325 0.9631 3615387 CMLD4_000307 CNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P11 compound treatment 178082.0 20800.0 0.49 160703.0 32400.0 0.84 156874.0 10525.011183049 0.250171864991022 0.9115 0.9083 3615389 CMLD4_000308 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P12 compound treatment 164503.0 7240.0 0.18 151093.0 22800.0 0.61 159865.0 13516.011183049 0.318257215710692 0.6384 0.8979 3615392 CMLD4_000309 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P13 compound treatment 152019.0 -5240.0 -0.13 136287.0 8030.0 0.23 135559.0 -10789.988816951 -0.275060112575819 -0.1049 -0.2759 3615395 CMLD4_000310 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C(F)(F)F)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P14 compound treatment 148919.0 -8340.0 -0.21 126119.0 -2140.0 -0.06 140476.0 -5872.98881695099 -0.147247474615104 -0.2444 -0.9161 3615397 CMLD4_000311 C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P15 compound treatment 159851.0 2590.0 0.06 140525.0 12300.0 0.34 136012.0 -10336.988816951 -0.263105671110361 0.0817 0.1877 3615399 CMLD4_000312 COC(=O)c1cc(c2ccccc2)n(CCN)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P16 mock treatment 147461.0 -9800.0 -0.25 106178.0 -22100.0 -0.7 119846.0 -26502.988816951 -0.713975440793543 -0.9612 -0.9329 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P17 compound treatment 190764.0 33500.0 0.76 150587.0 22300.0 0.6 152053.0 5704.01118304901 0.137680128093621 0.8628 0.8842 3615400 CMLD4_000313 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC(Br)(Br)Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P18 compound treatment 185090.0 27800.0 0.64 146157.0 17900.0 0.49 149454.0 3105.01118304901 0.0755786487158677 0.6943 0.8595 3615403 CMLD4_000314 CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P19 compound treatment 152685.0 -4580.0 -0.12 107055.0 -21200.0 -0.67 126792.0 -19556.988816951 -0.513938159642399 -0.7496 -0.8806 3615404 CMLD4_000315 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P20 compound treatment 187831.0 30600.0 0.7 141760.0 13500.0 0.37 144176.0 -2172.98881695099 -0.0538144982275663 0.5871 0.7404 3615405 CMLD4_000316 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCF 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P21 compound treatment 184834.0 27600.0 0.63 136756.0 8500.0 0.24 140466.0 -5882.98881695099 -0.147503135490396 0.4192 0.6041 3615409 CMLD4_000317 CC(C)(C)NC(=O)C(N(CCN1CCOCC1)C(=O)CCCNC(=O)c2ccccc2)c3ccc(I)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P22 compound treatment 200115.0 42900.0 0.95 154605.0 26300.0 0.7 150590.0 4241.01118304901 0.102850894532299 1.0075 0.8545 3615411 CMLD4_000318 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)c(F)c1F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P23 mock treatment 174763.0 17500.0 0.41 155098.0 26800.0 0.71 149389.0 3040.01118304901 0.0740120992769683 0.6909 0.8386 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2288 P24 mock treatment 183254.0 26000.0 0.6 154674.0 26400.0 0.7 153867.0 7518.01118304901 0.180413579241987 0.854 0.91 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A01 mock treatment 120337.0 -36900.0 -1.04 127048.0 -1210.0 -0.04 122580.0 -23768.988816951 -0.634046801107014 -0.9861 -0.81 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A02 mock treatment 139119.0 -18100.0 -0.48 117434.0 -10800.0 -0.33 123288.0 -23060.988816951 -0.613604029679655 -0.8199 -0.9708 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A03 compound treatment 147754.0 -9510.0 -0.24 157138.0 28900.0 0.76 145133.0 -1215.98881695099 -0.0300192585778522 0.2786 0.3501 3615415 CMLD4_000319 O=C(NCc1nc2ccccc2[nH]1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A04 compound treatment 143714.0 -13500.0 -0.35 115089.0 -13200.0 -0.4 132763.0 -13585.988816951 -0.349672241305152 -0.6375 -0.9979 3615419 CMLD4_000320 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCN3CCOCC3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A05 compound treatment 143076.0 -14200.0 -0.37 116755.0 -11500.0 -0.35 132870.0 -13478.988816951 -0.346790420258407 -0.6152 -0.9996 3615423 CMLD4_000321 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A06 compound treatment 151257.0 -6000.0 -0.15 127637.0 -621.0 -0.02 133077.0 -13271.988816951 -0.341221346791014 -0.2955 -0.7897 3615427 CMLD4_000322 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A07 compound treatment 153360.0 -3900.0 -0.1 133875.0 5620.0 0.16 136539.0 -9809.98881695099 -0.249244799315592 -0.1086 -0.348 3615430 CMLD4_000323 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A08 compound treatment 162805.0 5540.0 0.14 130397.0 2140.0 0.06 150634.0 4285.01118304901 0.103903188686688 0.1741 0.957 3615433 CMLD4_000324 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccc(OC)cc34)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A09 compound treatment 160728.0 3470.0 0.09 133706.0 5450.0 0.15 149577.0 3228.01118304901 0.0785412358316774 0.1842 0.9512 3615437 CMLD4_000325 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A10 compound treatment 151911.0 -5350.0 -0.14 115240.0 -13000.0 -0.4 156239.0 9890.01118304901 0.235551332761575 -0.1717 -0.3566 3615439 CMLD4_000326 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A11 compound treatment 167775.0 10500.0 0.25 142028.0 13800.0 0.38 156481.0 10132.011183049 0.241130175499871 0.5054 0.9777 3615442 CMLD4_000327 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A12 compound treatment 168193.0 10900.0 0.26 146528.0 18300.0 0.5 158290.0 11941.011183049 0.282564335343666 0.6021 0.9569 3615445 CMLD4_000328 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A13 compound treatment 125805.0 -31500.0 -0.87 112156.0 -16100.0 -0.5 128559.0 -17789.988816951 -0.464609671602792 -1.0568 -0.9578 3615448 CMLD4_000329 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A14 compound treatment 142906.0 -14400.0 -0.37 116428.0 -11800.0 -0.36 128810.0 -17538.988816951 -0.457652237383052 -0.6879 -0.9941 3615452 CMLD4_000330 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccncc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A15 compound treatment 140012.0 -17200.0 -0.45 131678.0 3420.0 0.1 127066.0 -19282.988816951 -0.506248707732102 -0.4979 -0.7246 3615456 CMLD4_000331 CC(Cc1ccccc1)C(=O)N2CCN(C)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A16 compound treatment 152063.0 -5200.0 -0.13 124035.0 -4220.0 -0.12 136396.0 -9952.98881695099 -0.253000990788449 -0.294 -0.9447 3615458 CMLD4_000332 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)/c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A17 compound treatment 138685.0 -18600.0 -0.49 119154.0 -9100.0 -0.27 132378.0 -13970.988816951 -0.360059051868864 -0.6495 -0.9727 3615462 CMLD4_000333 CC(Cc1ccccc1)C(=O)NCc2cc(C)n(C)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A18 compound treatment 151802.0 -5460.0 -0.14 129894.0 1640.0 0.05 147140.0 791.011183049006 0.0193995669503221 -0.0415 -0.2811 3615463 CMLD4_000334 CCCCCCN(C(C(=O)NCCCC)c1cccc(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A19 compound treatment 146825.0 -10400.0 -0.27 126938.0 -1320.0 -0.04 138804.0 -7544.98881695099 -0.190233552838724 -0.2873 -0.8664 3615465 CMLD4_000335 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(cc3)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A20 compound treatment 153504.0 -3760.0 -0.09 126681.0 -1580.0 -0.05 138610.0 -7738.98881695099 -0.195252585947894 -0.194 -0.8745 3615469 CMLD4_000336 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C(C)(C)C)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A21 compound treatment 164439.0 7180.0 0.18 130923.0 2670.0 0.08 144043.0 -2305.98881695099 -0.0571333865849926 0.1124 0.5632 3615472 CMLD4_000337 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nn(nc3C)c4ccccc4)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A22 compound treatment 150618.0 -6640.0 -0.17 132810.0 4550.0 0.13 145124.0 -1224.98881695099 -0.0302423392171104 -0.0401 -0.1861 3615476 CMLD4_000338 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C(C)(C)C)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A23 mock treatment 152739.0 -4520.0 -0.11 128537.0 279.0 0.01 150012.0 3663.01118304901 0.088999755914123 -0.01 -0.0687 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 A24 mock treatment 167863.0 10600.0 0.26 127807.0 -451.0 -0.01 154244.0 7895.01118304901 0.189232749901942 0.2496 0.783 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B01 mock treatment 157028.0 -233.0 -0.01 115600.0 -12700.0 -0.39 131840.0 -14508.988816951 -0.374620027854192 -0.4423 -0.8226 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B02 mock treatment 151137.0 -6120.0 -0.16 113824.0 -14400.0 -0.44 136704.0 -9644.98881695099 -0.244915272531467 -0.487 -0.9197 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B03 compound treatment 195668.0 38400.0 0.86 130509.0 2250.0 0.06 169842.0 23493.011183049 0.536451849605715 0.8424 0.8309 3615478 CMLD4_000339 CCCCNC(=O)C(N(Cc1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B04 compound treatment 154828.0 -2430.0 -0.06 118231.0 -10000.0 -0.3 143105.0 -3243.98881695099 -0.0806234780512101 -0.2564 -0.8042 3615481 CMLD4_000340 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B05 compound treatment 201210.0 43900.0 0.97 143713.0 15500.0 0.42 155707.0 9358.01118304901 0.223257009337761 0.9322 0.8636 3615485 CMLD4_000341 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C4CCCCC4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B06 compound treatment 151078.0 -6180.0 -0.16 130868.0 2610.0 0.08 142143.0 -4205.98881695099 -0.104867030318052 -0.108 -0.5311 3615486 CMLD4_000342 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B07 compound treatment 164223.0 6960.0 0.17 127836.0 -422.0 -0.01 141279.0 -5069.98881695099 -0.126773705453455 0.0179 0.0843 3615488 CMLD4_000343 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B08 compound treatment 168658.0 11400.0 0.27 129109.0 851.0 0.02 154184.0 7835.01118304901 0.187830586756485 0.2813 0.8429 3615489 CMLD4_000344 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B09 compound treatment 170286.0 13000.0 0.31 137697.0 9440.0 0.26 164002.0 17653.011183049 0.41035929387835 0.5701 0.9834 3615493 CMLD4_000345 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B10 compound treatment 171683.0 14400.0 0.34 130505.0 2250.0 0.06 162058.0 15709.011183049 0.367374274571069 0.4484 0.883 3615495 CMLD4_000346 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B11 compound treatment 189202.0 31900.0 0.73 153297.0 25000.0 0.66 160819.0 14470.011183049 0.339706575648584 0.9992 0.9594 3615498 CMLD4_000347 CC(=O)N1CC=CC1(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B12 compound treatment 155195.0 -2070.0 -0.05 130972.0 2710.0 0.08 164075.0 17726.011183049 0.411963416806082 0.2529 0.5987 3615500 CMLD4_000348 COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B13 compound treatment 162504.0 5240.0 0.13 127232.0 -1030.0 -0.03 131327.0 -15021.988816951 -0.388555041847625 -0.1673 -0.4076 3615504 CMLD4_000349 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B14 compound treatment 155048.0 -2210.0 -0.06 110621.0 -17600.0 -0.55 139780.0 -6568.98881695099 -0.165082494672661 -0.4439 -0.7717 3615505 CMLD4_000350 COC(=O)CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B15 compound treatment 179243.0 22000.0 0.51 117169.0 -11100.0 -0.34 149211.0 2862.01118304901 0.0697187807251387 0.1431 0.2316 3615507 CMLD4_000351 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B16 compound treatment 165693.0 8430.0 0.21 87686.0 -40600.0 -1.39 132979.0 -13369.988816951 -0.343856921393338 -0.8828 -0.6102 3615512 CMLD4_000352 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)S(=O)(=O)C)/C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B17 compound treatment 181456.0 24200.0 0.56 132074.0 3820.0 0.11 155491.0 9142.01118304901 0.218253483702061 0.5136 0.8381 3615515 CMLD4_000353 COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B18 mock treatment 150478.0 -6780.0 -0.17 131032.0 2770.0 0.08 150281.0 3932.01118304901 0.0954524867569652 0.0014 0.0065 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B19 compound treatment 172372.0 15100.0 0.36 134987.0 6730.0 0.19 145768.0 -580.988816950994 -0.0143130027355115 0.3098 0.7595 3615517 CMLD4_000354 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCc4cc(F)cc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B20 mock treatment 165402.0 8140.0 0.2 123482.0 -4780.0 -0.14 151306.0 4957.01118304901 0.119937519585668 0.1022 0.3767 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B21 compound treatment 174398.0 17100.0 0.41 132362.0 4100.0 0.12 151439.0 5090.01118304901 0.12310275548294 0.3734 0.8478 3615521 CMLD4_000355 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B22 mock treatment 170056.0 12800.0 0.31 131233.0 2980.0 0.09 159605.0 13256.011183049 0.312389290241134 0.407 0.9119 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B23 mock treatment 172952.0 15700.0 0.37 154825.0 26600.0 0.7 169325.0 22976.011183049 0.525468994606507 0.9241 0.9699 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 B24 mock treatment 151249.0 -6010.0 -0.15 131304.0 3050.0 0.09 157611.0 11262.011183049 0.267067555818022 0.1165 0.3642 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C01 mock treatment 110751.0 -46500.0 -1.35 100102.0 -28200.0 -0.91 134334.0 -12014.988816951 -0.307573346175244 -1.4867 -0.8946 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C02 mock treatment 147149.0 -10100.0 -0.26 123143.0 -5110.0 -0.15 138436.0 -7912.98881695099 -0.199759789444947 -0.353 -0.9769 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C03 compound treatment 148305.0 -8960.0 -0.23 143482.0 15200.0 0.42 149880.0 3531.01118304901 0.0858292494596548 0.1584 0.3267 3615523 CMLD4_000356 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](N)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C04 compound treatment 152878.0 -4380.0 -0.11 122201.0 -6060.0 -0.18 141466.0 -4882.98881695099 -0.122021609651756 -0.2383 -0.9766 3615526 CMLD4_000357 CNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C05 compound treatment 163468.0 6210.0 0.15 118776.0 -9480.0 -0.29 151304.0 4955.01118304901 0.119889901356844 -0.0078 -0.0226 3615529 CMLD4_000358 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cc(C)on2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C06 compound treatment 167732.0 10500.0 0.25 135217.0 6960.0 0.2 151269.0 4920.01118304901 0.119056483029109 0.3285 0.9605 3615533 CMLD4_000359 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC3CC3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C07 compound treatment 161450.0 4190.0 0.1 137359.0 9100.0 0.26 155469.0 9120.01118304901 0.217743480493725 0.3328 0.9476 3615535 CMLD4_000360 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C08 compound treatment 157955.0 694.0 0.02 117912.0 -10300.0 -0.31 125973.0 -20375.988816951 -0.537011411330628 -0.4804 -0.773 3615539 CMLD4_000361 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCO)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C09 compound treatment 182397.0 25100.0 0.58 145011.0 16800.0 0.46 143650.0 -2698.98881695099 -0.0669574142814974 0.5618 0.7554 3615542 CMLD4_000362 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C10 compound treatment 145978.0 -11300.0 -0.29 114917.0 -13300.0 -0.41 138242.0 -8106.98881695099 -0.204791314423303 -0.5219 -0.964 3615543 CMLD4_000363 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C11 compound treatment 194332.0 37100.0 0.83 172808.0 44600.0 1.11 189884.0 43535.011183049 0.937349764858423 1.6614 0.9929 3615547 CMLD4_000364 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C12 compound treatment 166991.0 9730.0 0.24 147352.0 19100.0 0.52 160735.0 14386.011183049 0.337823071112307 0.6298 0.9524 3615552 CMLD4_000365 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)/c5cccnc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C13 compound treatment 127000.0 -30300.0 -0.83 106161.0 -22100.0 -0.7 104504.0 -41844.988816951 -1.1938002903144 -1.5734 -0.9746 3615555 CMLD4_000366 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C14 compound treatment 159622.0 2360.0 0.06 133497.0 5240.0 0.15 153463.0 7114.01118304901 0.17093921065605 0.2186 0.9329 3615559 CMLD4_000367 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccccc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C15 compound treatment 162648.0 5390.0 0.13 166716.0 38500.0 0.98 156347.0 9998.01118304901 0.238042119568197 0.7775 0.767 3615563 CMLD4_000368 CC(Cc1ccccc1)C(=O)N(C)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C16 compound treatment 155544.0 -1720.0 -0.04 118988.0 -9270.0 -0.28 140385.0 -5963.98881695099 -0.149574620559093 -0.2721 -0.8524 3615565 CMLD4_000369 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C17 compound treatment 155974.0 -1290.0 -0.03 115536.0 -12700.0 -0.39 147744.0 1395.01118304901 0.0341452332215784 -0.2228 -0.5703 3615568 CMLD4_000370 CC(Cc1ccccc1)C(=O)NCc2nn(nc2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C18 compound treatment 170089.0 12800.0 0.31 139277.0 11000.0 0.31 149903.0 3554.01118304901 0.0863818811297738 0.405 0.9133 3615570 CMLD4_000371 CCCCCCN(C(C)C(=O)NCCCC)C(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C19 compound treatment 159450.0 2190.0 0.05 126600.0 -1660.0 -0.05 151958.0 5609.01118304901 0.13542843314217 0.0816 0.5306 3615571 CMLD4_000372 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C20 compound treatment 148587.0 -8670.0 -0.22 112703.0 -15600.0 -0.48 128472.0 -17876.988816951 -0.467024075038502 -0.6748 -0.9568 3615573 CMLD4_000373 CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2CC2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C21 compound treatment 182937.0 25700.0 0.59 143593.0 15300.0 0.42 150606.0 4257.01118304901 0.103233581549826 0.6456 0.878 3615575 CMLD4_000374 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C22 compound treatment 155834.0 -1430.0 -0.04 124207.0 -4050.0 -0.12 147343.0 994.011183049006 0.0243619720502076 -0.0755 -0.5946 3615579 CMLD4_000375 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3cccc(c3)[N+](=O)[O-])C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C23 mock treatment 216284.0 59000.0 1.25 190456.0 62200.0 1.47 191610.0 45261.011183049 0.969755746410962 2.1277 0.9866 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 C24 mock treatment 157227.0 -33.6 0.0 140747.0 12500.0 0.35 156154.0 9805.01118304901 0.233589793708407 0.3343 0.8003 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D01 mock treatment 148540.0 -8720.0 -0.22 147029.0 18800.0 0.51 129196.0 -17152.988816951 -0.446976628613423 -0.0931 -0.1305 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D02 mock treatment 142227.0 -15000.0 -0.39 119441.0 -8820.0 -0.26 133790.0 -12558.988816951 -0.322099696377303 -0.5657 -0.9873 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D03 compound treatment 161070.0 3810.0 0.09 165858.0 37600.0 0.96 158322.0 11973.011183049 0.283293038281018 0.7705 0.7684 3615581 CMLD4_000376 CCCCNC(=O)C(N(CCc1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D04 compound treatment 148899.0 -8360.0 -0.21 106083.0 -22200.0 -0.7 127663.0 -18685.988816951 -0.489546110343415 -0.8116 -0.9199 3615583 CMLD4_000377 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D05 compound treatment 198929.0 41700.0 0.92 145308.0 17100.0 0.47 142816.0 -3532.98881695099 -0.087890334622399 0.7505 0.7238 3615587 CMLD4_000378 CC(C)CC1(C=CCN1C(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D06 compound treatment 179684.0 22400.0 0.52 139682.0 11400.0 0.32 138979.0 -7369.98881695099 -0.185711707687397 0.3787 0.5916 3615590 CMLD4_000379 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D07 compound treatment 142826.0 -14400.0 -0.38 110125.0 -18100.0 -0.56 114500.0 -31848.988816951 -0.87495194997761 -1.0487 -0.947 3615591 CMLD4_000380 CNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D08 compound treatment 192813.0 35600.0 0.8 134772.0 6510.0 0.18 155950.0 9601.01118304901 0.228877790487419 0.7008 0.8219 3615593 CMLD4_000381 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D09 compound treatment 177041.0 19800.0 0.47 132500.0 4240.0 0.12 135012.0 -11336.988816951 -0.289544570047581 0.1715 0.3055 3615596 CMLD4_000382 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D10 compound treatment 170313.0 13100.0 0.31 133593.0 5340.0 0.15 142820.0 -3528.98881695099 -0.0877896600388016 0.2177 0.6067 3615598 CMLD4_000383 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D11 compound treatment 176024.0 18800.0 0.44 157930.0 29700.0 0.78 153892.0 7543.01118304901 0.18099906176777 0.8078 0.8866 3615601 CMLD4_000384 COCCNC(=O)C1(C)C=CCN1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D12 compound treatment 159787.0 2530.0 0.06 132563.0 4310.0 0.12 143994.0 -2354.98881695099 -0.0583568711977466 0.0734 0.4901 3615603 CMLD4_000385 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccc(cc3)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D13 compound treatment 148275.0 -8990.0 -0.23 140565.0 12300.0 0.34 138655.0 -7693.98881695099 -0.194087791662743 -0.0479 -0.1053 3615607 CMLD4_000386 COC(=O)N1CC=CC1(C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D14 compound treatment 138289.0 -19000.0 -0.5 114630.0 -13600.0 -0.42 126156.0 -20192.988816951 -0.531844227664533 -0.8378 -0.995 3615609 CMLD4_000387 COC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccc(cc3)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D15 compound treatment 161763.0 4500.0 0.11 140802.0 12500.0 0.35 142888.0 -3460.98881695099 -0.0860786015153526 0.2151 0.5735 3615611 CMLD4_000388 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D16 compound treatment 145995.0 -11300.0 -0.29 113278.0 -15000.0 -0.46 121832.0 -24516.988816951 -0.655757927441294 -0.8126 -0.9531 3615615 CMLD4_000389 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D17 compound treatment 183472.0 26200.0 0.61 131416.0 3160.0 0.09 135869.0 -10479.988816951 -0.266875377421416 0.2478 0.371 3615617 CMLD4_000390 CN(C)c1ccc(CNC(=O)C2(C)C=CCN2C(=O)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D18 mock treatment 169442.0 12200.0 0.29 121881.0 -6380.0 -0.19 127455.0 -18893.988816951 -0.495357457983382 -0.2263 -0.3735 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D19 compound treatment 146594.0 -10700.0 -0.28 105524.0 -22700.0 -0.72 112556.0 -33792.988816951 -0.935086534419951 -1.1152 -0.9196 3615619 CMLD4_000391 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D20 mock treatment 181692.0 24400.0 0.57 132719.0 4460.0 0.13 136900.0 -9448.98881695099 -0.239778629611612 0.2626 0.4176 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D21 compound treatment 191134.0 33900.0 0.77 142127.0 13900.0 0.38 141090.0 -5258.98881695099 -0.131582665654667 0.5873 0.6778 3615623 CMLD4_000392 COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D22 mock treatment 187872.0 30600.0 0.7 144614.0 16400.0 0.45 144483.0 -1865.98881695099 -0.0461647389988279 0.635 0.7643 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D23 mock treatment 175193.0 17900.0 0.42 153218.0 25000.0 0.66 162873.0 16524.011183049 0.385458156816731 0.8501 0.9702 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 D24 mock treatment 171878.0 14600.0 0.35 146370.0 18100.0 0.49 157232.0 10883.011183049 0.258388806878957 0.635 0.9672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E01 mock treatment 142542.0 -14700.0 -0.38 91008.0 -37200.0 -1.26 118159.0 -28189.988816951 -0.764092724911617 -1.3892 -0.9134 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E02 mock treatment 139751.0 -17500.0 -0.46 125235.0 -3020.0 -0.09 139315.0 -7033.98881695099 -0.177044705746774 -0.4199 -0.8361 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E03 compound treatment 132338.0 -24900.0 -0.67 121142.0 -7120.0 -0.21 125091.0 -21257.988816951 -0.562009932082424 -0.8356 -0.9262 3615628 CMLD4_000393 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E04 compound treatment 146770.0 -10500.0 -0.27 126321.0 -1940.0 -0.06 144805.0 -1543.98881695099 -0.0381578627222054 -0.2108 -0.756 3615630 CMLD4_000394 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCCN3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E05 compound treatment 151818.0 -5440.0 -0.14 124891.0 -3370.0 -0.1 139852.0 -6496.98881695099 -0.163233624072201 -0.2311 -0.9809 3615633 CMLD4_000395 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cnccn2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E06 compound treatment 148870.0 -8390.0 -0.21 132681.0 4420.0 0.13 151736.0 5387.01118304901 0.13016121372973 0.0241 0.0856 3615635 CMLD4_000396 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E07 compound treatment 149720.0 -7540.0 -0.19 133573.0 5320.0 0.15 144188.0 -2160.98881695099 -0.053515193212454 -0.0547 -0.2183 3615638 CMLD4_000397 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)nn2C)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E08 compound treatment 151053.0 -6210.0 -0.16 131946.0 3690.0 0.11 170260.0 23911.011183049 0.545306572593373 0.2847 0.493 3615641 CMLD4_000398 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E09 compound treatment 155747.0 -1510.0 -0.04 127668.0 -590.0 -0.02 146868.0 519.011183049006 0.01274009505546 -0.0244 -0.5616 3615645 CMLD4_000399 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cc(C)nn2C)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E10 compound treatment 146131.0 -11100.0 -0.29 103787.0 -24500.0 -0.78 123074.0 -23274.988816951 -0.61977210354151 -0.9753 -0.9392 3615647 CMLD4_000400 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nn(nc3C)c4ccccc4)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E11 compound treatment 158730.0 1470.0 0.04 130225.0 1970.0 0.06 153083.0 6734.01118304901 0.162005319423559 0.1473 0.8396 3615651 CMLD4_000401 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E12 compound treatment 158533.0 1270.0 0.03 114850.0 -13400.0 -0.41 145373.0 -975.988816950994 -0.0240753176877531 -0.2322 -0.5641 3615655 CMLD4_000402 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E13 compound treatment 103551.0 -53700.0 -1.6 90423.0 -37800.0 -1.28 109972.0 -36376.988816951 -1.01638914131256 -2.2528 -0.9833 3615658 CMLD4_000403 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E14 compound treatment 142429.0 -14800.0 -0.39 134927.0 6670.0 0.19 144268.0 -2080.98881695099 -0.0515204332104484 -0.1444 -0.3327 3615660 CMLD4_000404 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E15 compound treatment 134501.0 -22800.0 -0.61 111001.0 -17300.0 -0.54 126721.0 -19627.988816951 -0.515933112863758 -0.9594 -0.9973 3615663 CMLD4_000405 CC(Cc1ccccc1)C(=O)NCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E16 compound treatment 150414.0 -6850.0 -0.17 131284.0 3030.0 0.09 147196.0 847.011183049006 0.020769164237815 -0.0386 -0.1968 3615666 CMLD4_000406 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/c5cccnc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E17 compound treatment 157784.0 523.0 0.01 122032.0 -6230.0 -0.19 145591.0 -757.988816950994 -0.0186843718463029 -0.1101 -0.5905 3615670 CMLD4_000407 CC(Cc1ccccc1)C(=O)NCc2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E18 compound treatment 153462.0 -3800.0 -0.1 142258.0 14000.0 0.39 158753.0 12404.011183049 0.293093501554042 0.3368 0.6816 3615672 CMLD4_000408 CCCCCCN(C(C1CCCCC1)C(=O)NCCCC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E19 compound treatment 155023.0 -2240.0 -0.06 131540.0 3280.0 0.09 153523.0 7174.01118304901 0.172347841693129 0.1214 0.5943 3615674 CMLD4_000409 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E20 compound treatment 146596.0 -10700.0 -0.27 134304.0 6050.0 0.17 162444.0 16095.011183049 0.37595053284744 0.1574 0.3171 3615678 CMLD4_000410 COC(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E21 compound treatment 150966.0 -6290.0 -0.16 130289.0 2030.0 0.06 155623.0 9274.01118304901 0.221312008388768 0.0691 0.2475 3615679 CMLD4_000411 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E22 compound treatment 138716.0 -18500.0 -0.49 115660.0 -12600.0 -0.38 123360.0 -22988.988816951 -0.611530917703157 -0.8578 -0.9828 3615683 CMLD4_000412 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E23 mock treatment 163982.0 6720.0 0.16 129257.0 999.0 0.03 143625.0 -2723.98881695099 -0.0675832178497678 0.0725 0.4029 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 E24 mock treatment 161645.0 4380.0 0.11 127819.0 -439.0 -0.01 142508.0 -3840.98881695099 -0.0956503235775984 -3.0E-4 -0.0019 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F01 mock treatment 134480.0 -22800.0 -0.61 120161.0 -8100.0 -0.24 121929.0 -24419.988816951 -0.65293583862875 -0.8696 -0.9387 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F02 mock treatment 132691.0 -24600.0 -0.66 108053.0 -20200.0 -0.63 118872.0 -27476.988816951 -0.742835636612189 -1.1779 -0.9977 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F03 compound treatment 152213.0 -5050.0 -0.13 150628.0 22400.0 0.6 136890.0 -9458.98881695099 -0.24004053755916 0.1336 0.203 3615684 CMLD4_000413 CCCCNC(=O)C(N(CCc1ccccn1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F04 compound treatment 155967.0 -1290.0 -0.03 122105.0 -6150.0 -0.18 129035.0 -17313.988816951 -0.451425897612247 -0.3849 -0.7885 3615687 CMLD4_000414 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F05 compound treatment 150982.0 -6280.0 -0.16 120401.0 -7860.0 -0.23 132022.0 -14326.988816951 -0.369688122836265 -0.4413 -0.9465 3615690 CMLD4_000415 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F06 compound treatment 154389.0 -2870.0 -0.07 128254.0 -3.73 0.0 137225.0 -9123.98881695099 -0.231276300967457 -0.1753 -0.7235 3615692 CMLD4_000416 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F07 compound treatment 158391.0 1130.0 0.03 127011.0 -1250.0 -0.04 148428.0 2079.01118304901 0.0507739435723346 0.0245 0.3585 3615694 CMLD4_000417 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCCc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F08 compound treatment 157141.0 -120.0 0.0 136318.0 8060.0 0.23 133142.0 -13206.988816951 -0.339474244137776 -0.0666 -0.1631 3615696 CMLD4_000418 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F09 compound treatment 158046.0 785.0 0.02 136750.0 8490.0 0.24 156031.0 9682.01118304901 0.230749461705287 0.2824 0.8489 3615700 CMLD4_000419 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F10 compound treatment 170393.0 13100.0 0.31 140705.0 12400.0 0.35 158280.0 11931.011183049 0.282336585628023 0.5442 0.9967 3615701 CMLD4_000420 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F11 compound treatment 166508.0 9250.0 0.22 129983.0 1730.0 0.05 165693.0 19344.011183049 0.447333658840112 0.4165 0.8282 3615704 CMLD4_000421 CC(=O)N1CC=CC1(C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F12 compound treatment 165273.0 8010.0 0.2 132600.0 4340.0 0.12 151710.0 5361.01118304901 0.129543840151792 0.259 0.9775 3615706 CMLD4_000422 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F13 compound treatment 124695.0 -32600.0 -0.9 140261.0 12000.0 0.33 125069.0 -21279.988816951 -0.562635484492738 -0.6533 -0.5862 3615709 CMLD4_000423 COC(=O)N1CC=CC1(C)C(=O)NCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F14 compound treatment 145929.0 -11300.0 -0.29 113664.0 -14600.0 -0.45 123993.0 -22355.988816951 -0.593350763744614 -0.7703 -0.964 3615712 CMLD4_000424 COC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F15 compound treatment 134448.0 -22800.0 -0.61 114764.0 -13500.0 -0.41 122646.0 -23702.988816951 -0.632136720728979 -0.9563 -0.9843 3615713 CMLD4_000425 COC(=O)[C@]1(Cc2ccccc2)N[C@H](C)C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F16 compound treatment 149422.0 -7840.0 -0.2 119291.0 -8970.0 -0.27 126099.0 -20249.988816951 -0.533452959316059 -0.5791 -0.9189 3615717 CMLD4_000426 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F17 compound treatment 150946.0 -6310.0 -0.16 117215.0 -11000.0 -0.33 137818.0 -8530.98881695099 -0.215811060882779 -0.4104 -0.9562 3615721 CMLD4_000427 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F18 mock treatment 131891.0 -25400.0 -0.69 107833.0 -20400.0 -0.64 129666.0 -16682.988816951 -0.434016732332188 -1.0174 -0.9829 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F19 compound treatment 153787.0 -3470.0 -0.09 133803.0 5550.0 0.16 152152.0 5803.01118304901 0.140025169426005 0.1213 0.5313 3615723 CMLD4_000428 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F20 mock treatment 146115.0 -11100.0 -0.29 123737.0 -4520.0 -0.13 124995.0 -21353.988816951 -0.564740334670656 -0.5693 -0.8789 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F21 compound treatment 164319.0 7060.0 0.17 141780.0 13500.0 0.37 159590.0 13241.011183049 0.312050464952296 0.4954 0.9593 3615726 CMLD4_000429 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F22 mock treatment 165449.0 8190.0 0.2 134661.0 6400.0 0.18 150708.0 4359.01118304901 0.105672282012165 0.2809 0.9701 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F23 mock treatment 152740.0 -4520.0 -0.11 125004.0 -3250.0 -0.1 146708.0 359.011183049006 0.00881721601285224 -0.1161 -0.7777 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 F24 mock treatment 165703.0 8440.0 0.21 127432.0 -826.0 -0.02 152453.0 6104.01118304901 0.14714589370573 0.1896 0.7473 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G01 mock treatment 152642.0 -4620.0 -0.12 114591.0 -13700.0 -0.42 132342.0 -14006.988816951 -0.361031700325831 -0.5173 -0.9162 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G02 mock treatment 144094.0 -13200.0 -0.34 673132.0 545000.0 5.35 128246.0 -18102.988816951 -0.473302873768342 2.6183 0.4865 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G03 compound treatment 158786.0 1530.0 0.04 121298.0 -6960.0 -0.21 147418.0 1069.01118304901 0.0261937077541448 -0.0828 -0.3895 3615730 CMLD4_000430 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cc(C)on2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G04 compound treatment 170403.0 13100.0 0.32 98729.0 -29500.0 -0.96 145745.0 -603.988816950994 -0.0148807461947874 -0.3833 -0.3778 3615732 CMLD4_000431 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCO)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G05 compound treatment 166273.0 9010.0 0.22 118549.0 -9710.0 -0.29 139423.0 -6925.98881695099 -0.174263047348708 -0.1431 -0.3537 3615736 CMLD4_000432 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cc(C)nn2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G06 compound treatment 149607.0 -7650.0 -0.2 127824.0 -434.0 -0.01 144572.0 -1776.98881695099 -0.0439499559202379 -0.1455 -0.7248 3615739 CMLD4_000433 CNC(=O)[C@H](C)/C=C(\I)/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G07 compound treatment 158917.0 1660.0 0.04 129735.0 1480.0 0.04 149796.0 3447.01118304901 0.0838102430921056 0.0967 0.9426 3615744 CMLD4_000434 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G08 compound treatment 173052.0 15800.0 0.38 127522.0 -736.0 -0.02 149950.0 3601.01118304901 0.0875109160565017 0.2551 0.6602 3615747 CMLD4_000435 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G09 compound treatment 167798.0 10500.0 0.25 150834.0 22600.0 0.6 148965.0 2616.01118304901 0.0637771462453724 0.5328 0.8086 3615751 CMLD4_000436 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G10 compound treatment 168602.0 11300.0 0.27 137696.0 9440.0 0.26 149005.0 2656.01118304901 0.0647439120794299 0.348 0.9017 3615753 CMLD4_000437 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G11 compound treatment 175592.0 18300.0 0.43 146191.0 17900.0 0.49 168435.0 22086.011183049 0.506481673743548 0.8241 0.9979 3615756 CMLD4_000438 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)C)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G12 compound treatment 154587.0 -2670.0 -0.07 133065.0 4810.0 0.14 157479.0 11130.011183049 0.264047230362793 0.1928 0.632 3615759 CMLD4_000439 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC3CC3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G13 compound treatment 145984.0 -11300.0 -0.29 117814.0 -10400.0 -0.32 133282.0 -13066.988816951 -0.33571391244354 -0.5442 -0.9983 3615762 CMLD4_000440 COC(=O)C1CC1C(NC(=O)[C@@H]2CCCN2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G14 compound treatment 145384.0 -11900.0 -0.31 108143.0 -20100.0 -0.63 131933.0 -14415.988816951 -0.372099101530978 -0.7569 -0.9523 3615765 CMLD4_000441 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G15 compound treatment 169814.0 12600.0 0.3 121725.0 -6530.0 -0.19 149426.0 3077.01118304901 0.0749039083922969 0.1051 0.2869 3615769 CMLD4_000442 CC(Cc1ccccc1)C(=O)NCCc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G16 compound treatment 165471.0 8210.0 0.2 109717.0 -18500.0 -0.58 145385.0 -963.988816950994 -0.0237783671676934 -0.2323 -0.3794 3615771 CMLD4_000443 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G17 compound treatment 171009.0 13700.0 0.33 117339.0 -10900.0 -0.33 139069.0 -7279.98881695099 -0.183388264511758 -0.1066 -0.2128 3615775 CMLD4_000444 CC(Cc1ccccc1)C(=O)N(C)Cc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G18 compound treatment 166560.0 9300.0 0.23 135226.0 6970.0 0.2 162356.0 16007.011183049 0.373997128347214 0.46 0.9599 3615777 CMLD4_000445 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2c3ccccc3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G19 compound treatment 167529.0 10300.0 0.25 135049.0 6790.0 0.19 159528.0 13179.011183049 0.310649649791034 0.4337 0.9819 3615779 CMLD4_000446 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G20 compound treatment 177875.0 20600.0 0.48 133944.0 5690.0 0.16 160943.0 14594.011183049 0.342485187003539 0.5704 0.9283 3615783 CMLD4_000447 COC(=O)CCCCCN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G21 compound treatment 159450.0 2190.0 0.05 116170.0 -12100.0 -0.37 133747.0 -12601.988816951 -0.323250237312342 -0.3675 -0.7463 3615784 CMLD4_000448 CC(Cc1ccccc1)C(=O)NCC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G22 compound treatment 174466.0 17200.0 0.41 149471.0 21200.0 0.57 151397.0 5048.01118304901 0.122103500184444 0.6353 0.8925 3615786 CMLD4_000449 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(Cl)cc3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G23 mock treatment 168152.0 10900.0 0.26 139225.0 11000.0 0.31 155031.0 8682.01118304901 0.207574937953309 0.4482 0.9881 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 G24 mock treatment 148657.0 -8600.0 -0.22 134915.0 6660.0 0.19 164303.0 17954.011183049 0.41696891449328 0.2223 0.4378 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H01 mock treatment 141215.0 -16000.0 -0.42 107474.0 -20800.0 -0.65 116821.0 -29527.988816951 -0.80428445038616 -1.0851 -0.9697 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H02 mock treatment 151058.0 -6200.0 -0.16 124273.0 -3980.0 -0.12 135177.0 -11171.988816951 -0.285169691335311 -0.3235 -0.9339 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H03 compound treatment 190001.0 32700.0 0.74 162321.0 34100.0 0.88 166571.0 20222.011183049 0.466380854235062 1.2046 0.9711 3615788 CMLD4_000450 CCCCNC(=O)C(N(CCc1c[nH]c2ccccc12)C(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C)c7ccc(OCC(=O)OC)c(c7)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H04 compound treatment 155444.0 -1820.0 -0.05 109902.0 -18400.0 -0.57 139604.0 -6744.98881695099 -0.169605725939901 -0.4546 -0.7595 3615789 CMLD4_000451 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H05 compound treatment 169424.0 12200.0 0.29 117112.0 -11100.0 -0.34 135217.0 -11131.988816951 -0.284109858389604 -0.19 -0.359 3615793 CMLD4_000452 COC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H06 compound treatment 169756.0 12500.0 0.3 145723.0 17500.0 0.48 159029.0 12680.011183049 0.299355531251818 0.6209 0.9742 3615794 CMLD4_000453 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H07 compound treatment 149776.0 -7480.0 -0.19 113134.0 -15100.0 -0.47 128460.0 -17888.988816951 -0.467357211994803 -0.6488 -0.9449 3615796 CMLD4_000454 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2ccc(C)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H08 compound treatment 171639.0 14400.0 0.34 127609.0 -649.0 -0.02 151173.0 4824.01118304901 0.116769570637184 0.2549 0.7014 3615798 CMLD4_000455 COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H09 compound treatment 177758.0 20500.0 0.48 137054.0 8800.0 0.25 149070.0 2721.01118304901 0.0663143709010715 0.4588 0.8418 3615801 CMLD4_000456 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H10 compound treatment 158294.0 1030.0 0.03 121807.0 -6450.0 -0.19 145618.0 -730.988816950994 -0.0180172238895555 -0.1063 -0.547 3615803 CMLD4_000457 COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H11 compound treatment 195295.0 38000.0 0.85 148157.0 19900.0 0.54 193684.0 47335.011183049 1.00828182848766 1.3835 0.9713 3615807 CMLD4_000458 CC(=O)N1CC=CC1(C)C(=O)NCC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H12 compound treatment 165300.0 8040.0 0.2 146346.0 18100.0 0.49 165763.0 19414.011183049 0.448855983452434 0.6561 0.9454 3615809 CMLD4_000459 CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H13 compound treatment 147685.0 -9580.0 -0.25 118959.0 -9300.0 -0.28 128773.0 -17575.988816951 -0.458677065337405 -0.5683 -0.9618 3615813 CMLD4_000460 COC(=O)N1CC=CC1(C)C(=O)NCC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H14 compound treatment 153518.0 -3740.0 -0.09 146236.0 18000.0 0.49 133796.0 -12552.988816951 -0.321939182837901 0.0419 0.0707 3615815 CMLD4_000461 CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H15 compound treatment 183007.0 25700.0 0.6 201136.0 72900.0 1.67 163912.0 17563.011183049 0.408380615051733 1.5412 0.849 3615817 CMLD4_000462 CC1(C=CCN1C(=O)c2ccccc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H16 compound treatment 142364.0 -14900.0 -0.39 144830.0 16600.0 0.45 129952.0 -16396.988816951 -0.426151317379 -0.2093 -0.2852 3615818 CMLD4_000463 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H17 compound treatment 171249.0 14000.0 0.33 138795.0 10500.0 0.29 129663.0 -16685.988816951 -0.434099320027538 0.1125 0.1808 3615823 CMLD4_000464 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H18 mock treatment 160353.0 3090.0 0.08 120253.0 -8000.0 -0.24 132994.0 -13354.988816951 -0.343453401599161 -0.2925 -0.6871 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H19 compound treatment 166831.0 9570.0 0.23 123277.0 -4980.0 -0.15 136433.0 -9915.98881695099 -0.252028758346974 -0.0966 -0.2592 3615825 CMLD4_000465 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H20 mock treatment 160398.0 3140.0 0.08 122943.0 -5310.0 -0.16 137459.0 -8889.98881695099 -0.225166230396852 -0.1761 -0.617 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H21 compound treatment 173512.0 16300.0 0.39 125936.0 -2320.0 -0.07 145803.0 -545.988816950994 -0.0134492099821842 0.176 0.4485 3615830 CMLD4_000466 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H22 mock treatment 151795.0 -5470.0 -0.14 126859.0 -1400.0 -0.04 143553.0 -2795.98881695099 -0.0693861114868091 -0.1437 -0.8961 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H23 mock treatment 218115.0 60900.0 1.28 173031.0 44800.0 1.11 205518.0 59169.011183049 1.21984727889361 2.0874 0.9984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 H24 mock treatment 158306.0 1050.0 0.03 142247.0 14000.0 0.39 158002.0 11653.011183049 0.275999409580156 0.3971 0.8359 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I01 mock treatment 98695.0 -58600.0 -1.78 94154.0 -34100.0 -1.14 107912.0 -38436.988816951 -1.08235488653889 -2.3095 -0.9727 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I02 mock treatment 130233.0 -27000.0 -0.74 123903.0 -4350.0 -0.13 129842.0 -16506.988816951 -0.429174617158775 -0.7463 -0.867 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I03 compound treatment 130314.0 -26900.0 -0.73 113879.0 -14400.0 -0.44 126077.0 -20271.988816951 -0.534074047213092 -0.986 -0.9779 3615834 CMLD4_000467 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cnccn2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I04 compound treatment 144948.0 -12300.0 -0.32 127256.0 -1000.0 -0.03 143258.0 -3090.98881695099 -0.076781960694827 -0.2454 -0.7448 3615836 CMLD4_000468 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I05 compound treatment 153396.0 -3860.0 -0.1 125878.0 -2380.0 -0.07 141254.0 -5094.98881695099 -0.12740946257713 -0.1701 -0.9724 3615841 CMLD4_000469 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cccnc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I06 compound treatment 128319.0 -28900.0 -0.79 113615.0 -14600.0 -0.45 142755.0 -3593.98881695099 -0.089425953723576 -0.7686 -0.8398 3615847 CMLD4_000470 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(C)o3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I07 compound treatment 158780.0 1520.0 0.04 135204.0 6950.0 0.2 152630.0 6281.01118304901 0.151326746871437 0.2226 0.8873 3615851 CMLD4_000471 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I08 compound treatment 153937.0 -3320.0 -0.08 133264.0 5010.0 0.14 159716.0 13367.011183049 0.314895609820322 0.2158 0.6067 3615856 CMLD4_000472 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I09 compound treatment 184240.0 27000.0 0.62 143266.0 15000.0 0.41 157642.0 11293.011183049 0.267776510606828 0.7518 0.9482 3615862 CMLD4_000473 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I10 compound treatment 126238.0 -31000.0 -0.86 110092.0 -18200.0 -0.57 120678.0 -25670.988816951 -0.689484226541891 -1.2185 -0.9861 3615864 CMLD4_000474 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I11 compound treatment 202210.0 44900.0 0.99 145025.0 16800.0 0.46 159878.0 13529.011183049 0.318550361743507 1.0179 0.8981 3615868 CMLD4_000475 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I12 compound treatment 160642.0 3380.0 0.08 130830.0 2570.0 0.07 156984.0 10635.011183049 0.252698599811741 0.2368 0.8573 3615870 CMLD4_000476 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I13 compound treatment 102145.0 -55100.0 -1.66 94324.0 -33900.0 -1.13 106387.0 -39961.988816951 -1.13186239808795 -2.2612 -0.9825 3615875 CMLD4_000477 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I14 compound treatment 129469.0 -27800.0 -0.76 122828.0 -5430.0 -0.16 134688.0 -11660.988816951 -0.298149637740913 -0.7025 -0.8464 3615881 CMLD4_000478 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I15 compound treatment 135213.0 -22000.0 -0.59 126793.0 -1460.0 -0.04 132922.0 -13426.988816951 -0.345390677616559 -0.5646 -0.8245 3615886 CMLD4_000479 CC(Cc1ccccc1)C(=O)N[C@@H](CO)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I16 compound treatment 141614.0 -15600.0 -0.41 127547.0 -711.0 -0.02 142791.0 -3557.98881695099 -0.0885196114138864 -0.2997 -0.7138 3615892 CMLD4_000480 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I17 compound treatment 155773.0 -1490.0 -0.04 132668.0 4410.0 0.13 148658.0 2309.01118304901 0.056348845896542 0.0837 0.5858 3615898 CMLD4_000481 COc1ccc(CNC(=O)C(C)Cc2ccccc2)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I18 compound treatment 143251.0 -14000.0 -0.37 124124.0 -4130.0 -0.12 148742.0 2393.01118304901 0.0583828185542362 -0.2474 -0.6356 3615902 CMLD4_000482 CCCCNC(=O)C(N(CCC1=CCCCC1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I19 compound treatment 147042.0 -10200.0 -0.26 124999.0 -3260.0 -0.1 151829.0 5480.01118304901 0.132368666677638 -0.1308 -0.4222 3615904 CMLD4_000483 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N3CCN(C)CC3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I20 compound treatment 152077.0 -5180.0 -0.13 130617.0 2360.0 0.07 152545.0 6196.01118304901 0.149319584823828 0.0495 0.2358 3615909 CMLD4_000484 COC(=O)CCCCCN1C(=C(C(CC2CC2)NC1=O)C(=O)OCc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I21 compound treatment 166787.0 9530.0 0.23 136137.0 7880.0 0.22 154277.0 7928.01118304901 0.190003711076541 0.3713 0.9967 3615913 CMLD4_000485 CC(Cc1ccccc1)C(=O)NCc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I22 compound treatment 146711.0 -10500.0 -0.27 120863.0 -7390.0 -0.22 127617.0 -18731.988816951 -0.490830578501531 -0.5678 -0.9417 3615915 CMLD4_000486 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I23 mock treatment 178066.0 20800.0 0.49 134187.0 5930.0 0.17 147263.0 914.011183049006 0.0224071307155864 0.3919 0.7584 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 I24 mock treatment 184235.0 27000.0 0.62 124514.0 -3740.0 -0.11 148878.0 2529.01118304901 0.0616735628143899 0.331 0.5216 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J01 mock treatment 130934.0 -26300.0 -0.71 129441.0 1180.0 0.03 119231.0 -27117.988816951 -0.73217440260975 -0.8154 -0.7967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J02 mock treatment 132682.0 -24600.0 -0.66 108066.0 -20200.0 -0.63 124739.0 -21609.988816951 -0.572030544088202 -1.0792 -0.9982 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J03 compound treatment 157550.0 289.0 0.01 138718.0 10500.0 0.29 133633.0 -12715.988816951 -0.326302156706362 -0.0155 -0.0355 3615919 CMLD4_000487 CCCCCCN(C(C(=O)NCCCC)c1ccc(O)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J04 compound treatment 141182.0 -16100.0 -0.42 119598.0 -8660.0 -0.26 133975.0 -12373.988816951 -0.317153573923424 -0.5766 -0.9803 3615921 CMLD4_000488 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J05 compound treatment 147331.0 -9930.0 -0.26 127590.0 -668.0 -0.02 137430.0 -8918.98881695099 -0.225922934870225 -0.2891 -0.8465 3615929 CMLD4_000489 COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J06 compound treatment 135363.0 -21900.0 -0.59 120727.0 -7530.0 -0.22 132414.0 -13934.988816951 -0.359086645578627 -0.6752 -0.9343 3615932 CMLD4_000490 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J07 compound treatment 156946.0 -315.0 -0.01 130131.0 1870.0 0.05 147739.0 1390.01118304901 0.0340234050582414 0.0463 0.7198 3615938 CMLD4_000491 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J08 compound treatment 154463.0 -2800.0 -0.07 123478.0 -4780.0 -0.14 135622.0 -10726.988816951 -0.27339536008939 -0.28 -0.8871 3615940 CMLD4_000492 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J09 compound treatment 174750.0 17500.0 0.41 134701.0 6440.0 0.18 160107.0 13758.011183049 0.323710340698923 0.5315 0.955 3615946 CMLD4_000493 CNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J10 compound treatment 156792.0 -469.0 -0.01 135258.0 7000.0 0.2 147425.0 1076.01118304901 0.0263646239548576 0.1228 0.6136 3615948 CMLD4_000494 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(cc3)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J11 compound treatment 163379.0 6120.0 0.15 141690.0 13400.0 0.37 159701.0 13352.011183049 0.314557019627675 0.4824 0.9476 3615953 CMLD4_000495 CC(=O)N1CC=CC1(C)C(=O)NCc2ccc(C)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J12 compound treatment 143178.0 -14100.0 -0.37 117055.0 -11200.0 -0.34 138353.0 -7995.98881695099 -0.201911644639678 -0.5245 -0.9727 3615957 CMLD4_000496 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J13 compound treatment 130169.0 -27100.0 -0.74 141724.0 13500.0 0.37 119579.0 -26769.988816951 -0.7218664426184 -0.6274 -0.5721 3615962 CMLD4_000497 CNC(=O)C1(C)C=CCN1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J14 compound treatment 145773.0 -11500.0 -0.3 120259.0 -8000.0 -0.24 124550.0 -21798.988816951 -0.577421313031436 -0.643 -0.9292 3615964 CMLD4_000498 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3ccccc3)/C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J15 compound treatment 144194.0 -13100.0 -0.34 133316.0 5060.0 0.14 137441.0 -8907.98881695099 -0.225635891513824 -0.2431 -0.5622 3615969 CMLD4_000499 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J16 compound treatment 143088.0 -14200.0 -0.37 120681.0 -7580.0 -0.23 130189.0 -16159.988816951 -0.41964536582686 -0.5863 -0.972 3615973 CMLD4_000500 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)CO)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J17 compound treatment 157757.0 496.0 0.01 127780.0 -478.0 -0.01 126232.0 -20116.988816951 -0.529700263083511 -0.3067 -0.5787 3615978 CMLD4_000501 CNC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J18 mock treatment 141747.0 -15500.0 -0.41 121142.0 -7120.0 -0.21 128775.0 -17573.988816951 -0.45862166243059 -0.6218 -0.9591 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J19 compound treatment 156983.0 -278.0 -0.01 139914.0 11700.0 0.32 162946.0 16597.011183049 0.387073493792544 0.4067 0.8053 3615981 CMLD4_000502 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J20 mock treatment 136926.0 -20300.0 -0.54 111972.0 -16300.0 -0.5 130380.0 -15968.988816951 -0.414409995633896 -0.8422 -0.9941 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J21 compound treatment 154769.0 -2490.0 -0.06 142430.0 14200.0 0.39 162481.0 16132.011183049 0.376771532806653 0.4069 0.7448 3615989 CMLD4_000503 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J22 mock treatment 156087.0 -1170.0 -0.03 138478.0 10200.0 0.29 156318.0 9969.01118304901 0.237373464340408 0.2851 0.765 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J23 mock treatment 143755.0 -13500.0 -0.35 110824.0 -17400.0 -0.54 131824.0 -14524.988816951 -0.37505389945498 -0.732 -0.9806 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 J24 mock treatment 161944.0 4680.0 0.12 118814.0 -9440.0 -0.28 151850.0 5501.01118304901 0.132866941123602 -0.0209 -0.0624 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K01 mock treatment 153762.0 -3500.0 -0.09 120250.0 -8010.0 -0.24 140199.0 -6149.98881695099 -0.154335626123139 -0.2784 -0.933 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K02 mock treatment 131002.0 -26300.0 -0.71 98628.0 -29600.0 -0.97 122573.0 -23775.988816951 -0.634249438574769 -1.3362 -0.9834 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K03 compound treatment 171219.0 14000.0 0.33 123406.0 -4850.0 -0.14 138240.0 -8108.98881695099 -0.204843220188776 -0.0083 -0.0198 3615993 CMLD4_000504 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cc(C)nn2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K04 compound treatment 160901.0 3640.0 0.09 113925.0 -14300.0 -0.44 147810.0 1461.01118304901 0.0357529924958645 -0.1813 -0.4028 3615994 CMLD4_000505 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K05 compound treatment 163757.0 6500.0 0.16 124468.0 -3790.0 -0.11 144265.0 -2083.98881695099 -0.0515952176725003 -0.0025 -0.0123 3615998 CMLD4_000506 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K06 compound treatment 162573.0 5310.0 0.13 136452.0 8190.0 0.23 164886.0 18537.011183049 0.429736185092256 0.4566 0.9044 3616001 CMLD4_000507 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K07 compound treatment 173112.0 15900.0 0.38 128391.0 133.0 0.0 155580.0 9231.01118304901 0.220315952068526 0.3472 0.7948 3616006 CMLD4_000508 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K08 compound treatment 162489.0 5230.0 0.13 127495.0 -763.0 -0.02 151292.0 4943.01118304901 0.119604179099707 0.1303 0.7371 3616010 CMLD4_000509 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N3CCN(C)CC3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K09 compound treatment 165207.0 7950.0 0.19 136505.0 8250.0 0.23 156942.0 10593.011183049 0.251734053599893 0.3911 0.9943 3616013 CMLD4_000510 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K10 compound treatment 168822.0 11600.0 0.28 148277.0 20000.0 0.54 154116.0 7767.01118304901 0.186240819971904 0.5805 0.9126 3616016 CMLD4_000511 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K11 compound treatment 171055.0 13800.0 0.33 140892.0 12600.0 0.35 168750.0 22401.011183049 0.513213613015826 0.6891 0.9794 3616021 CMLD4_000512 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)C)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K12 compound treatment 155825.0 -1440.0 -0.04 135683.0 7430.0 0.21 155992.0 9643.01118304901 0.229848406553059 0.233 0.7439 3616024 CMLD4_000513 CNC(=O)[C@H](C)/C=C(/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC)\c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K13 compound treatment 152324.0 -4940.0 -0.13 128963.0 705.0 0.02 135148.0 -11200.988816951 -0.285938251616709 -0.2255 -0.721 3616029 CMLD4_000514 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2ccncc2Cl)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K14 compound treatment 124954.0 -32300.0 -0.89 97774.0 -30500.0 -1.0 123334.0 -23014.988816951 -0.612279418006822 -1.4469 -0.9814 3616034 CMLD4_000515 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/c5cccnc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K15 compound treatment 180195.0 22900.0 0.53 139357.0 11100.0 0.31 148587.0 2238.01118304901 0.0546287879125147 0.5189 0.8366 3616042 CMLD4_000516 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K16 compound treatment 156599.0 -662.0 -0.02 108250.0 -20000.0 -0.63 141661.0 -4687.98881695099 -0.117072534085997 -0.4397 -0.6881 3616048 CMLD4_000517 CCCCCCN(C(C(=O)NCCCC)c1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K17 compound treatment 169561.0 12300.0 0.3 127406.0 -852.0 -0.02 144488.0 -1860.98881695099 -0.0460402784663894 0.1298 0.4323 3616050 CMLD4_000518 COCCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K18 compound treatment 149745.0 -7520.0 -0.19 144567.0 16300.0 0.45 178770.0 32421.011183049 0.720852614669158 0.563 0.6477 3616056 CMLD4_000519 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)O)c(c1)C(=O)O)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K19 compound treatment 172861.0 15600.0 0.37 134675.0 6420.0 0.18 157819.0 11470.011183049 0.271821764120966 0.4764 0.9626 3616058 CMLD4_000520 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K20 compound treatment 191380.0 34100.0 0.77 138017.0 9760.0 0.27 171117.0 24768.011183049 0.56339128092101 0.9282 0.9345 3616062 CMLD4_000521 CCCCNC(=O)C(N(CCOC)C(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C)c5ccc(OCC(=O)OC)c(c5)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K21 compound treatment 172176.0 14900.0 0.36 143273.0 15000.0 0.41 166374.0 20025.011183049 0.462116057423108 0.7105 0.9944 3616065 CMLD4_000522 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K22 compound treatment 173008.0 15700.0 0.37 156691.0 28400.0 0.75 148706.0 2357.01118304901 0.057511252037763 0.6804 0.8129 3616070 CMLD4_000523 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc4ccccc4c3)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K23 mock treatment 163320.0 6060.0 0.15 140461.0 12200.0 0.34 152509.0 6160.01118304901 0.148469162794776 0.367 0.9208 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 K24 mock treatment 165089.0 7830.0 0.19 141121.0 12900.0 0.36 164240.0 17891.011183049 0.415586518678787 0.5557 0.9587 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L01 mock treatment 136868.0 -20400.0 -0.54 131567.0 3310.0 0.09 118494.0 -27854.988816951 -0.754091365777774 -0.6938 -0.743 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L02 mock treatment 153488.0 -3770.0 -0.1 121085.0 -7170.0 -0.21 133351.0 -12997.988816951 -0.333861940688131 -0.3712 -0.9103 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L03 compound treatment 195808.0 38500.0 0.86 153666.0 25400.0 0.67 174359.0 28010.011183049 0.630970538981363 1.2501 0.9906 3616072 CMLD4_000524 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)cc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L04 compound treatment 141681.0 -15600.0 -0.41 117056.0 -11200.0 -0.34 132596.0 -13752.988816951 -0.354174295031899 -0.636 -0.9968 3616077 CMLD4_000525 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L05 compound treatment 181999.0 24700.0 0.57 133858.0 5600.0 0.16 141420.0 -4928.98881695099 -0.123190023772013 0.3521 0.579 3616082 CMLD4_000526 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L06 compound treatment 162482.0 5220.0 0.13 127001.0 -1260.0 -0.04 134051.0 -12297.988816951 -0.315123475653161 -0.1291 -0.3772 3616084 CMLD4_000527 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L07 compound treatment 182436.0 25200.0 0.58 128644.0 386.0 0.01 154260.0 7911.01118304901 0.189606569510674 0.4527 0.738 3616089 CMLD4_000528 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L08 compound treatment 162163.0 4900.0 0.12 124520.0 -3740.0 -0.11 135127.0 -11221.988816951 -0.286494890484505 -0.1594 -0.4834 3616091 CMLD4_000529 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L09 compound treatment 180042.0 22800.0 0.53 135181.0 6920.0 0.2 149363.0 3014.01118304901 0.0733852945368046 0.4623 0.8094 3616096 CMLD4_000530 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L10 compound treatment 153268.0 -3990.0 -0.1 136817.0 8560.0 0.24 145858.0 -490.988816950994 -0.0120922227855591 0.0738 0.2825 3616098 CMLD4_000531 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L11 compound treatment 181308.0 24000.0 0.56 163263.0 35000.0 0.9 202204.0 55855.011183049 1.16197487751788 1.5125 0.9623 3616102 CMLD4_000532 COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L12 compound treatment 180785.0 23500.0 0.55 158639.0 30400.0 0.79 170357.0 24008.011183049 0.547358187533666 1.0895 0.9836 3616103 CMLD4_000533 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCCCNc3ncc(cc3Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L13 compound treatment 136108.0 -21200.0 -0.56 119005.0 -9250.0 -0.28 126054.0 -20294.988816951 -0.534723469992474 -0.7951 -0.963 3616109 CMLD4_000534 COC(=O)N1CC=CC1(C)C(=O)NCc2ccc(C)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L14 compound treatment 162966.0 5710.0 0.14 128896.0 638.0 0.02 139676.0 -6672.98881695099 -0.167754666024697 -0.0054 -0.0247 3616111 CMLD4_000535 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L15 compound treatment 173692.0 16400.0 0.39 120011.0 -8250.0 -0.25 161982.0 15633.011183049 0.365683265662306 0.2939 0.4988 3616118 CMLD4_000536 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L16 compound treatment 139305.0 -18000.0 -0.47 112698.0 -15600.0 -0.48 130791.0 -15557.988816951 -0.40316796088335 -0.7833 -0.9971 3616124 CMLD4_000537 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L17 compound treatment 180059.0 22800.0 0.53 119066.0 -9190.0 -0.28 136365.0 -9983.98881695099 -0.253815752543142 9.0E-4 0.0015 3616130 CMLD4_000538 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L18 mock treatment 147612.0 -9650.0 -0.25 116848.0 -11400.0 -0.35 121669.0 -24679.988816951 -0.660504650823196 -0.7243 -0.9217 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L19 compound treatment 160881.0 3620.0 0.09 118765.0 -9490.0 -0.29 144564.0 -1784.98881695099 -0.0441489843047295 -0.1389 -0.459 3616134 CMLD4_000539 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L20 mock treatment 173223.0 16000.0 0.38 125418.0 -2840.0 -0.08 137673.0 -8675.98881695099 -0.219586871305647 0.0443 0.0993 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L21 compound treatment 184681.0 27400.0 0.63 140494.0 12200.0 0.34 155408.0 9059.01118304901 0.216329008180488 0.6855 0.9154 3616137 CMLD4_000540 CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L22 mock treatment 167599.0 10300.0 0.25 134521.0 6260.0 0.18 132993.0 -13355.988816951 -0.343480301619379 0.0486 0.1055 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L23 mock treatment 182178.0 24900.0 0.58 160678.0 32400.0 0.84 180332.0 33983.011183049 0.752126442249951 1.2525 0.9889 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 L24 mock treatment 159977.0 2720.0 0.07 143558.0 15300.0 0.42 151699.0 5350.01118304901 0.129282612554314 0.356 0.8006 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M01 mock treatment 109138.0 -48100.0 -1.41 98187.0 -30100.0 -0.98 109063.0 -37285.988816951 -1.04536978468908 -1.985 -0.9869 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M02 mock treatment 132680.0 -24600.0 -0.66 120300.0 -7960.0 -0.24 133830.0 -12518.988816951 -0.321029731235219 -0.7056 -0.9114 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M03 compound treatment 142793.0 -14500.0 -0.38 128161.0 -96.7 0.0 137574.0 -8774.98881695099 -0.222166970521366 -0.3479 -0.7941 3616142 CMLD4_000541 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M04 compound treatment 148286.0 -8970.0 -0.23 135796.0 7540.0 0.21 148719.0 2370.01118304901 0.0578260079273223 0.0234 0.0733 3616146 CMLD4_000542 CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M05 compound treatment 148525.0 -8740.0 -0.22 123055.0 -5200.0 -0.15 151638.0 5289.01118304901 0.127833651246982 -0.1444 -0.4807 3616155 CMLD4_000543 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M06 compound treatment 152104.0 -5160.0 -0.13 130209.0 1950.0 0.06 152862.0 6513.01118304901 0.156799555852508 0.0475 0.2246 3616159 CMLD4_000544 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccncc3)/I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M07 compound treatment 144940.0 -12300.0 -0.32 129324.0 1070.0 0.03 151638.0 5289.01118304901 0.127833651246982 -0.0928 -0.2686 3616164 CMLD4_000545 C[C@H]([C@H]1C[C@]1(C)[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M08 compound treatment 156842.0 -419.0 -0.01 133857.0 5600.0 0.16 151181.0 4832.01118304901 0.116960200711303 0.1534 0.7755 3616170 CMLD4_000546 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M09 compound treatment 156474.0 -787.0 -0.02 132595.0 4340.0 0.12 152792.0 6443.01118304901 0.155149134309522 0.1497 0.7505 3616175 CMLD4_000547 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M10 compound treatment 141414.0 -15800.0 -0.42 126712.0 -1550.0 -0.05 126960.0 -19388.988816951 -0.509221693400522 -0.5599 -0.85 3616177 CMLD4_000548 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M11 compound treatment 177016.0 19800.0 0.46 139816.0 11600.0 0.32 147132.0 783.011183049006 0.0192038692435188 0.4651 0.8224 3616183 CMLD4_000549 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M12 compound treatment 168520.0 11300.0 0.27 123603.0 -4650.0 -0.14 141280.0 -5068.98881695099 -0.126748277378459 0.0042 0.0127 3616187 CMLD4_000550 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4n3C)/c5cccnc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M13 compound treatment 110988.0 -46300.0 -1.35 96161.0 -32100.0 -1.06 114290.0 -32058.988816951 -0.88140603062455 -1.8974 -0.9851 3616193 CMLD4_000551 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2c(C)nn(C)c2Cl)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M14 compound treatment 121653.0 -35600.0 -1.0 123137.0 -5120.0 -0.15 133443.0 -12905.988816951 -0.331394014296428 -0.8545 -0.8049 3616197 CMLD4_000552 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M15 compound treatment 140772.0 -16500.0 -0.43 132438.0 4180.0 0.12 144811.0 -1537.98881695099 -0.0380088276967467 -0.203 -0.4503 3616201 CMLD4_000553 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M16 compound treatment 150248.0 -7010.0 -0.18 134416.0 6160.0 0.17 151217.0 4868.01118304901 0.117817914430343 0.0657 0.2378 3616205 CMLD4_000554 CCCCCCN(C(C(=O)NCCCC)c1ccc(O)cc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M17 compound treatment 143954.0 -13300.0 -0.35 126055.0 -2200.0 -0.06 143576.0 -2772.98881695099 -0.0688100936159247 -0.2767 -0.7716 3616207 CMLD4_000555 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M18 compound treatment 148269.0 -8990.0 -0.23 126536.0 -1720.0 -0.05 150737.0 4388.01118304901 0.106365344858036 -0.1008 -0.3893 3616215 CMLD4_000556 CCCCNC(=O)C(N(CCN1CCOCC1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4)C)c5ccc(cc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M19 compound treatment 153491.0 -3770.0 -0.1 135116.0 6860.0 0.19 158059.0 11710.011183049 0.277299661468716 0.2172 0.6179 3616217 CMLD4_000557 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M20 compound treatment 170491.0 13200.0 0.32 147477.0 19200.0 0.52 154789.0 8440.01118304901 0.201944551406154 0.6003 0.9348 3616223 CMLD4_000558 CCCCCCN(C(C(=O)NCCCC)c1ccccn1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M21 compound treatment 168916.0 11700.0 0.28 137031.0 8770.0 0.25 155650.0 9301.01118304901 0.221937300267981 0.4326 0.9954 3616226 CMLD4_000559 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M22 compound treatment 148466.0 -8790.0 -0.23 117606.0 -10700.0 -0.32 134725.0 -11623.988816951 -0.297165993771186 -0.4876 -0.9896 3616232 CMLD4_000560 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccccc3c4ccccc4)C(=O)OCc5ccccc5)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M23 mock treatment 160346.0 3090.0 0.08 129515.0 1260.0 0.04 146708.0 359.011183049006 0.00881721601285224 0.0701 0.8253 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 M24 mock treatment 153079.0 -4180.0 -0.11 123589.0 -4670.0 -0.14 147252.0 903.011183049006 0.0221382600750547 -0.1278 -0.73 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N01 mock treatment 123282.0 -34000.0 -0.95 106208.0 -22000.0 -0.7 118339.0 -28009.988816951 -0.758715812019001 -1.3872 -0.9914 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N02 mock treatment 136625.0 -20600.0 -0.55 106395.0 -21900.0 -0.69 120293.0 -26055.988816951 -0.700798910326836 -1.121 -0.9943 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N03 compound treatment 152108.0 -5150.0 -0.13 130080.0 1820.0 0.05 134500.0 -11848.988816951 -0.303151469482569 -0.2201 -0.6585 3616235 CMLD4_000561 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C3CCCCC3)C(=O)OCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N04 compound treatment 151943.0 -5320.0 -0.13 119197.0 -9060.0 -0.27 130876.0 -15472.988816951 -0.40084697801748 -0.4664 -0.9274 3616238 CMLD4_000562 COCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N05 compound treatment 147776.0 -9480.0 -0.24 120281.0 -7980.0 -0.24 124571.0 -21777.988816951 -0.5768219797375 -0.6115 -0.9125 3616240 CMLD4_000563 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N06 compound treatment 141722.0 -15500.0 -0.41 129148.0 890.0 0.03 151286.0 4937.01118304901 0.119461309687888 -0.1511 -0.3556 3616243 CMLD4_000564 COC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N07 compound treatment 134503.0 -22800.0 -0.61 107997.0 -20300.0 -0.64 123718.0 -22630.988816951 -0.601238813003467 -1.0669 -0.9997 3616248 CMLD4_000565 COC(=O)C1(CC(C)C)C=CC[N+]1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N08 compound treatment 156894.0 -367.0 -0.01 120056.0 -8200.0 -0.25 138864.0 -7484.98881695099 -0.188682604549111 -0.256 -0.8263 3616251 CMLD4_000566 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N09 compound treatment 156858.0 -403.0 -0.01 128165.0 -92.7 0.0 143613.0 -2735.98881695099 -0.0678836403871004 -0.0466 -0.6778 3616256 CMLD4_000567 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N10 compound treatment 155327.0 -1930.0 -0.05 139453.0 11200.0 0.31 148234.0 1885.01118304901 0.0460651410976659 0.1787 0.5601 3616260 CMLD4_000568 CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N11 compound treatment 150276.0 -6980.0 -0.18 125393.0 -2860.0 -0.08 138361.0 -7987.98881695099 -0.201704184339881 -0.2678 -0.95 3616264 CMLD4_000569 COC(=O)N1CC=CC1(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N12 compound treatment 151936.0 -5320.0 -0.14 125058.0 -3200.0 -0.09 147970.0 1621.01118304901 0.0396477186975604 -0.1093 -0.6461 3616268 CMLD4_000570 CN(C)c1ccc(CNC(=O)[C@@]2(C)C=C[C@@H](Cc3ccccc3)N2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N13 compound treatment 129861.0 -27400.0 -0.75 107365.0 -20900.0 -0.66 116711.0 -29637.988816951 -0.807606327199124 -1.2769 -0.9966 3616276 CMLD4_000571 COC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N14 compound treatment 147515.0 -9750.0 -0.25 115405.0 -12900.0 -0.39 124479.0 -21869.988816951 -0.579448295620296 -0.7055 -0.9494 3616277 CMLD4_000572 COCCNC(=O)[C@H](C)/C=C(\I)/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N15 compound treatment 149726.0 -7530.0 -0.19 118872.0 -9390.0 -0.28 147768.0 1419.01118304901 0.0347299530739041 -0.254 -0.7397 3616282 CMLD4_000573 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N16 mock treatment 146566.0 -10700.0 -0.28 110519.0 -17700.0 -0.55 123329.0 -23019.988816951 -0.612423376371436 -0.8313 -0.9564 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N17 compound treatment 159056.0 1800.0 0.04 127698.0 -560.0 -0.02 136630.0 -9718.98881695099 -0.246856398573597 -0.1262 -0.5021 3616287 CMLD4_000574 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCCNc3ncc(cc3Cl)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N18 mock treatment 147257.0 -10000.0 -0.26 118389.0 -9870.0 -0.3 146062.0 -286.988816950994 -0.00706331428944665 -0.3244 -0.8246 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N19 compound treatment 162513.0 5250.0 0.13 131315.0 3060.0 0.09 143548.0 -2800.98881695099 -0.0695113443828985 0.085 0.4976 3616288 CMLD4_000575 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N20 mock treatment 150625.0 -6640.0 -0.17 119633.0 -8620.0 -0.26 139701.0 -6647.98881695099 -0.167112146517591 -0.3434 -0.9775 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N21 compound treatment 165983.0 8720.0 0.21 130902.0 2640.0 0.08 154181.0 7832.01118304901 0.187760464519469 0.2746 0.9368 3616289 CMLD4_000576 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N22 mock treatment 164021.0 6760.0 0.17 136726.0 8470.0 0.24 144848.0 -1500.98881695099 -0.0370899087125612 0.2115 0.7237 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N23 mock treatment 157407.0 146.0 0.0 126768.0 -1490.0 -0.04 141426.0 -4922.98881695099 -0.12303760156611 -0.094 -0.7203 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 N24 mock treatment 155478.0 -1780.0 -0.04 113400.0 -14900.0 -0.46 146478.0 129.011183049006 0.00317086821592944 -0.2877 -0.6268 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O01 mock treatment 135296.0 -22000.0 -0.59 99364.0 -28900.0 -0.94 133326.0 -13022.988816951 -0.334532843216058 -1.0755 -0.9283 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O02 mock treatment 127869.0 -29400.0 -0.81 97985.0 -30300.0 -0.99 118179.0 -28169.988816951 -0.763494940100374 -1.4785 -0.9933 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O03 compound treatment 173256.0 16000.0 0.38 142424.0 14200.0 0.39 157977.0 11628.011183049 0.275428976592334 0.6041 0.9891 3616291 CMLD4_000577 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O04 compound treatment 152630.0 -4630.0 -0.12 108476.0 -19800.0 -0.62 136805.0 -9543.98881695099 -0.242267474098741 -0.5656 -0.8366 3616292 CMLD4_000578 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N[C@H](C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O05 compound treatment 184486.0 27200.0 0.63 124523.0 -3730.0 -0.11 140225.0 -6123.98881695099 -0.15366975189751 0.2099 0.3204 3616295 CMLD4_000579 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O06 compound treatment 154157.0 -3100.0 -0.08 143553.0 15300.0 0.42 178948.0 32599.011183049 0.724430912554734 0.6156 0.732 3616298 CMLD4_000580 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O07 compound treatment 171660.0 14400.0 0.34 134563.0 6310.0 0.18 160174.0 13825.011183049 0.325218634188432 0.4896 0.9675 3616302 CMLD4_000581 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O08 compound treatment 169489.0 12200.0 0.29 130444.0 2190.0 0.06 148893.0 2544.01118304901 0.0620363344636315 0.2419 0.7879 3616304 CMLD4_000582 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCN3CCOCC3)/F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O09 compound treatment 169249.0 12000.0 0.29 129704.0 1450.0 0.04 154648.0 8299.01118304901 0.198660038634316 0.3054 0.8657 3616308 CMLD4_000583 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O10 compound treatment 145339.0 -11900.0 -0.31 129980.0 1720.0 0.05 136190.0 -10158.988816951 -0.258418442672657 -0.2987 -0.7365 3616311 CMLD4_000584 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3ccccc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O11 compound treatment 162598.0 5340.0 0.13 143229.0 15000.0 0.41 156768.0 10419.011183049 0.247735350339795 0.4563 0.9164 3616314 CMLD4_000585 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O12 compound treatment 162188.0 4930.0 0.12 145135.0 16900.0 0.46 164832.0 18483.011183049 0.42855554599129 0.5834 0.9103 3616316 CMLD4_000586 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(C)o3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O13 compound treatment 153493.0 -3770.0 -0.1 111331.0 -16900.0 -0.52 147636.0 1287.01118304901 0.0315128601435378 -0.3396 -0.6358 1089379 CMLD4_000587 CC(Cc1ccccc1)C(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O14 compound treatment 135288.0 -22000.0 -0.59 101136.0 -27100.0 -0.88 130581.0 -15767.988816951 -0.408908045010672 -1.0814 -0.9555 3616321 CMLD4_000588 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O15 compound treatment 173060.0 15800.0 0.38 140564.0 12300.0 0.34 154209.0 7860.01118304901 0.188414886578367 0.523 0.9654 3616325 CMLD4_000589 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O16 compound treatment 149720.0 -7540.0 -0.19 111208.0 -17000.0 -0.53 135731.0 -10617.988816951 -0.270516765317209 -0.5726 -0.9171 3616328 CMLD4_000590 CCCCCCN(C(C(=O)NCCCC)c1ccc(cc1)c2ccccc2)C(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O17 compound treatment 175940.0 18700.0 0.44 129939.0 1680.0 0.05 145807.0 -541.988816950994 -0.0133505034632622 0.2748 0.6194 3616330 CMLD4_000591 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N(C)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O18 compound treatment 153000.0 -4260.0 -0.11 142802.0 14500.0 0.4 169666.0 23317.011183049 0.53271685646519 0.4766 0.706 3616333 CMLD4_000592 CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2CCCCC2)C(=O)OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O19 compound treatment 174115.0 16900.0 0.4 131670.0 3410.0 0.1 158558.0 12209.011183049 0.288662701652604 0.454 0.903 3616334 CMLD4_000593 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O20 compound treatment 168248.0 11000.0 0.27 143292.0 15000.0 0.41 152031.0 5682.01118304901 0.137158805234027 0.4708 0.9237 3616338 CMLD4_000594 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O21 compound treatment 179734.0 22500.0 0.52 132117.0 3860.0 0.11 155065.0 8716.01118304901 0.208365290179169 0.487 0.8466 3616340 CMLD4_000595 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccc(OC)cc34)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O22 compound treatment 167439.0 10200.0 0.25 145353.0 17100.0 0.47 159093.0 12744.011183049 0.300806049399339 0.5851 0.9637 3616344 CMLD4_000596 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)C3CCCCC3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O23 mock treatment 146324.0 -10900.0 -0.28 122992.0 -5270.0 -0.16 144387.0 -1961.98881695099 -0.0485551785737248 -0.281 -0.8618 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 O24 mock treatment 162467.0 5210.0 0.13 137463.0 9210.0 0.26 159965.0 13616.011183049 0.320511572473009 0.408 0.9465 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P01 mock treatment 130365.0 -26900.0 -0.73 104304.0 -24000.0 -0.76 132511.0 -13837.988816951 -0.35646775543903 -1.069 -0.958 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P02 mock treatment 155925.0 -1340.0 -0.03 119427.0 -8830.0 -0.27 139639.0 -6709.98881695099 -0.168705793176653 -0.2698 -0.8537 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P03 compound treatment 183784.0 26500.0 0.61 149407.0 21100.0 0.57 161470.0 15121.011183049 0.354270397760719 0.8865 0.9766 3616346 CMLD4_000597 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)C3CC3)C(=O)OCc4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P04 compound treatment 147205.0 -10100.0 -0.26 103789.0 -24500.0 -0.78 127581.0 -18767.988816951 -0.491836104970513 -0.8849 -0.9223 3616349 CMLD4_000598 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCc4cc(F)cc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P05 compound treatment 171682.0 14400.0 0.34 139552.0 11300.0 0.31 148141.0 1792.01118304901 0.0438057177997898 0.4058 0.8661 3616350 CMLD4_000599 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P06 compound treatment 154873.0 -2390.0 -0.06 82765.0 -45500.0 -1.59 124216.0 -22132.988816951 -0.586965654166316 -1.2938 -0.7612 3616352 CMLD4_000600 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P07 compound treatment 168561.0 11300.0 0.27 123495.0 -4760.0 -0.14 139647.0 -6701.98881695099 -0.168500124006046 -0.0212 -0.0607 3616355 CMLD4_000601 COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P08 compound treatment 201886.0 44600.0 0.98 139237.0 11000.0 0.31 145631.0 -717.988816950994 -0.0176960467570471 0.7325 0.7131 3616356 CMLD4_000602 CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P09 compound treatment 188017.0 30800.0 0.7 145110.0 16900.0 0.46 160342.0 13993.011183049 0.328997851602142 0.8607 0.955 3616358 CMLD4_000603 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P10 compound treatment 148991.0 -8270.0 -0.21 113531.0 -14700.0 -0.45 123899.0 -22449.988816951 -0.596045296670341 -0.7275 -0.9355 3616360 CMLD4_000604 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P11 compound treatment 170095.0 12800.0 0.31 154477.0 26200.0 0.69 180795.0 34446.011183049 0.761341808860174 1.0177 0.9469 3616362 CMLD4_000605 COC(=O)CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P12 compound treatment 151468.0 -5790.0 -0.15 134340.0 6080.0 0.17 150183.0 3834.01118304901 0.0931029778338581 0.0685 0.2794 3616363 CMLD4_000606 CN1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P13 compound treatment 124509.0 -32800.0 -0.91 106167.0 -22100.0 -0.7 133707.0 -12641.988816951 -0.32432081357958 -1.1152 -0.9363 3616367 CMLD4_000607 COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P14 compound treatment 155053.0 -2210.0 -0.06 132895.0 4640.0 0.13 147465.0 1116.01118304901 0.0273411380197222 0.0602 0.412 3616369 CMLD4_000608 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccccc3)/C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P15 compound treatment 162507.0 5250.0 0.13 124820.0 -3440.0 -0.1 151888.0 5539.01118304901 0.133768409611147 0.0932 0.441 3616372 CMLD4_000609 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P16 mock treatment 143928.0 -13300.0 -0.35 106599.0 -21700.0 -0.68 124918.0 -21430.988816951 -0.566931694707312 -0.9226 -0.9672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P17 compound treatment 171458.0 14200.0 0.34 136923.0 8670.0 0.24 145755.0 -593.988816950994 -0.0146338906644492 0.3282 0.785 3616374 CMLD4_000610 COCCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P18 mock treatment 140227.0 -17000.0 -0.45 106791.0 -21500.0 -0.68 115882.0 -30466.988816951 -0.832728090073175 -1.1308 -0.972 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P19 compound treatment 158639.0 1380.0 0.03 113209.0 -15000.0 -0.46 130578.0 -15770.988816951 -0.408990107044298 -0.4836 -0.7817 3616378 CMLD4_000611 CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P20 mock treatment 188088.0 30800.0 0.7 123904.0 -4350.0 -0.13 146273.0 -75.9888169509941 -0.00186892767551822 0.3306 0.4627 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P21 compound treatment 169342.0 12100.0 0.29 120305.0 -7950.0 -0.24 135749.0 -10599.988816951 -0.270041607125774 -0.1255 -0.2712 3616381 CMLD4_000612 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P22 mock treatment 171403.0 14100.0 0.34 137320.0 9060.0 0.25 160455.0 14106.011183049 0.331537598085009 0.5336 0.9925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P23 mock treatment 175071.0 17800.0 0.42 149742.0 21500.0 0.58 158977.0 12628.011183049 0.298176556813115 0.7488 0.9668 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2289 P24 mock treatment 152925.0 -4340.0 -0.11 128120.0 -138.0 0.0 142038.0 -4310.98881695099 -0.107522564633093 -0.1277 -0.8312 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A01 compound treatment 130352.0 -26900.0 -0.73 120241.0 -8020.0 -0.24 134402.0 -11946.988816951 -0.305761365893506 -0.7374 -0.8902 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A02 compound treatment 131234.0 -26000.0 -0.71 114192.0 -14100.0 -0.43 139087.0 -7261.98881695099 -0.182923745018711 -0.7617 -0.8997 3554004 ACon1_000962 CC1CC23OC3(/C=C(/C)\C(O)C(O)C4C(C(O)C(C)C2=O)C4(C)C)C1OC5OC(CO)C(O)C(O)C5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A03 compound treatment 365366.0 208000.0 3.2 123835.0 -4420.0 -0.13 502335.0 355986.011183049 4.10252791462402 4.1396 0.7956 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A04 compound treatment 143602.0 -13700.0 -0.36 123900.0 -4360.0 -0.13 139529.0 -6819.98881695099 -0.171534866987069 -0.3785 -0.9118 3558783 ACon1_000964 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A05 compound treatment 136736.0 -20500.0 -0.55 115081.0 -13200.0 -0.4 131683.0 -14665.988816951 -0.378879474556612 -0.7664 -0.9863 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A06 compound treatment 152730.0 -4530.0 -0.11 133260.0 5000.0 0.14 144788.0 -1560.98881695099 -0.0385801606661654 -0.0061 -0.0329 3558578 ACon1_000966 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A07 compound treatment 152234.0 -5030.0 -0.13 124510.0 -3750.0 -0.11 145160.0 -1188.98881695099 -0.0293500960290366 -0.1542 -0.9014 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A08 compound treatment 147925.0 -9340.0 -0.24 141103.0 12800.0 0.36 135373.0 -10975.988816951 -0.279979279470617 -0.0946 -0.1847 3554998 ACon1_000968 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CCC45OC56CC=C(C7=CC(=O)OC7)[C@@]6(C)CCC43)C2)OC(C)C1O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A09 compound treatment 159193.0 1930.0 0.05 131349.0 3090.0 0.09 145427.0 -921.988816950994 -0.0227392250544476 0.0657 0.6362 3558621 ACon1_000969 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A10 compound treatment 149765.0 -7500.0 -0.19 130416.0 2160.0 0.06 145429.0 -919.988816950994 -0.0226897492620585 -0.0877 -0.4332 3558846 ACon1_000970 C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CCC(=O)C(C)(C)C4CC3)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A11 compound treatment 152444.0 -4820.0 -0.12 137736.0 9480.0 0.27 152719.0 6370.01118304901 0.153427191713813 0.1716 0.5197 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A12 compound treatment 153908.0 -3350.0 -0.08 136045.0 7790.0 0.22 153920.0 7571.01118304901 0.181654691302697 0.1829 0.6153 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A13 mock treatment 129834.0 -27400.0 -0.75 112136.0 -16100.0 -0.5 134562.0 -11786.988816951 -0.301501216502425 -0.8928 -0.9428 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A14 mock treatment 134802.0 -22500.0 -0.6 117174.0 -11100.0 -0.34 193477.0 47128.011183049 1.00445672364625 0.0388 0.0319 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A15 compound treatment 149129.0 -8130.0 -0.21 130118.0 1860.0 0.05 139414.0 -6934.98881695099 -0.174494774968096 -0.1899 -0.6861 3558823 ACon1_000973 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(O)C(O)C7O)OC=CC46O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A16 compound treatment 184501.0 27200.0 0.63 130196.0 1940.0 0.06 140970.0 -5378.98881695099 -0.134639130659526 0.3168 0.4918 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A17 compound treatment 137005.0 -20300.0 -0.54 120650.0 -7610.0 -0.23 134651.0 -11697.988816951 -0.299133531230763 -0.6149 -0.9364 3558444 ACon1_000975 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A18 compound treatment 157247.0 -13.6 0.0 127459.0 -799.0 -0.02 146727.0 378.011183049006 0.00928327302701185 -0.0083 -0.3299 3558953 ACon1_000976 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A19 compound treatment 150191.0 -7070.0 -0.18 122896.0 -5360.0 -0.16 140325.0 -6023.98881695099 -0.151109779674332 -0.283 -0.9972 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A20 compound treatment 139521.0 -17700.0 -0.47 120049.0 -8210.0 -0.25 135309.0 -11039.988816951 -0.281673342867106 -0.5747 -0.9596 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A21 compound treatment 161763.0 4500.0 0.11 132482.0 4220.0 0.12 152670.0 6321.01118304901 0.15227091528477 0.2216 0.9906 3558623 ACon1_000979 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A22 compound treatment 169830.0 12600.0 0.3 141648.0 13400.0 0.37 150424.0 4075.01118304901 0.0988781818911754 0.4451 0.9125 3558955 ACon1_000980 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A23 compound treatment 159151.0 1890.0 0.05 138152.0 9890.0 0.28 159040.0 12691.011183049 0.299604880459525 0.3599 0.8764 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 A24 compound treatment 160410.0 3150.0 0.08 141018.0 12800.0 0.35 153784.0 7435.01118304901 0.178469107106336 0.3521 0.8723 3552069 ACon1_000982 C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(=C(O)C4(C)C1[C@]5(C)O[C@@]4(O)[C@@]3(C)O[C@@]52O)C(=O)\C=C\C=C\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B01 compound treatment 166849.0 9590.0 0.23 125108.0 -3150.0 -0.09 146504.0 155.011183049006 0.00380957782169781 0.0829 0.3316 3558240 ACon1_000983 C[C@@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B02 compound treatment 147531.0 -9730.0 -0.25 114902.0 -13400.0 -0.41 134070.0 -12278.988816951 -0.314616116742029 -0.5617 -0.9806 3554879 ACon1_000984 COc1cc(ccc1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)cc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B03 compound treatment 178201.0 20900.0 0.49 128306.0 48.3 0.0 154925.0 8576.01118304901 0.205109801940543 0.4027 0.7568 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B04 compound treatment 152679.0 -4580.0 -0.12 92086.0 -36200.0 -1.22 132976.0 -13372.988816951 -0.343937630364428 -0.9672 -0.7625 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B05 compound treatment 162935.0 5670.0 0.14 116613.0 -11600.0 -0.35 131106.0 -15242.988816951 -0.394573547988985 -0.3515 -0.6419 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B06 compound treatment 140789.0 -16500.0 -0.43 104440.0 -23800.0 -0.76 140701.0 -5647.98881695099 -0.141499633345255 -0.7698 -0.8696 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B07 compound treatment 156957.0 -304.0 -0.01 114791.0 -13500.0 -0.41 135909.0 -10439.988816951 -0.265820543607859 -0.3955 -0.807 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B08 compound treatment 171593.0 14300.0 0.34 126419.0 -1840.0 -0.05 143170.0 -3178.98881695099 -0.0789909842409941 0.1211 0.3406 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B09 compound treatment 173987.0 16700.0 0.4 125532.0 -2730.0 -0.08 150879.0 4530.01118304901 0.109757090813207 0.2464 0.5873 3554161 ACon1_000991 CCC(C)CC(C)/C=C(\C)/[C@H]1OC2=C([C@@H](O)[C@@H]1O)C(=C)N(OC)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B10 compound treatment 169301.0 12000.0 0.29 136752.0 8490.0 0.24 159335.0 12986.011183049 0.306285567477213 0.4821 0.9947 3558358 ACon1_000992 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(O)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B11 compound treatment 169909.0 12600.0 0.3 147088.0 18800.0 0.51 155684.0 9335.01118304901 0.22272455255935 0.5988 0.9437 3558976 ACon1_000993 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B12 compound treatment 157512.0 251.0 0.01 129045.0 787.0 0.02 159323.0 12974.011183049 0.306014051459449 0.1934 0.6303 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B13 mock treatment 150079.0 -7180.0 -0.18 118977.0 -9280.0 -0.28 138921.0 -7427.98881695099 -0.187209785039898 -0.375 -0.9797 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B14 mock treatment 155736.0 -1520.0 -0.04 112354.0 -15900.0 -0.49 136834.0 -9514.98881695099 -0.241507551117689 -0.4449 -0.8113 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B15 compound treatment 165104.0 7840.0 0.19 119810.0 -8450.0 -0.25 147055.0 706.011183049006 0.0173197550733671 -0.0259 -0.0815 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B16 compound treatment 161381.0 4120.0 0.1 101274.0 -27000.0 -0.87 144112.0 -2236.98881695099 -0.0554111928498238 -0.4766 -0.5421 3558644 ACon1_000996 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(cc(=O)oc3c1)c4ccc(O)c(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B17 compound treatment 168147.0 10900.0 0.26 124855.0 -3400.0 -0.1 136447.0 -9901.98881695099 -0.251660950483912 -0.0513 -0.136 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B18 compound treatment 154033.0 -3230.0 -0.08 132998.0 4740.0 0.14 159572.0 13223.011183049 0.311643832643407 0.211 0.6042 3559079 ACon1_000998 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B19 compound treatment 164166.0 6910.0 0.17 131708.0 3450.0 0.1 158245.0 11896.011183049 0.281539348915944 0.317 0.9249 3558382 ACon1_000999 C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B20 compound treatment 173990.0 16700.0 0.4 121117.0 -7140.0 -0.21 154483.0 8134.01118304901 0.194812714869419 0.2188 0.4457 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B21 compound treatment 167657.0 10400.0 0.25 125022.0 -3240.0 -0.1 151373.0 5024.01118304901 0.121532375802193 0.1604 0.5438 3559488 ACon1_001001 C/C=C(\COC(=O)C)/C(=O)O[C@@H]1CC2(C)OC(=CC2=O)\C(=C/[C@@H]3OC(=O)C(=C)C31)\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B22 compound treatment 161348.0 4090.0 0.1 113387.0 -14900.0 -0.46 141897.0 -4451.98881695099 -0.11109149296525 -0.2699 -0.5611 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B23 compound treatment 155746.0 -1510.0 -0.04 124773.0 -3480.0 -0.1 139374.0 -6974.98881695099 -0.175524845389849 -0.1824 -0.8823 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 B24 compound treatment 156942.0 -319.0 -0.01 138502.0 10200.0 0.29 164383.0 18034.011183049 0.418723565686178 0.4025 0.7933 329 ACon1_001004 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C01 compound treatment 155417.0 -1840.0 -0.05 139186.0 10900.0 0.3 139560.0 -6788.98881695099 -0.170737370656925 0.0507 0.1438 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C02 compound treatment 150421.0 -6840.0 -0.17 128846.0 588.0 0.02 145563.0 -785.988816950994 -0.0193763541528559 -0.1019 -0.5788 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C03 compound treatment 157727.0 466.0 0.01 125949.0 -2310.0 -0.07 135322.0 -11026.988816951 -0.281329176235995 -0.1947 -0.6725 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C04 compound treatment 131336.0 -25900.0 -0.7 128235.0 -22.7 0.0 119799.0 -26549.988816951 -0.71536338191221 -0.8189 -0.8168 3555922 ACon1_001008 OC1C(O)C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC3(O)C=CC(=O)C=C3)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C05 compound treatment 188760.0 31500.0 0.72 144118.0 15900.0 0.43 151724.0 5375.01118304901 0.129876284907932 0.7399 0.872 3552112 ACon1_001009 C/C=C\1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3[C@H]1CC(=O)OC[C@@H]4[C@@H](C)[C@@H](C[C@H]4C(C)CO)OC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C06 compound treatment 131579.0 -25700.0 -0.7 140458.0 12200.0 0.34 164300.0 17951.011183049 0.416903098272242 0.0348 0.0396 3558787 ACon1_001010 C[C@@H]1O[C@@H](OCC2OC(OC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(CO)OC4Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)c(O)c7)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C07 compound treatment 181652.0 24400.0 0.57 138058.0 9800.0 0.27 152920.0 6571.01118304901 0.15816648745633 0.5767 0.8888 3558850 ACon1_001011 C[C@@H]1C(=O)[C@@H](O)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@]41CC(OC4OC(=O)C)c5ccoc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C08 compound treatment 157209.0 -51.6 0.0 123938.0 -4320.0 -0.13 139674.0 -6674.98881695099 -0.167806072252172 -0.1712 -0.8125 3558834 ACon1_001012 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C09 compound treatment 175942.0 18700.0 0.44 133346.0 5090.0 0.14 168866.0 22517.011183049 0.515689440004591 0.636 0.9167 3554277 ACon1_001013 CCCCCC1CC(O)C(O)C(CC(=O)OC(CCC)CCCC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2NC(=O)C)OC(=O)CC(C)(O)CC(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C10 compound treatment 167100.0 9840.0 0.24 143766.0 15500.0 0.43 158407.0 12058.011183049 0.285227944266572 0.5479 0.9698 3558858 ACon1_001014 CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4C(C)OC(Oc5cc(O)c6c(=O)c(O)c(oc6c5)c7ccc(O)c(O)c7)C(O)C4O)C(O)C(O)C3OC(=O)/C=C/c8ccc(O)cc8)C2O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C11 mock treatment 146322.0 -10900.0 -0.28 122425.0 -5830.0 -0.17 138841.0 -7507.98881695099 -0.189277060520533 -0.3722 -0.9758 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C12 mock treatment 167369.0 10100.0 0.24 136619.0 8360.0 0.24 164550.0 18201.011183049 0.422383618995535 0.521 0.9614 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C13 compound treatment 145571.0 -11700.0 -0.3 117247.0 -11000.0 -0.33 146963.0 614.011183049006 0.0150673607469221 -0.3583 -0.7958 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C14 compound treatment 136967.0 -20300.0 -0.54 124347.0 -3910.0 -0.12 138099.0 -8249.98881695099 -0.208504346821643 -0.4985 -0.845 3558795 ACon1_001016 CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C15 mock treatment 159188.0 1930.0 0.05 123973.0 -4280.0 -0.13 144776.0 -1572.98881695099 -0.0388782818509991 -0.0678 -0.4824 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C16 mock treatment 136813.0 -20400.0 -0.54 123897.0 -4360.0 -0.13 101363.0 -44985.988816951 -1.29915909764914 -1.1385 -0.8049 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C17 compound treatment 181376.0 24100.0 0.56 129990.0 1730.0 0.05 143440.0 -2908.98881695099 -0.072217388329727 0.3107 0.5477 3558891 ACon1_001017 CCCC1CCCCCCCCCC(=O)OC2C(OC3OC(CO)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(=O)C(C)CC)C(O)C3O)C(O)C(C)OC2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C18 compound treatment 187174.0 29900.0 0.68 139311.0 11100.0 0.31 158703.0 12354.011183049 0.291957915798179 0.7413 0.921 3558933 ACon1_001018 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]1O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)O)C4(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C19 compound treatment 172898.0 15600.0 0.37 142227.0 14000.0 0.39 150916.0 4567.01118304901 0.110640345334461 0.5013 0.9163 3614691 ACon1_001019 CC1CC(=O)c2c(C1)ccc3C(=O)c4cccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4C(=O)c32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C20 compound treatment 175102.0 17800.0 0.42 136516.0 8260.0 0.23 166250.0 19901.011183049 0.459428983663794 0.6432 0.966 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C21 compound treatment 149762.0 -7500.0 -0.19 118626.0 -9630.0 -0.29 140045.0 -6303.98881695099 -0.158282034196011 -0.3694 -0.9673 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C22 compound treatment 177684.0 20400.0 0.48 142727.0 14500.0 0.4 168305.0 21956.011183049 0.503699661690223 0.7978 0.9953 3559021 ACon1_001022 CC(=C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)/C=C(\CO)/CC/C=C(/C=O)\[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C23 compound treatment 154151.0 -3110.0 -0.08 141328.0 13100.0 0.36 145837.0 -511.988816950994 -0.0126102872822207 0.1563 0.4222 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 C24 compound treatment 167705.0 10400.0 0.25 158602.0 30300.0 0.79 165430.0 19081.011183049 0.441608231525678 0.8576 0.9117 3552625 ACon1_001024 C[C@@H]1C[C@@H](O)[C@]23CO[C@]3(CO)CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D01 compound treatment 149403.0 -7860.0 -0.2 136721.0 8460.0 0.24 98114.0 -48234.988816951 -1.41091906122631 -0.7931 -0.5489 3558448 ACon1_001025 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D02 compound treatment 133233.0 -24000.0 -0.65 101338.0 -26900.0 -0.87 125088.0 -21260.988816951 -0.562095228914068 -1.1999 -0.983 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D03 compound treatment 166340.0 9080.0 0.22 137269.0 9010.0 0.25 152253.0 5904.01118304901 0.142416049362758 0.3555 0.9754 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D04 compound treatment 145466.0 -11800.0 -0.31 125671.0 -2590.0 -0.08 127707.0 -18641.988816951 -0.48831787816722 -0.5019 -0.8641 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D05 compound treatment 171638.0 14400.0 0.34 142258.0 14000.0 0.39 148368.0 2019.01118304901 0.049318248238057 0.4498 0.8663 3558585 ACon1_001029 COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D06 compound treatment 162652.0 5390.0 0.13 117385.0 -10900.0 -0.33 132926.0 -13422.988816951 -0.345283025914514 -0.3129 -0.6322 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D07 compound treatment 171722.0 14500.0 0.35 133075.0 4820.0 0.14 137211.0 -9137.98881695099 -0.231642168467056 0.145 0.3311 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D08 compound treatment 150598.0 -6660.0 -0.17 130856.0 2600.0 0.07 127639.0 -18709.988816951 -0.490216215691611 -0.3378 -0.6446 3559355 ACon1_001032 COc1cc(CC(CO)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc3cc(OC)c(O)c(OC)c3)cc(OC)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D09 compound treatment 189588.0 32300.0 0.73 140562.0 12300.0 0.34 140792.0 -5556.98881695099 -0.139177410851709 0.5407 0.6581 3558973 ACon1_001033 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D10 compound treatment 181757.0 24500.0 0.57 147762.0 19500.0 0.53 155919.0 9570.01118304901 0.22816121771036 0.7647 0.9457 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D11 mock treatment 182486.0 25200.0 0.58 150143.0 21900.0 0.59 169833.0 23484.011183049 0.53626095192916 0.986 0.9992 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D12 mock treatment 171934.0 14700.0 0.35 147778.0 19500.0 0.53 159566.0 13217.011183049 0.311508278366477 0.687 0.9729 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D13 compound treatment 135388.0 -21900.0 -0.58 128384.0 126.0 0.0 88004.0 -58344.988816951 -1.77806788089561 -1.362 -0.7277 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D14 compound treatment 142182.0 -15100.0 -0.39 110282.0 -18000.0 -0.56 144083.0 -2265.98881695099 -0.0561349176437836 -0.5831 -0.849 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D15 mock treatment 160648.0 3390.0 0.08 130319.0 2060.0 0.06 149799.0 3450.01118304901 0.0838823693779767 0.131 0.9886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D16 mock treatment 154060.0 -3200.0 -0.08 123669.0 -4590.0 -0.14 130389.0 -15959.988816951 -0.414163474773832 -0.3639 -0.8211 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D17 compound treatment 177528.0 20300.0 0.48 128291.0 33.3 0.0 139667.0 -6681.98881695099 -0.167985999493709 0.1785 0.3535 3559116 ACon1_001037 OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D18 compound treatment 154733.0 -2530.0 -0.06 114813.0 -13400.0 -0.41 122757.0 -23591.988816951 -0.628926356281638 -0.6371 -0.8449 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D19 compound treatment 164731.0 7470.0 0.18 121260.0 -7000.0 -0.21 133212.0 -13136.988816951 -0.337593624597555 -0.2101 -0.4813 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D20 compound treatment 161398.0 4140.0 0.1 136965.0 8710.0 0.24 138184.0 -8164.98881695099 -0.206296866687717 0.081 0.2413 3559313 ACon1_001040 COC(=O)C[C@H]1/C(=C/COC(=O)\C=C\c2ccccc2)/[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D21 compound treatment 195763.0 38500.0 0.86 138016.0 9760.0 0.27 149564.0 3215.01118304901 0.0782282285132642 0.6993 0.7723 3552014 ACon1_001041 C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2C[C@]31CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]3(O)CC2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D22 compound treatment 255436.0 98200.0 1.89 234141.0 106000.0 2.21 279566.0 133217.011183049 2.28948828154845 3.6878 0.9967 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D23 compound treatment 197920.0 40700.0 0.9 147366.0 19100.0 0.52 179391.0 33042.011183049 0.733320276915474 1.2434 0.9768 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 D24 compound treatment 173724.0 16500.0 0.39 145907.0 17600.0 0.48 163003.0 16654.011183049 0.388334277593179 0.7275 0.9948 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E01 mock treatment 128498.0 -28800.0 -0.79 112249.0 -16000.0 -0.49 131149.0 -15199.988816951 -0.393401802085623 -0.9668 -0.9581 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E02 mock treatment 133342.0 -23900.0 -0.64 112687.0 -15600.0 -0.48 184810.0 38461.011183049 0.840225507935456 -0.1637 -0.1408 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E03 compound treatment 152243.0 -5020.0 -0.13 123503.0 -4750.0 -0.14 150608.0 4259.01118304901 0.103281414646598 -0.0949 -0.4397 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E04 compound treatment 157734.0 473.0 0.01 139868.0 11600.0 0.32 148438.0 2089.01118304901 0.0510165041850067 0.2227 0.6807 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E05 compound treatment 150192.0 -7070.0 -0.18 127559.0 -699.0 -0.02 139356.0 -6992.98881695099 -0.175988467593949 -0.2174 -0.8602 3558819 ACon1_001047 O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](O)CC2=C)C1=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E06 compound treatment 150505.0 -6760.0 -0.17 132538.0 4280.0 0.12 136395.0 -9953.98881695099 -0.253027270740875 -0.1748 -0.5306 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E07 compound treatment 154690.0 -2570.0 -0.06 126900.0 -1360.0 -0.04 151168.0 4819.01118304901 0.116650421849545 0.0072 0.0515 3558866 ACon1_001049 C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E08 compound treatment 142401.0 -14900.0 -0.39 116864.0 -11400.0 -0.35 139189.0 -7159.98881695099 -0.180292532074716 -0.5277 -0.9593 3558836 ACon1_001050 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E09 mock treatment 160547.0 3290.0 0.08 126339.0 -1920.0 -0.06 135531.0 -10817.988816951 -0.27580023259117 -0.1448 -0.4942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E10 mock treatment 168182.0 10900.0 0.26 136175.0 7920.0 0.22 154106.0 7757.01118304901 0.186006972592838 0.3885 0.9902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E11 compound treatment 165048.0 7790.0 0.19 139411.0 11200.0 0.31 155080.0 8731.01118304901 0.208713920693847 0.4095 0.9756 3558576 ACon1_001051 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E12 compound treatment 161640.0 4380.0 0.11 146077.0 17800.0 0.48 153013.0 6664.01118304901 0.160357232076745 0.4348 0.8329 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E13 compound treatment 133228.0 -24000.0 -0.65 119920.0 -8340.0 -0.25 140523.0 -5825.98881695099 -0.146046098084064 -0.6021 -0.8495 3558756 ACon1_001053 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCC(C)[C@@H]3C[C@H]4OC(=O)C5=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)/C(=C/C)/[C@@H]5CC(=O)OC[C@@H]3[C@H]4C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E14 compound treatment 132182.0 -25100.0 -0.68 114168.0 -14100.0 -0.43 125464.0 -20884.988816951 -0.551418868317951 -0.9589 -0.984 1859 ACon1_001054 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E15 compound treatment 152297.0 -4960.0 -0.13 134832.0 6570.0 0.19 140854.0 -5494.98881695099 -0.137596047708643 -0.0445 -0.1689 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E16 compound treatment 145513.0 -11700.0 -0.3 128440.0 182.0 0.01 131651.0 -14697.988816951 -0.379748211107959 -0.3917 -0.8052 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E17 mock treatment 141423.0 -15800.0 -0.42 122203.0 -6050.0 -0.18 139734.0 -6614.98881695099 -0.166264186149352 -0.4395 -0.9118 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E18 mock treatment 145751.0 -11500.0 -0.3 126904.0 -1350.0 -0.04 139270.0 -7078.98881695099 -0.178204327290575 -0.2975 -0.8522 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E19 compound treatment 154593.0 -2670.0 -0.07 124148.0 -4110.0 -0.12 145822.0 -526.988816950994 -0.0129803771288826 -0.1162 -0.8352 3557853 ACon1_001057 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC43C)C(=O)O)C2C1(C)O)C(=O)OC6OC(CO)C(O)C(O)C6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E20 compound treatment 150806.0 -6450.0 -0.16 123980.0 -4280.0 -0.13 141772.0 -4576.98881695099 -0.114258244148173 -0.2336 -0.9877 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E21 compound treatment 139738.0 -17500.0 -0.46 104292.0 -24000.0 -0.76 121563.0 -24785.988816951 -0.663594475531221 -1.0911 -0.9806 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E22 compound treatment 164866.0 7610.0 0.19 139633.0 11400.0 0.32 154872.0 8523.01118304901 0.203876610755787 0.4076 0.9709 3559026 ACon1_001060 CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)C(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E23 compound treatment 154750.0 -2510.0 -0.06 127126.0 -1130.0 -0.03 144487.0 -1861.98881695099 -0.0460651702440496 -0.0821 -0.9678 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 E24 compound treatment 147926.0 -9330.0 -0.24 127528.0 -730.0 -0.02 132372.0 -13976.988816951 -0.360221143125343 -0.3586 -0.8278 3552689 ACon1_001062 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F01 mock treatment 157622.0 361.0 0.01 112596.0 -15700.0 -0.48 121579.0 -24769.988816951 -0.663127935324805 -0.6565 -0.8002 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F02 mock treatment 151724.0 -5540.0 -0.14 111972.0 -16300.0 -0.5 136247.0 -10101.988816951 -0.256918678050391 -0.5201 -0.893 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F03 compound treatment 157736.0 475.0 0.01 99128.0 -29100.0 -0.95 143006.0 -3342.98881695099 -0.0831112457837415 -0.5894 -0.6183 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F04 compound treatment 166010.0 8750.0 0.21 117710.0 -10500.0 -0.32 144680.0 -1668.98881695099 -0.0412641013497046 -0.0851 -0.2209 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F05 compound treatment 181946.0 24700.0 0.57 124050.0 -4210.0 -0.12 143828.0 -2520.98881695099 -0.0625046875418576 0.2229 0.3783 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F06 compound treatment 152160.0 -5100.0 -0.13 125341.0 -2920.0 -0.09 157734.0 11385.011183049 0.269879690828508 0.0318 0.1021 3559139 ACon1_001066 C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CCC12)C(=O)C4=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F07 compound treatment 139677.0 -17600.0 -0.46 114198.0 -14100.0 -0.43 135409.0 -10939.988816951 -0.279026694521 -0.6774 -0.9795 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F08 compound treatment 154962.0 -2300.0 -0.06 103844.0 -24400.0 -0.78 151177.0 4828.01118304901 0.116864886902837 -0.4163 -0.5263 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F09 mock treatment 164243.0 6980.0 0.17 117953.0 -10300.0 -0.31 135083.0 -11265.988816951 -0.287661440882163 -0.2472 -0.5413 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F10 mock treatment 186699.0 29400.0 0.67 124958.0 -3300.0 -0.1 158373.0 12024.011183049 0.284454105841379 0.4973 0.674 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F11 compound treatment 168666.0 11400.0 0.27 144426.0 16200.0 0.44 153362.0 7013.01118304901 0.168566794561939 0.5116 0.9342 3558481 ACon1_001069 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F12 compound treatment 156240.0 -1020.0 -0.03 134580.0 6320.0 0.18 162078.0 15729.011183049 0.36781914447242 0.3011 0.7345 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F13 compound treatment 158637.0 1380.0 0.03 127891.0 -367.0 -0.01 140862.0 -5486.98881695099 -0.137392048667464 -0.0657 -0.463 3559015 ACon1_001071 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)c([C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F14 compound treatment 154736.0 -2520.0 -0.06 113058.0 -15200.0 -0.47 139680.0 -6668.98881695099 -0.16765185564408 -0.4035 -0.8055 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F15 compound treatment 158873.0 1610.0 0.04 119600.0 -8660.0 -0.26 129750.0 -16598.988816951 -0.431704979880834 -0.3761 -0.7441 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F16 compound treatment 195996.0 38700.0 0.86 116800.0 -11500.0 -0.35 194602.0 48253.011183049 1.02519216098785 0.8904 0.6427 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F17 mock treatment 167755.0 10500.0 0.25 113329.0 -14900.0 -0.46 137886.0 -8462.98881695099 -0.214041612999257 -0.2421 -0.4275 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F18 mock treatment 146445.0 -10800.0 -0.28 124547.0 -3710.0 -0.11 154338.0 7989.01118304901 0.191428394320668 -0.1136 -0.3196 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F19 compound treatment 168657.0 11400.0 0.27 136209.0 7950.0 0.22 151238.0 4889.01118304901 0.118318155551295 0.3563 0.9533 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F20 compound treatment 169934.0 12700.0 0.3 131059.0 2800.0 0.08 158369.0 12020.011183049 0.284363055161369 0.3864 0.9107 3552025 ACon1_001076 C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\[C@H](O)[C@H](C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F21 compound treatment 169086.0 11800.0 0.28 123093.0 -5160.0 -0.15 148622.0 2273.01118304901 0.0554768031044037 0.1081 0.3298 3553341 ACon1_001077 CC(=O)O[C@@H]1CC2[C@@]3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CC[C@@]2(C)[C@]4(C)CCC(O)(C14)[C@]5(C)CCC(O5)C(C)(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F22 compound treatment 177851.0 20600.0 0.48 148775.0 20500.0 0.55 159496.0 13147.011183049 0.309926435815755 0.7773 0.975 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F23 compound treatment 166381.0 9120.0 0.22 135602.0 7340.0 0.21 149984.0 3635.01118304901 0.0883274506115717 0.2986 0.9449 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 F24 compound treatment 158066.0 805.0 0.02 148851.0 20600.0 0.56 159542.0 13193.011183049 0.310966010380982 0.5116 0.8037 3558760 ACon1_001080 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@@H](O)C[C@@]31O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G01 compound treatment 147146.0 -10100.0 -0.26 132281.0 4020.0 0.12 147504.0 1155.01118304901 0.0282929935800099 -0.0676 -0.2362 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G02 compound treatment 122139.0 -35100.0 -0.98 116574.0 -11700.0 -0.35 114303.0 -32045.988816951 -0.881006199345785 -1.2803 -0.9372 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G03 mock treatment 156041.0 -1220.0 -0.03 123549.0 -4710.0 -0.14 141096.0 -5252.98881695099 -0.131429906810289 -0.1738 -0.8969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G04 mock treatment 121527.0 -35700.0 -1.0 119647.0 -8610.0 -0.26 104674.0 -41674.988816951 -1.18817128448781 -1.413 -0.8972 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G05 compound treatment 171589.0 14300.0 0.34 132534.0 4280.0 0.12 147761.0 1412.01118304901 0.0345594192433825 0.2882 0.7891 3555886 ACon1_001083 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c5ccc(O)c(O)c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G06 compound treatment 176266.0 19000.0 0.45 133105.0 4850.0 0.14 152704.0 6355.01118304901 0.153073268109847 0.4269 0.8654 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G07 compound treatment 158011.0 750.0 0.02 132964.0 4710.0 0.13 137206.0 -9142.98881695099 -0.231772843858546 -0.0455 -0.1696 3558875 ACon1_001085 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3CC=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G08 compound treatment 168077.0 10800.0 0.26 132313.0 4060.0 0.12 160068.0 13719.011183049 0.322832088274738 0.4041 0.9373 3558860 ACon1_001086 C/C(=C\CCC(C)(O)C=C)/C(=O)OCC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G09 compound treatment 167000.0 9740.0 0.24 135511.0 7250.0 0.2 142936.0 -3412.98881695099 -0.0848712608949699 0.2056 0.6347 3558972 ACon1_001087 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G10 compound treatment 170765.0 13500.0 0.32 138051.0 9790.0 0.27 152300.0 5951.01118304901 0.143528108572202 0.428 0.9559 3557781 ACon1_001088 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G11 compound treatment 164920.0 7660.0 0.19 129576.0 1320.0 0.04 155016.0 8667.01118304901 0.207226198845439 0.2494 0.886 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G12 compound treatment 168074.0 10800.0 0.26 146862.0 18600.0 0.5 156778.0 10429.011183049 0.247965279907379 0.5854 0.944 3558250 ACon1_001090 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2Oc3cc4oc(=O)ccc4cc3[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G13 compound treatment 152042.0 -5220.0 -0.13 133219.0 4960.0 0.14 138659.0 -7689.98881695099 -0.193984271519143 -0.1067 -0.3895 3553160 ACon1_001091 C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)C4CC[C@]23C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G14 compound treatment 154349.0 -2910.0 -0.07 121874.0 -6380.0 -0.19 138179.0 -8169.98881695099 -0.206426683328431 -0.2711 -0.9352 3558272 ACon1_001092 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O)OC(=O)/C=C/c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G15 compound treatment 152843.0 -4420.0 -0.11 138749.0 10500.0 0.29 136491.0 -9857.98881695099 -0.250505211128913 -0.0399 -0.0995 3558437 ACon1_001093 CO[C@@H]1CC(OC2CCC3(C)C(CCC4(CCC(C5=CC(=O)OC5)C6(C)CCC34)C6=O)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G16 compound treatment 178480.0 21200.0 0.5 139528.0 11300.0 0.31 146703.0 354.011183049006 0.00869455978856798 0.4733 0.8049 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G17 compound treatment 177848.0 20600.0 0.48 133645.0 5390.0 0.15 146729.0 380.011183049006 0.00933232828581688 0.3729 0.7354 3557962 ACon1_001095 OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C(O)C=C(COC(=O)c4ccccc4)C32)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G18 compound treatment 176544.0 19300.0 0.45 139009.0 10800.0 0.3 155832.0 9483.01118304901 0.226149438883203 0.5661 0.9602 3558116 ACon1_001096 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G19 mock treatment 165551.0 8290.0 0.2 130024.0 1770.0 0.05 142796.0 -3552.98881695099 -0.0883937476902036 0.0948 0.4195 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G20 mock treatment 165108.0 7850.0 0.19 135720.0 7460.0 0.21 161527.0 15178.011183049 0.355542766553202 0.4373 0.9603 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G21 compound treatment 175362.0 18100.0 0.43 131165.0 2910.0 0.08 145492.0 -856.988816950994 -0.0211315951141661 0.2831 0.6485 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G22 compound treatment 175955.0 18700.0 0.44 136810.0 8550.0 0.24 145606.0 -742.988816950994 -0.0183137194648914 0.383 0.7617 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G23 compound treatment 155851.0 -1410.0 -0.04 135654.0 7400.0 0.21 144240.0 -2108.98881695099 -0.0522184792035807 0.0701 0.3211 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 G24 compound treatment 147759.0 -9500.0 -0.24 122147.0 -6110.0 -0.18 145170.0 -1178.98881695099 -0.0291022882556882 -0.2625 -0.8591 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H01 compound treatment 143289.0 -14000.0 -0.36 119929.0 -8330.0 -0.25 99285.0 -47063.988816951 -1.37030595003336 -1.1454 -0.7956 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H02 compound treatment 137495.0 -19800.0 -0.52 117001.0 -11300.0 -0.34 118872.0 -27476.988816951 -0.742835636612189 -0.9288 -0.9562 3558698 ACon1_001102 CC(=O)OC/C=C(\CO)/CC/C=C(\C)/CC/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H03 mock treatment 168577.0 11300.0 0.27 134982.0 6720.0 0.19 136803.0 -9545.98881695099 -0.24231988810357 0.1275 0.3099 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H04 mock treatment 155817.0 -1440.0 -0.04 124939.0 -3320.0 -0.1 134203.0 -12145.988816951 -0.311066458201135 -0.2568 -0.7829 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H05 compound treatment 173496.0 16200.0 0.39 122924.0 -5330.0 -0.16 142078.0 -4270.98881695099 -0.106510713389989 0.0701 0.1629 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H06 compound treatment 165040.0 7780.0 0.19 138926.0 10700.0 0.3 135505.0 -10843.988816951 -0.27648761369045 0.1217 0.2715 3559864 ACon1_001104 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4nc6ccccc6c5O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H07 compound treatment 174198.0 16900.0 0.4 124319.0 -3940.0 -0.12 137121.0 -9227.98881695099 -0.233995004386983 0.0299 0.0623 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H08 compound treatment 174510.0 17200.0 0.41 113861.0 -14400.0 -0.44 140972.0 -5376.98881695099 -0.134588169461883 -0.0967 -0.1568 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H09 compound treatment 202281.0 45000.0 0.99 149154.0 20900.0 0.56 156842.0 10493.011183049 0.249436485275943 1.0392 0.8929 3557902 ACon1_001107 COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H10 compound treatment 203510.0 46200.0 1.01 146573.0 18300.0 0.5 167271.0 20922.011183049 0.48149355191605 1.1493 0.9376 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H11 compound treatment 181190.0 23900.0 0.56 129384.0 1130.0 0.03 141630.0 -4718.98881695099 -0.117858879488899 0.272 0.4774 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H12 compound treatment 171366.0 14100.0 0.34 146697.0 18400.0 0.5 151617.0 5268.01118304901 0.127334696903694 0.5574 0.9033 3554509 ACon1_001110 CO[C@H]/1\C=C\[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC\C=C1/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H13 compound treatment 155706.0 -1550.0 -0.04 146482.0 18200.0 0.5 85976.0 -60372.988816951 -1.85548933010084 -0.8078 -0.4206 3559031 ACon1_001111 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H14 compound treatment 153847.0 -3410.0 -0.09 130113.0 1860.0 0.05 140116.0 -6232.98881695099 -0.156462079349652 -0.1091 -0.5855 3554525 ACon1_001112 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)CCl)C1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H15 compound treatment 158255.0 994.0 0.02 127573.0 -685.0 -0.02 129855.0 -16493.988816951 -0.428817197039423 -0.2448 -0.5693 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H16 compound treatment 156389.0 -872.0 -0.02 126750.0 -1510.0 -0.04 136657.0 -9691.98881695099 -0.246148036650571 -0.1801 -0.7176 1106761 ACon1_001114 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3CC(=O)CC(CC(=O)CCc4ccc(O)cc4)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H17 compound treatment 180786.0 23500.0 0.55 125404.0 -2850.0 -0.08 147161.0 812.011183049006 0.0199132247150472 0.2793 0.5039 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H18 compound treatment 170384.0 13100.0 0.31 122825.0 -5430.0 -0.16 133506.0 -12842.988816951 -0.329704923214382 -0.1016 -0.2101 3558839 ACon1_001116 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H19 mock treatment 172612.0 15400.0 0.37 120223.0 -8030.0 -0.24 140466.0 -5882.98881695099 -0.147503135490396 -0.0128 -0.0277 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H20 mock treatment 171933.0 14700.0 0.35 127840.0 -418.0 -0.01 144567.0 -1781.98881695099 -0.0440743474284811 0.1698 0.4806 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H21 compound treatment 181198.0 23900.0 0.56 130137.0 1880.0 0.05 130515.0 -15833.988816951 -0.410713805982661 0.1155 0.1664 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H22 compound treatment 118089.0 -39200.0 -1.11 92015.0 -36200.0 -1.22 99519.0 -46829.988816951 -1.36223556683347 -2.131 -0.9965 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H23 compound treatment 191159.0 33900.0 0.77 150376.0 22100.0 0.59 151061.0 4712.01118304901 0.114099717178612 0.8508 0.8719 3559898 ACon1_001119 C[C@@H]1C(O)O[C@@H]2[C@H]1[C@@H](O)C[C@](C)(C=C)[C@H]2C(=C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 H24 compound treatment 172714.0 15500.0 0.37 147256.0 19000.0 0.51 159063.0 12714.011183049 0.300126191446431 0.6831 0.9751 3559171 ACon1_001120 OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4C(=O)C[C@@H](Oc4c2)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I01 compound treatment 133095.0 -24200.0 -0.65 116673.0 -11600.0 -0.35 125714.0 -20634.988816951 -0.544336006080796 -0.893 -0.9723 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I02 compound treatment 132968.0 -24300.0 -0.65 104098.0 -24200.0 -0.77 119357.0 -26991.988816951 -0.728439190855262 -1.2438 -0.9978 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I03 compound treatment 184658.0 27400.0 0.63 135748.0 7490.0 0.21 184082.0 37733.011183049 0.826057761423401 0.9632 0.9081 3559282 ACon1_001123 OC[C@H]1O[C@@H](Oc2ccc(CC=C)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I04 compound treatment 167252.0 9990.0 0.24 133202.0 4940.0 0.14 130095.0 -16253.988816951 -0.42222449777023 -0.0228 -0.045 3558801 ACon1_001124 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=C[C@@H](O)[C@@]3(C)O)[C@@](C)(O)C[C@@H]2OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I05 mock treatment 137393.0 -19900.0 -0.53 123420.0 -4840.0 -0.14 135623.0 -10725.988816951 -0.273368941222473 -0.545 -0.8917 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I06 mock treatment 140098.0 -17200.0 -0.45 125782.0 -2480.0 -0.07 130233.0 -16115.988816951 -0.41843869364162 -0.5443 -0.8778 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I07 compound treatment 148778.0 -8480.0 -0.22 134671.0 6410.0 0.18 139607.0 -6741.98881695099 -0.169528580543338 -0.1183 -0.3585 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I08 compound treatment 156649.0 -612.0 -0.02 126736.0 -1520.0 -0.04 141709.0 -4639.98881695099 -0.115855287994462 -0.1014 -0.8108 3554178 ACon1_001126 CCC(CCCCC(=O)CCCCC1CCC(=O)O1)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](OC(=O)C)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I09 compound treatment 136147.0 -21100.0 -0.56 112831.0 -15400.0 -0.48 130927.0 -15421.988816951 -0.399455047051987 -0.8301 -0.9904 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I10 compound treatment 162280.0 5020.0 0.12 139903.0 11600.0 0.32 153312.0 6963.01118304901 0.167391764064497 0.3548 0.9219 3557509 ACon1_001128 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c(O)c4c(=O)cc(oc24)c5ccc(O)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I11 compound treatment 155541.0 -1720.0 -0.04 132452.0 4190.0 0.12 150163.0 3814.01118304901 0.0926233032216073 0.0978 0.6209 3558722 ACon1_001129 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C)C(OC4OC(C)C(O)C(O)C4O)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I12 compound treatment 164261.0 7000.0 0.17 139292.0 11000.0 0.31 149347.0 2998.01118304901 0.0729995159895425 0.3184 0.886 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I13 compound treatment 133989.0 -23300.0 -0.63 110991.0 -17300.0 -0.54 133654.0 -12694.988816951 -0.32573978110522 -0.8583 -0.9694 3558785 ACon1_001131 CC1(C)C2CCC1(C)C(C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I14 compound treatment 139914.0 -17300.0 -0.46 114083.0 -14200.0 -0.43 126460.0 -19888.988816951 -0.523275292349244 -0.8168 -0.9968 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I15 compound treatment 165315.0 8050.0 0.2 132065.0 3810.0 0.11 150539.0 4190.01118304901 0.101630815694553 0.2348 0.9534 3558862 ACon1_001133 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(OC(=O)/C(=C/CCC(C)(O)C=C)/C)C(O)C7O)OC=CC46O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I16 compound treatment 166950.0 9690.0 0.23 126786.0 -1470.0 -0.04 138881.0 -7467.98881695099 -0.188243283327695 0.0021 0.0067 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I17 compound treatment 141950.0 -15300.0 -0.4 116571.0 -11700.0 -0.35 144671.0 -1677.98881695099 -0.0414878494346588 -0.4601 -0.8572 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I18 compound treatment 124357.0 -32900.0 -0.91 106297.0 -22000.0 -0.69 120778.0 -25570.988816951 -0.686550512073814 -1.3245 -0.9907 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I19 compound treatment 166741.0 9480.0 0.23 122582.0 -5680.0 -0.17 151360.0 5011.01118304901 0.121222979901329 0.1055 0.3408 3557913 ACon1_001137 CC1OC(OC2C(O)C(O)COC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I20 compound treatment 150275.0 -6990.0 -0.18 121025.0 -7230.0 -0.22 133953.0 -12395.988816951 -0.317741431901973 -0.4108 -0.9704 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I21 mock treatment 154425.0 -2840.0 -0.07 128552.0 294.0 0.01 146529.0 180.011183049006 0.00442361901181852 -0.0337 -0.4683 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I22 mock treatment 159621.0 2360.0 0.06 130236.0 1980.0 0.06 158635.0 12286.011183049 0.290412947360018 0.2343 0.7768 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I23 compound treatment 139970.0 -17300.0 -0.46 109368.0 -18900.0 -0.59 133907.0 -12441.988816951 -0.318970876838801 -0.7878 -0.9716 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 I24 compound treatment 165539.0 8280.0 0.2 140075.0 11800.0 0.33 171568.0 25219.011183049 0.572871069204108 0.6367 0.9222 3554553 ACon1_001140 COC(=O)[C@]1(C)CC[C@H](O)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2[C@H](O)C[C@](C)(C=C)[C@@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J01 compound treatment 148358.0 -8900.0 -0.23 120591.0 -7670.0 -0.23 143790.0 -2558.98881695099 -0.0634548290017829 -0.3007 -0.9124 3557527 ACon1_001141 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J02 compound treatment 153444.0 -3820.0 -0.1 122334.0 -5920.0 -0.18 139235.0 -7113.98881695099 -0.179106498192875 -0.2605 -0.9691 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J03 compound treatment 157161.0 -99.6 0.0 116986.0 -11300.0 -0.34 146672.0 323.011183049006 0.00793400151419805 -0.1941 -0.568 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J04 compound treatment 164626.0 7370.0 0.18 141474.0 13200.0 0.37 144938.0 -1410.98881695099 -0.0348556363246414 0.2947 0.7208 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J05 mock treatment 166560.0 9300.0 0.23 120866.0 -7390.0 -0.22 142322.0 -4026.98881695099 -0.100344257316075 -0.0551 -0.1664 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J06 mock treatment 150251.0 -7010.0 -0.18 126321.0 -1940.0 -0.06 155709.0 9360.01118304901 0.223303306257338 -0.0069 -0.0237 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J07 compound treatment 98998.0 -58300.0 -1.77 72426.0 -55800.0 -2.05 99559.0 -46789.988816951 -1.36085751527767 -2.9941 -0.9867 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J08 compound treatment 158411.0 1150.0 0.03 116110.0 -12100.0 -0.37 138631.0 -7717.98881695099 -0.194708971238372 -0.3092 -0.7387 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J09 compound treatment 164882.0 7620.0 0.19 120712.0 -7550.0 -0.23 150128.0 3779.01118304901 0.0917837233080155 0.0301 0.0984 3558931 ACon1_001147 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3O[C@@H](CC(=O)c3c2O)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J10 compound treatment 184919.0 27700.0 0.64 135434.0 7180.0 0.2 171432.0 25083.011183049 0.570015122909971 0.8136 0.9266 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J11 compound treatment 171306.0 14000.0 0.34 140487.0 12200.0 0.34 158059.0 11710.011183049 0.277299661468716 0.55 0.996 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J12 compound treatment 183734.0 26500.0 0.61 139977.0 11700.0 0.33 186232.0 39883.011183049 0.867729064158759 1.042 0.9385 3554146 ACon1_001150 CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J13 compound treatment 165542.0 8280.0 0.2 130507.0 2250.0 0.06 132964.0 -13384.988816951 -0.344260482958103 -0.0451 -0.1115 3559043 ACon1_001151 CC(C)(O)C1CCC(C)(O1)C2[C@H](O)C[C@@]3(C)C4CC=C5C(C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J14 compound treatment 149569.0 -7690.0 -0.2 109467.0 -18800.0 -0.59 135947.0 -10401.988816951 -0.264818718097801 -0.6051 -0.899 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J15 compound treatment 147302.0 -9960.0 -0.26 114123.0 -14100.0 -0.43 141681.0 -4667.98881695099 -0.116565300820242 -0.4653 -0.9007 3559081 ACon1_001153 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3ccc(C=C)cc3)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J16 compound treatment 119608.0 -37700.0 -1.06 111228.0 -17000.0 -0.53 115768.0 -30580.988816951 -0.836194759881826 -1.4007 -0.9653 3552097 ACon1_001154 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J17 compound treatment 152283.0 -4980.0 -0.13 107589.0 -20700.0 -0.65 141725.0 -4623.98881695099 -0.115449625947854 -0.5149 -0.7657 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J18 compound treatment 155256.0 -2000.0 -0.05 141621.0 13400.0 0.37 158782.0 12433.011183049 0.29375197810842 0.3538 0.7455 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J19 compound treatment 161750.0 4490.0 0.11 117214.0 -11000.0 -0.33 145645.0 -703.988816950994 -0.0173501944010482 -0.1393 -0.3951 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J20 compound treatment 163495.0 6230.0 0.15 122209.0 -6050.0 -0.18 149552.0 3203.01118304901 0.0779392752665936 0.0294 0.1184 3558844 ACon1_001158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J21 mock treatment 160247.0 2990.0 0.07 128186.0 -71.7 0.0 152147.0 5798.01118304901 0.139906768745612 0.1222 0.7724 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J22 mock treatment 181444.0 24200.0 0.56 138002.0 9740.0 0.27 180463.0 34114.011183049 0.754736336362266 0.9177 0.9367 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J23 compound treatment 165978.0 8720.0 0.21 139295.0 11000.0 0.31 154826.0 8477.01118304901 0.202805956880656 0.417 0.9811 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 J24 compound treatment 156211.0 -1050.0 -0.03 143261.0 15000.0 0.41 172775.0 26426.011183049 0.598115811122867 0.5682 0.7817 3552652 ACon1_001160 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@]4(C)[C@H](CCC=C4C)[C@@]1(C)CC[C@](C)(O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K01 compound treatment 145856.0 -11400.0 -0.29 124750.0 -3510.0 -0.1 138438.0 -7910.98881695099 -0.199707952403391 -0.345 -0.9308 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K02 compound treatment 141956.0 -15300.0 -0.4 106958.0 -21300.0 -0.67 131523.0 -14825.988816951 -0.383225086536069 -0.8404 -0.9648 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K03 compound treatment 152867.0 -4390.0 -0.11 137283.0 9030.0 0.25 154614.0 8265.01118304901 0.197867587325233 0.1964 0.5774 3558575 ACon1_001163 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K04 compound treatment 145399.0 -11900.0 -0.31 130221.0 1960.0 0.06 129640.0 -16708.988816951 -0.434732549908325 -0.3956 -0.7391 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K05 compound treatment 172600.0 15300.0 0.37 123205.0 -5050.0 -0.15 144284.0 -2064.98881695099 -0.0511216077922582 0.0952 0.2391 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K06 compound treatment 179987.0 22700.0 0.53 134020.0 5760.0 0.16 161191.0 14842.011183049 0.348035980384137 0.6016 0.9184 3552732 ACon1_001166 C[C@@H]1N2[C@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@@H]5C(=O)N[C@]2(C)c6nc7ccccc7c(=O)n56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K07 mock treatment 172444.0 15200.0 0.36 130152.0 1890.0 0.05 157651.0 11302.011183049 0.267982310267334 0.3952 0.8712 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K08 mock treatment 172097.0 14800.0 0.35 125275.0 -2980.0 -0.09 154811.0 8462.01118304901 0.202456762881108 0.2708 0.6491 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K09 compound treatment 150637.0 -6620.0 -0.17 114982.0 -13300.0 -0.41 122382.0 -23966.988816951 -0.639782486653455 -0.7009 -0.9032 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K10 compound treatment 170988.0 13700.0 0.33 142542.0 14300.0 0.39 154422.0 8073.01118304901 0.193389347140363 0.5287 0.9646 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K11 compound treatment 162834.0 5570.0 0.14 144945.0 16700.0 0.46 147908.0 1559.01118304901 0.0381389946170896 0.3642 0.7626 3558728 ACon1_001169 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C(=O)CCc4ccc(O)cc4)c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K12 compound treatment 166826.0 9570.0 0.23 139962.0 11700.0 0.33 157997.0 11648.011183049 0.275885330158281 0.481 0.9906 3558883 ACon1_001170 COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K13 compound treatment 144430.0 -12800.0 -0.33 126011.0 -2250.0 -0.07 128825.0 -17523.988816951 -0.457236842361383 -0.4943 -0.8679 3558821 ACon1_001171 OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4C(O)CC3=C)C2=C)C(O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K14 compound treatment 158013.0 752.0 0.02 121566.0 -6690.0 -0.2 141644.0 -4704.98881695099 -0.117503735607858 -0.1721 -0.7414 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K15 mock treatment 155726.0 -1530.0 -0.04 115975.0 -12300.0 -0.37 146410.0 61.0111830490059 0.00149988205339037 -0.2371 -0.6311 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K16 mock treatment 155185.0 -2080.0 -0.05 120767.0 -7490.0 -0.22 138078.0 -8270.98881695099 -0.209049919844992 -0.2799 -0.9013 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K17 compound treatment 161211.0 3950.0 0.1 118872.0 -9390.0 -0.28 144219.0 -2129.98881695099 -0.0527420985024165 -0.1373 -0.4526 3558508 ACon1_001173 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/C(C)C(=O)C2(O)C[C@@](C)(OC(=O)C)[C@H](OC(=O)C)C2[C@H]3OC(=O)CC[C@]31OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K18 compound treatment 163714.0 6450.0 0.16 137848.0 9590.0 0.27 136575.0 -9773.98881695099 -0.248299760654727 0.1029 0.2583 3558941 ACon1_001174 CC(C)CC(=O)c1c(O)cc(O)cc1OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K19 compound treatment 172010.0 14700.0 0.35 129773.0 1520.0 0.04 152688.0 6339.01118304901 0.152695712091748 0.3167 0.8199 3558693 ACon1_001175 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)C(C)Cl)C1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K20 compound treatment 168850.0 11600.0 0.28 124262.0 -4000.0 -0.12 148179.0 1830.01118304901 0.0447290884388017 0.1191 0.3887 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K21 compound treatment 191637.0 34400.0 0.78 141471.0 13200.0 0.37 166018.0 19669.011183049 0.454396082076736 0.9216 0.9491 3559019 ACon1_001177 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C8[C@@H]9CC(C)(C)CC[C@@]9(CC[C@]87C)C(=O)O)[C@]5(C)CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K22 compound treatment 174306.0 17000.0 0.4 135667.0 7410.0 0.21 155079.0 8730.01118304901 0.208690679693483 0.4747 0.948 3559027 ACon1_001178 CC(=O)OC[C@]1(O)C[C@@]2(C[C@H]1CC[C@H]23)CC[C@@H]4[C@@](C)(CCC[C@@]34C)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K23 mock treatment 160580.0 3320.0 0.08 131330.0 3070.0 0.09 150707.0 4358.01118304901 0.105648380979035 0.1592 0.9941 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 K24 mock treatment 170401.0 13100.0 0.32 138626.0 10400.0 0.29 163105.0 16756.011183049 0.390589308824644 0.5747 0.9918 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L01 compound treatment 152950.0 -4310.0 -0.11 134359.0 6100.0 0.17 100208.0 -46140.988816951 -1.33855963896706 -0.7358 -0.5434 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L02 compound treatment 148301.0 -8960.0 -0.23 122078.0 -6180.0 -0.18 132470.0 -13878.988816951 -0.357574494693146 -0.4451 -0.9614 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L03 compound treatment 150904.0 -6360.0 -0.16 129218.0 960.0 0.03 136160.0 -10188.988816951 -0.259208026517588 -0.227 -0.7399 3554516 ACon1_001181 CO[C@H]1C(=O)Nc2ccc(/C=C/C3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L04 compound treatment 161708.0 4450.0 0.11 133800.0 5540.0 0.16 125188.0 -21160.988816951 -0.559252982630275 -0.1687 -0.2853 3559072 ACon1_001182 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L05 compound treatment 167584.0 10300.0 0.25 104782.0 -23500.0 -0.75 113199.0 -33149.988816951 -0.915099581398891 -0.8157 -0.6755 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L06 compound treatment 154695.0 -2570.0 -0.06 95931.0 -32300.0 -1.07 119388.0 -26960.988816951 -0.727520735919573 -1.074 -0.83 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L07 mock treatment 168961.0 11700.0 0.28 128064.0 -194.0 -0.01 130479.0 -15869.988816951 -0.411699116558134 -0.0782 -0.1568 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L08 mock treatment 170569.0 13300.0 0.32 129462.0 1200.0 0.03 135938.0 -10410.988816951 -0.265055969089431 0.0512 0.1231 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L09 compound treatment 197690.0 40400.0 0.9 161220.0 33000.0 0.85 151486.0 5137.01118304901 0.124220649395933 1.0822 0.8698 3558935 ACon1_001185 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L10 compound treatment 181130.0 23900.0 0.56 138143.0 9890.0 0.28 154135.0 7786.01118304901 0.18668508891049 0.588 0.9078 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L11 compound treatment 185527.0 28300.0 0.65 149505.0 21200.0 0.57 154844.0 8495.01118304901 0.203224945703212 0.8221 0.9253 3557542 ACon1_001187 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)c(C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)c(O)c6)c3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L12 compound treatment 172862.0 15600.0 0.37 146218.0 18000.0 0.49 154880.0 8531.01118304901 0.204062779456791 0.6144 0.9499 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L13 compound treatment 139110.0 -18200.0 -0.48 124570.0 -3690.0 -0.11 96290.0 -50058.988816951 -1.47494281937649 -1.191 -0.7661 3558939 ACon1_001189 CC(=O)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L14 compound treatment 130099.0 -27200.0 -0.74 111238.0 -17000.0 -0.53 124420.0 -21928.988816951 -0.58113347120535 -1.0668 -0.9896 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L15 mock treatment 159601.0 2340.0 0.06 133023.0 4770.0 0.14 140357.0 -5991.98881695099 -0.150290951254626 0.0252 0.1193 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L16 mock treatment 154435.0 -2830.0 -0.07 128546.0 288.0 0.01 124606.0 -21742.988816951 -0.575823290439118 -0.3687 -0.6354 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L17 compound treatment 171379.0 14100.0 0.34 123980.0 -4280.0 -0.13 135538.0 -10810.988816951 -0.275615189312897 -0.037 -0.0816 3559131 ACon1_001191 C[C@@]1(CCC[C@@]2(C)C3CCC4CC3(C[C@@]4(O)CO)CCC12)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L18 compound treatment 183594.0 26300.0 0.61 135311.0 7050.0 0.2 132389.0 -13959.988816951 -0.359761902036138 0.2585 0.3522 3559237 ACon1_001192 O[C@H]1[C@@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)c(O)cc(O)c2C1=O)c6ccc(O)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L19 compound treatment 151902.0 -5360.0 -0.14 112474.0 -15800.0 -0.49 118737.0 -27611.988816951 -0.746851970880389 -0.7908 -0.8768 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L20 compound treatment 156403.0 -858.0 -0.02 108469.0 -19800.0 -0.62 124623.0 -21725.988816951 -0.575338302745214 -0.7028 -0.8303 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L21 compound treatment 191472.0 34200.0 0.77 162256.0 34000.0 0.88 145050.0 -1298.98881695099 -0.03207705952287 0.9334 0.7988 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L22 compound treatment 172197.0 14900.0 0.36 150942.0 22700.0 0.61 156884.0 10535.011183049 0.250401640678533 0.7008 0.938 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L23 mock treatment 175146.0 17900.0 0.42 148299.0 20000.0 0.54 153535.0 7186.01118304901 0.172629503087919 0.6564 0.9267 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 L24 mock treatment 179078.0 21800.0 0.51 152991.0 24700.0 0.66 159292.0 12943.011183049 0.305312540661501 0.8504 0.9594 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M01 compound treatment 116266.0 -41000.0 -1.17 108503.0 -19800.0 -0.62 138125.0 -8223.98881695099 -0.207828982847832 -1.1529 -0.8605 2110684 ACon1_001197 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43C=O)OC(=O)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M02 compound treatment 147569.0 -9690.0 -0.25 128339.0 81.3 0.0 140790.0 -5558.98881695099 -0.139228433498117 -0.2229 -0.7809 3558775 ACon1_001198 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M03 compound treatment 153230.0 -4030.0 -0.1 132027.0 3770.0 0.11 140641.0 -5707.98881695099 -0.143031543660167 -0.0791 -0.3837 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M04 compound treatment 159374.0 2110.0 0.05 132062.0 3800.0 0.11 149044.0 2695.01118304901 0.0656862669347295 0.131 0.9528 3558815 ACon1_001200 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M05 compound treatment 147902.0 -9360.0 -0.24 127670.0 -588.0 -0.02 151160.0 4811.01118304901 0.116459775802658 -0.0814 -0.3041 3553725 ACon1_001201 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(CN3CCCC3C(=O)O)[C@@H]21)/CO)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M06 compound treatment 156668.0 -593.0 -0.01 123780.0 -4480.0 -0.13 147076.0 727.011183049006 0.0178336985185645 -0.0746 -0.5557 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M07 compound treatment 136024.0 -21200.0 -0.57 118109.0 -10100.0 -0.31 139240.0 -7108.98881695099 -0.178977603612248 -0.6072 -0.9085 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M08 compound treatment 153704.0 -3560.0 -0.09 129107.0 849.0 0.02 172118.0 25769.011183049 0.584397113133146 0.2998 0.5066 3558868 ACon1_001204 CC(=O)CCCCCCCc1[nH]c2ccccc2c(=O)c1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M09 mock treatment 150764.0 -6500.0 -0.17 132923.0 4670.0 0.13 154560.0 8211.01118304901 0.19660863560331 0.0949 0.328 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M10 mock treatment 172614.0 15400.0 0.37 127161.0 -1100.0 -0.03 142156.0 -4192.98881695099 -0.104538379126662 0.1324 0.3468 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M11 compound treatment 149205.0 -8060.0 -0.21 125526.0 -2730.0 -0.08 141700.0 -4648.98881695099 -0.116083491932529 -0.2322 -0.9301 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M12 compound treatment 161901.0 4640.0 0.11 120474.0 -7780.0 -0.23 147377.0 1028.01118304901 0.025192470145323 -0.0539 -0.207 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M13 mock treatment 117448.0 -39800.0 -1.13 110149.0 -18100.0 -0.56 129073.0 -17275.988816951 -0.450375307032383 -1.2388 -0.9231 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M14 mock treatment 134367.0 -22900.0 -0.61 120030.0 -8230.0 -0.25 131941.0 -14407.988816951 -0.371882323532037 -0.7115 -0.9374 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M15 compound treatment 145463.0 -11800.0 -0.31 133132.0 4870.0 0.14 143852.0 -2496.98881695099 -0.0619047213631975 -0.1318 -0.3864 3558864 ACon1_001207 C/C(=C\CC[C@@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13OC(=O)\C(=C\CC[C@](C)(O)C=C)\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M16 compound treatment 160546.0 3290.0 0.08 132206.0 3950.0 0.11 142330.0 -4018.98881695099 -0.100142248055545 0.0542 0.3164 3558691 ACon1_001208 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(=C)CO)C1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M17 compound treatment 154995.0 -2270.0 -0.06 127793.0 -465.0 -0.01 154357.0 8008.01118304901 0.191872035020387 0.0701 0.3496 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M18 compound treatment 160422.0 3160.0 0.08 127699.0 -559.0 -0.02 145204.0 -1144.98881695099 -0.0282598639336037 0.0194 0.2292 3558942 ACon1_001210 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M19 compound treatment 124755.0 -32500.0 -0.9 105636.0 -22600.0 -0.72 127629.0 -18719.988816951 -0.490495459705623 -1.2174 -0.9727 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M20 compound treatment 136856.0 -20400.0 -0.54 119844.0 -8410.0 -0.25 156533.0 10184.011183049 0.242327820937332 -0.3191 -0.4941 3558700 ACon1_001212 CC(=O)OC/C=C(\C)/CC/C=C(\C)/C(C/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M21 compound treatment 153821.0 -3440.0 -0.09 136080.0 7820.0 0.22 153607.0 7258.01118304901 0.174319017985544 0.1779 0.6048 3614729 ACon1_001213 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M22 compound treatment 113998.0 -43300.0 -1.24 105639.0 -22600.0 -0.72 116991.0 -29357.988816951 -0.799155931374924 -1.5941 -0.9698 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M23 compound treatment 161006.0 3750.0 0.09 130682.0 2420.0 0.07 148690.0 2341.01118304901 0.0571238236425616 0.1266 0.9807 3558724 ACon1_001215 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 M24 compound treatment 155181.0 -2080.0 -0.05 122828.0 -5430.0 -0.16 135907.0 -10441.988816951 -0.265873278461338 -0.2765 -0.8775 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N01 compound treatment 103080.0 -54200.0 -1.62 85809.0 -42400.0 -1.47 99989.0 -46359.988816951 -1.34607106047803 -2.5604 -0.9971 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N02 compound treatment 138556.0 -18700.0 -0.49 111666.0 -16600.0 -0.51 125419.0 -20929.988816951 -0.552695120553799 -0.9013 -0.9989 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N03 compound treatment 147928.0 -9330.0 -0.24 126363.0 -1890.0 -0.06 129824.0 -16524.988816951 -0.429669560147117 -0.4184 -0.8451 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N04 compound treatment 120817.0 -36400.0 -1.02 92450.0 -35800.0 -1.2 101759.0 -44589.988816951 -1.28573274731401 -2.0268 -0.9957 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N05 compound treatment 146316.0 -10900.0 -0.28 125755.0 -2500.0 -0.07 148655.0 2306.01118304901 0.056276183462974 -0.1729 -0.5818 3558777 ACon1_001221 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N06 compound treatment 153144.0 -4120.0 -0.1 122219.0 -6040.0 -0.18 138799.0 -7549.98881695099 -0.190362826873354 -0.2735 -0.9717 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N07 compound treatment 156294.0 -967.0 -0.02 121724.0 -6530.0 -0.19 142375.0 -3973.98881695099 -0.0990061464332923 -0.1834 -0.8354 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N08 compound treatment 159639.0 2380.0 0.06 127582.0 -676.0 -0.02 134096.0 -12252.988816951 -0.313921943458653 -0.1586 -0.4956 3557653 ACon1_001224 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N09 mock treatment 168985.0 11700.0 0.28 129786.0 1530.0 0.04 151412.0 5063.01118304901 0.122460408100856 0.2592 0.8336 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N10 mock treatment 185016.0 27800.0 0.64 135540.0 7280.0 0.21 166167.0 19818.011183049 0.45762923981821 0.7516 0.9256 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N11 compound treatment 157873.0 612.0 0.02 133089.0 4830.0 0.14 155844.0 9495.01118304901 0.2264269915675 0.2191 0.8252 3559029 ACon1_001225 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N12 compound treatment 174892.0 17600.0 0.42 144620.0 16400.0 0.45 168346.0 21997.011183049 0.504577302420198 0.7907 0.9969 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N13 mock treatment 138388.0 -18900.0 -0.5 107186.0 -21100.0 -0.66 119781.0 -26567.988816951 -0.715895059518262 -1.0852 -0.9893 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N14 mock treatment 141511.0 -15700.0 -0.41 115237.0 -13000.0 -0.4 127104.0 -19244.988816951 -0.505183462383996 -0.7594 -0.9942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N15 compound treatment 142771.0 -14500.0 -0.38 130365.0 2110.0 0.06 130906.0 -15442.988816951 -0.400028135286649 -0.4143 -0.748 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N16 compound treatment 136364.0 -20900.0 -0.56 112096.0 -16200.0 -0.5 127927.0 -18421.988816951 -0.482182424036867 -0.8882 -0.9981 3558625 ACon1_001228 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N17 compound treatment 147689.0 -9570.0 -0.25 127594.0 -664.0 -0.02 155825.0 9476.01118304901 0.225987523401802 -0.0227 -0.0678 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N18 compound treatment 156419.0 -842.0 -0.02 132452.0 4190.0 0.12 138535.0 -7813.98881695099 -0.197194696506536 -0.0568 -0.2451 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N19 compound treatment 143338.0 -13900.0 -0.36 118886.0 -9370.0 -0.28 134943.0 -11405.988816951 -0.291375530601146 -0.5404 -0.9934 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N20 compound treatment 131088.0 -26200.0 -0.71 97089.0 -31200.0 -1.02 111832.0 -34516.988816951 -0.957706959791895 -1.5544 -0.9888 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N21 compound treatment 164043.0 6780.0 0.17 137679.0 9420.0 0.26 153397.0 7048.01118304901 0.169389092407232 0.346 0.975 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N22 compound treatment 199197.0 41900.0 0.93 156273.0 28000.0 0.74 192454.0 46105.011183049 0.985487750240337 1.5297 0.9928 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N23 compound treatment 163567.0 6310.0 0.15 136146.0 7890.0 0.22 146523.0 174.011183049006 0.00427625830393225 0.22 0.8125 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 N24 compound treatment 166782.0 9520.0 0.23 141293.0 13000.0 0.36 158820.0 12471.011183049 0.294614628177542 0.5116 0.9842 3559148 ACon1_001236 OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O[C@H]5OC[C@](O)(CO)[C@H]5O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O01 compound treatment 178111.0 20900.0 0.49 134288.0 6030.0 0.17 137405.0 -8943.98881695099 -0.226575385793955 0.2504 0.4427 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O02 compound treatment 155524.0 -1740.0 -0.04 120255.0 -8000.0 -0.24 146630.0 281.011183049006 0.00690332126814216 -0.1594 -0.6547 3558779 ACon1_001238 C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O03 compound treatment 149260.0 -8000.0 -0.2 108454.0 -19800.0 -0.62 147207.0 858.011183049006 0.021038133343797 -0.4645 -0.7101 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O04 compound treatment 182608.0 25300.0 0.59 134984.0 6730.0 0.19 155572.0 9223.01118304901 0.220130609286636 0.5759 0.879 3558817 ACon1_001240 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O05 compound treatment 147001.0 -10300.0 -0.26 114982.0 -13300.0 -0.41 134030.0 -12318.988816951 -0.315684317842461 -0.5689 -0.9846 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O06 compound treatment 149638.0 -7620.0 -0.19 117085.0 -11200.0 -0.34 147183.0 834.011183049006 0.0204512667132573 -0.296 -0.757 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O07 compound treatment 173592.0 16300.0 0.39 123903.0 -4350.0 -0.13 155661.0 9312.01118304901 0.222192018114598 0.2781 0.5978 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O08 compound treatment 167626.0 10400.0 0.25 132004.0 3750.0 0.11 158397.0 12048.011183049 0.285000361883887 0.3712 0.9411 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O09 compound treatment 156682.0 -579.0 -0.01 134341.0 6080.0 0.17 146625.0 276.011183049006 0.0067806023437628 0.0952 0.5493 3614735 ACon1_001245 OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O10 compound treatment 175463.0 18200.0 0.43 145348.0 17100.0 0.47 158281.0 11932.011183049 0.282359361243553 0.6806 0.9801 3558880 ACon1_001246 CC1OC(OC2C(O)C(O)C(OC2Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)C(=O)O)C(O)C(O)C1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O11 mock treatment 165613.0 8350.0 0.2 136722.0 8460.0 0.24 158787.0 12438.011183049 0.29386549644334 0.4245 0.9886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O12 mock treatment 164617.0 7360.0 0.18 143559.0 15300.0 0.42 166261.0 19912.011183049 0.45966743541853 0.6116 0.9437 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O13 compound treatment 151798.0 -5460.0 -0.14 110821.0 -17400.0 -0.54 125037.0 -21311.988816951 -0.5635455538558 -0.718 -0.9046 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O14 compound treatment 151316.0 -5940.0 -0.15 117124.0 -11100.0 -0.34 142866.0 -3482.98881695099 -0.0866320946653489 -0.3319 -0.8745 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O15 compound treatment 148978.0 -8280.0 -0.21 110317.0 -17900.0 -0.56 142094.0 -4254.98881695099 -0.106106048418782 -0.506 -0.8342 3558871 ACon1_001249 CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O16 compound treatment 171774.0 14500.0 0.35 119824.0 -8430.0 -0.25 148863.0 2514.01118304901 0.0613107557984451 0.0896 0.2068 3558697 ACon1_001250 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)/C(=C/C)/C)C1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O17 compound treatment 140520.0 -16700.0 -0.44 107399.0 -20900.0 -0.66 125265.0 -21083.988816951 -0.55706583107109 -0.955 -0.9873 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O18 compound treatment 138107.0 -19200.0 -0.51 124486.0 -3770.0 -0.11 147305.0 956.011183049006 0.0234335498771835 -0.3436 -0.6607 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O19 compound treatment 173645.0 16400.0 0.39 125785.0 -2470.0 -0.07 150297.0 3948.01118304901 0.0958359386806874 0.2382 0.5848 3558944 ACon1_001253 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O20 compound treatment 177232.0 20000.0 0.47 132962.0 4700.0 0.13 164729.0 18380.011183049 0.426302500170117 0.5947 0.9174 3559017 ACon1_001254 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O21 compound treatment 197648.0 40400.0 0.9 139318.0 11100.0 0.31 186166.0 39817.011183049 0.866457480794946 1.1963 0.9311 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O22 compound treatment 129583.0 -27700.0 -0.75 106713.0 -21500.0 -0.68 110514.0 -35834.988816951 -0.999204035240958 -1.4052 -0.9862 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O23 compound treatment 159700.0 2440.0 0.06 136624.0 8370.0 0.24 156359.0 10010.011183049 0.238318768607021 0.3084 0.906 3558726 ACon1_001257 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4c(=O)cc(oc34)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 O24 compound treatment 159339.0 2080.0 0.05 147328.0 19100.0 0.52 168669.0 22320.011183049 0.511483770617584 0.6234 0.8552 3557891 ACon1_001258 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)CC(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P01 compound treatment 105767.0 -51500.0 -1.53 72525.0 -55700.0 -2.05 94565.0 -51783.988816951 -1.53636390081434 -2.9514 -0.9899 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P02 compound treatment 163885.0 6620.0 0.16 145053.0 16800.0 0.46 181461.0 35112.011183049 0.774554126110955 0.8055 0.8807 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P03 compound treatment 150354.0 -6910.0 -0.18 140482.0 12200.0 0.34 155082.0 8733.01118304901 0.208760402251481 0.2148 0.4933 3558101 ACon1_001261 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P04 compound treatment 150022.0 -7240.0 -0.18 172708.0 44500.0 1.11 140003.0 -6345.98881695099 -0.159359035777235 0.4406 0.3886 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P05 compound treatment 167330.0 10100.0 0.24 127284.0 -974.0 -0.03 144021.0 -2327.98881695099 -0.0576826571401747 0.091 0.3611 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P06 compound treatment 172010.0 14700.0 0.35 123654.0 -4600.0 -0.14 142591.0 -3757.98881695099 -0.0935575928435199 0.0708 0.182 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P07 compound treatment 171956.0 14700.0 0.35 131229.0 2970.0 0.09 152019.0 5670.01118304901 0.136874416250251 0.3308 0.8568 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P08 compound treatment 176889.0 19600.0 0.46 128841.0 583.0 0.02 145100.0 -1248.98881695099 -0.0308372856061218 0.2587 0.5583 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P09 compound treatment 174416.0 17200.0 0.41 131768.0 3510.0 0.1 134513.0 -11835.988816951 -0.302805390543574 0.118 0.2283 3558968 ACon1_001267 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)c(O)c6)c7ccc(O)cc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P10 compound treatment 185679.0 28400.0 0.65 135227.0 6970.0 0.2 156887.0 10538.011183049 0.250470570555527 0.6351 0.8746 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P11 mock treatment 166048.0 8790.0 0.21 132631.0 4370.0 0.12 155100.0 8751.01118304901 0.209178709686316 0.3161 0.9759 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P12 mock treatment 162233.0 4970.0 0.12 129545.0 1290.0 0.04 159737.0 13388.011183049 0.315369582750692 0.2741 0.8055 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P13 compound treatment 142064.0 -15200.0 -0.4 123403.0 -4850.0 -0.14 139872.0 -6476.98881695099 -0.162720207673739 -0.4063 -0.8972 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P14 compound treatment 137021.0 -20200.0 -0.54 108114.0 -20100.0 -0.63 128342.0 -18006.988816951 -0.470634555090575 -0.9476 -0.9927 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P15 compound treatment 163666.0 6410.0 0.16 123211.0 -5050.0 -0.15 150243.0 3894.01118304901 0.0945416294291779 0.0589 0.2492 3555936 ACon1_001271 Oc1ccc(/C=C/c2cc3O[C@H]([C@@H](c3c(O)c2)c4cc5O[C@@H]([C@H](c5c(O)c4)c6cc(O)cc(O)c6)c7ccc(O)c(O)c7)c8ccc(O)cc8)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P16 compound treatment 151005.0 -6260.0 -0.16 124043.0 -4210.0 -0.12 151860.0 5511.01118304901 0.133104191024937 -0.0868 -0.3588 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P17 compound treatment 180179.0 22900.0 0.53 137813.0 9560.0 0.27 146906.0 557.011183049006 0.0136711750079557 0.471 0.7878 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P18 compound treatment 183771.0 26500.0 0.61 133834.0 5580.0 0.16 154350.0 8001.01118304901 0.191708594695426 0.5555 0.841 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P19 compound treatment 168342.0 11100.0 0.27 132741.0 4480.0 0.13 147319.0 970.011183049006 0.0237756269802184 0.242 0.8137 2141039 ACon1_001275 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P20 compound treatment 170378.0 13100.0 0.31 122861.0 -5400.0 -0.16 145260.0 -1088.98881695099 -0.026872752757164 0.0738 0.2086 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P21 compound treatment 186943.0 29700.0 0.68 133535.0 5280.0 0.15 159957.0 13608.011183049 0.320331275753492 0.6637 0.8668 3552101 ACon1_001277 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P22 compound treatment 184997.0 27700.0 0.64 147687.0 19400.0 0.53 123891.0 -22457.988816951 -0.59627470229345 0.3277 0.3215 3558924 ACon1_001278 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P23 compound treatment 157787.0 526.0 0.01 138922.0 10700.0 0.3 155784.0 9435.01118304901 0.225039017013567 0.3094 0.8285 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2293 P24 compound treatment 162509.0 5250.0 0.13 142718.0 14500.0 0.4 158769.0 12420.011183049 0.293456813775647 0.4737 0.9268 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A01 compound treatment 131673.0 -25600.0 -0.69 120246.0 -8010.0 -0.24 127780.0 -18568.988816951 -0.486280968993576 -0.819 -0.9312 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A02 compound treatment 103426.0 -53800.0 -1.61 106275.0 -22000.0 -0.7 117833.0 -28515.988816951 -0.773848979925804 -1.7775 -0.9275 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A03 compound treatment 136978.0 -20300.0 -0.54 127013.0 -1240.0 -0.04 132787.0 -13561.988816951 -0.349025666288713 -0.5339 -0.8297 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A04 compound treatment 139409.0 -17900.0 -0.47 127539.0 -719.0 -0.02 141810.0 -4538.98881695099 -0.113295272409075 -0.3494 -0.7206 3616008 ACon1_001924 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A05 compound treatment 146299.0 -11000.0 -0.28 120413.0 -7840.0 -0.23 151001.0 4652.01118304901 0.112668645309222 -0.2337 -0.608 3554100 ACon1_001925 CCC(=O)OC1C(C)CC2(OC(=O)C)C1C(OC(=O)C)C3(CO3)CCC4C(/C=C(\C)/C2=O)C4(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A06 compound treatment 155797.0 -1460.0 -0.04 128511.0 253.0 0.01 158584.0 12235.011183049 0.289253788300647 0.1501 0.5145 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A07 compound treatment 119007.0 -38300.0 -1.08 104579.0 -23700.0 -0.75 113339.0 -33009.988816951 -0.91076057097583 -1.5855 -0.9895 3616015 ACon1_001927 CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]34CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]7O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)C(=O)O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)C[C@@H](OC(=O)C)[C@]21[C@H](O)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A08 compound treatment 148457.0 -8800.0 -0.23 129550.0 1290.0 0.04 157988.0 11639.011183049 0.275679978157863 0.0504 0.1408 3616020 ACon1_001928 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)cc7)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A09 compound treatment 168085.0 10800.0 0.26 133694.0 5440.0 0.15 157668.0 11319.011183049 0.268371011137245 0.3951 0.975 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A10 compound treatment 169994.0 12700.0 0.31 135466.0 7210.0 0.2 149146.0 2797.01118304901 0.0681497591487973 0.3335 0.8925 3558789 ACon1_001930 OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A11 compound treatment 171603.0 14300.0 0.34 133151.0 4890.0 0.14 145063.0 -1285.98881695099 -0.0317546790007995 0.2601 0.7003 3616030 ACon1_001931 OCC1OC(C(O)C(O)C1OC2OCC(O)(CO)C2O)c3c(O)cc4OC(C(C(=O)c4c3O)c5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)c8ccc(O)cc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A12 compound treatment 194430.0 37200.0 0.83 130006.0 1750.0 0.05 149461.0 3112.01118304901 0.075747314652352 0.5538 0.6609 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A13 mock treatment 122614.0 -34600.0 -0.97 117444.0 -10800.0 -0.33 127604.0 -18744.988816951 -0.491193655849721 -1.0307 -0.9099 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A14 mock treatment 117664.0 -39600.0 -1.12 113867.0 -14400.0 -0.44 118603.0 -27745.988816951 -0.750842474499741 -1.3375 -0.9404 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A15 compound treatment 137995.0 -19300.0 -0.51 124595.0 -3660.0 -0.11 135979.0 -10369.988816951 -0.263975276972968 -0.5095 -0.8711 3616036 ACon1_001933 OC[C@H]1O[C@@H](Oc2ccc3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A16 compound treatment 154301.0 -2960.0 -0.07 123284.0 -4970.0 -0.15 153723.0 7374.01118304901 0.177039380161379 -0.0257 -0.1063 3616041 ACon1_001934 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A17 compound treatment 153043.0 -4220.0 -0.11 118459.0 -9800.0 -0.3 150266.0 3917.01118304901 0.0950929645485366 -0.1771 -0.5399 3616047 ACon1_001935 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A18 compound treatment 161244.0 3980.0 0.1 128925.0 667.0 0.02 152943.0 6594.01118304901 0.158708405949946 0.1595 0.8499 3552637 ACon1_001936 C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A19 compound treatment 158404.0 1140.0 0.03 125991.0 -2270.0 -0.07 154214.0 7865.01118304901 0.18853173536827 0.0869 0.4307 3616054 ACon1_001937 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A20 compound treatment 148761.0 -8500.0 -0.22 133832.0 5570.0 0.16 156205.0 9856.01118304901 0.234766843783635 0.1014 0.2838 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A21 compound treatment 160584.0 3320.0 0.08 133971.0 5710.0 0.16 148384.0 2035.01118304901 0.0497064892629483 0.1698 0.9005 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A22 compound treatment 183220.0 26000.0 0.6 133590.0 5330.0 0.15 157234.0 10885.011183049 0.258434659468849 0.5833 0.8696 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A23 compound treatment 147776.0 -9480.0 -0.24 120837.0 -7420.0 -0.22 135245.0 -11103.988816951 -0.28336814787036 -0.4322 -0.9948 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 A24 compound treatment 204882.0 47600.0 1.04 137707.0 9450.0 0.26 153113.0 6764.01118304901 0.162711416543148 0.8461 0.781 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B01 compound treatment 151956.0 -5300.0 -0.13 122047.0 -6210.0 -0.18 135018.0 -11330.988816951 -0.289385396962971 -0.3513 -0.9529 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B02 compound treatment 152015.0 -5250.0 -0.13 117896.0 -10400.0 -0.31 130955.0 -15393.988816951 -0.398691059621222 -0.4876 -0.9306 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B03 compound treatment 148527.0 -8730.0 -0.22 123383.0 -4870.0 -0.14 135457.0 -10891.988816951 -0.277756945858668 -0.3728 -0.969 3616073 ACon1_001945 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B04 compound treatment 155123.0 -2140.0 -0.05 126061.0 -2200.0 -0.06 132333.0 -14015.988816951 -0.361274900289683 -0.2767 -0.7461 3559763 ACon1_001946 OC[C@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B05 compound treatment 156775.0 -486.0 -0.01 121183.0 -7070.0 -0.21 142652.0 -3696.98881695099 -0.092020298299224 -0.1819 -0.7894 3616080 ACon1_001947 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B06 compound treatment 188569.0 31300.0 0.71 136324.0 8070.0 0.23 184113.0 37764.011183049 0.826662269213649 1.0202 0.9149 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B07 compound treatment 154886.0 -2370.0 -0.06 130250.0 1990.0 0.06 140929.0 -5419.98881695099 -0.135683985555694 -0.0796 -0.5011 3616087 ACon1_001949 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(O)C(OC)C8O)C(C)O7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B08 compound treatment 155739.0 -1520.0 -0.04 133507.0 5250.0 0.15 157122.0 10773.011183049 0.255866023442948 0.212 0.7096 3553383 ACon1_001950 CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)C)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B09 compound treatment 169389.0 12100.0 0.29 127220.0 -1040.0 -0.03 155030.0 8681.01118304901 0.207551689713901 0.2708 0.7537 3554520 ACon1_001951 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B10 compound treatment 138959.0 -18300.0 -0.48 115066.0 -13200.0 -0.4 132345.0 -14003.988816951 -0.360950637036024 -0.7202 -0.9926 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B11 compound treatment 158569.0 1310.0 0.03 135753.0 7500.0 0.21 138848.0 -7500.98881695099 -0.189096129373161 0.0318 0.1112 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B12 compound treatment 147570.0 -9690.0 -0.25 138537.0 10300.0 0.29 141480.0 -4868.98881695099 -0.121666076615348 -0.0482 -0.1207 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B13 mock treatment 162221.0 4960.0 0.12 109615.0 -18600.0 -0.58 139553.0 -6795.98881695099 -0.17091743593331 -0.3642 -0.5889 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B14 mock treatment 149089.0 -8170.0 -0.21 111693.0 -16600.0 -0.51 133322.0 -13026.988816951 -0.33464019834701 -0.6099 -0.9427 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B15 compound treatment 141101.0 -16200.0 -0.42 119149.0 -9110.0 -0.27 132971.0 -13377.988816951 -0.344072149029331 -0.6015 -0.9847 1000142 ACon1_001955 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B16 compound treatment 155657.0 -1600.0 -0.04 125871.0 -2390.0 -0.07 136783.0 -9565.98881695099 -0.242844067357111 -0.2038 -0.7963 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B17 compound treatment 154030.0 -3230.0 -0.08 123521.0 -4740.0 -0.14 135695.0 -10653.988816951 -0.271467256906107 -0.2845 -0.9002 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B18 compound treatment 155201.0 -2060.0 -0.05 135698.0 7440.0 0.21 156421.0 10072.011183049 0.239747787471279 0.2299 0.7118 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B19 compound treatment 147970.0 -9290.0 -0.24 124096.0 -4160.0 -0.12 147010.0 661.011183049006 0.0162182098756286 -0.1992 -0.7413 3557567 ACon1_001959 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](CO)C=C[C@@H]31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B20 compound treatment 156230.0 -1030.0 -0.03 139021.0 10800.0 0.3 145796.0 -552.988816950994 -0.0136219526350342 0.1506 0.4992 3559544 ACon1_001960 C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B21 compound treatment 163198.0 5940.0 0.15 139565.0 11300.0 0.31 153832.0 7483.01118304901 0.1795937467346 0.3695 0.9459 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B22 compound treatment 168487.0 11200.0 0.27 110818.0 -17400.0 -0.54 151510.0 5161.01118304901 0.124791358391665 -0.0843 -0.1364 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B23 compound treatment 159751.0 2490.0 0.06 138862.0 10600.0 0.3 149304.0 2955.01118304901 0.0719625376823889 0.2481 0.798 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 B24 compound treatment 162896.0 5640.0 0.14 120437.0 -7820.0 -0.23 159289.0 12940.011183049 0.305244645293843 0.121 0.2961 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C01 compound treatment 168214.0 11000.0 0.26 112764.0 -15500.0 -0.48 139741.0 -6607.98881695099 -0.166084339956388 -0.2189 -0.3837 3616105 ACon1_001965 COc1ccc2OC3CCN(C3C(=O)NC(Cc4ccccc4)C(=O)N/C=C\c1c2)C(=O)C(NC(=O)C(C)N(C)C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C02 compound treatment 153696.0 -3560.0 -0.09 121202.0 -7060.0 -0.21 138554.0 -7794.98881695099 -0.196702602120604 -0.2869 -0.951 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C03 compound treatment 154727.0 -2530.0 -0.06 124229.0 -4030.0 -0.12 149801.0 3452.01118304901 0.0839304527899303 -0.0569 -0.3582 3557683 ACon1_001967 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C04 compound treatment 170550.0 13300.0 0.32 108237.0 -20000.0 -0.63 147567.0 1218.01118304901 0.0298300943005573 -0.1616 -0.2292 3616115 ACon1_001968 COc1cc(ccc1O)c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c(O)c3c(=O)c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C05 compound treatment 140364.0 -16900.0 -0.44 83251.0 -45000.0 -1.57 117575.0 -28773.988816951 -0.781586740001608 -1.6163 -0.8919 3555406 ACon1_001969 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@]143)C(C)(C)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C06 compound treatment 139751.0 -17500.0 -0.46 129685.0 1430.0 0.04 153903.0 7554.01118304901 0.181256644485797 -0.138 -0.2774 3616121 ACon1_001970 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC2OC(CO)C(O)C(O)C2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C07 compound treatment 145379.0 -11900.0 -0.31 123923.0 -4330.0 -0.13 113353.0 -32995.988816951 -0.910326919658349 -0.777 -0.8015 3616123 ACon1_001971 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3([C@H](O)O[C@@]45CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O[C@@H]%11OC[C@](O)(CO)[C@H]%11O)[C@H]8O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)C4CC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C08 compound treatment 189352.0 32100.0 0.73 130570.0 2310.0 0.07 172577.0 26228.011183049 0.593987085331978 0.8024 0.851 3616129 ACon1_001972 CCCC(O)/C(=C/C1=C(C(=O)CC(CC(=O)O)OC(=O)N)C(=O)c2cccc(O)c2C1=O)/CC(C(=O)O)[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C09 compound treatment 162067.0 4810.0 0.12 130922.0 2660.0 0.08 151648.0 5299.01118304901 0.12807122485854 0.1864 0.9792 3616135 ACon1_001973 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C10 compound treatment 173263.0 16000.0 0.38 136298.0 8040.0 0.23 158641.0 12292.011183049 0.290549294623902 0.5183 0.9784 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C11 mock treatment 161016.0 3760.0 0.09 126425.0 -1830.0 -0.05 143728.0 -2620.98881695099 -0.0650055732096063 -0.015 -0.1197 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C12 mock treatment 164098.0 6840.0 0.17 150755.0 22500.0 0.6 162129.0 15780.011183049 0.368953313059952 0.6573 0.9054 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C13 compound treatment 154093.0 -3170.0 -0.08 118791.0 -9470.0 -0.28 147023.0 674.011183049006 0.0165364673600191 -0.201 -0.6783 3616143 ACon1_001975 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C14 compound treatment 153408.0 -3850.0 -0.1 128269.0 11.3 0.0 145349.0 -999.988816950994 -0.0246692891112517 -0.0702 -0.6997 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C15 mock treatment 172154.0 14900.0 0.36 118681.0 -9580.0 -0.29 148156.0 1807.01118304901 0.0441702335234124 0.0642 0.1397 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C16 mock treatment 166253.0 8990.0 0.22 108425.0 -19800.0 -0.62 145869.0 -479.988816950994 -0.0118208842001909 -0.2399 -0.3638 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C17 compound treatment 171652.0 14400.0 0.34 113609.0 -14600.0 -0.45 140695.0 -5653.98881695099 -0.141652796666263 -0.143 -0.245 3616151 ACon1_001977 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@@]12COC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C18 compound treatment 138254.0 -19000.0 -0.5 130638.0 2380.0 0.07 164752.0 18403.011183049 0.42680573111788 -0.0047 -0.007 3557642 ACon1_001978 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@]9(C8CC(C)(C)C[C@@H]9OC(=O)C)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C19 compound treatment 156237.0 -1020.0 -0.03 116376.0 -11900.0 -0.36 138633.0 -7715.98881695099 -0.194657202429014 -0.3356 -0.8167 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C20 compound treatment 155774.0 -1490.0 -0.04 130219.0 1960.0 0.06 153916.0 7567.01118304901 0.181561037113129 0.1159 0.5984 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C21 compound treatment 155828.0 -1430.0 -0.04 127791.0 -467.0 -0.01 146045.0 -303.988816950994 -0.00748213267176982 -0.0329 -0.841 3616160 ACon1_001981 CC1OC(OC2C(O)C(O)C(C)OC2OC3C(O)C(O)C(CO)OC3OC4C(O)C(OC(OC5CCC6(C)C(CCC7(C)C6CCC89OCC%10(CCC(C)(C)CC%109)C(O)CC87C)C5(C)C)C4OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C22 compound treatment 170086.0 12800.0 0.31 124272.0 -3990.0 -0.12 153370.0 7021.01118304901 0.168754764579454 0.2074 0.5602 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C23 compound treatment 146236.0 -11000.0 -0.28 116149.0 -12100.0 -0.37 130512.0 -15836.988816951 -0.410795905757421 -0.614 -0.9892 3616165 ACon1_001983 COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC3C4O[C@]4(CO)[C@@H]5[C@H]3C=COC5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 C24 compound treatment 130899.0 -26400.0 -0.72 148617.0 20400.0 0.55 162688.0 16339.011183049 0.381361227409221 0.1243 0.1269 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D01 compound treatment 160662.0 3400.0 0.08 142349.0 14100.0 0.39 152709.0 6360.01118304901 0.153191246425205 0.3613 0.848 3616143 ACon1_001985 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D02 compound treatment 142098.0 -15200.0 -0.4 132066.0 3810.0 0.11 143751.0 -2597.98881695099 -0.0644302228346971 -0.2033 -0.4882 3559089 ACon1_001986 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D03 compound treatment 150063.0 -7200.0 -0.18 128362.0 104.0 0.0 147922.0 1573.01118304901 0.0384797275723164 -0.082 -0.4372 3616174 ACon1_001987 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c(C(=O)c4ccc(O)cc4)c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D04 compound treatment 160337.0 3080.0 0.08 132514.0 4260.0 0.12 137772.0 -8576.98881695099 -0.217008502517209 -0.0112 -0.043 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D05 compound treatment 172496.0 15200.0 0.36 147141.0 18900.0 0.51 158786.0 12437.011183049 0.29384279306116 0.6749 0.9738 3616180 ACon1_001989 CC1C2C(CC3C4CC(O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C7CC(O)CCC7(C)C4CCC23C)OC81OCC(C)CC8O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D06 compound treatment 192459.0 35200.0 0.79 145254.0 17000.0 0.46 169980.0 23631.011183049 0.53937764895536 1.0371 0.9734 3559746 ACon1_001990 COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D07 compound treatment 178376.0 21100.0 0.49 120603.0 -7650.0 -0.23 150087.0 3738.01118304901 0.0907999735907159 0.2061 0.3729 3553158 ACon1_001991 C[C@H]1OC(=O)[C@@]23C(=C)[C@]4(C)OC(=O)[C@@]31O[C@]5([C@@H]4O)C(=C)[C@@]6(CC[C@]25C)C=CC(=O)OC6(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D08 compound treatment 160725.0 3460.0 0.09 113273.0 -15000.0 -0.46 130883.0 -15465.988816951 -0.400655899426413 -0.448 -0.7266 3559359 ACon1_001992 O[C@@H]1CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D09 compound treatment 149904.0 -7360.0 -0.19 137217.0 8960.0 0.25 135178.0 -11170.988816951 -0.285143191976597 -0.1277 -0.3012 3616190 ACon1_001993 C/C=C/[C@H]1[C@@H](C=C(C)[C@H]2CC[C@H](C)C[C@H]12)C(=O)c3c(O)c(c[nH]c3=O)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D10 compound treatment 185743.0 28500.0 0.65 143550.0 15300.0 0.42 159795.0 13446.011183049 0.316678327661386 0.8027 0.9567 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D11 mock treatment 168055.0 10800.0 0.26 139164.0 10900.0 0.3 166782.0 20433.011183049 0.470943047748554 0.598 0.9672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D12 mock treatment 172838.0 15600.0 0.37 156699.0 28400.0 0.75 162223.0 15874.011183049 0.371042802174928 0.8593 0.9419 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D13 compound treatment 158915.0 1650.0 0.04 135457.0 7200.0 0.2 144487.0 -1861.98881695099 -0.0460651702440496 0.1146 0.5389 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D14 compound treatment 157348.0 87.4 0.0 131617.0 3360.0 0.1 138098.0 -8250.98881695099 -0.20853032473167 -0.0635 -0.2766 3079231 ACon1_001996 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D15 mock treatment 148962.0 -8300.0 -0.21 130672.0 2410.0 0.07 147291.0 942.011183049006 0.0230914414683843 -0.0692 -0.308 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D16 mock treatment 147104.0 -10200.0 -0.26 119962.0 -8300.0 -0.25 126968.0 -19380.988816951 -0.508997239434474 -0.5883 -0.943 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D17 compound treatment 174216.0 17000.0 0.4 134195.0 5940.0 0.17 145408.0 -940.988816950994 -0.0232092775680868 0.3161 0.7239 2838 ACon1_001997 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D18 compound treatment 148669.0 -8590.0 -0.22 107513.0 -20700.0 -0.65 126324.0 -20024.988816951 -0.527106482087866 -0.8084 -0.9318 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D19 compound treatment 172595.0 15300.0 0.37 126113.0 -2140.0 -0.06 142341.0 -4007.98881695099 -0.0998645028916251 0.1171 0.3049 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D20 compound treatment 177717.0 20500.0 0.48 132284.0 4030.0 0.12 138387.0 -7961.98881695099 -0.201030015832314 0.2277 0.427 3559588 ACon1_002000 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C/C(=C\CC1)/C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D21 compound treatment 164525.0 7260.0 0.18 136848.0 8590.0 0.24 146154.0 -194.988816950994 -0.00479757864958585 0.2391 0.7977 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D22 compound treatment 184390.0 27100.0 0.63 139491.0 11200.0 0.31 161664.0 15315.011183049 0.358599074090487 0.7486 0.9528 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D23 compound treatment 162691.0 5430.0 0.13 136401.0 8140.0 0.23 149431.0 3082.01118304901 0.075024406722853 0.2527 0.9166 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 D24 compound treatment 169406.0 12100.0 0.29 150563.0 22300.0 0.6 165364.0 19015.011183049 0.440169983412131 0.7679 0.9626 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E01 mock treatment 129728.0 -27500.0 -0.75 116879.0 -11400.0 -0.34 132286.0 -14062.988816951 -0.362545190602757 -0.8415 -0.9333 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E02 mock treatment 124725.0 -32500.0 -0.9 130180.0 1920.0 0.06 126578.0 -19770.988816951 -0.519954159814828 -0.7887 -0.7568 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E03 compound treatment 144452.0 -12800.0 -0.33 134002.0 5740.0 0.16 119496.0 -26852.988816951 -0.724322577396895 -0.5159 -0.6342 3557620 ACon1_002005 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(=C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E04 compound treatment 144064.0 -13200.0 -0.34 130817.0 2560.0 0.07 143175.0 -3173.98881695099 -0.0788654369670112 -0.2011 -0.5593 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E05 compound treatment 150382.0 -6880.0 -0.18 131888.0 3630.0 0.1 147788.0 1439.01118304901 0.0352171496695469 -0.0208 -0.1007 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E06 compound treatment 155517.0 -1740.0 -0.04 135336.0 7080.0 0.2 155403.0 9054.01118304901 0.21621304354026 0.2151 0.7223 3558000 ACon1_002008 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E07 compound treatment 156524.0 -737.0 -0.02 133527.0 5270.0 0.15 144997.0 -1351.98881695099 -0.0333916660442969 0.0567 0.3663 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E08 compound treatment 151251.0 -6010.0 -0.15 133327.0 5070.0 0.14 149690.0 3341.01118304901 0.0812608810285294 0.0421 0.1869 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E09 mock treatment 167102.0 9840.0 0.24 133147.0 4890.0 0.14 153484.0 7135.01118304901 0.171432292966421 0.317 0.9756 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E10 mock treatment 170292.0 13000.0 0.31 130714.0 2460.0 0.07 149833.0 3484.01118304901 0.0846997026771164 0.2702 0.815 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E11 compound treatment 165242.0 7980.0 0.19 142907.0 14600.0 0.4 145767.0 -581.988816950994 -0.0143376854487606 0.3367 0.7519 3616221 ACon1_002011 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E12 compound treatment 167026.0 9770.0 0.24 135629.0 7370.0 0.21 159543.0 13194.011183049 0.310988606505794 0.4363 0.9855 3616227 ACon1_002012 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E13 compound treatment 125738.0 -31500.0 -0.87 111136.0 -17100.0 -0.53 131906.0 -14442.988816951 -0.372830816000069 -1.0244 -0.9436 3616231 ACon1_002013 C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C4(C)C)/CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E14 compound treatment 134013.0 -23200.0 -0.62 129794.0 1540.0 0.04 131660.0 -14688.988816951 -0.37950385946309 -0.554 -0.7568 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E15 compound treatment 137679.0 -19600.0 -0.52 124734.0 -3520.0 -0.1 135099.0 -11249.988816951 -0.28723720009144 -0.5256 -0.8722 3616237 ACon1_002015 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cccc(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E16 compound treatment 146100.0 -11200.0 -0.29 133043.0 4790.0 0.14 146672.0 323.011183049006 0.00793400151419805 -0.083 -0.2603 3616246 ACon1_002016 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)OC91CCC(C)CN9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E17 mock treatment 142990.0 -14300.0 -0.37 122091.0 -6170.0 -0.18 136644.0 -9704.98881695099 -0.246489083555507 -0.463 -0.9594 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E18 mock treatment 163608.0 6350.0 0.16 122844.0 -5410.0 -0.16 156135.0 9786.01118304901 0.233151187686525 0.1317 0.4079 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E19 compound treatment 158625.0 1360.0 0.03 127623.0 -635.0 -0.02 154870.0 8521.01118304901 0.203830067100523 0.1266 0.6102 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E20 compound treatment 150485.0 -6780.0 -0.17 127246.0 -1010.0 -0.03 150267.0 3918.01118304901 0.0951169337806471 -0.0617 -0.3099 3554291 ACon1_002018 CCCCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E21 compound treatment 158694.0 1430.0 0.04 132662.0 4400.0 0.13 150640.0 4291.01118304901 0.104046660178617 0.1532 0.9172 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E22 compound treatment 167144.0 9880.0 0.24 130470.0 2210.0 0.06 148500.0 2151.01118304901 0.052520027635935 0.2053 0.8108 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E23 compound treatment 158170.0 909.0 0.02 144836.0 16600.0 0.45 157603.0 11254.011183049 0.266884577273062 0.4288 0.8146 3558962 ACon1_002021 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 E24 compound treatment 129805.0 -27500.0 -0.75 97892.0 -30400.0 -1.0 119481.0 -26867.988816951 -0.724766615615521 -1.4246 -0.9891 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F01 mock treatment 163471.0 6210.0 0.15 117047.0 -11200.0 -0.34 145724.0 -624.988816950994 -0.015399195637817 -0.1172 -0.3147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F02 mock treatment 148015.0 -9250.0 -0.24 115423.0 -12800.0 -0.39 128083.0 -18265.988816951 -0.4778375837493 -0.6389 -0.9655 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F03 compound treatment 141633.0 -15600.0 -0.41 117407.0 -10900.0 -0.33 136339.0 -10009.988816951 -0.254499233768182 -0.5728 -0.9822 3616267 ACon1_002023 C[C@H]1O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F04 compound treatment 147428.0 -9830.0 -0.25 118356.0 -9900.0 -0.3 136476.0 -9872.98881695099 -0.250899174287471 -0.4632 -0.9966 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F05 compound treatment 159607.0 2350.0 0.06 118606.0 -9650.0 -0.29 133129.0 -13219.988816951 -0.339823602012438 -0.3305 -0.7328 3616273 ACon1_002025 C[C@H]1O[C@@H](OC(C)(CC/C=C(\C)/C(=O)O)C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F06 compound treatment 158961.0 1700.0 0.04 131869.0 3610.0 0.1 147548.0 1199.01118304901 0.029366590846571 0.101 0.8747 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F07 compound treatment 145578.0 -11700.0 -0.3 116148.0 -12100.0 -0.37 129280.0 -17068.988816951 -0.44465726200557 -0.6438 -0.988 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F08 compound treatment 162337.0 5080.0 0.12 130589.0 2330.0 0.07 138538.0 -7810.98881695099 -0.197116993194412 -0.0031 -0.0127 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F09 mock treatment 163585.0 6320.0 0.15 128532.0 274.0 0.01 153510.0 7161.01118304901 0.172042684139503 0.1933 0.8347 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F10 mock treatment 168496.0 11200.0 0.27 138365.0 10100.0 0.28 143203.0 -3145.98881695099 -0.0781624492232162 0.2745 0.6875 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F11 compound treatment 156303.0 -958.0 -0.02 137088.0 8830.0 0.25 148328.0 1979.01118304901 0.0483474686990522 0.1573 0.6196 3559302 ACon1_002029 CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C7CC(=C(C)C(=O)O7)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F12 compound treatment 168887.0 11600.0 0.28 122586.0 -5670.0 -0.17 160050.0 13701.011183049 0.322426668864538 0.2507 0.5463 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F13 compound treatment 143218.0 -14000.0 -0.37 118888.0 -9370.0 -0.28 130099.0 -16249.988816951 -0.422114713007475 -0.6177 -0.9872 3559459 ACon1_002031 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F14 compound treatment 136796.0 -20500.0 -0.54 121105.0 -7150.0 -0.21 127393.0 -18955.988816951 -0.49709133618609 -0.7246 -0.944 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F15 compound treatment 155590.0 -1670.0 -0.04 112997.0 -15300.0 -0.47 134574.0 -11774.988816951 -0.301181893749194 -0.4693 -0.8386 3553373 ACon1_002033 CC(=O)OC[C@@]12CCC(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F16 compound treatment 155104.0 -2160.0 -0.05 127203.0 -1050.0 -0.03 145618.0 -730.988816950994 -0.0180172238895555 -0.0594 -0.9166 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F17 mock treatment 151110.0 -6150.0 -0.16 117509.0 -10700.0 -0.33 136265.0 -10083.988816951 -0.25644518918163 -0.426 -0.9625 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F18 mock treatment 155068.0 -2190.0 -0.06 124391.0 -3870.0 -0.11 152325.0 5976.01118304901 0.144119492751877 -0.0143 -0.0747 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F19 compound treatment 146252.0 -11000.0 -0.28 113019.0 -15200.0 -0.47 134088.0 -12260.988816951 -0.314135522029829 -0.6163 -0.975 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F20 compound treatment 160138.0 2880.0 0.07 123735.0 -4520.0 -0.13 150453.0 4104.01118304901 0.099572517201364 0.0215 0.1185 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F21 compound treatment 168562.0 11300.0 0.27 130379.0 2120.0 0.06 147191.0 842.011183049006 0.0206468991573594 0.2045 0.7303 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F22 compound treatment 158115.0 854.0 0.02 137374.0 9120.0 0.26 156439.0 10090.011183049 0.24016255895967 0.2987 0.8495 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F23 compound treatment 151830.0 -5430.0 -0.14 124720.0 -3540.0 -0.1 137871.0 -8477.98881695099 -0.214431862341901 -0.2634 -0.9568 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 F24 compound treatment 164429.0 7170.0 0.17 138016.0 9760.0 0.27 155717.0 9368.01118304901 0.223488488064522 0.3878 0.9843 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G01 compound treatment 152867.0 -4390.0 -0.11 118900.0 -9360.0 -0.28 154387.0 8038.01118304901 0.192572410998317 -0.1155 -0.3219 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G02 compound treatment 146170.0 -11100.0 -0.29 109948.0 -18300.0 -0.57 126190.0 -20158.988816951 -0.53088494284141 -0.8013 -0.965 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G03 mock treatment 158840.0 1580.0 0.04 125558.0 -2700.0 -0.08 148353.0 2004.01118304901 0.0489542355418532 0.0052 0.0515 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G04 mock treatment 152842.0 -4420.0 -0.11 107859.0 -20400.0 -0.64 146613.0 264.011183049006 0.00648606051940573 -0.4309 -0.6621 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G05 compound treatment 161450.0 4190.0 0.1 124449.0 -3810.0 -0.11 145386.0 -962.988816950994 -0.0237536223498966 -0.0189 -0.1225 3557720 ACon1_002043 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(oc2c1)c6ccc(O)c(O)c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G06 compound treatment 149003.0 -8260.0 -0.21 131881.0 3620.0 0.1 161514.0 15165.011183049 0.355252616841767 0.143 0.3356 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G07 compound treatment 175379.0 18100.0 0.43 118315.0 -9940.0 -0.3 151913.0 5564.01118304901 0.13436136090094 0.1518 0.2812 3616301 ACon1_002045 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G08 compound treatment 188188.0 30900.0 0.71 135166.0 6910.0 0.2 171145.0 24796.011183049 0.563980574735408 0.8456 0.9153 3616305 ACon1_002046 CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G09 compound treatment 162720.0 5460.0 0.13 122348.0 -5910.0 -0.18 153984.0 7635.01118304901 0.183152833278837 0.0818 0.2852 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G10 compound treatment 179968.0 22700.0 0.53 139661.0 11400.0 0.32 159465.0 13116.011183049 0.309225684185399 0.6677 0.9667 3616309 ACon1_002048 CC1OC(OC2C(O)C(O)C(OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)OC2CO)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G11 compound treatment 145692.0 -11600.0 -0.3 130171.0 1910.0 0.06 134417.0 -11931.988816951 -0.305361778190709 -0.3172 -0.7359 3558718 ACon1_002049 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G12 compound treatment 128390.0 -28900.0 -0.79 145319.0 17100.0 0.47 163644.0 17295.011183049 0.402482045698961 0.045 0.045 3616313 ACon1_002050 CC1OC(OC2C(O)C(O)C(COC3OCC(O)C(O)C3O)OC2OC(=O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OC(C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(=O)O)C(O)C9O)C(C)(CO)C8CCC7(C)C6(C)CC4)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G13 compound treatment 155224.0 -2040.0 -0.05 119927.0 -8330.0 -0.25 153551.0 7202.01118304901 0.173005018017595 -0.0737 -0.2394 3616315 ACon1_002051 C[C@@H]1C[C@@H](OC(=O)C)C2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc4ccoc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G14 compound treatment 156682.0 -579.0 -0.01 119404.0 -8850.0 -0.27 136059.0 -10289.988816951 -0.261867479371079 -0.313 -0.8382 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G15 compound treatment 151960.0 -5300.0 -0.13 135615.0 7360.0 0.21 127808.0 -18540.988816951 -0.485499966634586 -0.2379 -0.4366 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G16 compound treatment 174824.0 17600.0 0.42 130424.0 2170.0 0.06 158854.0 12505.011183049 0.295386298733387 0.4466 0.8692 3616324 ACon1_002054 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)OC81CCC(C)CN8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G17 compound treatment 154531.0 -2730.0 -0.07 123226.0 -5030.0 -0.15 144790.0 -1558.98881695099 -0.0385304760967374 -0.1478 -0.8779 3616327 ACon1_002055 COc1cc(CC(CO)C(CO)Cc2cc(OC)c(O)c(c2)c3cc(CC(CO)C(CO)Cc4ccc(O)c(OC)c4)cc(OC)c3O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G18 compound treatment 180752.0 23500.0 0.55 131809.0 3550.0 0.1 162826.0 16477.011183049 0.384417759441923 0.5964 0.8821 3553093 ACon1_002056 C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]25[C@@H](/C=C/C[C@H](C)\C=C(/C)\[C@@H](O)C(=O)\C=C\C5=O)[C@@H]6O[C@@]61C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G19 mock treatment 171231.0 14000.0 0.33 125714.0 -2540.0 -0.07 133769.0 -12579.988816951 -0.322661545940878 -0.0364 -0.0773 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G20 mock treatment 169561.0 12300.0 0.3 129672.0 1410.0 0.04 153350.0 7001.01118304901 0.168284821505838 0.2915 0.8505 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G21 compound treatment 162168.0 4910.0 0.12 126146.0 -2110.0 -0.06 146603.0 254.011183049006 0.00624059130489802 0.0376 0.2769 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G22 compound treatment 181579.0 24300.0 0.56 141247.0 13000.0 0.36 160901.0 14552.011183049 0.341544284685975 0.7309 0.9724 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G23 compound treatment 142422.0 -14800.0 -0.39 130656.0 2400.0 0.07 132806.0 -13542.988816951 -0.348513870396317 -0.3852 -0.7326 3616337 ACon1_002059 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCC(O)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 G24 compound treatment 147795.0 -9470.0 -0.24 135976.0 7720.0 0.22 154498.0 8149.01118304901 0.195162638625302 0.098 0.2577 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H01 compound treatment 159983.0 2720.0 0.07 134731.0 6470.0 0.18 136722.0 -9626.98881695099 -0.244443254467096 0.0037 0.0117 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H02 compound treatment 143806.0 -13500.0 -0.35 138327.0 10100.0 0.28 142769.0 -3579.98881695099 -0.0890734614965677 -0.0909 -0.1984 3559239 ACon1_002062 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC(=O)c4cc(O)c(O)c(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H03 mock treatment 158094.0 833.0 0.02 126418.0 -1840.0 -0.05 149567.0 3218.01118304901 0.0783004633126699 0.0261 0.2688 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H04 mock treatment 138138.0 -19100.0 -0.51 115795.0 -12500.0 -0.38 120150.0 -26198.988816951 -0.705009566230582 -0.9186 -0.9696 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H05 compound treatment 195425.0 38200.0 0.85 147285.0 19000.0 0.52 161041.0 14692.011183049 0.344679669386167 0.9892 0.9379 3616347 ACon1_002063 CC(CC/C=C(\C)/C(=O)O)C1CC(O)C2(C)C3CCC4C5(CC35CC(O)C12C)CCC(OC6OCC(O)C(O)C6O)C4(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H06 compound treatment 190792.0 33500.0 0.76 136336.0 8080.0 0.23 161584.0 15235.011183049 0.356814684878455 0.7756 0.8925 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H07 compound treatment 180718.0 23500.0 0.55 125673.0 -2580.0 -0.08 149669.0 3320.01118304901 0.0807556109041455 0.3182 0.571 3616351 ACon1_002065 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O[C@H]%10OC[C@](O)(CO)[C@H]%10O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H08 compound treatment 160031.0 2770.0 0.07 119247.0 -9010.0 -0.27 124826.0 -21522.988816951 -0.569551519873523 -0.4455 -0.7024 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H09 compound treatment 186716.0 29500.0 0.67 137310.0 9050.0 0.25 162120.0 15771.011183049 0.368753191719306 0.7489 0.9252 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H10 compound treatment 174904.0 17600.0 0.42 142453.0 14200.0 0.39 154264.0 7915.01118304901 0.189700018456321 0.5766 0.9563 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H11 compound treatment 181178.0 23900.0 0.56 144466.0 16200.0 0.44 171670.0 25321.011183049 0.575011499397635 0.9092 0.9939 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H12 compound treatment 177697.0 20400.0 0.48 147837.0 19600.0 0.53 165466.0 19117.011183049 0.442392485305739 0.8382 0.9973 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H13 compound treatment 148250.0 -9010.0 -0.23 132347.0 4090.0 0.12 149305.0 2956.01118304901 0.0719866567431433 -0.0244 -0.0907 3187885 ACon1_002071 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H14 compound treatment 142425.0 -14800.0 -0.39 125489.0 -2770.0 -0.08 143785.0 -2563.98881695099 -0.0635798654149831 -0.3074 -0.7663 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H15 compound treatment 167967.0 10700.0 0.26 139412.0 11200.0 0.31 155725.0 9376.01118304901 0.22367366047847 0.4579 0.991 3616359 ACon1_002073 CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H16 compound treatment 134851.0 -22400.0 -0.6 101440.0 -26800.0 -0.87 121667.0 -24681.988816951 -0.660562927516234 -1.2277 -0.9874 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H17 compound treatment 178522.0 21300.0 0.5 144518.0 16300.0 0.44 148367.0 2018.01118304901 0.0492939818310516 0.5729 0.8555 3557456 ACon1_002075 C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C=C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H18 compound treatment 181481.0 24200.0 0.56 126623.0 -1630.0 -0.05 151193.0 4844.01118304901 0.117246127394559 0.365 0.6329 3559549 ACon1_002076 C/C=C(/CO)\C(=O)O[C@@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H19 mock treatment 177403.0 20100.0 0.47 131132.0 2870.0 0.08 153126.0 6777.01118304901 0.163017349860746 0.4151 0.818 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H20 mock treatment 159419.0 2160.0 0.05 124037.0 -4220.0 -0.12 135662.0 -10686.988816951 -0.27233874614434 -0.1982 -0.6517 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H21 compound treatment 180826.0 23600.0 0.55 137368.0 9110.0 0.26 151767.0 5418.01118304901 0.130897178075698 0.5399 0.872 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H22 compound treatment 177675.0 20400.0 0.48 147230.0 19000.0 0.51 168062.0 21713.011183049 0.498493548715346 0.8615 0.9996 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H23 compound treatment 175209.0 17900.0 0.42 142263.0 14000.0 0.39 158089.0 11740.011183049 0.277983817389084 0.6286 0.9857 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 H24 compound treatment 167039.0 9780.0 0.24 144873.0 16600.0 0.45 155231.0 8882.01118304901 0.212221617596604 0.5214 0.9406 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I01 compound treatment 124092.0 -33200.0 -0.92 113715.0 -14500.0 -0.45 133748.0 -12600.988816951 -0.323223476680576 -0.9761 -0.9094 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I02 compound treatment 135821.0 -21400.0 -0.57 132110.0 3850.0 0.11 126749.0 -19599.988816951 -0.515146251117263 -0.5642 -0.7253 3616368 ACon1_002082 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I03 compound treatment 136736.0 -20500.0 -0.55 127984.0 -274.0 -0.01 141185.0 -5163.98881695099 -0.129164703718708 -0.3946 -0.7028 3558097 ACon1_002083 COc1cc(C[C@@H]2[C@@H](Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)COC2=O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I04 compound treatment 153932.0 -3330.0 -0.08 133992.0 5730.0 0.16 148325.0 1976.01118304901 0.0482746500396214 0.0735 0.3879 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I05 mock treatment 138850.0 -18400.0 -0.49 116477.0 -11800.0 -0.36 131944.0 -14404.988816951 -0.37180103488026 -0.7022 -0.99 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I06 mock treatment 157784.0 523.0 0.01 127347.0 -911.0 -0.03 153235.0 6886.01118304901 0.16558148203488 0.0878 0.5221 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I07 compound treatment 156992.0 -269.0 -0.01 125434.0 -2820.0 -0.08 147199.0 850.011183049006 0.0208425213672605 -0.0397 -0.4629 3616375 ACon1_002085 CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C1CC(O)C3[C@@]2(C)CCC4C(C)(C)[C@@H](O)C[C@@H](O)[C@@]43C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I08 compound treatment 151477.0 -5780.0 -0.15 125322.0 -2940.0 -0.09 144120.0 -2228.98881695099 -0.0552115690599854 -0.1664 -0.9297 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I09 compound treatment 165322.0 8060.0 0.2 139074.0 10800.0 0.3 153211.0 6862.01118304901 0.165017055987599 0.3828 0.9667 3558841 ACon1_002087 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I10 compound treatment 147902.0 -9360.0 -0.24 136981.0 8720.0 0.25 145810.0 -538.988816950994 -0.0132764752770991 -0.0048 -0.0141 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I11 compound treatment 149976.0 -7280.0 -0.19 140914.0 12700.0 0.35 151719.0 5370.01118304901 0.129757558074566 0.1701 0.4074 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I12 compound treatment 149908.0 -7350.0 -0.19 141532.0 13300.0 0.37 151413.0 5064.01118304901 0.122484200736201 0.1743 0.4054 3616386 ACon1_002090 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I13 compound treatment 131209.0 -26100.0 -0.71 114635.0 -13600.0 -0.42 135315.0 -11033.988816951 -0.281514492927745 -0.8108 -0.9353 3616388 ACon1_002091 CC(=C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I14 compound treatment 136995.0 -20300.0 -0.54 127912.0 -346.0 -0.01 179853.0 33504.011183049 0.742566398634188 0.1118 0.1218 3558106 ACon1_002092 OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I15 compound treatment 153154.0 -4110.0 -0.1 126787.0 -1470.0 -0.04 147623.0 1274.01118304901 0.0311958752629113 -0.0667 -0.5721 3616390 ACon1_002093 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cc(O)cc(O)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I16 compound treatment 151903.0 -5360.0 -0.14 140255.0 12000.0 0.33 146249.0 -99.9888169509941 -0.0024593958653045 0.1126 0.3127 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I17 compound treatment 136814.0 -20400.0 -0.54 114023.0 -14200.0 -0.44 136577.0 -9771.98881695099 -0.248247265295548 -0.7094 -0.9582 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I18 compound treatment 159605.0 2340.0 0.06 129007.0 749.0 0.02 148686.0 2337.01118304901 0.057026960244587 0.079 0.9376 3553773 ACon1_002096 CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)[C@](NC2=O)(OC)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I19 compound treatment 160926.0 3670.0 0.09 134429.0 6170.0 0.18 151138.0 4789.01118304901 0.115935448483155 0.2202 0.9632 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I20 compound treatment 150790.0 -6470.0 -0.16 127665.0 -593.0 -0.02 145394.0 -954.988816950994 -0.0235556696716372 -0.1186 -0.7093 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I21 mock treatment 149884.0 -7380.0 -0.19 130835.0 2580.0 0.07 147804.0 1455.01118304901 0.0356068611712747 -0.0453 -0.2208 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I22 mock treatment 155562.0 -1700.0 -0.04 131199.0 2940.0 0.08 141234.0 -5114.98881695099 -0.127918144786629 -0.0497 -0.3124 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I23 compound treatment 147643.0 -9620.0 -0.25 134655.0 6400.0 0.18 148638.0 2289.01118304901 0.0558644028893842 -0.0057 -0.0184 3616393 ACon1_002099 C/C=C\1/C(CC(=O)OCCc2ccc(O)c(O)c2)C(=COC1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 I24 compound treatment 159791.0 2530.0 0.06 133644.0 5390.0 0.15 154296.0 7947.01118304901 0.190447524262164 0.2346 0.9297 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J01 compound treatment 155727.0 -1530.0 -0.04 119696.0 -8560.0 -0.26 131617.0 -14731.988816951 -0.380671455007399 -0.3902 -0.8469 3616395 ACon1_002101 Oc1ccc(cc1)[C@H]2[C@@H]([C@@H]3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5OC3=O)C(=O)Oc6cc(O)cc(O)c26 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J02 compound treatment 143675.0 -13600.0 -0.35 128984.0 726.0 0.02 129695.0 -16653.988816951 -0.43321847390056 -0.4421 -0.7901 3559240 ACon1_002102 O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3C(COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(OC1=O)c26)[C@@H]3OC(=O)c7cc(O)c(O)c(O)c7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J03 compound treatment 157831.0 570.0 0.01 117066.0 -11200.0 -0.34 134474.0 -11874.988816951 -0.303843719959519 -0.363 -0.7969 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J04 compound treatment 162885.0 5620.0 0.14 114827.0 -13400.0 -0.41 138630.0 -7718.98881695099 -0.194734855905215 -0.2698 -0.5682 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J05 mock treatment 161008.0 3750.0 0.09 115715.0 -12500.0 -0.38 131298.0 -15050.988816951 -0.389344273921474 -0.392 -0.7085 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J06 mock treatment 146127.0 -11100.0 -0.29 132348.0 4090.0 0.12 151413.0 5064.01118304901 0.122484200736201 -0.0278 -0.0832 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J07 compound treatment 149870.0 -7390.0 -0.19 111903.0 -16400.0 -0.51 129842.0 -16506.988816951 -0.429174617158775 -0.6487 -0.9407 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J08 compound treatment 159381.0 2120.0 0.05 113866.0 -14400.0 -0.44 144304.0 -2044.98881695099 -0.0506231353312331 -0.2538 -0.5671 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J09 compound treatment 175985.0 18700.0 0.44 139338.0 11100.0 0.31 159017.0 12668.011183049 0.299083494329626 0.6061 0.9831 3555011 ACon1_002107 COC1CC(OC2CCC3(C)C(CCC4C3CCC5(C)C(C(CC45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J10 compound treatment 174758.0 17500.0 0.41 135759.0 7500.0 0.21 154112.0 7763.01118304901 0.186147282809814 0.469 0.9357 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J11 compound treatment 164269.0 7010.0 0.17 140423.0 12200.0 0.34 147266.0 917.011183049006 0.0224804557163755 0.3068 0.8088 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J12 compound treatment 163694.0 6430.0 0.16 130481.0 2220.0 0.06 156452.0 10103.011183049 0.240462086781598 0.2666 0.9056 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J13 compound treatment 160250.0 2990.0 0.07 123616.0 -4640.0 -0.14 131225.0 -15123.988816951 -0.391331665533544 -0.2624 -0.6231 3553079 ACon1_002111 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C)C3[C@@H]2OC(=O)C3=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J14 compound treatment 152268.0 -4990.0 -0.13 110928.0 -17300.0 -0.54 135596.0 -10752.988816951 -0.274082313973371 -0.5419 -0.8784 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J15 compound treatment 158927.0 1670.0 0.04 120021.0 -8240.0 -0.25 147091.0 742.011183049006 0.0182007577522301 -0.108 -0.4308 3558672 ACon1_002113 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CC[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J16 compound treatment 166297.0 9040.0 0.22 113520.0 -14700.0 -0.45 137535.0 -8813.98881695099 -0.223183848753395 -0.2636 -0.479 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J17 compound treatment 165337.0 8080.0 0.2 117507.0 -10800.0 -0.33 147664.0 1315.01118304901 0.0321955054421975 -0.0556 -0.1459 3141 ACon1_002115 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J18 compound treatment 145492.0 -11800.0 -0.3 120557.0 -7700.0 -0.23 145733.0 -615.988816950994 -0.0151769942544044 -0.3174 -0.831 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J19 compound treatment 156225.0 -1040.0 -0.03 110091.0 -18200.0 -0.57 143271.0 -3077.98881695099 -0.0764557370170423 -0.3858 -0.675 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J20 compound treatment 162679.0 5420.0 0.13 116387.0 -11900.0 -0.36 142521.0 -3827.98881695099 -0.0953224701428692 -0.1865 -0.4709 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J21 mock treatment 173151.0 15900.0 0.38 123308.0 -4950.0 -0.15 155290.0 8941.01118304901 0.213591260761311 0.2571 0.561 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J22 mock treatment 168393.0 11100.0 0.27 132540.0 4280.0 0.12 155635.0 9286.01118304901 0.221589929110478 0.3536 0.9582 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J23 compound treatment 169789.0 12500.0 0.3 143956.0 15700.0 0.43 152909.0 6560.01118304901 0.157907280826981 0.5135 0.9362 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 J24 compound treatment 159154.0 1890.0 0.05 133160.0 4900.0 0.14 150201.0 3852.01118304901 0.0935346319329771 0.1618 0.9267 3559578 ACon1_002120 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C)\COC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K01 compound treatment 162444.0 5180.0 0.13 123724.0 -4530.0 -0.13 145770.0 -578.988816950994 -0.0142636377957845 -0.012 -0.065 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K02 compound treatment 138522.0 -18700.0 -0.5 118343.0 -9910.0 -0.3 128740.0 -17608.988816951 -0.459591325547963 -0.7242 -0.9797 3557326 ACon1_002122 CC[C@H](C)[C@H]1NC(=O)[C@@H]2C[C@@]3([C@@H](Nc4ccccc43)N2C1=O)C(C)(C)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K03 compound treatment 162904.0 5640.0 0.14 133615.0 5360.0 0.15 155857.0 9508.01118304901 0.226727649822181 0.2988 0.9757 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K04 compound treatment 153674.0 -3590.0 -0.09 125380.0 -2880.0 -0.08 134442.0 -11906.988816951 -0.304695890080389 -0.2769 -0.842 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K05 compound treatment 163634.0 6370.0 0.16 124169.0 -4090.0 -0.12 144311.0 -2037.98881695099 -0.0504486855368939 -0.0087 -0.0426 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K06 compound treatment 195522.0 38300.0 0.85 137957.0 9700.0 0.27 169829.0 23480.011183049 0.536176105187642 0.96 0.9186 3616399 ACon1_002126 COc1c(C2OCC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K07 mock treatment 179502.0 22200.0 0.52 126641.0 -1620.0 -0.05 140505.0 -5843.98881695099 -0.1465061550064 0.1881 0.3472 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K08 mock treatment 175727.0 18500.0 0.44 127125.0 -1130.0 -0.03 154036.0 7687.01118304901 0.184369623275499 0.3392 0.7146 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K09 compound treatment 163775.0 6510.0 0.16 137367.0 9110.0 0.26 168559.0 22210.011183049 0.50913324158792 0.5336 0.9019 3616400 ACon1_002127 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K10 compound treatment 186219.0 29000.0 0.66 141634.0 13400.0 0.37 168484.0 22135.011183049 0.507529709036084 0.8898 0.9737 3616402 ACon1_002128 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K11 compound treatment 140647.0 -16600.0 -0.44 117775.0 -10500.0 -0.32 132136.0 -14212.988816951 -0.366602073214656 -0.6466 -0.9914 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K12 compound treatment 172913.0 15700.0 0.37 136846.0 8590.0 0.24 166717.0 20368.011183049 0.469538258728408 0.6257 0.9681 3616405 ACon1_002130 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K13 compound treatment 161418.0 4160.0 0.1 124694.0 -3560.0 -0.1 150969.0 4620.01118304901 0.111905180537856 0.0632 0.3428 3616407 ACon1_002131 C[C@@H]1[C@@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K14 compound treatment 155009.0 -2250.0 -0.06 134885.0 6630.0 0.19 139044.0 -7304.98881695099 -0.18403352398575 -0.0305 -0.1135 3616409 ACon1_002132 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K15 mock treatment 159560.0 2300.0 0.06 134115.0 5860.0 0.17 146986.0 637.011183049006 0.0156305864628525 0.138 0.7815 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K16 mock treatment 136054.0 -21200.0 -0.57 129237.0 979.0 0.03 124461.0 -21887.988816951 -0.579962341755221 -0.6451 -0.7958 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K17 compound treatment 175199.0 17900.0 0.42 126188.0 -2070.0 -0.06 132677.0 -13671.988816951 -0.351990015472321 0.0068 0.0122 3616411 ACon1_002133 CC(CO)C(=O)O[C@H]1CC(C)(C=C)C([C@H]2OC(=O)C(=C)[C@@H]21)C(=C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K18 compound treatment 183423.0 26200.0 0.6 136196.0 7940.0 0.22 167158.0 20809.011183049 0.479058293605666 0.7548 0.9398 3616413 ACon1_002134 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K19 compound treatment 178015.0 20800.0 0.49 138366.0 10100.0 0.28 154095.0 7746.01118304901 0.185749723250606 0.5516 0.9303 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K20 compound treatment 168075.0 10800.0 0.26 130387.0 2130.0 0.06 159210.0 12861.011183049 0.303456274859667 0.3614 0.8922 3557979 ACon1_002136 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CC(O)C3=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K21 compound treatment 157360.0 99.4 0.0 128414.0 156.0 0.0 156054.0 9705.01118304901 0.231280748877918 0.1376 0.5947 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K22 compound treatment 174440.0 17200.0 0.41 142605.0 14300.0 0.4 163248.0 16899.011183049 0.393748382505077 0.6906 0.9999 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K23 mock treatment 147521.0 -9740.0 -0.25 134781.0 6520.0 0.18 140365.0 -5983.98881695099 -0.150086271612897 -0.1245 -0.3603 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 K24 mock treatment 166018.0 8760.0 0.21 139585.0 11300.0 0.32 167295.0 20946.011183049 0.482010559149537 0.5832 0.9498 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L01 compound treatment 151683.0 -5580.0 -0.14 134739.0 6480.0 0.18 123718.0 -22630.988816951 -0.601238813003467 -0.3228 -0.5009 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L02 compound treatment 148245.0 -9020.0 -0.23 130475.0 2220.0 0.06 143225.0 -3123.98881695099 -0.0776101933481739 -0.1415 -0.5611 3557877 ACon1_002140 OC[C@H]1O[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L03 compound treatment 159270.0 2010.0 0.05 128632.0 374.0 0.01 150751.0 4402.01118304901 0.106699880488001 0.0966 0.8171 3616416 ACon1_002141 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L04 compound treatment 145919.0 -11300.0 -0.29 109023.0 -19200.0 -0.6 124415.0 -21933.988816951 -0.581276315321259 -0.8522 -0.9613 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L05 compound treatment 178753.0 21500.0 0.5 149402.0 21100.0 0.57 144658.0 -1690.98881695099 -0.0418110645795734 0.5948 0.782 3616418 ACon1_002143 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](OC(=O)C)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L06 compound treatment 179602.0 22300.0 0.52 135559.0 7300.0 0.21 152690.0 6341.01118304901 0.152742908711557 0.5085 0.8745 3552811 ACon1_002144 C[C@@H]1OC(CC[C@@H]1O)O[C@@]23C(=O)C[C@](C)(O)C[C@@]3(O)C=CC4=C2C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L07 mock treatment 175313.0 18100.0 0.43 127438.0 -820.0 -0.02 146061.0 -287.988816950994 -0.00708794937064895 0.2286 0.5346 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L08 mock treatment 145215.0 -12000.0 -0.31 120322.0 -7940.0 -0.24 127840.0 -18508.988816951 -0.484607581072075 -0.5969 -0.9577 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L09 compound treatment 197272.0 40000.0 0.89 139293.0 11000.0 0.31 141315.0 -5033.98881695099 -0.12585840182846 0.6187 0.6513 3558762 ACon1_002145 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L10 compound treatment 187807.0 30500.0 0.7 136709.0 8450.0 0.24 159021.0 12672.011183049 0.299174175576839 0.7125 0.8962 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L11 compound treatment 179109.0 21800.0 0.51 154302.0 26000.0 0.69 162450.0 16101.011183049 0.376083680754494 0.91 0.9715 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L12 compound treatment 173278.0 16000.0 0.38 158692.0 30400.0 0.79 164942.0 18593.011183049 0.430960138139283 0.9268 0.9458 3554563 ACon1_002148 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43CO)OC(=O)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L13 compound treatment 151079.0 -6180.0 -0.16 133265.0 5010.0 0.14 124894.0 -21454.988816951 -0.567614961786823 -0.3361 -0.5546 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L14 compound treatment 161950.0 4690.0 0.12 126048.0 -2210.0 -0.06 135795.0 -10553.988816951 -0.26882757920805 -0.126 -0.4205 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L15 mock treatment 162853.0 5590.0 0.14 127830.0 -428.0 -0.01 150515.0 4166.01118304901 0.101056521851586 0.1304 0.7631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L16 mock treatment 145027.0 -12200.0 -0.32 116633.0 -11600.0 -0.35 130250.0 -16098.988816951 -0.417972578568797 -0.628 -0.9934 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L17 compound treatment 179168.0 21900.0 0.51 135571.0 7310.0 0.21 147245.0 896.011183049006 0.0219671505086559 0.4277 0.7737 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L18 compound treatment 169829.0 12600.0 0.3 124739.0 -3520.0 -0.1 145386.0 -962.988816950994 -0.0237536223498966 0.1009 0.3151 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L19 compound treatment 149703.0 -7560.0 -0.19 97339.0 -30900.0 -1.02 123384.0 -22964.988816951 -0.610840118179962 -1.0504 -0.8748 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L20 compound treatment 152422.0 -4840.0 -0.12 125353.0 -2900.0 -0.09 132603.0 -13745.988816951 -0.353985481865022 -0.3243 -0.8442 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L21 compound treatment 175454.0 18200.0 0.43 136777.0 8520.0 0.24 140228.0 -6120.98881695099 -0.153592927732968 0.2979 0.5778 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L22 compound treatment 182891.0 25600.0 0.59 140100.0 11800.0 0.33 155851.0 9502.01118304901 0.226588887551947 0.6633 0.9275 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L23 mock treatment 182017.0 24800.0 0.57 147223.0 19000.0 0.51 161317.0 14968.011183049 0.350852862751556 0.8309 0.9812 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 L24 mock treatment 166732.0 9470.0 0.23 151276.0 23000.0 0.62 163453.0 17104.011183049 0.398272261486442 0.7177 0.9345 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M01 compound treatment 133959.0 -23300.0 -0.63 115298.0 -13000.0 -0.4 128001.0 -18347.988816951 -0.480120815394607 -0.8668 -0.9824 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M02 compound treatment 133722.0 -23500.0 -0.63 126307.0 -1950.0 -0.06 134141.0 -12207.988816951 -0.312720782703001 -0.5788 -0.8174 3616422 ACon1_002158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M03 compound treatment 136466.0 -20800.0 -0.55 128778.0 520.0 0.02 133376.0 -12972.988816951 -0.333191153724886 -0.5035 -0.7787 3557282 ACon1_002159 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M04 compound treatment 155108.0 -2150.0 -0.05 137307.0 9050.0 0.25 152157.0 5808.01118304901 0.140143566304473 0.1964 0.6654 3553312 ACon1_002160 CC(=O)NC1CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC1=O)NC(=O)C)NC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M05 compound treatment 131595.0 -25700.0 -0.69 106337.0 -21900.0 -0.69 124721.0 -21627.988816951 -0.572543637648789 -1.132 -0.9962 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M06 compound treatment 154255.0 -3010.0 -0.08 130091.0 1830.0 0.05 138457.0 -7891.98881695099 -0.199215535445493 -0.1282 -0.5839 3616424 ACon1_002162 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M07 compound treatment 158760.0 1500.0 0.04 131711.0 3450.0 0.1 146050.0 -298.988816950994 -0.00735894594107655 0.0744 0.7018 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M08 compound treatment 159189.0 1930.0 0.05 127702.0 -556.0 -0.02 153168.0 6819.01118304901 0.164005575882323 0.113 0.6583 3616427 ACon1_002164 CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M09 mock treatment 160223.0 2960.0 0.07 131844.0 3590.0 0.1 145904.0 -444.988816950994 -0.0109576646270746 0.0953 0.7523 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M10 mock treatment 155971.0 -1290.0 -0.03 133504.0 5250.0 0.15 152026.0 5677.01118304901 0.137040312488853 0.1467 0.7147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M11 compound treatment 153353.0 -3910.0 -0.1 134420.0 6160.0 0.17 147935.0 1586.01118304901 0.0387960946036544 0.0664 0.3247 3616429 ACon1_002165 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M12 compound treatment 159735.0 2470.0 0.06 138645.0 10400.0 0.29 162072.0 15723.011183049 0.367685689294716 0.4152 0.8789 3616431 ACon1_002166 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M13 mock treatment 138845.0 -18400.0 -0.49 115755.0 -12500.0 -0.38 128000.0 -18348.988816951 -0.480148667814725 -0.7781 -0.9942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M14 mock treatment 142568.0 -14700.0 -0.38 128190.0 -67.7 0.0 130186.0 -16162.988816951 -0.419727652419037 -0.465 -0.8177 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M15 compound treatment 141268.0 -16000.0 -0.42 125469.0 -2790.0 -0.08 133955.0 -12393.988816951 -0.317687986593699 -0.4728 -0.8879 3616433 ACon1_002167 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(O)CC7(C(O)CC65C)C(=O)O)C3(C)C)OC2CO)C(O)C(OC8OCC(O)C(O)C8O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M16 compound treatment 160402.0 3140.0 0.08 134017.0 5760.0 0.16 146712.0 363.011183049006 0.0089153380996484 0.1444 0.7965 3616434 ACon1_002168 CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(/C=C\NC(=O)[C@H](Cc4ccccc4)NC(=O)C21)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M17 compound treatment 138332.0 -18900.0 -0.5 105761.0 -22500.0 -0.71 133132.0 -13216.988816951 -0.339742978184398 -0.8973 -0.9591 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M18 compound treatment 163301.0 6040.0 0.15 121209.0 -7050.0 -0.21 142524.0 -3824.98881695099 -0.0952468156851597 -0.0909 -0.3317 3554069 ACon1_002170 CC1CCC2C(C)(C)C(=O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M19 compound treatment 162997.0 5740.0 0.14 124930.0 -3330.0 -0.1 140583.0 -5765.98881695099 -0.144512975868056 -0.0587 -0.262 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M20 compound treatment 163396.0 6140.0 0.15 128429.0 171.0 0.0 147403.0 1054.01118304901 0.0258274324279479 0.1045 0.6853 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M21 compound treatment 161322.0 4060.0 0.1 130994.0 2740.0 0.08 147849.0 1500.01118304901 0.0367027066844479 0.1244 0.9389 3616438 ACon1_002173 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc3ccc(O)cc3)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M22 compound treatment 166444.0 9180.0 0.22 136901.0 8640.0 0.24 152721.0 6372.01118304901 0.153474378956899 0.3576 0.9832 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M23 compound treatment 161576.0 4320.0 0.11 139227.0 11000.0 0.31 155393.0 9044.01118304901 0.215981103217631 0.3626 0.9317 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 M24 compound treatment 135987.0 -21300.0 -0.57 84480.0 -43800.0 -1.52 133550.0 -12798.988816951 -0.328525675119907 -1.3961 -0.8424 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N01 compound treatment 160081.0 2820.0 0.07 120402.0 -7860.0 -0.23 134018.0 -12330.988816951 -0.316004835436558 -0.2778 -0.6947 3616441 ACon1_002177 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N02 compound treatment 142233.0 -15000.0 -0.39 124965.0 -3290.0 -0.1 127404.0 -18944.988816951 -0.49678365729969 -0.5695 -0.8889 3557494 ACon1_002178 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N03 compound treatment 174790.0 17500.0 0.42 127705.0 -553.0 -0.02 162977.0 16628.011183049 0.387759238325883 0.4542 0.7994 3616443 ACon1_002179 C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](OC(=O)C(=C)CO)[C@@H]3[C@@H]2OC(=O)C3=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N04 compound treatment 150584.0 -6680.0 -0.17 105533.0 -22700.0 -0.72 139353.0 -6995.98881695099 -0.176065743424539 -0.6162 -0.8091 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N05 compound treatment 173963.0 16700.0 0.4 129450.0 1190.0 0.03 147415.0 1066.01118304901 0.0261204555607852 0.2639 0.6616 3616445 ACon1_002181 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N06 compound treatment 148084.0 -9180.0 -0.24 120478.0 -7780.0 -0.23 152672.0 6323.01118304901 0.152318117350463 -0.1823 -0.5004 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N07 compound treatment 148528.0 -8730.0 -0.22 113757.0 -14500.0 -0.45 142716.0 -3632.98881695099 -0.0904080693661106 -0.4384 -0.8658 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N08 compound treatment 164544.0 7280.0 0.18 121240.0 -7020.0 -0.21 154102.0 7753.01118304901 0.185913429465488 0.0892 0.269 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N09 mock treatment 172222.0 15000.0 0.36 125997.0 -2260.0 -0.07 146671.0 322.011183049006 0.00790946480441176 0.1724 0.4749 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N10 mock treatment 168645.0 11400.0 0.27 132064.0 3810.0 0.11 156928.0 10579.011183049 0.251412481359624 0.3665 0.945 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N11 compound treatment 175216.0 18000.0 0.42 143729.0 15500.0 0.42 154748.0 8399.01118304901 0.200989784158431 0.6063 0.9575 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N12 compound treatment 155336.0 -1920.0 -0.05 135078.0 6820.0 0.19 157425.0 11076.011183049 0.262810918492416 0.2353 0.7138 3558517 ACon1_002186 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N13 mock treatment 161512.0 4250.0 0.1 117051.0 -11200.0 -0.34 131832.0 -14516.988816951 -0.374836957639684 -0.352 -0.6816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N14 mock treatment 155693.0 -1570.0 -0.04 116471.0 -11800.0 -0.36 130224.0 -16124.988816951 -0.418685482822214 -0.4711 -0.853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N15 compound treatment 153410.0 -3850.0 -0.1 111433.0 -16800.0 -0.52 131353.0 -14995.988816951 -0.387847589606931 -0.581 -0.8844 3557442 ACon1_002187 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N16 compound treatment 164714.0 7450.0 0.18 113066.0 -15200.0 -0.47 145719.0 -629.988816950994 -0.0155226465323298 -0.174 -0.3466 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N17 compound treatment 151727.0 -5530.0 -0.14 113577.0 -14700.0 -0.45 133458.0 -12890.988816951 -0.330991783272431 -0.5325 -0.9233 3557445 ACon1_002189 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N18 compound treatment 146572.0 -10700.0 -0.28 122576.0 -5680.0 -0.17 151135.0 4786.01118304901 0.115863943542294 -0.1895 -0.5522 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N19 compound treatment 149097.0 -8160.0 -0.21 117519.0 -10700.0 -0.32 134202.0 -12146.988816951 -0.311093135265048 -0.4877 -0.9835 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N20 compound treatment 162020.0 4760.0 0.12 124126.0 -4130.0 -0.12 145073.0 -1275.98881695099 -0.0315067127794409 -0.021 -0.122 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N21 compound treatment 157146.0 -115.0 0.0 114949.0 -13300.0 -0.41 142199.0 -4149.98881695099 -0.103451504882347 -0.2961 -0.7058 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N22 compound treatment 179946.0 22700.0 0.53 135850.0 7590.0 0.21 153260.0 6911.01118304901 0.166169333691615 0.5252 0.8832 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N23 compound treatment 161933.0 4670.0 0.11 133517.0 5260.0 0.15 149516.0 3167.01118304901 0.0770722806325014 0.1973 0.9677 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 N24 compound treatment 166226.0 8970.0 0.22 133986.0 5730.0 0.16 167037.0 20688.011183049 0.476448768040174 0.4947 0.9019 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O01 compound treatment 160477.0 3220.0 0.08 119701.0 -8560.0 -0.26 149493.0 3144.01118304901 0.0765182614362126 -0.0581 -0.208 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O02 compound treatment 154266.0 -2990.0 -0.08 131712.0 3450.0 0.1 135736.0 -10612.988816951 -0.270384771073328 -0.1425 -0.4787 3616449 ACon1_002198 CC1C(O)C=C2[C@@H](CC[C@@]3(O)[C@](C)([C@H](O)CC[C@]23C)C(=O)O)[C@H]1C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O03 compound treatment 159505.0 2240.0 0.06 139445.0 11200.0 0.31 150609.0 4260.01118304901 0.103305330963297 0.2717 0.8158 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O04 compound treatment 110071.0 -47200.0 -1.38 140520.0 12300.0 0.34 118836.0 -27512.988816951 -0.743906271846068 -1.0278 -0.6418 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O05 compound treatment 130147.0 -27100.0 -0.74 112198.0 -16100.0 -0.5 105870.0 -40478.988816951 -1.14877849460531 -1.3755 -0.947 3616452 ACon1_002201 CCC/C=C/C(=O)OC1C(O)C2(C(O)OC34CCC5C6(C)CCC(OC7OC(C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OCC(O)C(O)C%10O)C7OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(C)(C)C6CCC5(C)C4(C)CC2OC(=O)C)C3CC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O06 compound treatment 182614.0 25400.0 0.59 134820.0 6560.0 0.19 141757.0 -4591.98881695099 -0.114638431787109 0.3801 0.6068 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O07 compound treatment 181079.0 23800.0 0.55 133484.0 5230.0 0.15 155584.0 9235.01118304901 0.220408619932179 0.533 0.8674 3616454 ACon1_002203 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O08 compound treatment 171065.0 13800.0 0.33 127099.0 -1160.0 -0.03 154407.0 8058.01118304901 0.19303925395476 0.2827 0.7359 3616455 ACon1_002204 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C5C4C=CC(=O)C5(O)C(=O)OCc6cccc(O)c6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O09 compound treatment 180027.0 22800.0 0.53 129740.0 1480.0 0.04 168932.0 22583.011183049 0.517097323839206 0.6299 0.8483 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O10 compound treatment 169179.0 11900.0 0.29 129782.0 1520.0 0.04 152795.0 6446.01118304901 0.155219881843728 0.2806 0.8527 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O11 mock treatment 142682.0 -14600.0 -0.38 132488.0 4230.0 0.12 139518.0 -6830.98881695099 -0.171817889546011 -0.2492 -0.5731 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O12 mock treatment 178341.0 21100.0 0.49 133162.0 4900.0 0.14 167425.0 21076.011183049 0.484809702323185 0.6459 0.9146 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O13 compound treatment 155824.0 -1440.0 -0.04 121980.0 -6280.0 -0.19 144277.0 -2071.98881695099 -0.0512960887224591 -0.1581 -0.8033 3616460 ACon1_002207 C[C@H](CO)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H](O)\C(=C\C[C@H]12)\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O14 compound treatment 154729.0 -2530.0 -0.06 133469.0 5210.0 0.15 133480.0 -12868.988816951 -0.330401919604324 -0.1418 -0.3857 3616463 ACon1_002208 OC[C@H]1O[C@@H](OC2OC=C3C(CC4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O15 compound treatment 177984.0 20700.0 0.49 135159.0 6900.0 0.2 154847.0 8498.01118304901 0.203294772509977 0.5108 0.9089 3616464 ACon1_002209 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C8CC7(C(O)CC65C)C(=O)O8)C3(C)C)OC2CO)C(O)C(OC9OCC(O)C(O)C9O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O16 compound treatment 133911.0 -23300.0 -0.63 125113.0 -3140.0 -0.09 115431.0 -30917.988816951 -0.846459841232106 -0.9042 -0.8549 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O17 compound treatment 174007.0 16700.0 0.4 124345.0 -3910.0 -0.12 133398.0 -12950.988816951 -0.332600956767605 -0.0291 -0.0548 3616466 ACon1_002211 CCC(C)C(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O18 compound treatment 180274.0 23000.0 0.54 128293.0 35.3 0.0 159369.0 13020.011183049 0.307054752107802 0.4876 0.7888 3616469 ACon1_002212 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O19 compound treatment 175175.0 17900.0 0.42 139616.0 11400.0 0.32 153446.0 7097.01118304901 0.170540000305668 0.5257 0.9462 3616471 ACon1_002213 CC(C)CC1NC(=O)C2(O)C1C(C)C(=CC2/C=C(\C)/CCC(O)C(O)/C=C/C(=O)O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O20 compound treatment 183939.0 26700.0 0.62 130036.0 1780.0 0.05 166569.0 20220.011183049 0.466337582578764 0.6542 0.8453 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O21 compound treatment 167232.0 9970.0 0.24 133363.0 5110.0 0.15 163467.0 17118.011183049 0.398581000563275 0.4534 0.9289 3616474 ACon1_002215 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(OC3OCC(O)C(O)C3O)[C@@]4(C)C5CC[C@@H]6[C@]7(C[C@@]57CC(O)[C@]24C)CC[C@H](O[C@@H]8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C6(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O22 compound treatment 159912.0 2650.0 0.07 142142.0 13900.0 0.38 160508.0 14159.011183049 0.332728190194998 0.4512 0.8818 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O23 compound treatment 153762.0 -3500.0 -0.09 151538.0 23300.0 0.62 157111.0 10762.011183049 0.255613648801521 0.4556 0.672 3616477 ACon1_002217 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)c(C(=O)NCCc3ccc(O)c(O)c3)c(O)c2C)C1O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 O24 compound treatment 168176.0 10900.0 0.26 141450.0 13200.0 0.36 159573.0 13224.011183049 0.3116664245283 0.5428 0.9914 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P01 compound treatment 151648.0 -5610.0 -0.14 136476.0 8220.0 0.23 109015.0 -37333.988816951 -1.04690569081476 -0.5531 -0.5113 3616479 ACon1_002219 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)CCc4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P02 compound treatment 158605.0 1340.0 0.03 128800.0 542.0 0.02 143076.0 -3272.98881695099 -0.0813520487369304 -0.0186 -0.2084 3559761 ACon1_002220 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P03 compound treatment 156518.0 -743.0 -0.02 130704.0 2450.0 0.07 144281.0 -2067.98881695099 -0.0511963843451967 3.0E-4 0.0039 3616481 ACon1_002221 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P04 compound treatment 145322.0 -11900.0 -0.31 129317.0 1060.0 0.03 111287.0 -35061.988816951 -0.974816209541333 -0.7236 -0.7072 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P05 compound treatment 183610.0 26300.0 0.61 140919.0 12700.0 0.35 145679.0 -669.988816950994 -0.0165103998113163 0.5444 0.7748 3558885 ACon1_002223 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3N[C@@H](Cc4c3[nH]c5ccccc45)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P06 compound treatment 159413.0 2150.0 0.05 131189.0 2930.0 0.08 143865.0 -2483.98881695099 -0.0615797794860315 0.0438 0.3742 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P07 compound treatment 179268.0 22000.0 0.51 123597.0 -4660.0 -0.14 145425.0 -923.988816950994 -0.022788701498146 0.2044 0.3834 3558887 ACon1_002225 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P08 compound treatment 159480.0 2220.0 0.05 118444.0 -9810.0 -0.3 122659.0 -23689.988816951 -0.631760599632089 -0.5037 -0.7199 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P09 compound treatment 187576.0 30300.0 0.69 136085.0 7830.0 0.22 151596.0 5247.01118304901 0.126835675133222 0.6004 0.8139 3559894 ACon1_002227 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P10 compound treatment 183519.0 26300.0 0.61 148980.0 20700.0 0.56 159277.0 12928.011183049 0.304973051069673 0.8486 0.9654 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P11 mock treatment 176886.0 19600.0 0.46 145724.0 17500.0 0.48 167452.0 21103.011183049 0.48539078504435 0.8217 0.9998 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P12 mock treatment 166545.0 9280.0 0.23 147004.0 18700.0 0.51 156089.0 9740.01118304901 0.232089080888924 0.5576 0.9253 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P13 compound treatment 137327.0 -19900.0 -0.53 129946.0 1690.0 0.05 114498.0 -31850.988816951 -0.875013369862161 -0.7828 -0.7645 3552932 ACon1_002229 C[C@H](CCCC(C)(C(=O)O)C(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P14 compound treatment 147422.0 -9840.0 -0.25 131354.0 3100.0 0.09 150283.0 3934.01118304901 0.095500420416851 -0.0396 -0.1393 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P15 compound treatment 162246.0 4990.0 0.12 137799.0 9540.0 0.27 143389.0 -2959.98881695099 -0.0734959161494477 0.1827 0.6025 346 ACon1_002231 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P16 compound treatment 164028.0 6770.0 0.17 120204.0 -8050.0 -0.24 129154.0 -17194.988816951 -0.448136823699685 -0.3024 -0.5652 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P17 compound treatment 171842.0 14600.0 0.35 132534.0 4280.0 0.12 134449.0 -11899.988816951 -0.30450946187839 0.0958 0.2002 3557610 ACon1_002233 O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccc(O)cc2)[C@H](Oc3ccc(O)cc3)O[C@@H]1COC(=O)CC(=O)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P18 compound treatment 163208.0 5950.0 0.15 125160.0 -3100.0 -0.09 138005.0 -8343.98881695099 -0.210947038875436 -0.0902 -0.3315 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P19 compound treatment 177223.0 20000.0 0.47 129332.0 1070.0 0.03 150182.0 3833.01118304901 0.093078995577004 0.3427 0.7146 3554682 ACon1_002235 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@H](C[C@@H]64)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P20 compound treatment 162256.0 5000.0 0.12 120380.0 -7880.0 -0.24 128922.0 -17426.988816951 -0.454551675994934 -0.3276 -0.6222 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P21 compound treatment 198191.0 40900.0 0.91 144164.0 15900.0 0.44 150830.0 4481.01118304901 0.108587050799416 0.8386 0.8278 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P22 compound treatment 191924.0 34700.0 0.78 152829.0 24600.0 0.65 152839.0 6490.01118304901 0.156257356128814 0.919 0.8913 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P23 compound treatment 178467.0 21200.0 0.5 145138.0 16900.0 0.46 160277.0 13928.011183049 0.32753612424279 0.7421 0.9859 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2296 P24 compound treatment 163378.0 6120.0 0.15 148625.0 20400.0 0.55 156296.0 9947.01118304901 0.236866126802595 0.5404 0.8763 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A01 compound treatment 122778.0 -34500.0 -0.96 112940.0 -15300.0 -0.47 129246.0 -17102.988816951 -0.445595888902112 -1.0849 -0.9351 3624959 CBKinase1_001601 Cc1ccc(cc1)S(=O)(=O)Nc2nc(C)cc(n2)N3N=N3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A02 compound treatment 126347.0 -30900.0 -0.85 117501.0 -10800.0 -0.33 134846.0 -11502.988816951 -0.293950953193317 -0.8493 -0.8865 1171663 CBKinase1_001602 CCC(=O)Nc1cccc(NC(=O)COc2cc(C)cc(C)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A03 compound treatment 136742.0 -20500.0 -0.55 120238.0 -8020.0 -0.24 132768.0 -13580.988816951 -0.349537529338818 -0.6556 -0.9483 3624960 CBKinase1_001603 COc1ccc(CCNc2oc(nc2C#N)c3ccc(C)cc3)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A04 compound treatment 149880.0 -7380.0 -0.19 135812.0 7550.0 0.21 145292.0 -1056.98881695099 -0.0260803474732239 -7.0E-4 -0.0024 3624961 CBKinase1_001604 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3cccnc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A05 compound treatment 145828.0 -11400.0 -0.3 120086.0 -8170.0 -0.24 141128.0 -5220.98881695099 -0.13061529651118 -0.3873 -0.9556 3023144 CBKinase1_001605 COC(=O)CSc1nc(C)c(Br)c(O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A06 compound treatment 157021.0 -240.0 -0.01 127288.0 -970.0 -0.03 155245.0 8896.01118304901 0.212546664113896 0.103 0.48 1446177 CBKinase1_001606 O=S(=O)(NC1C(Sc2nnnn2c3ccccc3)c4cccc5cccc1c45)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A07 compound treatment 146823.0 -10400.0 -0.27 129017.0 759.0 0.02 148332.0 1983.01118304901 0.0484445580320374 -0.1146 -0.4181 3624962 CBKinase1_001607 OC(=O)CC(Cc1ccccc1)C(=O)Nc2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A08 compound treatment 147556.0 -9700.0 -0.25 128194.0 -63.7 0.0 159788.0 13439.011183049 0.31652040086383 0.0376 0.0934 3624963 CBKinase1_001608 CCOC(=O)c1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A09 compound treatment 160904.0 3640.0 0.09 137035.0 8780.0 0.25 153785.0 7436.01118304901 0.178492540613977 0.2974 0.9367 1123229 CBKinase1_001609 OC(COc1ccc(Br)cc1)CN2C(=O)c3ccccc3S2(=O)=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A10 compound treatment 161076.0 3820.0 0.09 139876.0 11600.0 0.32 138921.0 -7427.98881695099 -0.187209785039898 0.1328 0.3448 1701183 CBKinase1_001610 COc1cc(ccc1OCc2ccc(Cl)cc2)C(=O)Nc3cc(ccc3C)c4nc5ncccc5o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A11 compound treatment 172971.0 15700.0 0.37 136982.0 8720.0 0.25 152029.0 5680.01118304901 0.137111408592753 0.4367 0.9335 3624964 CBKinase1_001611 OC1=C(C(N(CCCn2ccnc2)C1=O)c3cccc(Br)c3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A12 compound treatment 167049.0 9790.0 0.24 130749.0 2490.0 0.07 145624.0 -724.988816950994 -0.017868984877493 0.1679 0.6763 1503623 CBKinase1_001612 Cc1cc(Cl)ccc1OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A13 mock treatment 123877.0 -33400.0 -0.93 117692.0 -10600.0 -0.32 124403.0 -21945.988816951 -0.581619162004183 -1.0557 -0.9257 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A14 mock treatment 116897.0 -40400.0 -1.15 112299.0 -16000.0 -0.49 133735.0 -12613.988816951 -0.323571379255181 -1.1348 -0.8786 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A15 compound treatment 142697.0 -14600.0 -0.38 127064.0 -1190.0 -0.03 139167.0 -7181.98881695099 -0.180859895624895 -0.344 -0.8143 3624965 CBKinase1_001613 CC(C)c1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(cc4)[N+](=O)[O-])c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A16 compound treatment 147733.0 -9530.0 -0.24 282274.0 154000.0 2.85 151639.0 5290.01118304901 0.127857409296 1.5804 0.5511 3624966 CBKinase1_001614 COc1ccccc1OCC(=O)Nc2c[nH]c(=O)[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A17 compound treatment 150800.0 -6460.0 -0.16 131097.0 2840.0 0.08 146824.0 475.011183049006 0.0116617130422631 -0.0411 -0.2235 1682839 CBKinase1_001615 OC1=C(C(N(Cc2cccnc2)C1=O)c3ccc(Br)cc3)C(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A18 compound treatment 161123.0 3860.0 0.1 129399.0 1140.0 0.03 159335.0 12986.011183049 0.306285567477213 0.2509 0.778 3624967 CBKinase1_001616 Cc1c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A19 compound treatment 151104.0 -6160.0 -0.16 130105.0 1850.0 0.05 145268.0 -1080.98881695099 -0.0266746357800244 -0.075 -0.448 3624968 CBKinase1_001617 COc1ccc(OC)c(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A20 compound treatment 139267.0 -18000.0 -0.47 127857.0 -401.0 -0.01 154096.0 7747.01118304901 0.185773110300177 -0.1737 -0.3405 1156802 CBKinase1_001618 Cc1cc(C)n(n1)C(=O)CCC(=O)Nc2cc(C)ccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A21 compound treatment 172026.0 14800.0 0.35 136477.0 8220.0 0.23 147912.0 1563.01118304901 0.0382363500646935 0.3592 0.8484 3624969 CBKinase1_001619 Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A22 compound treatment 165670.0 8410.0 0.2 141707.0 13400.0 0.37 141066.0 -5282.98881695099 -0.132193762350569 0.2564 0.5769 3624970 CBKinase1_001620 COc1ccc(Cl)cc1N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A23 compound treatment 178914.0 21700.0 0.51 134888.0 6630.0 0.19 153473.0 7124.01118304901 0.171174020010607 0.4998 0.8817 3624971 CBKinase1_001621 [O-][N+](=O)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 A24 compound treatment 249093.0 91800.0 1.79 140923.0 12700.0 0.35 174243.0 27894.011183049 0.628575018679305 1.6007 0.8285 3211926 CBKinase1_001622 OC(=O)c1ccccc1NC(=O)CCSc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B01 compound treatment 151893.0 -5370.0 -0.14 115667.0 -12600.0 -0.38 138449.0 -7899.98881695099 -0.199422861196423 -0.4152 -0.916 1560009 CBKinase1_001623 COC(=O)c1ccccc1NC(=O)COc2cc(C)ccc2C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B02 compound treatment 153075.0 -4190.0 -0.11 116587.0 -11700.0 -0.35 129613.0 -16735.988816951 -0.435476036670071 -0.517 -0.9051 3624972 CBKinase1_001624 COc1ccc(Cl)cc1NC(=O)COc2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B03 compound treatment 150658.0 -6600.0 -0.17 135959.0 7700.0 0.22 133674.0 -12674.988816951 -0.325204260858231 -0.1594 -0.3743 1148448 CBKinase1_001625 Cc1ccccc1C(=O)Nc2cccc(NC(=O)COc3ccc(Cl)cc3C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B04 compound treatment 141512.0 -15700.0 -0.41 124045.0 -4210.0 -0.12 129569.0 -16779.988816951 -0.436687945532129 -0.5621 -0.9162 1203624 CBKinase1_001626 CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(OC)cc3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B05 compound treatment 147145.0 -10100.0 -0.26 127388.0 -870.0 -0.03 148133.0 1784.01118304901 0.0436112948443909 -0.1398 -0.527 1173206 CBKinase1_001627 Cc1cc(C)c2oc(nc2c1)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B06 compound treatment 157090.0 -171.0 0.0 137626.0 9370.0 0.26 159815.0 13466.011183049 0.317129509013675 0.3323 0.8069 3624973 CBKinase1_001628 COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B07 compound treatment 141625.0 -15600.0 -0.41 119570.0 -8690.0 -0.26 126548.0 -19800.988816951 -0.520798252574359 -0.6876 -0.9658 1925269 CBKinase1_001629 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B08 compound treatment 153862.0 -3400.0 -0.09 125439.0 -2820.0 -0.08 134180.0 -12168.988816951 -0.311680077028713 -0.2771 -0.8307 1397847 CBKinase1_001630 Ic1ccc(cc1)S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B09 compound treatment 157375.0 114.0 0.0 132725.0 4470.0 0.13 146682.0 333.011183049006 0.00817935977050954 0.08 0.6258 1927682 CBKinase1_001631 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B10 compound treatment 170854.0 13600.0 0.33 147379.0 19100.0 0.52 166546.0 20197.011183049 0.465839920553044 0.756 0.9831 3624974 CBKinase1_001632 FC(F)(F)c1ccccc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B11 compound treatment 163728.0 6470.0 0.16 131019.0 2760.0 0.08 146115.0 -233.988816950994 -0.00575788643542887 0.1338 0.7557 1321727 CBKinase1_001633 Fc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B12 compound treatment 166548.0 9290.0 0.23 136969.0 8710.0 0.24 161919.0 15570.011183049 0.364280903902893 0.4818 0.9765 1865043 CBKinase1_001634 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B13 mock treatment 145916.0 -11300.0 -0.29 120028.0 -8230.0 -0.25 133186.0 -13162.988816951 -0.338292034466764 -0.5069 -0.9919 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B14 mock treatment 146120.0 -11100.0 -0.29 119125.0 -9130.0 -0.27 123899.0 -22449.988816951 -0.596045296670341 -0.6687 -0.9333 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B15 compound treatment 144763.0 -12500.0 -0.32 121280.0 -6980.0 -0.21 138724.0 -7624.98881695099 -0.192302460921183 -0.4182 -0.9716 1630473 CBKinase1_001635 Cc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc3ccccc3)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B16 compound treatment 141037.0 -16200.0 -0.43 114036.0 -14200.0 -0.44 130747.0 -15601.988816951 -0.404369950273983 -0.7311 -0.9995 3624975 CBKinase1_001636 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc4CCCc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B17 compound treatment 150714.0 -6550.0 -0.17 126140.0 -2120.0 -0.06 139444.0 -6904.98881695099 -0.173722404164591 -0.2323 -0.9345 3624976 CBKinase1_001637 CC1(C)CC(=O)c2cc(C(=O)NCCCN3CCOCC3)c(=O)n(c4ccccc4)c2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B18 compound treatment 162972.0 5710.0 0.14 137641.0 9380.0 0.26 159243.0 12894.011183049 0.304203423269432 0.4084 0.9589 1870511 CBKinase1_001638 O=C(NCc1ccco1)c2c(NC(=O)c3cccs3)sc4CCCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B19 compound treatment 151859.0 -5400.0 -0.14 132370.0 4110.0 0.12 138228.0 -8120.98881695099 -0.205154669524105 -0.1297 -0.4745 3624977 CBKinase1_001639 CC(=O)Nc1cccc(NC(=O)CSc2ccccc2[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B20 compound treatment 147576.0 -9680.0 -0.25 128023.0 -235.0 -0.01 132161.0 -14187.988816951 -0.365925633567378 -0.3589 -0.8109 3624978 CBKinase1_001640 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B21 compound treatment 177646.0 20400.0 0.48 131312.0 3050.0 0.09 153725.0 7376.01118304901 0.177086265285477 0.4293 0.8288 3624979 CBKinase1_001641 Brc1ccccc1NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B22 compound treatment 168165.0 10900.0 0.26 150368.0 22100.0 0.59 152218.0 5869.01118304901 0.141587702163348 0.576 0.8676 3624980 CBKinase1_001642 COc1ccccc1c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B23 compound treatment 163768.0 6510.0 0.16 133593.0 5340.0 0.15 139293.0 -7055.98881695099 -0.177611587923918 0.077 0.2724 3624981 CBKinase1_001643 CC(C)OC(=O)CS(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 B24 compound treatment 174230.0 17000.0 0.4 137212.0 8950.0 0.25 166666.0 20317.011183049 0.468435649497746 0.648 0.9718 3624982 CBKinase1_001644 Ic1ccccc1C(=O)Nc2ccccc2C(=O)NCCOc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C01 compound treatment 172796.0 15500.0 0.37 120423.0 -7830.0 -0.23 142633.0 -3715.98881695099 -0.0924990608696936 0.0249 0.0557 3624983 CBKinase1_001645 [O-][N+](=O)c1ccccc1NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C02 compound treatment 156504.0 -757.0 -0.02 118811.0 -9450.0 -0.28 139231.0 -7117.98881695099 -0.179209616983361 -0.2785 -0.8275 1297555 CBKinase1_001646 CCC(=O)Nc1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C03 compound treatment 149588.0 -7670.0 -0.2 119319.0 -8940.0 -0.27 148306.0 1957.01118304901 0.0478134321578762 -0.2405 -0.7163 1144753 CBKinase1_001647 Clc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)S(=O)(=O)Nc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C04 compound treatment 179926.0 22700.0 0.53 115382.0 -12900.0 -0.39 159959.0 13610.011183049 0.320376350778028 0.2636 0.3599 3624984 CBKinase1_001648 Cc1ccc(cc1NC(=O)Cn2cnc3ccccc3c2=O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C05 compound treatment 142549.0 -14700.0 -0.38 101348.0 -26900.0 -0.87 113450.0 -32898.988816951 -0.90732358142523 -1.2474 -0.9495 1739363 CBKinase1_001649 COC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C06 compound treatment 141399.0 -15900.0 -0.42 129142.0 884.0 0.03 160259.0 13910.011183049 0.327131233385012 -0.0364 -0.0688 1406123 CBKinase1_001650 Clc1ccc(C(=O)Nc2sc3CCCCc3c2C(=O)NCC4CCCO4)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C07 compound treatment 184605.0 27300.0 0.63 132709.0 4450.0 0.13 158721.0 12372.011183049 0.292366767705957 0.6057 0.8582 3624985 CBKinase1_001651 [O-][N+](=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C08 compound treatment 172526.0 15300.0 0.36 131870.0 3610.0 0.1 156747.0 10398.011183049 0.24725245096633 0.4125 0.9129 1975046 CBKinase1_001652 FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2)N3C(=O)C4CCCCC4C3=O)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C09 compound treatment 171482.0 14200.0 0.34 134497.0 6240.0 0.18 149009.0 2660.01118304901 0.0648405748466622 0.3359 0.8641 1367660 CBKinase1_001653 Cc1nc2ccccc2n1CC(O)COc3ccc(cc3)C4CCC=C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C10 compound treatment 147199.0 -10100.0 -0.26 128661.0 403.0 0.01 132664.0 -13684.988816951 -0.35234049650639 -0.3462 -0.7914 1579913 CBKinase1_001654 CCOC(=O)Cc1cc(=O)nc(Nc2nc3ccccc3o2)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C11 mock treatment 164157.0 6900.0 0.17 130426.0 2170.0 0.06 158214.0 11865.011183049 0.280833078522384 0.2955 0.8862 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C12 mock treatment 172482.0 15200.0 0.36 138369.0 10100.0 0.28 163342.0 16993.011183049 0.395823457235163 0.6013 0.9908 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C13 compound treatment 162489.0 5230.0 0.13 119669.0 -8590.0 -0.26 142819.0 -3529.98881695099 -0.0878148284337846 -0.1253 -0.4164 1602625 CBKinase1_001655 COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c3ccc(OC)cc3OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C14 compound treatment 156103.0 -1160.0 -0.03 122586.0 -5670.0 -0.17 142684.0 -3664.98881695099 -0.0912140980669143 -0.1665 -0.8604 3624986 CBKinase1_001656 CC(Sc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccc(Cl)cc3Cl)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C15 mock treatment 146687.0 -10600.0 -0.27 119225.0 -9030.0 -0.27 144460.0 -1888.98881695099 -0.0467373103941825 -0.341 -0.8802 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C16 mock treatment 162398.0 5140.0 0.13 181330.0 53100.0 1.29 147601.0 1252.01118304901 0.0306593780150051 0.8334 0.6444 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C17 compound treatment 156057.0 -1200.0 -0.03 113900.0 -14400.0 -0.44 133383.0 -12965.988816951 -0.333003354080127 -0.464 -0.839 1152555 CBKinase1_001657 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c4cccc(Oc5ccccc5)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C18 compound treatment 141353.0 -15900.0 -0.42 130700.0 2440.0 0.07 160642.0 14293.011183049 0.335736612533376 -0.0064 -0.0119 1636512 CBKinase1_001658 CCOc1ccc(Br)cc1S(=O)(=O)n2nnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C19 compound treatment 158821.0 1560.0 0.04 118434.0 -9820.0 -0.3 148853.0 2504.01118304901 0.0610688648036537 -0.1133 -0.3718 3624987 CBKinase1_001659 COc1ccc(cc1Cl)n2nc3cc(C)c(NC(=S)NC(=O)COc4cccc(C)c4)cc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C20 compound treatment 176283.0 19000.0 0.45 130308.0 2050.0 0.06 158014.0 11665.011183049 0.276273185556022 0.4525 0.8538 3624988 CBKinase1_001660 COc1ccc(C)cc1NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C21 compound treatment 155196.0 -2060.0 -0.05 123620.0 -4640.0 -0.14 150728.0 4379.01118304901 0.106150270273489 -0.0477 -0.2638 3624989 CBKinase1_001661 Cc1ccccc1NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C22 compound treatment 175064.0 17800.0 0.42 203960.0 75700.0 1.72 213967.0 67618.011183049 1.36282253394287 2.0207 0.9056 1730540 CBKinase1_001662 C=CCc1cccc2cc(C(=O)NCCN3CCOCC3)c(=O)oc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C23 compound treatment 163807.0 6550.0 0.16 134605.0 6350.0 0.18 152204.0 5855.01118304901 0.141256311159334 0.2779 0.9952 1589938 CBKinase1_001663 Cc1cccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4s3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 C24 compound treatment 167588.0 10300.0 0.25 144230.0 16000.0 0.44 168234.0 21885.011183049 0.502179328167595 0.6867 0.9654 3624990 CBKinase1_001664 Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4cccc(C)c4)cc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D01 compound treatment 148312.0 -8950.0 -0.23 132673.0 4420.0 0.13 149279.0 2930.01118304901 0.0713595102944607 -0.0185 -0.0682 1928817 CBKinase1_001665 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Cl)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D02 compound treatment 176310.0 19000.0 0.45 139323.0 11100.0 0.31 131924.0 -14424.988816951 -0.372342991143475 0.2224 0.337 3624991 CBKinase1_001666 [O-][N+](=O)c1cccc(c1)c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D03 compound treatment 173732.0 16500.0 0.39 142957.0 14700.0 0.4 156328.0 9979.01118304901 0.23760404896729 0.5966 0.9767 1439628 CBKinase1_001667 Cc1cc(OCC(=O)Nc2ccc(O)c(c2)c3nc4ccccc4s3)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D04 compound treatment 143579.0 -13700.0 -0.36 141812.0 13600.0 0.37 137382.0 -8966.98881695099 -0.227175738379436 -0.1206 -0.2136 1366770 CBKinase1_001668 COc1ccc(cc1)c2csc3ncn(CC(=O)Nc4ccccc4)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D05 compound treatment 194229.0 37000.0 0.83 121413.0 -6840.0 -0.2 164703.0 18354.011183049 0.42573354476851 0.6067 0.636 1176261 CBKinase1_001669 COc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)N)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D06 compound treatment 175412.0 18200.0 0.43 132474.0 4220.0 0.12 147492.0 1143.01118304901 0.0280001407732147 0.3334 0.7467 3624992 CBKinase1_001670 CC(C)(C)c1ccc(OCc2nnc(Sc3ccc(cn3)[N+](=O)[O-])n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D07 compound treatment 167083.0 9820.0 0.24 133077.0 4820.0 0.14 148684.0 2335.01118304901 0.0569785276006531 0.2496 0.8895 1946914 CBKinase1_001671 Cc1ccc(cc1NC(=O)COc2ccc(cc2)[N+](=O)[O-])c3nc4cc(C)c(C)cc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D08 compound treatment 172380.0 15100.0 0.36 123859.0 -4400.0 -0.13 145833.0 -515.988816950994 -0.0127089743406268 0.1259 0.3283 3624993 CBKinase1_001672 COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(C)cc3)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D09 compound treatment 183342.0 26100.0 0.6 135707.0 7450.0 0.21 156314.0 9965.01118304901 0.237281226404549 0.6064 0.8904 1485655 CBKinase1_001673 Cc1ccc(cc1NC(=O)COc2ccc(Cl)c(C)c2)c3nc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D10 compound treatment 179185.0 21900.0 0.51 146781.0 18500.0 0.5 145618.0 -730.988816950994 -0.0180172238895555 0.5759 0.8017 3624994 CBKinase1_001674 COc1ccccc1NC(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D11 mock treatment 159436.0 2180.0 0.05 137214.0 8960.0 0.25 147843.0 1494.01118304901 0.036556612536774 0.1975 0.7599 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D12 mock treatment 161610.0 4350.0 0.11 139185.0 10900.0 0.3 161255.0 14906.011183049 0.349467053583254 0.4395 0.9236 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D13 compound treatment 164877.0 7620.0 0.19 136544.0 8290.0 0.23 150271.0 3922.01118304901 0.0952128091592055 0.2969 0.9485 1305890 CBKinase1_001675 Cc1cccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D14 compound treatment 150123.0 -7140.0 -0.18 121582.0 -6680.0 -0.2 142055.0 -4293.98881695099 -0.107092494891962 -0.2816 -0.9713 1870516 CBKinase1_001676 Cc1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D15 mock treatment 168042.0 10800.0 0.26 128387.0 129.0 0.0 147676.0 1327.01118304901 0.0324880295175772 0.1712 0.6526 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D16 mock treatment 148879.0 -8380.0 -0.21 126553.0 -1700.0 -0.05 133109.0 -13239.988816951 -0.340361136831726 -0.3491 -0.8612 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D17 compound treatment 165347.0 8090.0 0.2 129716.0 1460.0 0.04 163511.0 17162.011183049 0.39955114976375 0.3686 0.824 1595007 CBKinase1_001677 Nc1cc(=O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D18 compound treatment 157465.0 204.0 0.01 118579.0 -9680.0 -0.29 138835.0 -7513.98881695099 -0.189432151162293 -0.2747 -0.7902 3624995 CBKinase1_001678 CCOc1ccc(NC(=O)c2c(NC(=O)CN(C)C)sc3CCCc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D19 compound treatment 174288.0 17000.0 0.4 134271.0 6010.0 0.17 148494.0 2145.01118304901 0.0523745518813481 0.3619 0.8197 3624996 CBKinase1_001679 COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D20 compound treatment 155723.0 -1540.0 -0.04 129207.0 949.0 0.03 142914.0 -3434.98881695099 -0.0854245775514399 -0.0557 -0.5706 3624997 CBKinase1_001680 CC(C)Oc1ccccc1NC(=O)CSc2nnc(o2)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D21 compound treatment 173974.0 16700.0 0.4 133027.0 4770.0 0.14 156243.0 9894.01118304901 0.235643614484388 0.4436 0.9222 3624998 CBKinase1_001681 COc1cccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D22 compound treatment 174985.0 17700.0 0.42 146688.0 18400.0 0.5 147462.0 1113.01118304901 0.0272679083163259 0.5469 0.8367 3624999 CBKinase1_001682 Cc1ccc2ccc(C(Nc3ccccn3)c4ccccc4Cl)c(O)c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D23 compound treatment 173206.0 15900.0 0.38 141757.0 13500.0 0.37 155766.0 9417.01118304901 0.224622521697904 0.564 0.9767 3625000 CBKinase1_001683 COc1ccc(cc1)C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)c(O)c3)cc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 D24 compound treatment 175528.0 18300.0 0.43 145628.0 17400.0 0.47 160418.0 14069.011183049 0.330706196754797 0.7135 0.9896 3625001 CBKinase1_001684 Cc1sc2nc(SCC(=O)NCc3ccco3)n(C)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E01 mock treatment 124497.0 -32800.0 -0.91 119197.0 -9060.0 -0.27 124930.0 -21418.988816951 -0.56659010497863 -1.0088 -0.9132 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E02 mock treatment 118171.0 -39100.0 -1.11 117497.0 -10800.0 -0.33 127643.0 -18705.988816951 -0.490104523596196 -1.1105 -0.8853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E03 compound treatment 146215.0 -11000.0 -0.29 130044.0 1790.0 0.05 137990.0 -8358.98881695099 -0.211336973948623 -0.2569 -0.7163 1415345 CBKinase1_001685 Clc1ccc(cc1)n2c(SCC(=O)Nc3cccc(Cl)c3)nc4ccccc4c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E04 compound treatment 145626.0 -11600.0 -0.3 128661.0 403.0 0.01 141559.0 -4789.98881695099 -0.119660477459647 -0.2361 -0.7285 3625002 CBKinase1_001686 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccc(C)c(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E05 compound treatment 167449.0 10200.0 0.25 140352.0 12100.0 0.34 149629.0 3280.01118304901 0.0797930013728906 0.3823 0.9012 3625003 CBKinase1_001687 N#Cc1ccccc1CSc2ncn[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E06 compound treatment 158238.0 977.0 0.02 124856.0 -3400.0 -0.1 157292.0 10943.011183049 0.259764133039831 0.1063 0.3803 3625004 CBKinase1_001688 FC(F)(F)c1nc2ccccc2n1CC(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E07 compound treatment 168293.0 11000.0 0.27 135124.0 6870.0 0.19 165480.0 19131.011183049 0.44269742616296 0.5215 0.9449 1635829 CBKinase1_001689 OC(=O)c1cccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(F)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E08 compound treatment 146697.0 -10600.0 -0.27 126193.0 -2060.0 -0.06 147625.0 1276.01118304901 0.0312446439187967 -0.174 -0.6201 1733234 CBKinase1_001690 CCc1ccc(OCC(=O)Nc2ccccc2C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E09 mock treatment 165025.0 7760.0 0.19 134327.0 6070.0 0.17 151681.0 5332.01118304901 0.128855109339036 0.2831 0.9881 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E10 mock treatment 157682.0 421.0 0.01 129988.0 1730.0 0.05 139900.0 -6448.98881695099 -0.162001540637071 -0.0587 -0.3454 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E11 compound treatment 167168.0 9910.0 0.24 130610.0 2350.0 0.07 143916.0 -2432.98881695099 -0.0603052775217195 0.1428 0.5567 1667112 CBKinase1_001691 CCOc1ccc(cc1)n2c(SCc3nc4ccccc4[nH]3)nc5sc6CCCCc6c5c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E12 compound treatment 203951.0 46700.0 1.02 131105.0 2850.0 0.08 150436.0 4087.01118304901 0.0991655088357642 0.6934 0.6744 1479340 CBKinase1_001692 Cc1ccc(cc1NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c3nc4ncccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E13 compound treatment 125375.0 -31900.0 -0.88 117669.0 -10600.0 -0.32 132652.0 -13696.988816951 -0.352664045402799 -0.8973 -0.8956 1284691 CBKinase1_001693 CC1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E14 compound treatment 117411.0 -39800.0 -1.13 115739.0 -12500.0 -0.38 124932.0 -21416.988816951 -0.566533176196388 -1.2011 -0.9082 1726901 CBKinase1_001694 Brc1cncc(c1)C(=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E15 compound treatment 138128.0 -19100.0 -0.51 128961.0 703.0 0.02 134537.0 -11811.988816951 -0.302166556653586 -0.4554 -0.7712 3625005 CBKinase1_001695 COc1ccccc1N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E16 compound treatment 143310.0 -14000.0 -0.36 134465.0 6210.0 0.18 148719.0 2370.01118304901 0.0578260079273223 -0.0748 -0.1834 1588243 CBKinase1_001696 COc1ccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E17 mock treatment 149923.0 -7340.0 -0.19 117114.0 -11100.0 -0.34 140052.0 -6296.98881695099 -0.158102563467262 -0.3943 -0.9452 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E18 mock treatment 158289.0 1030.0 0.03 125491.0 -2770.0 -0.08 164289.0 17940.011183049 0.416661761734143 0.2085 0.4902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E19 compound treatment 160530.0 3270.0 0.08 127238.0 -1020.0 -0.03 156580.0 10231.011183049 0.243409969438647 0.17 0.6585 3625006 CBKinase1_001697 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(NC(=O)C)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E20 compound treatment 147520.0 -9740.0 -0.25 130182.0 1920.0 0.06 144901.0 -1447.98881695099 -0.0357740100006208 -0.1332 -0.5144 3625007 CBKinase1_001698 CN1CCN(CC1)C(=O)CN(c2c(C)cccc2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E21 compound treatment 166942.0 9680.0 0.23 134251.0 5990.0 0.17 150913.0 4564.01118304901 0.110568737956965 0.2975 0.9592 3625008 CBKinase1_001699 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E22 compound treatment 168354.0 11100.0 0.27 144023.0 15800.0 0.43 147456.0 1107.01118304901 0.0271214446038675 0.4197 0.8245 3625009 CBKinase1_001700 Cc1ccc(Cl)cc1NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E23 compound treatment 166117.0 8860.0 0.22 135144.0 6890.0 0.19 145566.0 -782.988816950994 -0.0193022070945958 0.2255 0.7754 1666952 CBKinase1_001701 Cc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4cc(Cl)ccc4o3)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 E24 compound treatment 166739.0 9480.0 0.23 130790.0 2530.0 0.07 156594.0 10245.011183049 0.243732249400524 0.3154 0.9202 3625010 CBKinase1_001702 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c2cccc(Br)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F01 mock treatment 160897.0 3640.0 0.09 111232.0 -17000.0 -0.53 319021.0 172672.011183049 2.72779809666834 1.3219 0.4755 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F02 mock treatment 152868.0 -4390.0 -0.11 114718.0 -13500.0 -0.41 131569.0 -14779.988816951 -0.381975228958849 -0.5237 -0.9121 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F03 compound treatment 162136.0 4880.0 0.12 123746.0 -4510.0 -0.13 135373.0 -10975.988816951 -0.279979279470617 -0.1694 -0.5095 1346156 CBKinase1_001703 COc1ccc(OC)c(NC(=O)CN(c2ccccc2Br)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F04 compound treatment 140844.0 -16400.0 -0.43 124670.0 -3590.0 -0.11 130031.0 -16317.988816951 -0.423981470885338 -0.5546 -0.9036 3625011 CBKinase1_001704 COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(OCc4cnn(c4)c5ccccc5)c(C)c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F05 compound treatment 151164.0 -6100.0 -0.15 131433.0 3180.0 0.09 134462.0 -11886.988816951 -0.304163261829384 -0.2125 -0.6014 1185235 CBKinase1_001705 Ic1ccc(OCC(=O)Nc2cccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F06 compound treatment 171897.0 14600.0 0.35 143194.0 14900.0 0.41 148951.0 2602.01118304901 0.0634387188450615 0.4755 0.8758 1197230 CBKinase1_001706 COC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c4ccc(F)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F07 compound treatment 150261.0 -7000.0 -0.18 129489.0 1230.0 0.04 143666.0 -2682.98881695099 -0.0665569543953136 -0.1209 -0.6241 1152523 CBKinase1_001707 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F08 compound treatment 141330.0 -15900.0 -0.42 128899.0 641.0 0.02 138775.0 -7573.98881695099 -0.190983402957975 -0.3407 -0.7412 3625012 CBKinase1_001708 CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F09 mock treatment 172941.0 15700.0 0.37 130762.0 2500.0 0.07 151176.0 4827.01118304901 0.116841058066789 0.3246 0.816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F10 mock treatment 151293.0 -5970.0 -0.15 134266.0 6010.0 0.17 150116.0 3767.01118304901 0.0914958235724544 0.0638 0.2593 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F11 compound treatment 159743.0 2480.0 0.06 127523.0 -735.0 -0.02 141503.0 -4845.98881695099 -0.121082058800349 -0.0468 -0.3403 1946991 CBKinase1_001709 Cc1cc2nc(oc2cc1C)c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F12 compound treatment 170270.0 13000.0 0.31 133527.0 5270.0 0.15 160715.0 14366.011183049 0.337374472374379 0.4616 0.9547 1411625 CBKinase1_001710 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4C)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F13 compound treatment 155522.0 -1740.0 -0.04 115039.0 -13200.0 -0.4 1691620.0 1545271.01118305 6.61904169742959 3.5633 0.5373 3625013 CBKinase1_001711 Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c3ccc(Cl)cc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F14 compound treatment 145528.0 -11700.0 -0.3 119960.0 -8300.0 -0.25 130267.0 -16081.988816951 -0.417506518761257 -0.5598 -0.9771 3625014 CBKinase1_001712 CCc1cccc(C)c1NC(=O)CSc2nnc(c3ccc(Cl)cc3Cl)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F15 compound treatment 153952.0 -3310.0 -0.08 125454.0 -2800.0 -0.08 144582.0 -1766.98881695099 -0.0437011852236293 -0.1208 -0.9668 3625015 CBKinase1_001713 Cc1cc(=O)nc(SCc2nc3ccc(cc3[nH]2)[N+](=O)[O-])[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F16 compound treatment 140703.0 -16600.0 -0.44 118364.0 -9890.0 -0.3 135892.0 -10456.988816951 -0.266268812801155 -0.5771 -0.9767 3625016 CBKinase1_001714 Cc1cc(Br)ccc1OCC(=O)Nc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F17 mock treatment 161213.0 3950.0 0.1 118553.0 -9700.0 -0.29 136361.0 -9987.98881695099 -0.253920895622818 -0.2591 -0.649 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F18 mock treatment 163316.0 6060.0 0.15 127085.0 -1170.0 -0.03 120112.0 -26236.988816951 -0.706129217499472 -0.3418 -0.4732 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F19 compound treatment 152499.0 -4760.0 -0.12 125488.0 -2770.0 -0.08 139874.0 -6474.98881695099 -0.162668869829277 -0.2104 -0.9645 3625017 CBKinase1_001715 COc1ccc(N(CC(=O)N2CCN(CC2)c3ccccc3F)S(=O)(=O)C)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F20 compound treatment 157962.0 701.0 0.02 126129.0 -2130.0 -0.06 150010.0 3661.01118304901 0.0889517381473414 0.0255 0.2316 3625018 CBKinase1_001716 CCc1cccc(C)c1NC(=O)CSc2nnc(c3ccc(C)cc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F21 compound treatment 166855.0 9590.0 0.23 128831.0 573.0 0.02 153656.0 7307.01118304901 0.175468382383262 0.2451 0.8402 3625019 CBKinase1_001717 COc1cccc(c1)c2cc(C#N)c(NC(=O)c3cccc(c3)[N+](=O)[O-])o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F22 compound treatment 163445.0 6180.0 0.15 137078.0 8820.0 0.25 148700.0 2351.01118304901 0.0573659711137193 0.2636 0.8905 1736675 CBKinase1_001718 COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3(CC4CC5CC(C4)C3)C5)cc2)ncn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F23 compound treatment 165357.0 8100.0 0.2 138049.0 9790.0 0.27 150392.0 4043.01118304901 0.0981118677582109 0.3287 0.9349 3625020 CBKinase1_001719 COc1ccc(CC(=O)Nc2ccc(O)cc2C(=O)O)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 F24 compound treatment 163198.0 5940.0 0.15 135729.0 7470.0 0.21 152600.0 6251.01118304901 0.150618461648924 0.2927 0.9849 3625021 CBKinase1_001720 COc1ccc(cc1O)C(Nc2cc(C)ccn2)c3ccc4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G01 compound treatment 159759.0 2500.0 0.06 117557.0 -10700.0 -0.32 148918.0 2569.01118304901 0.0626408753009874 -0.1149 -0.3428 1667602 CBKinase1_001721 COc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)COc4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G02 compound treatment 155177.0 -2080.0 -0.05 121342.0 -6920.0 -0.21 149324.0 2975.01118304901 0.0724448891631568 -0.1073 -0.4779 3625022 CBKinase1_001722 CC(=O)c1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G03 mock treatment 176968.0 19700.0 0.46 120737.0 -7520.0 -0.22 145587.0 -761.988816950994 -0.0187832186581263 0.1272 0.2467 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G04 mock treatment 163550.0 6290.0 0.15 96746.0 -31500.0 -1.04 156203.0 9854.01118304901 0.234720692115471 -0.3747 -0.3486 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G05 compound treatment 155975.0 -1290.0 -0.03 124567.0 -3690.0 -0.11 131001.0 -15347.988816951 -0.397436260373182 -0.3108 -0.752 3625023 CBKinase1_001723 CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccc(C)o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G06 compound treatment 138466.0 -18800.0 -0.5 132635.0 4380.0 0.13 165419.0 19070.011183049 0.441368563910556 0.0398 0.0588 1467768 CBKinase1_001724 Cc1ccc2nc(SCc3nc4ccccc4n3C)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G07 compound treatment 161789.0 4530.0 0.11 129953.0 1700.0 0.05 156903.0 10554.011183049 0.250838174514551 0.2374 0.8515 3625024 CBKinase1_001725 O=C(NCCCN1CCOCC1)c2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G08 compound treatment 168652.0 11400.0 0.27 122961.0 -5300.0 -0.16 151431.0 5082.01118304901 0.122912441974976 0.1389 0.4095 3625025 CBKinase1_001726 CCc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G09 compound treatment 146757.0 -10500.0 -0.27 136500.0 8240.0 0.23 154966.0 8617.01118304901 0.206063494961472 0.0967 0.2348 1436221 CBKinase1_001727 OC1=C(C(N(CCCn2ccnc2)C1=O)c3ccc(Cl)cc3)C(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G10 compound treatment 168719.0 11500.0 0.28 142774.0 14500.0 0.4 159572.0 13223.011183049 0.311643832643407 0.5701 0.9878 3625026 CBKinase1_001728 O=C(Cn1c(nc2ccccc12)c3cncs3)NCc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G11 compound treatment 152602.0 -4660.0 -0.12 129657.0 1400.0 0.04 150235.0 3886.01118304901 0.0943498414695714 0.0097 0.0623 1629784 CBKinase1_001729 OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Cl)cc3)C(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G12 compound treatment 126712.0 -30500.0 -0.84 153190.0 24900.0 0.66 169352.0 23003.011183049 0.526043417087421 0.2006 0.1682 1661309 CBKinase1_001730 O=C(CSc1nc2cccnc2[nH]1)NCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G13 compound treatment 170689.0 13400.0 0.32 123751.0 -4510.0 -0.13 146290.0 -58.9888169509941 -0.00145073563024949 0.1081 0.3105 1271125 CBKinase1_001731 CC(=C)Cn1c(SCc2nc3ccccc3[nH]2)nc4sc5CCCCc5c4c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G14 compound treatment 156120.0 -1140.0 -0.03 115643.0 -12600.0 -0.38 141317.0 -5031.98881695099 -0.125807558084723 -0.311 -0.7672 3625027 CBKinase1_001732 Cc1sc2nc(SCC(=O)c3ccc(C)cc3)nc(O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G15 compound treatment 157333.0 72.4 0.0 132936.0 4680.0 0.13 148996.0 2647.01118304901 0.0645264116695052 0.1153 0.7781 3625028 CBKinase1_001733 FC(F)(F)c1cccc(NC(=O)CSc2nnc(c3ccccc3)c(n2)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G16 compound treatment 144215.0 -13000.0 -0.34 115795.0 -12500.0 -0.38 143575.0 -2773.98881695099 -0.0688351360453806 -0.4545 -0.8852 3625029 CBKinase1_001734 Fc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G17 compound treatment 152617.0 -4640.0 -0.12 119616.0 -8640.0 -0.26 140146.0 -6202.98881695099 -0.155693345060202 -0.3074 -0.9475 3625030 CBKinase1_001735 COC(=O)c1ccc(C)c(NC(=O)COc2ccccc2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G18 compound treatment 151403.0 -5860.0 -0.15 139782.0 11500.0 0.32 171681.0 25332.011183049 0.575242251849505 0.4314 0.6389 3625031 CBKinase1_001736 COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)C)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G19 mock treatment 167910.0 10600.0 0.26 117581.0 -10700.0 -0.32 146793.0 444.011183049006 0.0109017573113726 -0.0315 -0.0764 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G20 mock treatment 172328.0 15100.0 0.36 128829.0 571.0 0.02 155721.0 9372.01118304901 0.223581075445604 0.3461 0.8172 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G21 compound treatment 161141.0 3880.0 0.1 131255.0 3000.0 0.09 157307.0 10958.011183049 0.260107883284043 0.2551 0.879 1353403 CBKinase1_001737 CCC(=O)Nc1cccc(NC(=O)COc2ccc3ccccc3c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G22 compound treatment 183230.0 26000.0 0.6 141276.0 13000.0 0.36 163461.0 17112.011183049 0.398448687082022 0.7847 0.974 3625032 CBKinase1_001738 Cc1ccccc1OCC(=O)Nc2cccc(c3nc4cc(C)c(C)cc4o3)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G23 compound treatment 149269.0 -7990.0 -0.2 128321.0 63.3 0.0 149879.0 3530.01118304901 0.0858052201287067 -0.0674 -0.304 3625033 CBKinase1_001739 COc1ccccc1N(CC(=O)N2CCCCC2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 G24 compound treatment 128619.0 -28600.0 -0.78 150104.0 21800.0 0.59 171963.0 25614.011183049 0.581152710154179 0.2219 0.195 3625034 CBKinase1_001740 CS(=O)(=O)N(CC(=O)Nc1ccc(cc1)C(=O)N)c2cc(Cl)cc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H01 compound treatment 148312.0 -8950.0 -0.23 132073.0 3820.0 0.11 136604.0 -9744.98881695099 -0.247538647871433 -0.2124 -0.5986 1493798 CBKinase1_001741 CCc1ccc2oc(nc2c1)c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H02 compound treatment 171618.0 14400.0 0.34 140871.0 12600.0 0.35 146209.0 -139.988816950994 -0.00344371619328256 0.398 0.8124 1552879 CBKinase1_001742 Cc1ccc(cc1)S(=O)(=O)NC(C)(C)C(=O)Oc2cc(C)c3c(c2)oc(=O)c4ccccc43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H03 mock treatment 164049.0 6790.0 0.17 131115.0 2860.0 0.08 149382.0 3033.01118304901 0.0738433545545638 0.1858 0.9324 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H04 mock treatment 144835.0 -12400.0 -0.32 125270.0 -2990.0 -0.09 137653.0 -8695.98881695099 -0.220107963932407 -0.3637 -0.9095 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H05 compound treatment 174376.0 17100.0 0.41 135338.0 7080.0 0.2 146427.0 78.0111830490059 0.00191769845064087 0.351 0.7757 1547858 CBKinase1_001743 COc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H06 compound treatment 156230.0 -1030.0 -0.03 127900.0 -358.0 -0.01 150407.0 4058.01118304901 0.0984710972412033 0.036 0.3515 1217434 CBKinase1_001744 Cc1ccc(OCC(=O)Nc2nc(C)cc(C)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H07 compound treatment 175866.0 18600.0 0.44 133563.0 5310.0 0.15 150139.0 3790.01118304901 0.0920476117651037 0.3939 0.8319 3625035 CBKinase1_001745 [O-][N+](=O)c1ccc2oc(=O)c(cc2c1)C(=O)NCCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H08 compound treatment 170696.0 13400.0 0.32 130514.0 2260.0 0.06 135852.0 -10496.988816951 -0.267323768983522 0.069 0.163 1236571 CBKinase1_001746 CC(C)c1ccc(C)cc1OCC(=O)Nc2ccccc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H09 compound treatment 163976.0 6720.0 0.16 138927.0 10700.0 0.3 151107.0 4758.01118304901 0.115196497409243 0.3332 0.9281 1449958 CBKinase1_001747 Oc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H10 compound treatment 180023.0 22800.0 0.53 145586.0 17300.0 0.47 155533.0 9184.01118304901 0.219226928503758 0.7059 0.9491 3625036 CBKinase1_001748 COc1ccc(C)cc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H11 compound treatment 159186.0 1930.0 0.05 146825.0 18600.0 0.5 151731.0 5382.01118304901 0.130042496059951 0.3936 0.7531 1474117 CBKinase1_001749 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccnc4)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H12 compound treatment 154728.0 -2530.0 -0.06 144504.0 16200.0 0.44 153895.0 7546.01118304901 0.181069313393327 0.3245 0.67 1579378 CBKinase1_001750 Cc1cc(C)c(cc1C)S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H13 compound treatment 148504.0 -8760.0 -0.22 135816.0 7560.0 0.21 129840.0 -16508.988816951 -0.429229607750584 -0.2542 -0.4803 3625037 CBKinase1_001751 [O-][N+](=O)c1ccc2nc(CSc3ncnc4ccccc34)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H14 compound treatment 149910.0 -7350.0 -0.19 119092.0 -9170.0 -0.28 147594.0 1245.01118304901 0.030488658183034 -0.2497 -0.7462 1870589 CBKinase1_001752 Clc1ccc(C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H15 compound treatment 164289.0 7030.0 0.17 130734.0 2480.0 0.07 155372.0 9023.01118304901 0.215493980611373 0.2646 0.93 1238501 CBKinase1_001753 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3CN(C(=O)C3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H16 compound treatment 165189.0 7930.0 0.19 123363.0 -4890.0 -0.14 131465.0 -14883.988816951 -0.38480156274969 -0.1942 -0.4276 3625038 CBKinase1_001754 CCOc1cccc(c1)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H17 compound treatment 183668.0 26400.0 0.61 145192.0 16900.0 0.46 152411.0 6062.01118304901 0.14615312987193 0.7033 0.9028 3625039 CBKinase1_001755 CCCCn1cc(SCC(=O)O)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H18 compound treatment 165305.0 8040.0 0.2 127696.0 -562.0 -0.02 141861.0 -4487.98881695099 -0.112003246594128 0.039 0.1723 3625040 CBKinase1_001756 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(C)c3C)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H19 mock treatment 182959.0 25700.0 0.59 124960.0 -3300.0 -0.1 153818.0 7469.01118304901 0.179265762441748 0.3908 0.6218 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H20 mock treatment 165991.0 8730.0 0.21 123280.0 -4980.0 -0.15 139650.0 -6698.98881695099 -0.168423000920217 -0.0598 -0.1939 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H21 compound treatment 182864.0 25600.0 0.59 148496.0 20200.0 0.55 144884.0 -1464.98881695099 -0.0361960406117803 0.6365 0.7891 3625041 CBKinase1_001757 COc1ccc(cc1)c2cc(=O)[nH]c(SCC(=O)Nc3ccc(Br)cc3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H22 compound treatment 173884.0 16600.0 0.39 141244.0 13000.0 0.36 137576.0 -8772.98881695099 -0.222114830167075 0.3072 0.5312 3625042 CBKinase1_001758 Cc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H23 compound treatment 172828.0 15600.0 0.37 145070.0 16800.0 0.46 156921.0 10572.011183049 0.251251684580474 0.6242 0.9732 1255251 CBKinase1_001759 CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 H24 compound treatment 171758.0 14500.0 0.35 146163.0 17900.0 0.49 165258.0 18909.011183049 0.437858851559624 0.734 0.9907 1870461 CBKinase1_001760 COc1ccc(cc1OC)C(=O)Nc2sc3CCCCc3c2C(=O)NC4CCS(=O)(=O)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I01 compound treatment 124330.0 -32900.0 -0.91 112981.0 -15300.0 -0.47 129620.0 -16728.988816951 -0.435283267365042 -1.0504 -0.9412 3625043 CBKinase1_001761 Cc1sc2ncnc(SCC(=O)c3ccc(Cl)cc3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I02 compound treatment 131171.0 -26100.0 -0.71 120836.0 -7420.0 -0.22 131406.0 -14942.988816951 -0.386405870943225 -0.7594 -0.9085 1447604 CBKinase1_001762 CCC(=O)Nc1cccc(NC(=O)COc2c(C)cc(C)cc2Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I03 compound treatment 141701.0 -15600.0 -0.41 133455.0 5200.0 0.15 144611.0 -1737.98881695099 -0.0429798430812867 -0.1747 -0.4009 3625044 CBKinase1_001763 O=C(Nc1sc2CCCCc2c1C#N)c3cc(cs3)S(=O)(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I04 compound treatment 150437.0 -6820.0 -0.17 135689.0 7430.0 0.21 144545.0 -1803.98881695099 -0.0446217188576766 -0.005 -0.0179 1299578 CBKinase1_001764 COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I05 mock treatment 137632.0 -19600.0 -0.52 116382.0 -11900.0 -0.36 133690.0 -12658.988816951 -0.32477589772862 -0.6965 -0.9783 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I06 mock treatment 160459.0 3200.0 0.08 125307.0 -2950.0 -0.09 172997.0 26648.011183049 0.602739180807074 0.3436 0.5596 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I07 compound treatment 158485.0 1220.0 0.03 136777.0 8520.0 0.24 158991.0 12642.011183049 0.298494010807877 0.3283 0.8549 1217388 CBKinase1_001765 CN(C)CCCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccc(Cl)c(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I08 compound treatment 152879.0 -4380.0 -0.11 133997.0 5740.0 0.16 147464.0 1115.01118304901 0.0273167282780549 0.046 0.231 3625045 CBKinase1_001766 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c4ccc(Cl)c(Cl)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I09 compound treatment 166470.0 9210.0 0.22 138386.0 10100.0 0.28 150286.0 3937.01118304901 0.0955723197444471 0.3477 0.9317 1974790 CBKinase1_001767 COc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)N(C)c3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I10 compound treatment 170014.0 12800.0 0.31 148671.0 20400.0 0.55 149402.0 3053.01118304901 0.0743254620048165 0.5376 0.8474 1651040 CBKinase1_001768 O=S(=O)(NC1C(Sc2ncccn2)c3cccc4cccc1c34)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I11 compound treatment 155498.0 -1760.0 -0.04 130381.0 2120.0 0.06 144852.0 -1496.98881695099 -0.0369905795528768 -0.0116 -0.1378 2067895 CBKinase1_001769 Cc1sc2nc(SCc3cc(O)[nH]n3)nc(N)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I12 compound treatment 156406.0 -855.0 -0.02 133207.0 4950.0 0.14 151175.0 4826.01118304901 0.116817229077165 0.1365 0.7405 3625046 CBKinase1_001770 CCOC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])scc1c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I13 compound treatment 133930.0 -23300.0 -0.63 112338.0 -15900.0 -0.49 132065.0 -14283.988816951 -0.368523800398659 -0.8583 -0.9781 1200805 CBKinase1_001771 COc1ccccc1NC(=S)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I14 compound treatment 135351.0 -21900.0 -0.59 134579.0 6320.0 0.18 126265.0 -20083.988816951 -0.528769690628418 -0.54 -0.6673 2067817 CBKinase1_001772 Cc1ccc(cc1)S(=O)(=O)NCCSc2nncn2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I15 compound treatment 377386.0 220000.0 3.31 182470.0 54200.0 1.31 362434.0 216085.011183049 3.13624242337541 4.4782 0.9439 3625047 CBKinase1_001773 COc1ccc(cc1)S(=O)(=O)N(C)CCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I16 compound treatment 148914.0 -8350.0 -0.21 134054.0 5800.0 0.16 147392.0 1043.01118304901 0.0255588077047946 -0.0135 -0.0499 3625048 CBKinase1_001774 COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I17 compound treatment 131361.0 -25900.0 -0.7 109848.0 -18400.0 -0.57 131712.0 -14636.988816951 -0.378092348583407 -0.9548 -0.9721 3625049 CBKinase1_001775 CC(O)c1nc2ccccc2n1CCCOc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I18 compound treatment 153135.0 -4130.0 -0.1 125106.0 -3150.0 -0.09 149716.0 3367.01118304901 0.0818863583121496 -0.0663 -0.4103 3625050 CBKinase1_001776 COc1cccc(c1)N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I19 compound treatment 152630.0 -4630.0 -0.12 126484.0 -1770.0 -0.05 151236.0 4887.01118304901 0.11827051645612 -0.0293 -0.1679 3625051 CBKinase1_001777 CS(=O)(=O)N(CC(=O)NC1CC1)c2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I20 compound treatment 145471.0 -11800.0 -0.31 130083.0 1830.0 0.05 141852.0 -4496.98881695099 -0.112231219211022 -0.2105 -0.6394 3625052 CBKinase1_001778 Cc1c(Cl)cccc1NC(=O)CN(c2ccccc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I21 mock treatment 159383.0 2120.0 0.05 133610.0 5350.0 0.15 150311.0 3962.01118304901 0.0961714265757033 0.1738 0.9263 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I22 mock treatment 145318.0 -11900.0 -0.31 134085.0 5830.0 0.17 148310.0 1961.01118304901 0.0479105354019806 -0.0553 -0.1562 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I23 compound treatment 153358.0 -3900.0 -0.1 135026.0 6770.0 0.19 153805.0 7456.01118304901 0.178961179349897 0.1571 0.5608 3625053 CBKinase1_001779 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4s3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 I24 compound treatment 157206.0 -54.6 0.0 136550.0 8290.0 0.23 159306.0 12957.011183049 0.305629368849156 0.3105 0.8072 3625054 CBKinase1_001780 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J01 compound treatment 160014.0 2750.0 0.07 125097.0 -3160.0 -0.09 142144.0 -4204.98881695099 -0.104841748446484 -0.0748 -0.4804 1946624 CBKinase1_001781 Cc1cccc(c1)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J02 compound treatment 140533.0 -16700.0 -0.44 118532.0 -9730.0 -0.29 124498.0 -21850.988816951 -0.578905763008124 -0.7573 -0.9661 3625055 CBKinase1_001782 FC(F)(F)c1ccccc1NC(=O)CSc2nc3CCCc3cc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J03 compound treatment 159669.0 2410.0 0.06 114280.0 -14000.0 -0.43 141029.0 -5319.98881695099 -0.133136062017776 -0.2896 -0.6403 1927181 CBKinase1_001783 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4cc(Br)ccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J04 compound treatment 166557.0 9300.0 0.23 130850.0 2590.0 0.07 157918.0 11569.011183049 0.274082399021928 0.3315 0.914 3625056 CBKinase1_001784 Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc3c4ccccc4c(=O)oc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J05 mock treatment 157582.0 321.0 0.01 123908.0 -4350.0 -0.13 132445.0 -13903.988816951 -0.358249489696543 -0.2763 -0.7259 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J06 mock treatment 165330.0 8070.0 0.2 124540.0 -3720.0 -0.11 155834.0 9485.01118304901 0.226195699129875 0.1808 0.567 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J07 compound treatment 147654.0 -9610.0 -0.25 115261.0 -13000.0 -0.4 133165.0 -13183.988816951 -0.33885622615648 -0.5671 -0.9827 1311725 CBKinase1_001785 Cc1cc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccncc4)cc(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J08 compound treatment 166437.0 9180.0 0.22 132363.0 4110.0 0.12 155178.0 8829.01118304901 0.210990822471907 0.3181 0.9686 3625058 CBKinase1_001786 Cc1sc2ncnc(SCC(=O)Nc3ccc(C)cc3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J09 compound treatment 164719.0 7460.0 0.18 122745.0 -5510.0 -0.16 152670.0 6321.01118304901 0.15227091528477 0.0986 0.3423 1931537 CBKinase1_001787 Cc1cccc(c1)c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J10 compound treatment 205026.0 47800.0 1.04 158058.0 29800.0 0.78 219070.0 72721.011183049 1.44614102290102 1.8852 0.9696 1594051 CBKinase1_001788 Cc1cccnc1NCC(O)COc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J11 compound treatment 159146.0 1890.0 0.05 127723.0 -535.0 -0.02 147127.0 778.011183049006 0.0190815529766305 0.029 0.5494 1434771 CBKinase1_001789 CC(C)c1ccc(C)cc1OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J12 compound treatment 168415.0 11200.0 0.27 133286.0 5030.0 0.14 154506.0 8157.01118304901 0.195349250961034 0.3508 0.969 3625059 CBKinase1_001790 Cc1cc(OCC(=O)Nc2ccccc2C(=O)N)cc(C)c1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J13 compound treatment 155314.0 -1950.0 -0.05 118601.0 -9660.0 -0.29 138984.0 -7364.98881695099 -0.18558259051951 -0.3032 -0.8703 1486128 CBKinase1_001791 Cc1ccc(cc1NC(=O)COc2ccc(Cl)c(C)c2)c3nc4ncccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J14 compound treatment 143499.0 -13800.0 -0.36 110438.0 -17800.0 -0.55 125959.0 -20389.988816951 -0.537406991248884 -0.8372 -0.9836 3625060 CBKinase1_001792 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc4CCCc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J15 compound treatment 160122.0 2860.0 0.07 117410.0 -10800.0 -0.33 147703.0 1354.01118304901 0.0331461249149427 -0.1295 -0.3838 3625061 CBKinase1_001793 [O-][N+](=O)c1ccccc1S(=O)CC(=O)Nc2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J16 compound treatment 162243.0 4980.0 0.12 117554.0 -10700.0 -0.32 142470.0 -3878.98881695099 -0.0966088270165793 -0.172 -0.4787 3625062 CBKinase1_001794 CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc3CCCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J17 compound treatment 173457.0 16200.0 0.38 123634.0 -4620.0 -0.14 134865.0 -11483.988816951 -0.293446354200631 -0.026 -0.0517 3625063 CBKinase1_001795 Cc1ccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J18 compound treatment 150061.0 -7200.0 -0.18 129534.0 1280.0 0.04 158083.0 11734.011183049 0.277846996529384 0.0757 0.2259 3625064 CBKinase1_001796 COc1cc2c(cc1NC(=O)COc3ccc(Br)cc3C)oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J19 compound treatment 152055.0 -5210.0 -0.13 121226.0 -7030.0 -0.21 139303.0 -7045.98881695099 -0.177353903794579 -0.2996 -0.9835 1882036 CBKinase1_001797 Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J20 compound treatment 150578.0 -6680.0 -0.17 111891.0 -16400.0 -0.51 147168.0 819.011183049006 0.0200844282932832 -0.3789 -0.709 3625065 CBKinase1_001798 Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J21 mock treatment 166232.0 8970.0 0.22 127983.0 -275.0 -0.01 154509.0 8160.01118304901 0.195419228135925 0.234 0.7993 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J22 mock treatment 159539.0 2280.0 0.06 135153.0 6900.0 0.2 161838.0 15489.011183049 0.362477061778821 0.3545 0.8532 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J23 compound treatment 168201.0 10900.0 0.26 135752.0 7490.0 0.21 156003.0 9654.01118304901 0.23010257285128 0.4075 0.9958 3625066 CBKinase1_001799 [O-][N+](=O)c1ccccc1NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 J24 compound treatment 164246.0 6990.0 0.17 127087.0 -1170.0 -0.03 152931.0 6582.01118304901 0.158425675825364 0.1703 0.7236 3625067 CBKinase1_001800 COc1ccc(cc1C)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K01 compound treatment 155524.0 -1740.0 -0.04 135351.0 7090.0 0.2 180024.0 33675.011183049 0.745982341925047 0.5213 0.6738 1138109 CBKinase1_001801 Cc1ccc(cc1NC(=O)COc2ccc(cc2)C3CCCCC3)c4nc5ncccc5o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K02 compound treatment 158221.0 960.0 0.02 126492.0 -1770.0 -0.05 137066.0 -9282.98881695099 -0.235433556625213 -0.1519 -0.6273 1523615 CBKinase1_001802 Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K03 compound treatment 170058.0 12800.0 0.31 138592.0 10300.0 0.29 134375.0 -11973.988816951 -0.306480727424573 0.1672 0.3207 1250263 CBKinase1_001803 Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K04 compound treatment 162260.0 5000.0 0.12 118975.0 -9280.0 -0.28 139977.0 -6371.98881695099 -0.160025903319401 -0.1826 -0.5303 3625068 CBKinase1_001804 CCOC(=O)CC(c1ccccc1)S(=O)(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K05 compound treatment 151143.0 -6120.0 -0.16 123721.0 -4540.0 -0.13 138032.0 -8316.98881695099 -0.210245255495465 -0.2885 -0.9819 1342712 CBKinase1_001805 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cc(C)on3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K06 compound treatment 187884.0 30600.0 0.7 140694.0 12400.0 0.34 149717.0 3368.01118304901 0.08191041302652 0.6499 0.8294 1619331 CBKinase1_001806 Cc1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K07 mock treatment 173871.0 16600.0 0.39 124420.0 -3840.0 -0.11 145896.0 -452.988816950994 -0.0111549544561333 0.156 0.3801 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K08 mock treatment 172893.0 15600.0 0.37 127096.0 -1160.0 -0.03 154919.0 8570.01118304901 0.204970216253013 0.3137 0.7359 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K09 compound treatment 151876.0 -5380.0 -0.14 131898.0 3640.0 0.1 153899.0 7550.01118304901 0.181162980135113 0.0859 0.3442 3625069 CBKinase1_001807 Cc1sc2ncnc(SCC(=O)c3cc(Cl)sc3Cl)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K10 compound treatment 167021.0 9760.0 0.24 137333.0 9080.0 0.25 152346.0 5997.01118304901 0.14461618213592 0.3671 0.9751 1788959 CBKinase1_001808 CCCCn1c(SCC(=O)N)nc2n(C)c(=O)n(C)c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K11 compound treatment 151799.0 -5460.0 -0.14 125232.0 -3030.0 -0.09 134227.0 -12121.988816951 -0.31042626362744 -0.3105 -0.8837 1548608 CBKinase1_001809 Cc1sc2nc(SCC(=O)O)n(c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K12 compound treatment 161332.0 4070.0 0.1 146181.0 17900.0 0.49 169385.0 23036.011183049 0.526745361647408 0.6435 0.8879 1740749 CBKinase1_001810 Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4OCCOc4c3)cc2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K13 compound treatment 160545.0 3280.0 0.08 122420.0 -5840.0 -0.17 151707.0 5358.01118304901 0.129472598094696 0.0216 0.0934 1870596 CBKinase1_001811 COc1ccccc1OC(C)C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K14 compound treatment 161310.0 4050.0 0.1 126770.0 -1490.0 -0.04 144545.0 -1803.98881695099 -0.0446217188576766 0.0068 0.0576 1640250 CBKinase1_001812 Cc1ccccc1C(=O)Nc2ccc(OCC(=O)O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K15 mock treatment 149215.0 -8050.0 -0.21 131527.0 3270.0 0.09 140097.0 -6251.98881695099 -0.156949024492864 -0.1553 -0.5642 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K16 mock treatment 139464.0 -17800.0 -0.47 128707.0 449.0 0.01 126520.0 -19828.988816951 -0.521586234213515 -0.5647 -0.8045 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K17 compound treatment 157140.0 -121.0 0.0 123530.0 -4730.0 -0.14 139136.0 -7212.98881695099 -0.18165950521934 -0.1873 -0.8171 1479863 CBKinase1_001813 Cc1cc(C)cc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K18 compound treatment 202852.0 45600.0 1.0 147742.0 19500.0 0.53 172356.0 26007.011183049 0.589372980781319 1.2214 0.9587 3625070 CBKinase1_001814 COc1ccc(cc1Cl)N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K19 compound treatment 184543.0 27300.0 0.63 130877.0 2620.0 0.08 154381.0 8032.01118304901 0.192432346511808 0.5173 0.7821 3625071 CBKinase1_001815 [O-][N+](=O)c1ccc(Oc2ccc(cc2)C(=O)Cn3nnc4ccccc34)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K20 compound treatment 173626.0 16400.0 0.39 124837.0 -3420.0 -0.1 156154.0 9805.01118304901 0.233589793708407 0.3013 0.6485 3625072 CBKinase1_001816 COc1ccc(Cl)cc1N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K21 compound treatment 155377.0 -1880.0 -0.05 134944.0 6690.0 0.19 164093.0 17744.011183049 0.412358843152955 0.3201 0.7017 1180369 CBKinase1_001817 Nc1nnc(SCc2nc3ccccc3n2Cc4ccccc4)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K22 compound treatment 182860.0 25600.0 0.59 146843.0 18600.0 0.5 169268.0 22919.011183049 0.52425601682885 0.9359 0.9976 3625073 CBKinase1_001818 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K23 mock treatment 146528.0 -10700.0 -0.28 117804.0 -10500.0 -0.32 129810.0 -16538.988816951 -0.430054558839296 -0.5904 -0.9823 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 K24 mock treatment 169031.0 11800.0 0.28 138198.0 9940.0 0.28 174540.0 28191.011183049 0.634705077672333 0.6907 0.9225 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L01 compound treatment 149158.0 -8100.0 -0.21 134860.0 6600.0 0.19 144802.0 -1546.98881695099 -0.0382323824472051 -0.0337 -0.1198 1946958 CBKinase1_001819 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(cc2)c3nc4ccccc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L02 compound treatment 159311.0 2050.0 0.05 117857.0 -10400.0 -0.31 147330.0 981.011183049006 0.0240443798878522 -0.1381 -0.4329 1211831 CBKinase1_001820 Cc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2C)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L03 compound treatment 154136.0 -3120.0 -0.08 140499.0 12200.0 0.34 145452.0 -896.988816950994 -0.022120824458104 0.138 0.3948 1685088 CBKinase1_001821 Oc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L04 compound treatment 151047.0 -6210.0 -0.16 114339.0 -13900.0 -0.43 118937.0 -27411.988816951 -0.740903257977325 -0.7651 -0.8802 1867365 CBKinase1_001822 COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c3cccc(OC)c3OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L05 compound treatment 171980.0 14700.0 0.35 146197.0 17900.0 0.49 146339.0 -9.98881695099408 -2.4561949892207E-4 0.4845 0.8057 1154463 CBKinase1_001823 Cc1ccc2oc(nc2c1)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L06 compound treatment 162143.0 4880.0 0.12 129992.0 1730.0 0.05 145758.0 -590.988816950994 -0.0145598371698694 0.0897 0.6861 1361741 CBKinase1_001824 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L07 mock treatment 180413.0 23200.0 0.54 130687.0 2430.0 0.07 149017.0 2668.01118304901 0.0650338928463576 0.3894 0.7107 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L08 mock treatment 174069.0 16800.0 0.4 125935.0 -2320.0 -0.07 141395.0 -4953.98881695099 -0.123825182072036 0.1195 0.2825 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L09 compound treatment 167699.0 10400.0 0.25 140521.0 12300.0 0.34 147650.0 1301.01118304901 0.0318541983907317 0.3606 0.8487 1588639 CBKinase1_001825 Cc1ccc(cc1NC(=O)COc2cc(C)c(Cl)c(C)c2)c3nc4ncccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L10 compound treatment 185208.0 27900.0 0.64 148801.0 20500.0 0.55 139950.0 -6398.98881695099 -0.160718542906018 0.5979 0.6925 1862851 CBKinase1_001826 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L11 compound treatment 177971.0 20700.0 0.49 147490.0 19200.0 0.52 142310.0 -4038.98881695099 -0.100647291384322 0.5232 0.7272 1225211 CBKinase1_001827 CN(C)c1nc(Nc2nc3ccccc3[nH]2)nc(n1)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L12 compound treatment 166198.0 8940.0 0.22 149733.0 21500.0 0.58 155416.0 9067.01118304901 0.216514543949528 0.5835 0.8929 3625074 CBKinase1_001828 COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCCC(C)C3)sc4CCCc24)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L13 compound treatment 153241.0 -4020.0 -0.1 131541.0 3280.0 0.09 137064.0 -9284.98881695099 -0.235485877742517 -0.1402 -0.5133 3625075 CBKinase1_001829 COc1ccccc1NC(=O)CCC(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L14 compound treatment 149830.0 -7430.0 -0.19 120559.0 -7700.0 -0.23 143805.0 -2543.98881695099 -0.063079744601435 -0.2788 -0.9146 3625076 CBKinase1_001830 CCN(CC)CC(=O)Nc1sc2CCCc2c1C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L15 mock treatment 154451.0 -2810.0 -0.07 132731.0 4470.0 0.13 146112.0 -236.988816950994 -0.00583176644973703 0.0295 0.2023 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L16 mock treatment 151297.0 -5960.0 -0.15 110617.0 -17600.0 -0.55 133243.0 -13105.988816951 -0.336761068742451 -0.5985 -0.9053 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L17 compound treatment 184258.0 27000.0 0.62 143437.0 15200.0 0.42 144386.0 -1962.98881695099 -0.048580086965574 0.572 0.762 3625077 CBKinase1_001831 Ic1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L18 compound treatment 158508.0 1250.0 0.03 121962.0 -6300.0 -0.19 133095.0 -13253.988816951 -0.34073745532632 -0.2869 -0.7356 3625078 CBKinase1_001832 [O-][N+](=O)c1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L19 compound treatment 183083.0 25800.0 0.6 129726.0 1470.0 0.04 151657.0 5308.01118304901 0.128285028040353 0.4433 0.7241 3625079 CBKinase1_001833 COc1ccccc1N(CC(=O)N(C)C)S(=O)(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L20 compound treatment 166282.0 9020.0 0.22 124021.0 -4240.0 -0.12 130625.0 -15723.988816951 -0.407704665506613 -0.1811 -0.3778 3625080 CBKinase1_001834 Cc1ccc(cc1S(=O)(=O)NCCOc2ccc(Cl)cc2C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L21 compound treatment 173371.0 16100.0 0.38 137884.0 9630.0 0.27 144494.0 -1854.98881695099 -0.0458909312529854 0.3504 0.7443 1371218 CBKinase1_001835 COC(=O)c1cc(COc2ccc3c(c2)oc(=O)c4ccccc43)c(C)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L22 compound treatment 179634.0 22400.0 0.52 140896.0 12600.0 0.35 141388.0 -4960.98881695099 -0.124003045409777 0.4323 0.6743 3625081 CBKinase1_001836 Cc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L23 mock treatment 174773.0 17500.0 0.41 145577.0 17300.0 0.47 161443.0 15094.011183049 0.353667539455291 0.7162 0.9932 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 L24 mock treatment 171358.0 14100.0 0.34 147284.0 19000.0 0.52 160938.0 14589.011183049 0.342373187722681 0.69 0.979 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M01 compound treatment 125630.0 -31600.0 -0.87 121404.0 -6850.0 -0.2 133221.0 -13127.988816951 -0.337351896502902 -0.8171 -0.8524 3625082 CBKinase1_001837 Cc1ccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M02 compound treatment 140628.0 -16600.0 -0.44 128986.0 728.0 0.02 136442.0 -9906.98881695099 -0.251792306410145 -0.3856 -0.7637 3625083 CBKinase1_001838 CC(O)c1cccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M03 compound treatment 326761.0 170000.0 2.8 135640.0 7380.0 0.21 272551.0 126202.011183049 2.20347416308173 3.0102 0.8431 1676366 CBKinase1_001839 Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M04 compound treatment 152086.0 -5170.0 -0.13 136235.0 7980.0 0.22 145431.0 -917.988816950994 -0.0226402741209653 0.041 0.157 1337445 CBKinase1_001840 Cc1ccc2oc(nc2c1)c3cccc(NC(=O)COc4cccc(C)c4C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M05 compound treatment 139094.0 -18200.0 -0.48 120933.0 -7320.0 -0.22 129604.0 -16744.988816951 -0.435723896784206 -0.6548 -0.9573 3625084 CBKinase1_001841 Cc1ccc(cc1NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M06 compound treatment 168697.0 11400.0 0.28 136168.0 7910.0 0.22 153729.0 7380.01118304901 0.177180033737245 0.3902 0.9844 3625085 CBKinase1_001842 COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M07 compound treatment 143106.0 -14200.0 -0.37 127723.0 -535.0 -0.02 148158.0 1809.01118304901 0.0442188329279397 -0.1965 -0.5283 3625086 CBKinase1_001843 COc1ccc(cc1)C(=O)CSc2ncnc3sc4CCCCc4c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M08 compound treatment 149003.0 -8260.0 -0.21 127600.0 -658.0 -0.02 142508.0 -3840.98881695099 -0.0956503235775984 -0.1883 -0.809 3625087 CBKinase1_001844 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c2ccc(Cl)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M09 mock treatment 159922.0 2660.0 0.07 133882.0 5620.0 0.16 146731.0 382.011183049006 0.00938138290195531 0.1357 0.7839 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M10 mock treatment 153479.0 -3780.0 -0.1 132245.0 3990.0 0.11 149436.0 3087.01118304901 0.0751449011457536 0.0541 0.3249 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M11 compound treatment 153231.0 -4030.0 -0.1 130806.0 2550.0 0.07 155057.0 8708.01118304901 0.208179340314665 0.1037 0.4269 1623187 CBKinase1_001845 Cc1ccc(cc1)S(=O)(=O)CC(CN2CCOCC2)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M12 compound treatment 156680.0 -581.0 -0.01 132923.0 4670.0 0.13 153582.0 7233.01118304901 0.173732468950985 0.1688 0.7695 1253932 CBKinase1_001846 CCc1ccc2oc(nc2c1)c3cc(NC(=O)COc4ccc(OC)cc4)ccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M13 mock treatment 129935.0 -27300.0 -0.74 112095.0 -16200.0 -0.5 134049.0 -12299.988816951 -0.31517688570792 -0.8998 -0.9473 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M14 mock treatment 139815.0 -17400.0 -0.46 127521.0 -737.0 -0.02 262947.0 116598.011183049 2.08122929217618 0.9238 0.4334 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M15 compound treatment 151933.0 -5330.0 -0.14 125125.0 -3130.0 -0.09 151447.0 5098.01118304901 0.123293059188026 -0.0599 -0.2927 1506908 CBKinase1_001847 Cc1ccc(C)c(OCC(=O)Nc2ccccc2C#N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M16 compound treatment 152920.0 -4340.0 -0.11 129227.0 969.0 0.03 148185.0 1836.01118304901 0.044874862904158 -0.0213 -0.1745 3625088 CBKinase1_001848 COc1ccc(C)cc1NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M17 compound treatment 129491.0 -27800.0 -0.76 108806.0 -19500.0 -0.61 126464.0 -19884.988816951 -0.523162666149251 -1.0908 -0.9884 1206057 CBKinase1_001849 Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M18 compound treatment 157708.0 447.0 0.01 130521.0 2260.0 0.07 154126.0 7777.01118304901 0.186474652438858 0.1517 0.7668 3625089 CBKinase1_001850 Cc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C)ccc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M19 compound treatment 156125.0 -1140.0 -0.03 131472.0 3210.0 0.09 143098.0 -3250.98881695099 -0.080799327097172 -0.0098 -0.0782 1740660 CBKinase1_001851 Cc1cccc(OCC(=O)Nc2cccc(c3nc4cc(Cl)ccc4o3)c2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M20 compound treatment 147901.0 -9360.0 -0.24 129263.0 1010.0 0.03 142504.0 -3844.98881695099 -0.0957512072631503 -0.1773 -0.6809 3625090 CBKinase1_001852 COc1ccc(cc1)N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M21 compound treatment 155111.0 -2150.0 -0.05 130026.0 1770.0 0.05 149074.0 2725.01118304901 0.0664109928670472 0.0366 0.3676 3625091 CBKinase1_001853 COCCNC(=O)c1c(NC(=O)c2ccccc2C)sc3CCCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M22 compound treatment 190077.0 32800.0 0.74 142095.0 13800.0 0.38 152353.0 6004.01118304901 0.14478173038865 0.7338 0.8643 3625092 CBKinase1_001854 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2cccc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M23 compound treatment 155900.0 -1360.0 -0.03 131101.0 2840.0 0.08 151651.0 5302.01118304901 0.128142493961392 0.1015 0.6515 1319491 CBKinase1_001855 Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cccc1c3nc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 M24 compound treatment 161735.0 4470.0 0.11 137692.0 9430.0 0.26 155865.0 9516.01118304901 0.226912657974847 0.3473 0.9502 1381135 CBKinase1_001856 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4cc(C)cc(C)c4o3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N01 compound treatment 166376.0 9120.0 0.22 118078.0 -10200.0 -0.31 137223.0 -9125.98881695099 -0.231328565624228 -0.1832 -0.4129 1132630 CBKinase1_001857 Cc1cc(OCC(=O)Nc2cccnc2)cc(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N02 compound treatment 159423.0 2160.0 0.05 119971.0 -8290.0 -0.25 134184.0 -12164.988816951 -0.311573353747625 -0.2923 -0.7271 1439323 CBKinase1_001858 COc1cc(C)c(cc1C)S(=O)(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N03 compound treatment 176124.0 18900.0 0.44 124549.0 -3710.0 -0.11 152171.0 5822.01118304901 0.140475057339558 0.275 0.5738 1946808 CBKinase1_001859 Oc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N04 compound treatment 170618.0 13400.0 0.32 122933.0 -5320.0 -0.16 143864.0 -2484.98881695099 -0.0616047740221628 0.0582 0.1608 1872915 CBKinase1_001860 CN(C(=O)C)c1ccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N05 compound treatment 158890.0 1630.0 0.04 116073.0 -12200.0 -0.37 137225.0 -9123.98881695099 -0.231276300967457 -0.3241 -0.7389 1946827 CBKinase1_001861 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc(cc2)c3nc4cc(Cl)ccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N06 compound treatment 163953.0 6690.0 0.16 126136.0 -2120.0 -0.06 152118.0 5769.01118304901 0.139219969815572 0.139 0.6216 3625093 CBKinase1_001862 O=C(CN1CCCCC1)Nc2nonc2NC(=O)CN3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N07 compound treatment 155399.0 -1860.0 -0.05 118465.0 -9790.0 -0.3 147003.0 654.011183049006 0.0160468292468023 -0.1881 -0.6286 1928842 CBKinase1_001863 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N08 compound treatment 165274.0 8010.0 0.2 113908.0 -14300.0 -0.44 144485.0 -1863.98881695099 -0.0461149542926079 -0.1681 -0.3476 1351144 CBKinase1_001864 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(OC)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N09 mock treatment 168541.0 11300.0 0.27 120234.0 -8020.0 -0.24 159687.0 13338.011183049 0.314240973464679 0.1998 0.4164 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N10 mock treatment 166623.0 9360.0 0.23 134223.0 5970.0 0.17 149523.0 3174.01118304901 0.0772408787715892 0.2735 0.9314 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N11 compound treatment 177426.0 20200.0 0.47 140406.0 12100.0 0.34 156948.0 10599.011183049 0.251871861573829 0.6138 0.9683 1590784 CBKinase1_001865 Oc1ccc(NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N12 compound treatment 158061.0 800.0 0.02 128789.0 531.0 0.02 155972.0 9623.01118304901 0.229386240634649 0.1528 0.6622 3625094 CBKinase1_001866 Clc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc4CCCc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N13 mock treatment 157146.0 -115.0 0.0 111014.0 -17200.0 -0.54 131737.0 -14611.988816951 -0.377413918753924 -0.5285 -0.8071 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N14 mock treatment 151675.0 -5590.0 -0.14 114573.0 -13700.0 -0.42 130131.0 -16217.988816951 -0.421236545224059 -0.5668 -0.9282 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N15 compound treatment 163597.0 6340.0 0.16 115139.0 -13100.0 -0.4 158422.0 12073.011183049 0.285569291041551 0.0232 0.0449 3625095 CBKinase1_001867 COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N16 compound treatment 169598.0 12300.0 0.3 113442.0 -14800.0 -0.46 143340.0 -3008.98881695099 -0.0747247130308825 -0.1348 -0.2457 3625096 CBKinase1_001868 COC(=O)c1ccccc1NC(=O)COc2cc(C)c(Br)c(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N17 compound treatment 166080.0 8820.0 0.21 116938.0 -11300.0 -0.34 138431.0 -7917.98881695099 -0.19988938511376 -0.1898 -0.4207 3625097 CBKinase1_001869 OC(CON1C(=O)c2ccccc2C1=O)COc3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N18 compound treatment 146927.0 -10300.0 -0.27 118617.0 -9640.0 -0.29 149783.0 3434.01118304901 0.0834976796569012 -0.2731 -0.6783 1875316 CBKinase1_001870 Cc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N19 compound treatment 158385.0 1120.0 0.03 114196.0 -14100.0 -0.43 147433.0 1084.01118304901 0.0265599471840425 -0.2173 -0.5023 3625098 CBKinase1_001871 Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N20 compound treatment 164950.0 7690.0 0.19 115864.0 -12400.0 -0.38 151286.0 4937.01118304901 0.119461309687888 -0.0406 -0.0928 3625099 CBKinase1_001872 COc1ccc(NC(=O)COc2ccc(Br)cc2C)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N21 compound treatment 171281.0 14000.0 0.34 129344.0 1090.0 0.03 155913.0 9564.01118304901 0.228022509947605 0.3434 0.8442 1234345 CBKinase1_001873 CC(C)(C)c1ccc(OCC(O)Cn2cnc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N22 compound treatment 210714.0 53500.0 1.15 154167.0 25900.0 0.69 201582.0 55233.011183049 1.1509963759546 1.7228 0.9767 3625100 CBKinase1_001874 COc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N23 compound treatment 173903.0 16600.0 0.4 136601.0 8340.0 0.23 151260.0 4911.01118304901 0.118842145082208 0.4323 0.9106 3625101 CBKinase1_001875 [O-][N+](=O)c1ccccc1NC(=O)COc2cc(Cl)c(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 N24 compound treatment 156457.0 -804.0 -0.02 132597.0 4340.0 0.12 154420.0 8071.01118304901 0.193342669981737 0.1716 0.7443 1874014 CBKinase1_001876 Clc1c(sc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NCc5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O01 compound treatment 154319.0 -2940.0 -0.07 113401.0 -14900.0 -0.46 142196.0 -4152.98881695099 -0.103527323214871 -0.3662 -0.7724 1181089 CBKinase1_001877 COc1ccc(cc1S(=O)(=O)NCc2ccco2)C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O02 compound treatment 158790.0 1530.0 0.04 134327.0 6070.0 0.17 138800.0 -7548.98881695099 -0.190336971717502 0.0115 0.0442 3625102 CBKinase1_001878 CC(C)c1ccc2oc(nc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O03 compound treatment 144234.0 -13000.0 -0.34 134871.0 6610.0 0.19 135069.0 -11279.988816951 -0.288032689687671 -0.2535 -0.5257 3625103 CBKinase1_001879 CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)scc1c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O04 compound treatment 123911.0 -33300.0 -0.93 128664.0 406.0 0.01 114203.0 -32145.988816951 -0.884082820911809 -1.0386 -0.8109 1411692 CBKinase1_001880 Cc1nnc(s1)N2C(C(=C(O)C2=O)C(=O)c3ccco3)c4cccc(Oc5ccccc5)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O05 compound treatment 172253.0 15000.0 0.36 121362.0 -6900.0 -0.21 133853.0 -12495.988816951 -0.320414634559908 -0.0971 -0.186 3625104 CBKinase1_001881 CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O06 compound treatment 184603.0 27300.0 0.63 135597.0 7340.0 0.21 179921.0 33572.011183049 0.743925193889746 0.9127 0.916 3625105 CBKinase1_001882 Cc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O07 compound treatment 183309.0 26000.0 0.6 130592.0 2330.0 0.07 152345.0 5996.01118304901 0.144592531778416 0.4698 0.7544 1620006 CBKinase1_001883 O=C(COc1ccc(cc1)C2CCCCC2)Nc3cccc(c3)c4nc5ncccc5o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O08 compound treatment 172888.0 15600.0 0.37 130357.0 2100.0 0.06 158476.0 12127.011183049 0.286797873224884 0.4153 0.8768 3625106 CBKinase1_001884 COc1cccc(c1)n2nnnc2SCC(=O)Nc3c(C)cc(C)cc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O09 compound treatment 166783.0 9520.0 0.23 139070.0 10800.0 0.3 160746.0 14397.011183049 0.338069776595501 0.5026 0.9884 3625107 CBKinase1_001885 COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3cccc(c3)[N+](=O)[O-])c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O10 compound treatment 170827.0 13600.0 0.32 141524.0 13300.0 0.37 150859.0 4510.01118304901 0.109279568141405 0.4625 0.9211 1355571 CBKinase1_001886 Cc1cccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4o3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O11 mock treatment 148136.0 -9120.0 -0.23 123647.0 -4610.0 -0.14 136941.0 -9407.98881695099 -0.238704993116345 -0.3516 -0.9739 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O12 mock treatment 168590.0 11300.0 0.27 139705.0 11400.0 0.32 167488.0 21139.011183049 0.486165413473346 0.6224 0.969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O13 compound treatment 154732.0 -2530.0 -0.06 117508.0 -10700.0 -0.33 152986.0 6637.01118304901 0.15972134383609 -0.1322 -0.3594 3625108 CBKinase1_001887 CC(=O)c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O14 compound treatment 150890.0 -6370.0 -0.16 227122.0 98900.0 2.1 150122.0 3773.01118304901 0.0916397762341433 1.1727 0.5558 1021944 CBKinase1_001888 OC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O15 compound treatment 167593.0 10300.0 0.25 128671.0 413.0 0.01 146558.0 209.011183049006 0.00513578073421995 0.1541 0.6161 1176559 CBKinase1_001889 Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O16 compound treatment 132719.0 -24500.0 -0.66 123964.0 -4290.0 -0.13 107950.0 -38398.988816951 -1.08112863440622 -1.0795 -0.8473 3625109 CBKinase1_001890 COc1ccc(C)cc1NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O17 compound treatment 169300.0 12000.0 0.29 121164.0 -7090.0 -0.21 137856.0 -8492.98881695099 -0.21482215132645 -0.0789 -0.1887 1251082 CBKinase1_001891 Cc1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O18 compound treatment 171651.0 14400.0 0.34 136227.0 7970.0 0.22 161513.0 15164.011183049 0.355230296662575 0.5333 0.9821 3625110 CBKinase1_001892 COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)C)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O19 compound treatment 174440.0 17200.0 0.41 129432.0 1170.0 0.03 134903.0 -11445.988816951 -0.292437353220199 0.0859 0.1709 3625111 CBKinase1_001893 COc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O20 compound treatment 180553.0 23300.0 0.54 129569.0 1310.0 0.04 163034.0 16685.011183049 0.389019780577564 0.5597 0.837 3625112 CBKinase1_001894 Cc1ccc(Cl)cc1NC(=O)CN(c2ccccc2F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O21 compound treatment 163424.0 6160.0 0.15 136584.0 8330.0 0.23 160535.0 14186.011183049 0.333334567008929 0.4149 0.9548 3625113 CBKinase1_001895 Cc1ccc(cc1NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O22 compound treatment 175412.0 18200.0 0.43 150326.0 22100.0 0.59 167892.0 21543.011183049 0.494846841430145 0.8751 0.9914 3625114 CBKinase1_001896 COc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O23 compound treatment 159980.0 2720.0 0.07 138855.0 10600.0 0.3 144373.0 -1975.98881695099 -0.0489039110373353 0.1814 0.5903 1872141 CBKinase1_001897 O=C(C(c1ccccc1)n2nnc3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 O24 compound treatment 172925.0 15700.0 0.37 144148.0 15900.0 0.44 169797.0 23448.011183049 0.535497257479081 0.7758 0.989 3625115 CBKinase1_001898 Cc1cccc(C)c1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P01 compound treatment 153178.0 -4080.0 -0.1 125960.0 -2300.0 -0.07 105233.0 -41115.988816951 -1.16971403590489 -0.7737 -0.6578 1929639 CBKinase1_001899 CCc1ccc(cc1)c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P02 compound treatment 156567.0 -694.0 -0.02 132690.0 4430.0 0.13 151151.0 4802.01118304901 0.116245287249428 0.1302 0.7537 1862720 CBKinase1_001900 Cc1cc(C)nc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P03 compound treatment 151781.0 -5480.0 -0.14 125627.0 -2630.0 -0.08 140100.0 -6248.98881695099 -0.156872134287552 -0.2153 -0.9642 1946844 CBKinase1_001901 CCc1ccc(cc1)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P04 compound treatment 165311.0 8050.0 0.2 117646.0 -10600.0 -0.32 123014.0 -23334.988816951 -0.621503171038424 -0.4309 -0.5932 1434542 CBKinase1_001902 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4C)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P05 compound treatment 177580.0 20300.0 0.48 134206.0 5950.0 0.17 136820.0 -9528.98881695099 -0.241874391780765 0.2334 0.416 1652159 CBKinase1_001903 Oc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1c3nc4ccccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P06 compound treatment 168796.0 11500.0 0.28 131457.0 3200.0 0.09 152588.0 6239.01118304901 0.150335109410476 0.3003 0.9125 3625116 CBKinase1_001904 Cc1sc2nc(SCc3n[nH]c(=S)n3c4ccccc4)nc(N)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P07 compound treatment 188224.0 31000.0 0.71 132800.0 4540.0 0.13 143497.0 -2851.98881695099 -0.070788957031809 0.4415 0.6122 3625117 CBKinase1_001905 Cc1cccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccncc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P08 compound treatment 165667.0 8410.0 0.2 125306.0 -2950.0 -0.09 127728.0 -18620.988816951 -0.487731810665315 -0.2136 -0.3985 3625118 CBKinase1_001906 FC(F)(F)c1ccccc1NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P09 compound treatment 188976.0 31700.0 0.72 140550.0 12300.0 0.34 156947.0 10598.011183049 0.25184889394067 0.7589 0.9068 1927598 CBKinase1_001907 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(Br)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P10 compound treatment 177438.0 20200.0 0.47 148226.0 20000.0 0.54 159977.0 13628.011183049 0.320782000660132 0.7704 0.9794 3625119 CBKinase1_001908 Cc1sc(NC(=O)C2CC(=CCC2C(=O)O)Cl)c(C#N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P11 mock treatment 180362.0 23100.0 0.54 153956.0 25700.0 0.68 164842.0 18493.011183049 0.428774212401848 0.9514 0.9828 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P12 mock treatment 170990.0 13700.0 0.33 149578.0 21300.0 0.57 161156.0 14807.011183049 0.347253121259059 0.7212 0.9662 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P13 compound treatment 149261.0 -8000.0 -0.2 125704.0 -2550.0 -0.07 95159.0 -51189.988816951 -1.51511675805009 -1.036 -0.6769 3625120 CBKinase1_001909 CCOC(=O)c1c(NC(=O)c2ccc(o2)c3ccccc3[N+](=O)[O-])sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P14 compound treatment 157624.0 363.0 0.01 124620.0 -3640.0 -0.11 146031.0 -317.988816950994 -0.00782707703735063 -0.0611 -0.5672 3625121 CBKinase1_001910 CCNC(=O)c1c(NC(=O)COc2cccc3ccccc23)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P15 compound treatment 184332.0 27100.0 0.62 141806.0 13500.0 0.37 161167.0 14818.011183049 0.347499181063165 0.7769 0.9636 1173335 CBKinase1_001911 O=C(CSc1ncnc2[nH]cnc12)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P16 compound treatment 153538.0 -3720.0 -0.09 118011.0 -10200.0 -0.31 120355.0 -25993.988816951 -0.698974669552277 -0.6363 -0.8263 3625122 CBKinase1_001912 COc1cc(NC(=O)COc2ccccc2OC)cc(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P17 compound treatment 179797.0 22500.0 0.53 143419.0 15200.0 0.42 140052.0 -6296.98881695099 -0.158102563467262 0.4529 0.657 1285860 CBKinase1_001913 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P18 compound treatment 163612.0 6350.0 0.16 181087.0 52800.0 1.28 137273.0 -9075.98881695099 -0.230022162046865 0.697 0.5314 3625123 CBKinase1_001914 Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc3ccc4c(c3)oc5ccccc54)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P19 compound treatment 177557.0 20300.0 0.48 138615.0 10400.0 0.29 146822.0 473.011183049006 0.0116126882955996 0.4491 0.805 1140371 CBKinase1_001915 Cc1ccc(cc1)C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c5ccccc52 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P20 compound treatment 163235.0 5970.0 0.15 125691.0 -2570.0 -0.08 130250.0 -16098.988816951 -0.417972578568797 -0.2002 -0.4458 3625124 CBKinase1_001916 CCOc1ccccc1NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(c4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P21 compound treatment 193109.0 35800.0 0.81 134662.0 6400.0 0.18 144523.0 -1825.98881695099 -0.045169169814673 0.5443 0.6575 3625125 CBKinase1_001917 COc1ccc(OC)c(NC(=O)CN(c2cc(ccc2Cl)C(F)(F)F)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P22 compound treatment 186730.0 29500.0 0.67 145286.0 17000.0 0.46 154286.0 7937.01118304901 0.190213945074075 0.7676 0.9128 3625126 CBKinase1_001918 Cc1ccc(OCCCn2cnc3ccccc3c2=O)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P23 compound treatment 163692.0 6430.0 0.16 158859.0 30600.0 0.8 167137.0 20788.011183049 0.478605538719833 0.8275 0.8774 3625127 CBKinase1_001919 COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2329 P24 compound treatment 174298.0 17000.0 0.4 150479.0 22200.0 0.6 155049.0 8700.01118304901 0.207993380995271 0.6972 0.9307 1875692 CBKinase1_001920 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCCN2CCN(CC2)S(=O)(=O)c3c(C)cc(C)cc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A01 compound treatment 155349.0 -1910.0 -0.05 114574.0 -13700.0 -0.42 128004.0 -18344.988816951 -0.48003725931027 -0.5466 -0.8557 3625128 CBKinase1_001921 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A02 compound treatment 128866.0 -28400.0 -0.78 118877.0 -9380.0 -0.28 125294.0 -21054.988816951 -0.556242409251567 -0.932 -0.9363 1242039 CBKinase1_001922 Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A03 compound treatment 137648.0 -19600.0 -0.52 117817.0 -10400.0 -0.32 128675.0 -17673.988816951 -0.461392760406326 -0.7489 -0.9807 1297655 CBKinase1_001923 Oc1ccccc1C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c5ccccc52 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A04 compound treatment 149902.0 -7360.0 -0.19 132318.0 4060.0 0.12 146293.0 -55.9888169509941 -0.00137694187598009 -0.0422 -0.1911 3625129 CBKinase1_001924 CC(=O)c1cccc(NC(=O)CSc2nnc3c4ccccc4[nH]c3n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A05 compound treatment 141457.0 -15800.0 -0.41 113872.0 -14400.0 -0.44 132737.0 -13611.988816951 -0.350372818526278 -0.6963 -0.9955 3625130 CBKinase1_001925 CS(=O)(=O)NCCSCc1ccco1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A06 compound treatment 152543.0 -4720.0 -0.12 125236.0 -3020.0 -0.09 141427.0 -4921.98881695099 -0.12301219845916 -0.1912 -0.9904 1219435 CBKinase1_001926 O=C(COc1ccccc1)Nc2nc[nH]n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A07 compound treatment 166113.0 8850.0 0.22 132898.0 4640.0 0.13 145521.0 -827.988816950994 -0.0204145666458188 0.1888 0.7452 1354198 CBKinase1_001927 OC1(CC(=O)c2ccc(F)cc2)C(=O)N(Cc3cccc4ccccc34)c5ccccc51 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A08 compound treatment 168133.0 10900.0 0.26 144614.0 16400.0 0.45 145413.0 -935.988816950994 -0.0230855738385809 0.3965 0.7637 3625131 CBKinase1_001928 Fc1ccccc1n2nnnc2SCC(=O)Nc3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A09 compound treatment 156041.0 -1220.0 -0.03 132120.0 3860.0 0.11 136863.0 -9485.98881695099 -0.240747777948662 -0.0928 -0.3481 3625132 CBKinase1_001929 Clc1cccc(Cl)c1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A10 compound treatment 171196.0 13900.0 0.33 134598.0 6340.0 0.18 161691.0 15342.011183049 0.359201105404123 0.5037 0.9648 3625133 CBKinase1_001930 Cc1sc2ncnc(SCC(=O)NCc3ccccc3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A11 compound treatment 161208.0 3950.0 0.1 145224.0 17000.0 0.46 156764.0 10415.011183049 0.24764337444576 0.4665 0.8735 1658188 CBKinase1_001931 OC(=O)CSc1cn(Cc2ccccc2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A12 compound treatment 167587.0 10300.0 0.25 148851.0 20600.0 0.56 155155.0 8806.01118304901 0.210456574882269 0.5862 0.9102 1553477 CBKinase1_001932 COC(=O)c1sc(NC(=O)COc2ccc(cc2)C(C)C)c(C#N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A13 mock treatment 146719.0 -10500.0 -0.27 113347.0 -14900.0 -0.46 129964.0 -16384.988816951 -0.425821643343986 -0.6674 -0.9784 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A14 mock treatment 140046.0 -17200.0 -0.45 107975.0 -20300.0 -0.64 124949.0 -21399.988816951 -0.566049314295818 -0.9564 -0.9907 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A15 compound treatment 136933.0 -20300.0 -0.54 122248.0 -6010.0 -0.18 125379.0 -20969.988816951 -0.55382990985315 -0.7349 -0.9253 3625134 CBKinase1_001933 Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A16 compound treatment 161463.0 4200.0 0.1 134596.0 6340.0 0.18 144221.0 -2127.98881695099 -0.0526922268655272 0.1331 0.622 3625135 CBKinase1_001934 CCOc1cc(ccc1NC(=O)CC2Sc3ccccc3NC2=O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A17 compound treatment 136076.0 -21200.0 -0.57 125394.0 -2860.0 -0.08 138374.0 -7974.98881695099 -0.201367085277368 -0.491 -0.8106 1682475 CBKinase1_001935 COc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A18 compound treatment 135212.0 -22000.0 -0.59 102968.0 -25300.0 -0.81 130767.0 -15581.988816951 -0.403823545823692 -1.042 -0.9638 3625136 CBKinase1_001936 COc1cccc(OCCSc2nc(N)cc(N)n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A19 compound treatment 159951.0 2690.0 0.07 126083.0 -2170.0 -0.06 151314.0 4965.01118304901 0.120127986366087 0.071 0.4693 3625137 CBKinase1_001937 Cc1cccc(NC(=O)C(=O)NCCCO)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A20 compound treatment 590958.0 434000.0 4.74 134911.0 6650.0 0.19 149496.0 3147.01118304901 0.0765905294954725 2.8899 0.6091 3625138 CBKinase1_001938 NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A21 compound treatment 153553.0 -3710.0 -0.09 132899.0 4640.0 0.13 132999.0 -13349.988816951 -0.343318904282285 -0.1758 -0.463 1228030 CBKinase1_001939 CCOC(=O)C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A22 compound treatment 158452.0 1190.0 0.03 136783.0 8530.0 0.24 150792.0 4443.01118304901 0.107679418091836 0.2177 0.823 3625139 CBKinase1_001940 COc1ccc2N(C(=O)CSc3nnc(C)s3)C(C)(C)CC(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A23 compound treatment 159699.0 2440.0 0.06 140426.0 12200.0 0.34 161930.0 15581.011183049 0.364525800211581 0.4404 0.8796 3625140 CBKinase1_001941 [O-][N+](=O)c1ccc(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 A24 compound treatment 159883.0 2620.0 0.06 147548.0 19300.0 0.52 166308.0 19959.011183049 0.460686094187465 0.605 0.8649 1871012 CBKinase1_001942 COc1ccc2N(C(=O)CSc3nc4ccccc4[nH]3)C(C)(C)CC(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B01 compound treatment 153704.0 -3560.0 -0.09 121353.0 -6900.0 -0.21 580481.0 434132.011183049 4.49109652385961 2.4224 0.5387 3625141 CBKinase1_001943 COC(=O)CCN(C(=O)c1ccc(OC(=O)C)cc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B02 compound treatment 159267.0 2010.0 0.05 121959.0 -6300.0 -0.19 146089.0 -259.988816950994 -0.00639822824007843 -0.0831 -0.4286 1475969 CBKinase1_001944 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B03 compound treatment 165881.0 8620.0 0.21 120482.0 -7780.0 -0.23 150380.0 4031.01118304901 0.0978244590953769 0.0432 0.1318 3625142 CBKinase1_001945 Clc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B04 compound treatment 167493.0 10200.0 0.25 127030.0 -1230.0 -0.04 144283.0 -2065.98881695099 -0.0511465331451451 0.0927 0.3632 1879467 CBKinase1_001946 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccccc4[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B05 compound treatment 150368.0 -6890.0 -0.18 113261.0 -15000.0 -0.46 128822.0 -17526.988816951 -0.457319917869238 -0.6317 -0.9389 1480982 CBKinase1_001947 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(F)c4)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B06 compound treatment 146306.0 -11000.0 -0.28 127692.0 -566.0 -0.02 148312.0 1963.01118304901 0.0479590860754541 -0.145 -0.505 3625143 CBKinase1_001948 Cc1c(Cl)cccc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B07 compound treatment 134030.0 -23200.0 -0.62 127423.0 -835.0 -0.02 138155.0 -8193.98881695099 -0.207049864321243 -0.4937 -0.7507 3625144 CBKinase1_001949 Cc1cccc(NC(c2ccc(cc2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B08 compound treatment 158896.0 1640.0 0.04 120661.0 -7600.0 -0.23 149142.0 2793.01118304901 0.0680531823466623 -0.0683 -0.2842 3625145 CBKinase1_001950 [O-][N+](=O)c1ccccc1OCC(=O)Nc2cccc(c2)c3nc4cc(Cl)cc(Cl)c4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B09 compound treatment 174855.0 17600.0 0.42 127691.0 -567.0 -0.02 152473.0 6124.01118304901 0.147618544377896 0.3162 0.715 3625146 CBKinase1_001951 COc1cccc(c1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])c3c(O)ccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B10 compound treatment 189307.0 32000.0 0.73 143001.0 14700.0 0.41 159015.0 12666.011183049 0.29903815285355 0.8273 0.9341 1297780 CBKinase1_001952 COc1ccc(OC)c(c1)N(CC(=O)N2CCC(C)CC2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B11 compound treatment 171610.0 14300.0 0.34 146793.0 18500.0 0.5 152301.0 5952.01118304901 0.143551765761449 0.5714 0.9133 1280892 CBKinase1_001953 COc1ccc(CCNC(=O)c2ccccc2Sc3ccccc3C#N)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B12 compound treatment 160302.0 3040.0 0.08 145878.0 17600.0 0.48 164594.0 18245.011183049 0.423347319062645 0.5649 0.8767 3625147 CBKinase1_001954 Brc1ccc(cc1)S(=O)(=O)NCCSc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B13 mock treatment 154634.0 -2630.0 -0.07 111617.0 -16600.0 -0.52 118427.0 -27921.988816951 -0.756089676437513 -0.7721 -0.8417 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B14 mock treatment 152858.0 -4400.0 -0.11 121614.0 -6640.0 -0.2 129655.0 -16693.988816951 -0.434319562350204 -0.4292 -0.8759 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B15 compound treatment 164954.0 7690.0 0.19 123464.0 -4790.0 -0.14 135009.0 -11339.988816951 -0.289624159041902 -0.1408 -0.3774 3625148 CBKinase1_001955 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4c(F)c(F)c(F)c(F)c4F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B16 compound treatment 172290.0 15000.0 0.36 131937.0 3680.0 0.11 140192.0 -6156.98881695099 -0.154514919808013 0.1786 0.4417 3625149 CBKinase1_001956 Cc1ccc(NC(=O)c2ccco2)c(NC(=O)COc3ccccc3Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B17 compound treatment 150730.0 -6530.0 -0.17 111666.0 -16600.0 -0.51 132696.0 -13652.988816951 -0.351477830580896 -0.5954 -0.9243 1163388 CBKinase1_001957 CN(C)C(=O)c1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)N)c4ccccc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B18 compound treatment 161721.0 4460.0 0.11 138824.0 10600.0 0.3 158130.0 11781.011183049 0.278918621802273 0.3947 0.9386 3625150 CBKinase1_001958 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B19 compound treatment 131675.0 -25600.0 -0.69 135216.0 6960.0 0.2 152218.0 5869.01118304901 0.141587702163348 -0.2044 -0.2786 1389302 CBKinase1_001959 CCN(CC)C(=O)c1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)N)c4ccccc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B20 compound treatment 168182.0 10900.0 0.26 125359.0 -2900.0 -0.09 155797.0 9448.01118304901 0.225339789631094 0.2332 0.6531 3625151 CBKinase1_001960 NC(=O)C1(CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B21 compound treatment 176682.0 19400.0 0.46 143542.0 15300.0 0.42 153757.0 7408.01118304901 0.177836345840577 0.609 0.9432 1487364 CBKinase1_001961 COc1ccc(OCC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B22 compound treatment 178463.0 21200.0 0.5 137768.0 9510.0 0.27 145126.0 -1222.98881695099 -0.030192764598412 0.4233 0.7497 3625152 CBKinase1_001962 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B23 compound treatment 170516.0 13300.0 0.32 143281.0 15000.0 0.41 161355.0 15006.011183049 0.351701965672389 0.6249 0.9941 1404399 CBKinase1_001963 OC(=O)C(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 B24 compound treatment 171617.0 14400.0 0.34 150187.0 21900.0 0.59 166067.0 19718.011183049 0.455459660413168 0.8007 0.9773 3625153 CBKinase1_001964 COc1ccc(cc1)n2c(SCC(=O)Nc3ccc(C)cc3)nc4sc5CCCCc5c4c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C01 compound treatment 157689.0 428.0 0.01 139647.0 11400.0 0.32 149509.0 3160.01118304901 0.0769036748410009 0.2336 0.7157 3625154 CBKinase1_001965 COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C02 compound treatment 156390.0 -871.0 -0.02 128104.0 -154.0 0.0 151165.0 4816.01118304901 0.116578930733916 0.0522 0.4395 1127427 CBKinase1_001966 CC(C)(C)NC(=O)Cn1c(nc2ccccc12)c3nonc3N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C03 compound treatment 157568.0 307.0 0.01 143358.0 15100.0 0.41 152654.0 6305.01118304901 0.151893276972488 0.3317 0.7505 1875161 CBKinase1_001967 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C04 compound treatment 145564.0 -11700.0 -0.3 140542.0 12300.0 0.34 129350.0 -16998.988816951 -0.442725498272327 -0.2335 -0.3674 3625155 CBKinase1_001968 [O-][N+](=O)c1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C05 compound treatment 177155.0 19900.0 0.47 134009.0 5750.0 0.16 135653.0 -10695.988816951 -0.272576459115351 0.2071 0.3662 3625156 CBKinase1_001969 [O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C06 compound treatment 159455.0 2190.0 0.05 128702.0 444.0 0.01 135696.0 -10652.988816951 -0.271440851206946 -0.1179 -0.4254 3625157 CBKinase1_001970 Fc1ccc(c(F)c1)n2nnnc2SCC(=O)Nc3ccc4OCCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C07 compound treatment 177408.0 20100.0 0.47 134634.0 6380.0 0.18 161551.0 15202.011183049 0.356078366001424 0.5833 0.9417 3625158 CBKinase1_001971 CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Br)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C08 compound treatment 161674.0 4410.0 0.11 118847.0 -9410.0 -0.28 131625.0 -14723.988816951 -0.380454201557593 -0.3204 -0.6586 1548110 CBKinase1_001972 COC(=O)c1ccccc1NC(=S)NC(=O)COc2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C09 compound treatment 183086.0 25800.0 0.6 131106.0 2850.0 0.08 161071.0 14722.011183049 0.345351182185883 0.5914 0.8513 3625159 CBKinase1_001973 CC(=O)Nc1ccc(cc1)n2c(CCC(=O)O)ccc2c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C10 compound treatment 173193.0 15900.0 0.38 136005.0 7750.0 0.22 135485.0 -10863.988816951 -0.277016451491976 0.1851 0.3574 1974364 CBKinase1_001974 CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(n1)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C11 mock treatment 161000.0 3740.0 0.09 142436.0 14200.0 0.39 143710.0 -2638.98881695099 -0.0654559085608994 0.2411 0.5926 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C12 mock treatment 163208.0 5950.0 0.15 141537.0 13300.0 0.37 159489.0 13140.011183049 0.309768213457015 0.475 0.9461 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C13 compound treatment 163931.0 6670.0 0.16 144648.0 16400.0 0.45 152096.0 5747.01118304901 0.138698864595288 0.433 0.8717 3625160 CBKinase1_001975 COc1ccc(CC(=O)Nc2cccc(c2)C(=O)Nc3ccccc3C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C14 compound treatment 150741.0 -6520.0 -0.17 118173.0 -10100.0 -0.3 138858.0 -7490.98881695099 -0.188837671127318 -0.3805 -0.9641 3625161 CBKinase1_001976 COc1ccc(Cl)cc1NC(=O)COc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C15 mock treatment 159828.0 2570.0 0.06 127261.0 -997.0 -0.03 145618.0 -730.988816950994 -0.0180172238895555 0.0095 0.1319 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C16 mock treatment 158120.0 859.0 0.02 126022.0 -2240.0 -0.07 141467.0 -4881.98881695099 -0.121996213332201 -0.0959 -0.6844 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C17 compound treatment 157095.0 -166.0 0.0 130185.0 1930.0 0.06 137300.0 -9048.98881695099 -0.229316888440474 -0.1027 -0.4353 1411409 CBKinase1_001977 Fc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)CSc4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C18 compound treatment 155192.0 -2070.0 -0.05 116704.0 -11600.0 -0.35 139557.0 -6791.98881695099 -0.170814540451185 -0.331 -0.8414 1477211 CBKinase1_001978 CCOC(=O)c1c(C)oc2ccc(OCC(=O)c3ccc(Cl)cc3)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C19 compound treatment 183124.0 25900.0 0.6 135685.0 7430.0 0.21 155547.0 9198.01118304901 0.219551352460484 0.5931 0.8843 3625162 CBKinase1_001979 Cc1c(C#N)c2ccccc2n1CC(=O)NCCc3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C20 compound treatment 178231.0 21000.0 0.49 135220.0 6960.0 0.2 136114.0 -10234.988816951 -0.260419035387738 0.2472 0.4189 3625163 CBKinase1_001980 CCOc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C21 compound treatment 180295.0 23000.0 0.54 131775.0 3520.0 0.1 157086.0 10737.011183049 0.255040004924805 0.5154 0.8549 3625164 CBKinase1_001981 Cc1ccc(NC(=O)CSc2nc(c([nH]2)c3ccccc3)c4ccccc4)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C22 compound treatment 182419.0 25200.0 0.58 138991.0 10700.0 0.3 131535.0 -14813.988816951 -0.38289899826758 0.2884 0.38 1168469 CBKinase1_001982 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C23 compound treatment 170115.0 12900.0 0.31 150686.0 22400.0 0.6 157427.0 11078.011183049 0.262856715323996 0.6767 0.9338 3625165 CBKinase1_001983 COc1ccc2nc(Nc3nc(=O)cc(CSc4ccc(Cl)cc4)[nH]3)nc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 C24 compound treatment 178291.0 21000.0 0.49 138178.0 9920.0 0.28 157265.0 10916.011183049 0.259145300662749 0.5945 0.9554 3625166 CBKinase1_001984 CN(C)CCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D01 compound treatment 158307.0 1050.0 0.03 159822.0 31600.0 0.82 121702.0 -24646.988816951 -0.659543206856809 0.1075 0.1022 1346181 CBKinase1_001985 Clc1cc(Cl)c(OCC(=O)Nc2cccnc2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D02 compound treatment 162243.0 4980.0 0.12 138742.0 10500.0 0.29 146452.0 103.011183049006 0.00253204972000054 0.2412 0.7599 3625167 CBKinase1_001986 CC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D03 compound treatment 154316.0 -2940.0 -0.07 128315.0 57.3 0.0 124498.0 -21850.988816951 -0.578905763008124 -0.3761 -0.6443 3625168 CBKinase1_001987 O=c1[nH]c2ccccc2n1CCCSc3nnc4c5ccccc5[nH]c4n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D04 compound treatment 166839.0 9580.0 0.23 143237.0 15000.0 0.41 127910.0 -18438.988816951 -0.482656188534313 0.0931 0.1378 1728813 CBKinase1_001988 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D05 compound treatment 180309.0 23000.0 0.54 129956.0 1700.0 0.05 140050.0 -6298.98881695099 -0.158153839957402 0.2471 0.4396 1357182 CBKinase1_001989 COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc4CC(C)CCc24)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D06 compound treatment 187861.0 30600.0 0.7 140661.0 12400.0 0.34 148524.0 2175.01118304901 0.0531018738532885 0.6325 0.8106 1977739 CBKinase1_001990 COc1ccc(cc1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])c3cc(Cl)c4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D07 compound treatment 191598.0 34300.0 0.78 123556.0 -4700.0 -0.14 149129.0 2780.01118304901 0.0677392904166846 0.4067 0.5143 3625169 CBKinase1_001991 [O-][N+](=O)c1cc(ccc1NCc2ccco2)C(=O)Nc3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D08 compound treatment 174607.0 17300.0 0.41 122495.0 -5760.0 -0.17 126653.0 -19695.988816951 -0.517844711783156 -0.1604 -0.2349 1248511 CBKinase1_001992 Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D09 compound treatment 159907.0 2650.0 0.07 114773.0 -13500.0 -0.41 119185.0 -27163.988816951 -0.733538906662067 -0.6237 -0.739 3625170 CBKinase1_001993 Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(cc(=O)oc3c2)C(F)(F)F)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D10 compound treatment 194633.0 37400.0 0.84 151371.0 23100.0 0.62 142808.0 -3540.98881695099 -0.0880916918192237 0.789 0.7558 1703347 CBKinase1_001994 Cc1ccc(Cl)cc1N(CC(=O)Nc2ccc(cc2)C(=O)N)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D11 mock treatment 176742.0 19500.0 0.46 147028.0 18800.0 0.51 156456.0 10107.011183049 0.240554244234175 0.6977 0.9606 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D12 mock treatment 174594.0 17300.0 0.41 151924.0 23700.0 0.63 163051.0 16702.011183049 0.389395645816547 0.8263 0.9747 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D13 compound treatment 140188.0 -17100.0 -0.45 120846.0 -7410.0 -0.22 102093.0 -44255.988816951 -1.27444096171992 -1.123 -0.8201 3625172 CBKinase1_001995 O=C(COc1ccccc1)Nc2ccc3oc(nc3c2)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D14 compound treatment 157516.0 255.0 0.01 137870.0 9610.0 0.27 142547.0 -3801.98881695099 -0.0946668483418189 0.1045 0.366 3625173 CBKinase1_001996 COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D15 mock treatment 153832.0 -3430.0 -0.09 133076.0 4820.0 0.14 135053.0 -11295.988816951 -0.288457017602403 -0.1371 -0.4143 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D16 mock treatment 162130.0 4870.0 0.12 133123.0 4870.0 0.14 130346.0 -16002.988816951 -0.415341436263975 -0.0906 -0.1996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D17 compound treatment 173340.0 16100.0 0.38 130277.0 2020.0 0.06 128116.0 -18232.988816951 -0.4769190938828 -0.021 -0.0342 3625174 CBKinase1_001997 COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D18 compound treatment 191680.0 34400.0 0.78 132073.0 3820.0 0.11 143070.0 -3278.98881695099 -0.0815028050153188 0.4647 0.5889 3625175 CBKinase1_001998 CN(CC(=O)Nc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D19 compound treatment 187585.0 30300.0 0.69 139917.0 11700.0 0.32 146501.0 152.011183049006 0.00373588611582807 0.5892 0.7705 1256149 CBKinase1_001999 COc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D20 compound treatment 176594.0 19300.0 0.46 126572.0 -1690.0 -0.05 131325.0 -15023.988816951 -0.388609466542272 0.0101 0.0169 3625176 CBKinase1_002000 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D21 compound treatment 198195.0 40900.0 0.91 136608.0 8350.0 0.24 148000.0 1651.01118304901 0.0403775275265233 0.6833 0.7278 1658278 CBKinase1_002001 CCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D22 compound treatment 199465.0 42200.0 0.93 149492.0 21200.0 0.57 147135.0 786.011183049006 0.0192772570835687 0.8796 0.8039 3625177 CBKinase1_002002 O=C(CSc1ncnc2sc(cc12)c3ccccc3)NC4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D23 compound treatment 171774.0 14500.0 0.35 150645.0 22400.0 0.6 151282.0 4933.01118304901 0.119366060345244 0.6153 0.8754 1225587 CBKinase1_002003 O=C(CSc1nc2ccccc2[nH]1)n3c4CCCCc4c5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 D24 compound treatment 198205.0 40900.0 0.91 165863.0 37600.0 0.96 174132.0 27783.011183049 0.626281205291978 1.4388 0.9849 1545093 CBKinase1_002004 CCC(Sc1nc2ccccc2n1CC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E01 mock treatment 141186.0 -16100.0 -0.42 106255.0 -22000.0 -0.7 132299.0 -14049.988816951 -0.36219379238005 -0.8545 -0.9592 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E02 mock treatment 127345.0 -29900.0 -0.82 115357.0 -12900.0 -0.39 130793.0 -15555.988816951 -0.403113333748102 -0.9342 -0.9379 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E03 compound treatment 140279.0 -17000.0 -0.45 117939.0 -10300.0 -0.31 122214.0 -24134.988816951 -0.644655543650891 -0.81 -0.9598 3625178 CBKinase1_002005 CC(C)Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E04 compound treatment 150581.0 -6680.0 -0.17 120904.0 -7350.0 -0.22 138265.0 -8083.98881695099 -0.204194448571712 -0.3428 -0.9946 3625179 CBKinase1_002006 Cc1ccc2nc(oc2c1)c3ccc(C)c(NC(=O)COc4ccc(cc4)[N+](=O)[O-])c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E05 compound treatment 148294.0 -8970.0 -0.23 117446.0 -10800.0 -0.33 131836.0 -14512.988816951 -0.374728491243278 -0.5379 -0.9817 1621691 CBKinase1_002007 CCCc1cc(=O)oc2cc(OCc3cc(oc3C)C(=O)O)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E06 compound treatment 146403.0 -10900.0 -0.28 133551.0 5290.0 0.15 147612.0 1263.01118304901 0.0309276362719849 -0.0569 -0.178 3625180 CBKinase1_002008 CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E07 compound treatment 160832.0 3570.0 0.09 133332.0 5070.0 0.14 145848.0 -500.988816950994 -0.0123389112480525 0.1272 0.7494 3625181 CBKinase1_002009 COC(=O)c1cccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E08 compound treatment 159521.0 2260.0 0.06 156534.0 28300.0 0.74 145207.0 -1141.98881695099 -0.028185541434412 0.4447 0.5969 3625182 CBKinase1_002010 CCOC(=O)c1c(NC(=O)C2CC(=CCC2C(=O)O)Cl)sc3CCC(C)Cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E09 mock treatment 161541.0 4280.0 0.11 126112.0 -2150.0 -0.06 137880.0 -8468.98881695099 -0.214197707979689 -0.0991 -0.4013 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E10 mock treatment 156763.0 -498.0 -0.01 131988.0 3730.0 0.11 149050.0 2701.01118304901 0.0658312234181109 0.0925 0.7336 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E11 compound treatment 160966.0 3710.0 0.09 136927.0 8670.0 0.24 155161.0 8812.01118304901 0.210595951345016 0.3151 0.941 1510683 CBKinase1_002011 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E12 compound treatment 164866.0 7610.0 0.19 141956.0 13700.0 0.38 158979.0 12630.011183049 0.298221909089324 0.4976 0.9641 3625183 CBKinase1_002012 Fc1ccccc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E13 compound treatment 125513.0 -31700.0 -0.88 117213.0 -11000.0 -0.33 135581.0 -10767.988816951 -0.27447868902391 -0.858 -0.8772 1233165 CBKinase1_002013 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E14 compound treatment 131421.0 -25800.0 -0.7 116504.0 -11800.0 -0.36 141888.0 -4460.98881695099 -0.111319410849233 -0.6744 -0.8499 3625184 CBKinase1_002014 CCOC(=O)c1c(C)oc2ccc(OCc3cccc(c3)[N+](=O)[O-])cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E15 compound treatment 171766.0 14500.0 0.35 133111.0 4850.0 0.14 145165.0 -1183.98881695099 -0.0292261901015261 0.2631 0.7029 1373814 CBKinase1_002015 CCc1cc(=O)oc2cc(OCc3cc(oc3C)C(=O)OC)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E16 compound treatment 152444.0 -4820.0 -0.12 136240.0 7980.0 0.22 139185.0 -7163.98881695099 -0.180395682828246 -0.0447 -0.1427 3625185 CBKinase1_002016 FC(F)(F)c1ccccc1NC(=O)CSc2nc3CCCCCc3cc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E17 mock treatment 153120.0 -4140.0 -0.1 125543.0 -2710.0 -0.08 140171.0 -6177.98881695099 -0.15505285141192 -0.1959 -0.9636 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E18 mock treatment 146628.0 -10600.0 -0.27 133835.0 5580.0 0.16 153423.0 7074.01118304901 0.169999823127708 0.0314 0.0875 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E19 compound treatment 146676.0 -10600.0 -0.27 124605.0 -3650.0 -0.11 152167.0 5818.01118304901 0.140380348656392 -0.1385 -0.4261 1254237 CBKinase1_002017 CCOC(=O)c1c(C)oc2ccc(OCc3cc(oc3C)C(=O)OC)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E20 compound treatment 147879.0 -9380.0 -0.24 131685.0 3430.0 0.1 163956.0 17607.011183049 0.409348106203346 0.154 0.3174 3625186 CBKinase1_002018 [O-][N+](=O)c1ccccc1c2ccc(o2)C(=O)NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E21 compound treatment 151061.0 -6200.0 -0.16 129718.0 1460.0 0.04 151436.0 5087.01118304901 0.12303138906627 0.0044 0.0214 3625187 CBKinase1_002019 Cc1ccc(cc1)c2noc(CSc3nnnn3c4ccccc4)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E22 compound treatment 159263.0 2000.0 0.05 129874.0 1620.0 0.05 149640.0 3291.01118304901 0.0800577438706012 0.1018 0.9686 1729077 CBKinase1_002020 Clc1cccc(c1)c2nc3cc(NC(=O)COc4ccccc4)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E23 compound treatment 147417.0 -9840.0 -0.25 130185.0 1930.0 0.06 144529.0 -1819.98881695099 -0.0450198571201338 -0.1401 -0.5325 3625188 CBKinase1_002021 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 E24 compound treatment 162934.0 5670.0 0.14 118968.0 -9290.0 -0.28 143290.0 -3058.98881695099 -0.0759789991778749 -0.1248 -0.3887 1687685 CBKinase1_002022 Cc1cccc(c1)N2C(=O)NC(=O)C(CCc3ccncc3)(CCc4ccncc4)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F01 mock treatment 156207.0 -1050.0 -0.03 112804.0 -15500.0 -0.48 147120.0 771.011183049006 0.0189103034823531 -0.2792 -0.585 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F02 mock treatment 158017.0 756.0 0.02 119971.0 -8290.0 -0.25 134780.0 -11568.988816951 -0.295704281219348 -0.3032 -0.7843 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F03 compound treatment 159631.0 2370.0 0.06 129127.0 869.0 0.03 144207.0 -2141.98881695099 -0.0530413421731161 0.0178 0.2143 1259509 CBKinase1_002023 COc1cccc(c1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4cccs4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F04 compound treatment 179291.0 22000.0 0.51 138434.0 10200.0 0.28 147735.0 1386.01118304901 0.0339259396652668 0.4812 0.8165 3625189 CBKinase1_002024 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2ccc(C)cc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F05 compound treatment 165328.0 8070.0 0.2 121030.0 -7230.0 -0.22 145717.0 -631.988816950994 -0.0155720280264984 -0.0201 -0.0688 3625190 CBKinase1_002025 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F06 compound treatment 145578.0 -11700.0 -0.3 123661.0 -4600.0 -0.14 154616.0 8267.01118304901 0.197914206855844 -0.1386 -0.3591 3625191 CBKinase1_002026 Cc1ccc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F07 compound treatment 114612.0 -42600.0 -1.22 132110.0 3850.0 0.11 150114.0 3765.01118304901 0.0914478381100957 -0.5903 -0.479 1459392 CBKinase1_002027 Cc1cccc(NC(c2ccc(Br)cc2)c3ccc4cccnc4c3O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F08 compound treatment 169770.0 12500.0 0.3 126022.0 -2240.0 -0.07 150163.0 3814.01118304901 0.0926233032216073 0.1892 0.589 1231321 CBKinase1_002028 CCOC(=O)c1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F09 mock treatment 171939.0 14700.0 0.35 125980.0 -2280.0 -0.07 152878.0 6529.01118304901 0.157176691156115 0.2546 0.6531 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F10 mock treatment 173704.0 16400.0 0.39 139492.0 11200.0 0.31 159933.0 13584.011183049 0.319790331532316 0.5908 0.9947 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F11 compound treatment 167912.0 10700.0 0.26 137596.0 9340.0 0.26 157627.0 11278.011183049 0.267433485250669 0.4542 0.9999 3625192 CBKinase1_002029 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccccc2C)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F12 compound treatment 165642.0 8380.0 0.2 138476.0 10200.0 0.29 165471.0 19122.011183049 0.442501395758035 0.5381 0.9528 1450811 CBKinase1_002030 COc1ccccc1CC(=O)Nc2ccccc2C(=O)NC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F13 compound treatment 157849.0 588.0 0.01 116928.0 -11300.0 -0.34 137296.0 -9052.98881695099 -0.22942136526453 -0.3223 -0.7798 3625193 CBKinase1_002031 Cc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(cc4)[N+](=O)[O-])sc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F14 compound treatment 132749.0 -24500.0 -0.66 121365.0 -6890.0 -0.21 122958.0 -23390.988816951 -0.623119506987374 -0.86 -0.9234 3625194 CBKinase1_002032 O=C(CCCN1C(=O)c2cccc3cccc(C1=O)c23)N4CCN(CC4)c5ncccn5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F15 compound treatment 135293.0 -22000.0 -0.59 110593.0 -17700.0 -0.55 116743.0 -29605.988816951 -0.806639685346866 -1.1219 -0.985 3625195 CBKinase1_002033 COc1cc(ccc1NC(=S)NC(=O)COc2ccc(C)cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F16 compound treatment 167046.0 9790.0 0.24 130804.0 2550.0 0.07 140238.0 -6110.98881695099 -0.153336858355315 0.0906 0.3106 3625196 CBKinase1_002034 CC(C)c1cccc(C(C)C)c1NC(=O)Cn2cnc3sc4CC(C)CCc4c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F17 mock treatment 144392.0 -12900.0 -0.33 114330.0 -13900.0 -0.43 147578.0 1229.01118304901 0.030098412120827 -0.4218 -0.7773 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F18 mock treatment 156807.0 -454.0 -0.01 122519.0 -5740.0 -0.17 142972.0 -3376.98881695099 -0.0839660080549891 -0.1533 -0.8062 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F19 compound treatment 163512.0 6250.0 0.15 131080.0 2820.0 0.08 146369.0 20.0111830490059 4.92015539503981E-4 0.1354 0.7821 1176853 CBKinase1_002035 Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F20 compound treatment 160937.0 3680.0 0.09 142909.0 14700.0 0.4 147953.0 1604.01118304901 0.039234096985843 0.3078 0.7414 3625197 CBKinase1_002036 Cc1cc(Br)c(cc1C)S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F21 compound treatment 166754.0 9490.0 0.23 129263.0 1010.0 0.03 144963.0 -1385.98881695099 -0.0342352404038679 0.1299 0.5539 1721236 CBKinase1_002037 Cc1ccc(cc1NC(=O)COc2ccc(Cl)cc2)c3nc4ccccc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F22 compound treatment 166512.0 9250.0 0.22 130710.0 2450.0 0.07 157258.0 10909.011183049 0.258984845439536 0.3198 0.9141 1323078 CBKinase1_002038 COc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F23 compound treatment 159517.0 2260.0 0.06 135008.0 6750.0 0.19 157853.0 11504.011183049 0.272598302567193 0.3 0.8887 1481987 CBKinase1_002039 COc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 F24 compound treatment 176431.0 19200.0 0.45 139843.0 11600.0 0.32 166916.0 20567.011183049 0.473837317146711 0.7205 0.9873 3625198 CBKinase1_002040 Cc1ccc(cc1NC(=O)COc2ccc(cc2)C(C)(C)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G01 compound treatment 144091.0 -13200.0 -0.34 128614.0 356.0 0.01 157244.0 10895.011183049 0.258663913743293 -0.0423 -0.0986 3625199 CBKinase1_002041 CC(=O)Nc1cccc(NC(=O)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G02 compound treatment 153705.0 -3560.0 -0.09 132532.0 4270.0 0.12 143383.0 -2965.98881695099 -0.0736463596182238 -0.0238 -0.1412 1437336 CBKinase1_002042 CCCn1c2ccccc2c3nnc(SCC(=O)N4c5ccccc5Sc6ccccc46)nc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G03 mock treatment 167837.0 10600.0 0.26 130155.0 1900.0 0.05 134465.0 -11883.988816951 -0.304083373895506 0.0036 0.0089 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G04 mock treatment 162272.0 5010.0 0.12 131906.0 3650.0 0.1 143603.0 -2745.98881695099 -0.0681340107509098 0.0921 0.5253 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G05 compound treatment 158953.0 1690.0 0.04 141371.0 13100.0 0.36 145676.0 -672.988816950994 -0.0165844917811021 0.2242 0.6131 1250158 CBKinase1_002043 OC1(CC(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)Nc4ccccc41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G06 compound treatment 182572.0 25300.0 0.59 131926.0 3670.0 0.11 134084.0 -12264.988816951 -0.314242315717972 0.2177 0.3232 1228895 CBKinase1_002044 Fc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G07 compound treatment 182429.0 25200.0 0.58 134293.0 6040.0 0.17 153936.0 7587.01118304901 0.18202928415591 0.5407 0.8522 3625200 CBKinase1_002045 CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)Nc3ccccc3C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G08 compound treatment 183246.0 26000.0 0.6 124482.0 -3780.0 -0.11 150388.0 4039.01118304901 0.0980160673474434 0.3392 0.5483 3625201 CBKinase1_002046 Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)Nc3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G09 compound treatment 177157.0 19900.0 0.47 136140.0 7880.0 0.22 160922.0 14573.011183049 0.342014766596696 0.5959 0.96 3625202 CBKinase1_002047 Nc1nc(CSc2ccccn2)nc(Nc3ccccc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G10 compound treatment 186652.0 29400.0 0.67 143911.0 15700.0 0.43 154955.0 8606.01118304901 0.20580765050431 0.7552 0.9161 1862850 CBKinase1_002048 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G11 compound treatment 159056.0 1800.0 0.04 143983.0 15700.0 0.43 151133.0 4784.01118304901 0.115816272813526 0.3415 0.7612 3625203 CBKinase1_002049 COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C3c4ccccc4Oc5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G12 compound treatment 169826.0 12600.0 0.3 148011.0 19800.0 0.53 165908.0 19559.011183049 0.452007295805923 0.7435 0.9758 1504700 CBKinase1_002050 Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G13 compound treatment 149273.0 -7990.0 -0.2 124914.0 -3340.0 -0.1 215319.0 68970.011183049 1.38511376516272 0.625 0.4453 1542589 CBKinase1_002051 CCN1CCN(Cc2c(C)nc3ccc(Cl)cc3c2O)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G14 compound treatment 159378.0 2120.0 0.05 120177.0 -8080.0 -0.24 135909.0 -10439.988816951 -0.265820543607859 -0.2628 -0.7236 1211282 CBKinase1_002052 COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G15 compound treatment 162282.0 5020.0 0.12 122286.0 -5970.0 -0.18 146309.0 -39.9888169509941 -9.83399716094874E-4 -0.0317 -0.1468 3625204 CBKinase1_002053 Cc1ccc(cc1)c2noc(CSc3nc(C)cc(C)n3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G16 compound treatment 159587.0 2330.0 0.06 133824.0 5570.0 0.16 138297.0 -8051.98881695099 -0.203364180911304 0.0072 0.0274 1273596 CBKinase1_002054 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(C)c(C)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G17 compound treatment 159436.0 2180.0 0.05 121898.0 -6360.0 -0.19 144793.0 -1555.98881695099 -0.038455950471833 -0.1003 -0.5004 1136162 CBKinase1_002055 CCc1cc2c(=O)c(c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G18 compound treatment 157026.0 -235.0 -0.01 135015.0 6760.0 0.19 165076.0 18727.011183049 0.433887175514849 0.3576 0.754 1539046 CBKinase1_002056 Cc1sc2ncnc(Nc3cccc(c3)C(=O)O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G19 mock treatment 109283.0 -48000.0 -1.4 129612.0 1350.0 0.04 148331.0 1982.01118304901 0.0484202859358851 -0.7599 -0.5408 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G20 mock treatment 169366.0 12100.0 0.29 121547.0 -6710.0 -0.2 156171.0 9822.01118304901 0.233982185957383 0.1879 0.4434 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G21 compound treatment 169299.0 12000.0 0.29 127245.0 -1010.0 -0.03 155399.0 9050.01118304901 0.216120269178009 0.275 0.7583 3625205 CBKinase1_002057 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G22 compound treatment 177753.0 20500.0 0.48 130652.0 2390.0 0.07 162690.0 16341.011183049 0.381405543611986 0.5377 0.8704 1206697 CBKinase1_002058 CC1CCc2sc3ncnc(NCCN4CCOCC4)c3c2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G23 compound treatment 161984.0 4720.0 0.12 132917.0 4660.0 0.13 142876.0 -3472.98881695099 -0.0863804968393204 0.0939 0.4779 1402130 CBKinase1_002059 Cc1cc(C)c(OCC(=O)Nc2cccnc2)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 G24 compound treatment 169266.0 12000.0 0.29 144737.0 16500.0 0.45 172611.0 26262.011183049 0.594696406181511 0.7703 0.9627 3625206 CBKinase1_002060 O=C(Cc1cccnc1)Nc2c3CCCc3nc4CCCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H01 compound treatment 133880.0 -23400.0 -0.63 141266.0 13000.0 0.36 98923.0 -47425.988816951 -1.3828205306526 -0.9532 -0.6106 1656247 CBKinase1_002061 COc1cccc(C2N(CCN(C)C)C(=O)C(=C2C(=O)c3ccco3)O)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H02 compound treatment 153720.0 -3540.0 -0.09 136011.0 7750.0 0.22 143165.0 -3183.98881695099 -0.0791165356816775 0.029 0.1166 1430284 CBKinase1_002062 COC(=O)C1=C(C)NC(=S)NC1c2cccc(OC)c2OCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H03 mock treatment 158981.0 1720.0 0.04 129480.0 1220.0 0.04 134685.0 -11663.988816951 -0.298229403591919 -0.1271 -0.4192 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H04 mock treatment 162082.0 4820.0 0.12 143287.0 15000.0 0.41 132010.0 -14338.988816951 -0.370013111922254 0.0933 0.1645 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H05 compound treatment 155341.0 -1920.0 -0.05 137378.0 9120.0 0.26 145822.0 -526.988816950994 -0.0129803771288826 0.1125 0.4313 3625207 CBKinase1_002063 COc1cc(Br)c(CCNC(=O)c2ccco2)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H06 compound treatment 188064.0 30800.0 0.7 135233.0 6980.0 0.2 134404.0 -11944.988816951 -0.305708085156557 0.343 0.4336 1740911 CBKinase1_002064 Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H07 compound treatment 176606.0 19300.0 0.46 129706.0 1450.0 0.04 144875.0 -1473.98881695099 -0.0364194877394681 0.2662 0.5799 1335893 CBKinase1_002065 Clc1cc(Cl)c(cc1Cl)S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H08 compound treatment 171114.0 13900.0 0.33 129208.0 950.0 0.03 128960.0 -17388.988816951 -0.453500252943049 -0.0545 -0.097 1442684 CBKinase1_002066 COc1cccc(c1)N(CC(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H09 compound treatment 198650.0 41400.0 0.92 146025.0 17800.0 0.48 147304.0 955.011183049006 0.0234091146005236 0.8222 0.7928 3625208 CBKinase1_002067 Cc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)Nc3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H10 compound treatment 185758.0 28500.0 0.65 143796.0 15500.0 0.43 148538.0 2189.01118304901 0.0534412421833788 0.6546 0.8365 1605646 CBKinase1_002068 CC(c1ccccc1)n2c(CCCO)nc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H11 compound treatment 180068.0 22800.0 0.53 151101.0 22800.0 0.61 159236.0 12887.011183049 0.304044950145464 0.8354 0.9655 3625209 CBKinase1_002069 Cc1ccnc(NS(=O)(=O)c2cc(ccc2C)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H12 compound treatment 180316.0 23100.0 0.54 154902.0 26600.0 0.7 159807.0 13458.011183049 0.316949043240217 0.8994 0.9565 3625210 CBKinase1_002070 COc1cc(cc(OC)c1OC)C(=O)NC(=S)Nc2cccc(c3nc4ncccc4o3)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H13 compound treatment 164467.0 7210.0 0.18 146262.0 18000.0 0.49 166907.0 20558.011183049 0.473643000007412 0.6577 0.9348 1742447 CBKinase1_002071 CCCn1c2ccccc2c3nnc(SCCN4CCCCC4)nc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H14 compound treatment 153349.0 -3910.0 -0.1 134851.0 6590.0 0.19 146104.0 -244.988816950994 -0.00602878693551516 0.0473 0.224 3625211 CBKinase1_002072 Fc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H15 compound treatment 171873.0 14600.0 0.35 133990.0 5730.0 0.16 150979.0 4630.01118304901 0.112143780205111 0.3603 0.8982 1786341 CBKinase1_002073 COc1ccccc1NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H16 compound treatment 166753.0 9490.0 0.23 127645.0 -613.0 -0.02 140814.0 -5534.98881695099 -0.138616206842492 0.0425 0.158 3625212 CBKinase1_002074 Fc1ccc(cc1)C(=O)CSc2nnc(c3ccco3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H17 compound treatment 165494.0 8230.0 0.2 136874.0 8620.0 0.24 140030.0 -6318.98881695099 -0.158666642741753 0.1639 0.4655 3625213 CBKinase1_002075 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H18 compound treatment 163644.0 6380.0 0.16 125765.0 -2490.0 -0.07 134290.0 -12058.988816951 -0.308746254774871 -0.1302 -0.3683 3625214 CBKinase1_002076 CCOC(=O)CSc1ncnc2scc(c3ccc(Cl)cc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H19 mock treatment 178131.0 20900.0 0.49 131853.0 3600.0 0.1 150657.0 4308.01118304901 0.104453132553533 0.4024 0.7874 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H20 mock treatment 171305.0 14000.0 0.34 124531.0 -3730.0 -0.11 141076.0 -5272.98881695099 -0.131939126803425 0.0544 0.1443 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H21 compound treatment 168900.0 11600.0 0.28 135794.0 7540.0 0.21 151043.0 4694.01118304901 0.113670453751928 0.3503 0.9472 1294446 CBKinase1_002077 Cc1nnc(NCc2ccco2)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H22 compound treatment 191357.0 34100.0 0.77 142157.0 13900.0 0.38 166800.0 20451.011183049 0.47133196776077 0.9385 0.9563 3625215 CBKinase1_002078 Cc1cccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H23 compound treatment 157927.0 666.0 0.02 158837.0 30600.0 0.8 160206.0 13857.011183049 0.325938790617625 0.6578 0.7639 1643016 CBKinase1_002079 CCc1ccc(cc1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 H24 compound treatment 171991.0 14700.0 0.35 146014.0 17800.0 0.48 168431.0 22082.011183049 0.506396106088478 0.7744 0.9886 3625216 CBKinase1_002080 Cn1c(Cc2cccc3ccccc23)nnc1SCc4ccccc4C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I01 compound treatment 115319.0 -41900.0 -1.2 111228.0 -17000.0 -0.53 123367.0 -22981.988816951 -0.6113294222302 -1.3511 -0.9336 3625217 CBKinase1_002081 Cc1ccc(C(=O)CSc2nnc(c3cccc(F)c3)n2c4ccccc4)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I02 compound treatment 118995.0 -38300.0 -1.08 117546.0 -10700.0 -0.32 131749.0 -14599.988816951 -0.377088314209149 -1.0291 -0.8646 1719089 CBKinase1_002082 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I03 compound treatment 145054.0 -12200.0 -0.32 126832.0 -1430.0 -0.04 146513.0 164.011183049006 0.00403064424347524 -0.2043 -0.6404 3625218 CBKinase1_002083 COc1ccc(NC(=O)CN2CCN(CC2)C(=O)c3ccco3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I04 compound treatment 145244.0 -12000.0 -0.31 128813.0 555.0 0.02 147392.0 1043.01118304901 0.0255588077047946 -0.1556 -0.4977 1384350 CBKinase1_002084 CCCn1c2ccccc2c3nnc(SCC(=O)Nc4cccc5ccccc45)nc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I05 mock treatment 149587.0 -7670.0 -0.2 123773.0 -4480.0 -0.13 147033.0 684.011183049006 0.0167812623881798 -0.1799 -0.7587 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I06 mock treatment 144397.0 -12900.0 -0.33 122100.0 -6160.0 -0.18 149887.0 3538.01118304901 0.0859974504196535 -0.2488 -0.6373 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I07 compound treatment 151175.0 -6090.0 -0.15 127856.0 -402.0 -0.01 153444.0 7095.01118304901 0.170493031529945 0.0024 0.0104 3625219 CBKinase1_002085 COC(=O)c1cc(NC(=O)COc2ccccc2OC)cc(c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I08 compound treatment 137823.0 -19400.0 -0.52 126054.0 -2200.0 -0.06 156666.0 10317.011183049 0.245389238814671 -0.1932 -0.3362 3625220 CBKinase1_002086 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I09 compound treatment 159278.0 2020.0 0.05 137427.0 9170.0 0.26 158524.0 12175.011183049 0.287889596612401 0.3437 0.8826 3625221 CBKinase1_002087 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2)c3ccccc3Oc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I10 compound treatment 193629.0 36400.0 0.82 135907.0 7650.0 0.22 157065.0 10716.011183049 0.254558074131684 0.7432 0.8422 1336343 CBKinase1_002088 CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I11 compound treatment 159725.0 2460.0 0.06 136251.0 7990.0 0.23 156190.0 9841.01118304901 0.234420692030504 0.3006 0.9088 1258026 CBKinase1_002089 Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I12 compound treatment 180531.0 23300.0 0.54 124376.0 -3880.0 -0.11 146190.0 -158.988816950994 -0.00391135887725582 0.2447 0.4417 1862848 CBKinase1_002090 COc1ccc(cc1Cl)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I13 compound treatment 123412.0 -33800.0 -0.94 117048.0 -11200.0 -0.34 122647.0 -23701.988816951 -0.63210778708866 -1.1049 -0.933 3625222 CBKinase1_002091 CC1(C)NC(=O)N(CC(O)CNC2(CC3CC4CC(C3)C2)C4)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I14 compound treatment 118901.0 -38400.0 -1.08 129481.0 1220.0 0.04 135279.0 -11069.988816951 -0.282467690342697 -0.7688 -0.6857 1130584 CBKinase1_002092 Cc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2c5ccccc5)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I15 compound treatment 146758.0 -10500.0 -0.27 142115.0 13900.0 0.38 140661.0 -5687.98881695099 -0.142520838459463 -0.0178 -0.0363 3625223 CBKinase1_002093 Clc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I16 compound treatment 143072.0 -14200.0 -0.37 125574.0 -2680.0 -0.08 143725.0 -2623.98881695099 -0.06508062537281 -0.2966 -0.7728 1578426 CBKinase1_002094 Cc1sc2nc3scc(CC(=O)NCCO)n3c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I17 compound treatment 139398.0 -17900.0 -0.47 123848.0 -4410.0 -0.13 149551.0 3202.01118304901 0.0779151948146628 -0.3023 -0.6105 3625224 CBKinase1_002095 Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I18 compound treatment 157941.0 680.0 0.02 120849.0 -7410.0 -0.22 147311.0 962.011183049006 0.0235801581830106 -0.1043 -0.4676 3625225 CBKinase1_002096 Cc1c(cccc1[N+](=O)[O-])C(=O)NC(=S)Nc2ncccc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I19 compound treatment 152480.0 -4780.0 -0.12 133033.0 4780.0 0.14 148563.0 2214.01118304901 0.054047180168412 0.04 0.2103 3625226 CBKinase1_002097 Brc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I20 compound treatment 142425.0 -14800.0 -0.39 130798.0 2540.0 0.07 162544.0 16195.011183049 0.378169018965893 0.0367 0.0672 3625227 CBKinase1_002098 COC(=O)CNC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I21 mock treatment 159474.0 2210.0 0.05 132633.0 4380.0 0.12 148353.0 2004.01118304901 0.0489542355418532 0.1321 0.911 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I22 mock treatment 178325.0 21100.0 0.49 134051.0 5790.0 0.16 148597.0 2248.01118304901 0.0548710976706709 0.4118 0.7868 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I23 compound treatment 152500.0 -4760.0 -0.12 129694.0 1440.0 0.04 147034.0 685.011183049006 0.0168057410100458 -0.0359 -0.2795 1412997 CBKinase1_002099 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 I24 compound treatment 183710.0 26400.0 0.61 136609.0 8350.0 0.24 150066.0 3717.01118304901 0.0902960007090018 0.5404 0.8182 1788386 CBKinase1_002100 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3COc4ccccc4O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J01 compound treatment 147897.0 -9360.0 -0.24 113236.0 -15000.0 -0.46 127459.0 -18889.988816951 -0.495245620907932 -0.6915 -0.9621 1862852 CBKinase1_002101 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4Br)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J02 compound treatment 612356.0 455000.0 4.84 124470.0 -3790.0 -0.11 125951.0 -20397.988816951 -0.537633054558547 2.4213 0.4968 1517675 CBKinase1_002102 COc1ccc(cc1OC)C(Nc2ccccn2)c3ccc4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J03 compound treatment 140316.0 -16900.0 -0.45 112831.0 -15400.0 -0.48 122961.0 -23387.988816951 -0.623032901082984 -0.8915 -0.9888 1349641 CBKinase1_002103 Cc1ccc(Cl)cc1NC(=O)C2CC=CCC2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J04 compound treatment 160012.0 2750.0 0.07 133522.0 5260.0 0.15 145993.0 -355.988816950994 -0.00876351449242288 0.1207 0.7326 1138447 CBKinase1_002104 OC(=O)CCCC(=O)Nc1ccc(N2CCOCC2)c(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J05 mock treatment 140887.0 -16400.0 -0.43 106979.0 -21300.0 -0.67 125530.0 -20818.988816951 -0.549547770070078 -0.9531 -0.9843 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J06 mock treatment 150067.0 -7190.0 -0.18 123850.0 -4410.0 -0.13 136481.0 -9867.98881695099 -0.25076784876455 -0.3258 -0.9672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J07 compound treatment 161829.0 4570.0 0.11 127679.0 -579.0 -0.02 144090.0 -2258.98881695099 -0.0559602127410456 0.0229 0.1804 1368934 CBKinase1_002105 Cc1cccc(C)c1N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J08 compound treatment 159517.0 2260.0 0.06 141637.0 13400.0 0.37 155655.0 9306.01118304901 0.222053083310237 0.374 0.8598 1629292 CBKinase1_002106 COc1ccc(cc1)C(=O)NC(c2ccc(OC)c(OC)c2)c3cc(Cl)c4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J09 compound treatment 169791.0 12500.0 0.3 133288.0 5030.0 0.14 142591.0 -3757.98881695099 -0.0935575928435199 0.2025 0.5849 1637150 CBKinase1_002107 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J10 compound treatment 160879.0 3620.0 0.09 129032.0 774.0 0.02 150074.0 3725.01118304901 0.0904879984532975 0.1167 0.9043 1481151 CBKinase1_002108 Cc1ccc2nc(oc2c1)c3ccc(C)c(NC(=O)COc4cc(C)cc(C)c4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J11 compound treatment 161485.0 4220.0 0.1 130631.0 2370.0 0.07 149903.0 3554.01118304901 0.0863818811297738 0.1494 0.986 1862846 CBKinase1_002109 Cc1ccc(cc1C)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J12 compound treatment 178948.0 21700.0 0.51 149967.0 21700.0 0.58 168105.0 21756.011183049 0.499415354523298 0.9179 0.9975 3625228 CBKinase1_002110 COc1ccc(C)cc1N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J13 compound treatment 160074.0 2810.0 0.07 116366.0 -11900.0 -0.36 137538.0 -8810.98881695099 -0.223105617804358 -0.2972 -0.6908 1597085 CBKinase1_002111 CCCn1c2ccccc2c3nnc(SCC(=O)O)nc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J14 compound treatment 129729.0 -27500.0 -0.75 115030.0 -13200.0 -0.4 123573.0 -22775.988816951 -0.605404222542972 -1.0158 -0.972 3625229 CBKinase1_002112 Cc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J15 compound treatment 132721.0 -24500.0 -0.66 111593.0 -16700.0 -0.52 119455.0 -26893.988816951 -0.725536396810867 -1.0989 -0.9906 3625230 CBKinase1_002113 COc1ccc(cc1)C(=O)CCC(=O)Nc2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J16 compound treatment 155825.0 -1440.0 -0.04 131562.0 3300.0 0.09 140489.0 -5859.98881695099 -0.146915141103735 -0.0509 -0.2851 1390042 CBKinase1_002114 CC(C)c1ccc(C)cc1OCc2ccc(o2)C(=O)Nc3sc4CCCCc4c3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J17 compound treatment 138916.0 -18300.0 -0.48 122498.0 -5760.0 -0.17 129046.0 -17302.988816951 -0.451121750514001 -0.639 -0.9343 1594854 CBKinase1_002115 Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1NC(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J18 compound treatment 147433.0 -9830.0 -0.25 122179.0 -6080.0 -0.18 140859.0 -5489.98881695099 -0.13746854702742 -0.3295 -0.9702 3625231 CBKinase1_002116 OCCN(C1=NS(=O)(=O)c2ccccc12)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J19 compound treatment 159902.0 2640.0 0.07 132297.0 4040.0 0.12 144498.0 -1850.98881695099 -0.0457913697320751 0.078 0.5555 3625232 CBKinase1_002117 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J20 compound treatment 172854.0 15600.0 0.37 143638.0 15400.0 0.42 155829.0 9480.01118304901 0.226080047413674 0.5886 0.9714 1667628 CBKinase1_002118 NC(=O)c1c(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J21 mock treatment 164932.0 7670.0 0.19 128706.0 448.0 0.01 141710.0 -4638.98881695099 -0.11582993284747 0.0486 0.2205 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J22 mock treatment 164698.0 7440.0 0.18 127897.0 -361.0 -0.01 148183.0 1834.01118304901 0.0448262720489096 0.1246 0.6656 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J23 compound treatment 159692.0 2430.0 0.06 134765.0 6510.0 0.18 152818.0 6469.01118304901 0.155762234429923 0.2311 0.9292 3625233 CBKinase1_002119 Cc1ccc(cc1)C(Nc2ccccn2)c3ccc4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 J24 compound treatment 170083.0 12800.0 0.31 138959.0 10700.0 0.3 160100.0 13751.011183049 0.323552721395188 0.5369 0.9995 3625234 CBKinase1_002120 Oc1ccccc1CN(C2=NS(=O)(=O)c3ccccc23)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K01 compound treatment 155853.0 -1410.0 -0.04 111710.0 -16500.0 -0.51 132704.0 -13644.988816951 -0.351262193896574 -0.5188 -0.8341 3022173 CBKinase1_002121 OC(=O)CCC(=O)N1N=C(CC1c2ccccc2F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K02 compound treatment 160462.0 3200.0 0.08 122960.0 -5300.0 -0.16 139229.0 -7119.98881695099 -0.17926117742064 -0.1484 -0.5913 3625235 CBKinase1_002122 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(C)cc4C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K03 compound treatment 166511.0 9250.0 0.22 125529.0 -2730.0 -0.08 146299.0 -49.9888169509941 -0.00122935872481315 0.0827 0.3469 3625236 CBKinase1_002123 Cc1oc(cc1COc2cc(C)cc3oc(=O)c4CCCCc4c23)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K04 compound treatment 170062.0 12800.0 0.31 123105.0 -5150.0 -0.15 131566.0 -14782.988816951 -0.382056729248941 -0.1312 -0.2555 1513405 CBKinase1_002124 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(I)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K05 compound treatment 170699.0 13400.0 0.32 112283.0 -16000.0 -0.49 149773.0 3424.01118304901 0.0832572283341219 -0.0508 -0.0854 3625237 CBKinase1_002125 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K06 compound treatment 137327.0 -19900.0 -0.53 132311.0 4050.0 0.12 153284.0 6935.01118304901 0.166733582846765 -0.1425 -0.2513 1973544 CBKinase1_002126 CCC(Sc1nncn1C)C(=O)Nc2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K07 mock treatment 127029.0 -30200.0 -0.83 127612.0 -646.0 -0.02 146648.0 299.011183049006 0.00734507610566654 -0.4864 -0.5851 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K08 mock treatment 152688.0 -4570.0 -0.12 130276.0 2020.0 0.06 154480.0 8131.01118304901 0.194742726106809 0.0792 0.3388 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K09 compound treatment 176374.0 19100.0 0.45 127534.0 -724.0 -0.02 151473.0 5124.01118304901 0.123911478537966 0.3195 0.6831 3625238 CBKinase1_002127 Cc1cc(Cl)ccc1NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K10 compound treatment 183043.0 25800.0 0.6 144444.0 16200.0 0.44 166748.0 20399.011183049 0.470208304522309 0.8715 0.9913 1444742 CBKinase1_002128 COc1c(Cl)c(Cl)ccc1S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc(Cl)c(Cl)c3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K11 compound treatment 160229.0 2970.0 0.07 125884.0 -2370.0 -0.07 143678.0 -2670.98881695099 -0.0662566373377182 -0.036 -0.2981 3625239 CBKinase1_002129 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3c4ccccc4Oc5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K12 compound treatment 167069.0 9810.0 0.24 147663.0 19400.0 0.53 171137.0 24788.011183049 0.563812215195169 0.7659 0.9499 3625240 CBKinase1_002130 OCCCn1c(/C=C/c2cc(Br)ccc2O)nc3ccccc3c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K13 compound treatment 145300.0 -12000.0 -0.31 109379.0 -18900.0 -0.59 130727.0 -15621.988816951 -0.404916430802563 -0.7531 -0.966 1652494 CBKinase1_002131 Cc1onc(c1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)c4ccccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K14 compound treatment 162858.0 5600.0 0.14 123099.0 -5160.0 -0.15 145317.0 -1031.98881695099 -0.0254613970236388 -0.0236 -0.1141 1374581 CBKinase1_002132 COc1ccc(OCC(=O)Nc2sc3CCCc3c2C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K15 mock treatment 163326.0 6070.0 0.15 126203.0 -2050.0 -0.06 146723.0 374.011183049006 0.00918516058134938 0.0564 0.3512 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K16 mock treatment 162682.0 5420.0 0.13 125561.0 -2700.0 -0.08 144443.0 -1905.98881695099 -0.0471605712530919 0.0039 0.0242 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K17 compound treatment 152144.0 -5120.0 -0.13 112653.0 -15600.0 -0.48 139371.0 -6977.98881695099 -0.175602111855131 -0.454 -0.8594 1632403 CBKinase1_002133 CCc1cc2c(=O)c(c3nc(C)cs3)c(CCC(=O)O)oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K18 compound treatment 132891.0 -24400.0 -0.66 126812.0 -1450.0 -0.04 139397.0 -6951.98881695099 -0.174932521002701 -0.5046 -0.7409 3625242 CBKinase1_002134 COC(=O)c1c(C)oc2ccc(OCc3cccc(c3)[N+](=O)[O-])cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K19 compound treatment 141724.0 -15500.0 -0.41 136378.0 8120.0 0.23 155849.0 9500.01118304901 0.226542632289286 0.028 0.0539 3625243 CBKinase1_002135 Oc1nc(CSc2nc(cc(=O)[nH]2)c3ccccc3)nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K20 compound treatment 175833.0 18600.0 0.44 129627.0 1370.0 0.04 158713.0 12364.011183049 0.292185061447087 0.4447 0.8416 3625244 CBKinase1_002136 COc1cccc(c1)c2nc(SCC(=O)Nc3cccc(c3)C(F)(F)F)[nH]c(=O)c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K21 compound treatment 174545.0 17300.0 0.41 132097.0 3840.0 0.11 161780.0 15431.011183049 0.361184864572691 0.5084 0.9128 3625245 CBKinase1_002137 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K22 compound treatment 178904.0 21600.0 0.51 148138.0 19900.0 0.54 188536.0 42187.011183049 0.911820007403843 1.129 0.9623 1266940 CBKinase1_002138 OCCN1CCN(CC(O)COc2ccc3CCCc3c2)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K23 mock treatment 141437.0 -15800.0 -0.41 116004.0 -12300.0 -0.37 135853.0 -10495.988816951 -0.267297391569302 -0.609 -0.9848 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 K24 mock treatment 162401.0 5140.0 0.13 146495.0 18200.0 0.5 161527.0 15178.011183049 0.355542766553202 0.5643 0.906 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L01 compound treatment 154199.0 -3060.0 -0.08 136894.0 8640.0 0.24 147324.0 975.011183049006 0.0238977897881555 0.1095 0.4279 1205188 CBKinase1_002139 Cc1sc(NC(=O)COc2ccc(C)cc2)c(C(=O)N)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L02 compound treatment 151386.0 -5870.0 -0.15 134975.0 6720.0 0.19 125665.0 -20683.988816951 -0.545723256011292 -0.2914 -0.4882 1525643 CBKinase1_002140 Cc1ccnc(NC(c2ccc(cc2)C(C)(C)C)c3ccc4cccnc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L03 compound treatment 175198.0 17900.0 0.42 137315.0 9060.0 0.25 132078.0 -14270.988816951 -0.368171864195076 0.1792 0.2906 3625246 CBKinase1_002141 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L04 compound treatment 168197.0 10900.0 0.26 123968.0 -4290.0 -0.13 136086.0 -10262.988816951 -0.261156357178526 -0.0714 -0.1821 1361269 CBKinase1_002142 Nc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L05 compound treatment 166062.0 8800.0 0.21 141972.0 13700.0 0.38 148614.0 2265.01118304901 0.0552829880832408 0.374 0.8531 3625247 CBKinase1_002143 Clc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L06 compound treatment 170524.0 13300.0 0.32 121959.0 -6300.0 -0.19 144933.0 -1415.98881695099 -0.034979727781634 0.0553 0.1492 3625248 CBKinase1_002144 COc1cccc(c1)N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L07 mock treatment 177186.0 19900.0 0.47 128645.0 387.0 0.01 151602.0 5253.01118304901 0.126978259663083 0.3503 0.7214 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L08 mock treatment 164885.0 7620.0 0.19 122355.0 -5900.0 -0.18 130169.0 -16179.988816951 -0.420193975641408 -0.2364 -0.4808 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L09 compound treatment 172950.0 15700.0 0.37 138907.0 10600.0 0.3 143702.0 -2646.98881695099 -0.0656560748420674 0.3494 0.725 3625249 CBKinase1_002145 FC(F)(F)c1ccccc1NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L10 compound treatment 192936.0 35700.0 0.8 145509.0 17300.0 0.47 166795.0 20446.011183049 0.471223938707835 1.0072 0.9656 1254512 CBKinase1_002146 Cc1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L11 compound treatment 180616.0 23400.0 0.54 163035.0 34800.0 0.89 166088.0 19739.011183049 0.455915382139871 1.0932 0.9579 1639625 CBKinase1_002147 Fc1ccccc1NC(=O)CSc2nc3cccnc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L12 compound treatment 168026.0 10800.0 0.26 151136.0 22900.0 0.61 167340.0 20991.011183049 0.482979744068407 0.7822 0.9519 1668167 CBKinase1_002148 COc1ccc(cc1)N(C(C)C(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L13 compound treatment 149719.0 -7540.0 -0.19 132208.0 3950.0 0.11 128702.0 -17646.988816951 -0.460644372306777 -0.3119 -0.6093 3625250 CBKinase1_002149 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L14 compound treatment 149226.0 -8030.0 -0.21 122794.0 -5460.0 -0.16 131028.0 -15320.988816951 -0.396699934704167 -0.4411 -0.9283 3625251 CBKinase1_002150 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2c4ccccc4C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L15 mock treatment 150328.0 -6930.0 -0.18 130973.0 2720.0 0.08 162491.0 16142.011183049 0.376993392401946 0.1607 0.3794 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L16 mock treatment 157830.0 569.0 0.01 127001.0 -1260.0 -0.04 134577.0 -11771.988816951 -0.301102067166987 -0.1868 -0.6152 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L17 compound treatment 170273.0 13000.0 0.31 143815.0 15600.0 0.43 162379.0 16030.011183049 0.374507780024736 0.6429 0.9921 1217421 CBKinase1_002151 OC(=O)CCNC(=O)c1cncc(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L18 compound treatment 180571.0 23300.0 0.54 131342.0 3080.0 0.09 150487.0 4138.01118304901 0.1003863998161 0.4225 0.7556 3625252 CBKinase1_002152 Cn1c(SCC(=O)n2c3CCCCc3c4ccccc24)nnc1c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L19 compound treatment 176451.0 19200.0 0.45 132852.0 4590.0 0.13 154905.0 8556.01118304901 0.204644495603973 0.4549 0.8861 1308295 CBKinase1_002153 CCOc1ccccc1Nc2nc(Nc3ccccc3OCC)nc(Sc4nnc(C)s4)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L20 compound treatment 165511.0 8250.0 0.2 122220.0 -6040.0 -0.18 126344.0 -20004.988816951 -0.526542840346219 -0.2916 -0.4931 3625253 CBKinase1_002154 FC(F)(F)c1cc(NC(=O)CNS(=O)(=O)c2ccccc2)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L21 compound treatment 186791.0 29500.0 0.68 134833.0 6580.0 0.19 133002.0 -13346.988816951 -0.34323820811946 0.2996 0.3838 3625254 CBKinase1_002155 CC(=O)COc1cc(OCC(=O)C)c2c(C)cc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L22 compound treatment 192827.0 35600.0 0.8 149931.0 21700.0 0.58 167658.0 21309.011183049 0.489821089266367 1.081 0.9789 3625255 CBKinase1_002156 Clc1cc(Cl)cc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L23 mock treatment 184760.0 27500.0 0.63 162247.0 34000.0 0.88 177323.0 30974.011183049 0.691624742558126 1.2703 0.9902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 L24 mock treatment 172733.0 15500.0 0.37 145667.0 17400.0 0.47 162465.0 16116.011183049 0.376416528879949 0.704 0.993 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M01 compound treatment 136631.0 -20600.0 -0.55 114124.0 -14100.0 -0.43 160583.0 14234.011183049 0.334412318268159 -0.3741 -0.4825 3625256 CBKinase1_002157 COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M02 compound treatment 120613.0 -36600.0 -1.03 122019.0 -6240.0 -0.19 126475.0 -19873.988816951 -0.522852960546226 -1.0035 -0.8579 1192929 CBKinase1_002158 Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M03 compound treatment 144537.0 -12700.0 -0.33 134709.0 6450.0 0.18 140865.0 -5483.98881695099 -0.137315551844033 -0.1644 -0.4092 3625257 CBKinase1_002159 Clc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M04 compound treatment 145440.0 -11800.0 -0.31 128721.0 463.0 0.01 152302.0 5953.01118304901 0.143575422798846 -0.086 -0.2542 3625258 CBKinase1_002160 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3(CC4CC5CC(C4)CC3)C5)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M05 compound treatment 140557.0 -16700.0 -0.44 124993.0 -3260.0 -0.1 144753.0 -1595.98881695099 -0.0394497467699277 -0.3317 -0.7351 1357963 CBKinase1_002161 Cc1ccc(OCC(=O)Nc2ccccc2C#N)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M06 compound treatment 161066.0 3810.0 0.09 128755.0 497.0 0.01 156659.0 10310.011183049 0.245228175708533 0.2041 0.7761 1119229 CBKinase1_002162 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4cccc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M07 compound treatment 150277.0 -6980.0 -0.18 130022.0 1760.0 0.05 155558.0 9209.01118304901 0.219806236782925 0.0535 0.1862 3625259 CBKinase1_002163 Cc1ccc2NC(=O)C(O)(CC(=O)c3cccc(c3)[N+](=O)[O-])c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M08 compound treatment 145829.0 -11400.0 -0.3 127344.0 -914.0 -0.03 162115.0 15766.011183049 0.368642008371902 0.0269 0.0568 1311293 CBKinase1_002164 Cc1cc(C)c(OCC(=O)Nc2ccccc2C#N)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M09 mock treatment 155002.0 -2260.0 -0.06 127629.0 -629.0 -0.02 148732.0 2383.01118304901 0.0581407372096286 -0.0097 -0.117 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M10 mock treatment 176710.0 19400.0 0.46 136716.0 8460.0 0.24 151746.0 5397.01118304901 0.130398637615974 0.4771 0.8962 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M11 compound treatment 159539.0 2280.0 0.06 132486.0 4230.0 0.12 146218.0 -130.988816950994 -0.0032222215905438 0.1005 0.7533 3625260 CBKinase1_002165 COc1ccc(cc1)c2ccc(CCC(=O)O)n2c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M12 compound treatment 191973.0 34700.0 0.78 138608.0 10400.0 0.29 151329.0 4980.01118304901 0.120485085124933 0.6887 0.8165 1722721 CBKinase1_002166 CCCn1c2ccccc2c3nnc(SCC(=O)N)nc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M13 mock treatment 123203.0 -34100.0 -0.95 113735.0 -14500.0 -0.45 132116.0 -14232.988816951 -0.367143309237248 -1.017 -0.9158 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M14 mock treatment 125583.0 -31700.0 -0.88 137716.0 9460.0 0.27 130138.0 -16210.988816951 -0.42104447216056 -0.5953 -0.5913 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M15 compound treatment 137286.0 -20000.0 -0.53 127251.0 -1010.0 -0.03 134905.0 -11443.988816951 -0.292384255180174 -0.4921 -0.8113 1876249 CBKinase1_002167 Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M16 compound treatment 140475.0 -16800.0 -0.44 129961.0 1700.0 0.05 132448.0 -13900.988816951 -0.358168484134944 -0.4332 -0.7594 3625261 CBKinase1_002168 CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c(c2)[N+](=O)[O-])sc3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M17 compound treatment 149628.0 -7630.0 -0.19 120243.0 -8010.0 -0.24 144207.0 -2141.98881695099 -0.0530413421731161 -0.2816 -0.8981 1541691 CBKinase1_002169 O=c1cc(nc(SCc2nc3ccccc3[nH]2)[nH]1)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M18 compound treatment 157698.0 437.0 0.01 131050.0 2790.0 0.08 158526.0 12177.011183049 0.287935077947471 0.2188 0.7317 1550857 CBKinase1_002170 CC(C)Oc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M19 compound treatment 148754.0 -8510.0 -0.22 132625.0 4370.0 0.12 155265.0 8916.01118304901 0.213010966146945 0.0692 0.2102 3625262 CBKinase1_002171 CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)cc2C)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M20 compound treatment 152836.0 -4420.0 -0.11 134729.0 6470.0 0.18 161820.0 15471.011183049 0.362076084834948 0.2503 0.5946 3625263 CBKinase1_002172 OCCCNc1ncnc2scc(c3ccccc3)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M21 compound treatment 168468.0 11200.0 0.27 134285.0 6030.0 0.17 146943.0 594.011183049006 0.0145775303340419 0.2633 0.8221 3625264 CBKinase1_002173 CCOC(=O)c1ccc(NC(=O)Cn2c(nc3ccccc23)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M22 compound treatment 173185.0 15900.0 0.38 135639.0 7380.0 0.21 150283.0 3934.01118304901 0.095500420416851 0.3942 0.8902 1207996 CBKinase1_002174 CC1=C(C(c2cccnc2)n3ncnc3N1)C(=O)Nc4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M23 compound treatment 168836.0 11600.0 0.28 139660.0 11400.0 0.32 150435.0 4086.01118304901 0.0991415657747435 0.4015 0.9251 3625265 CBKinase1_002175 Cn1c(SCCSc2nnc(c3ccccc3)n2C)nnc1c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 M24 compound treatment 173501.0 16200.0 0.39 132724.0 4470.0 0.13 151136.0 4787.01118304901 0.115887778676218 0.3634 0.8596 1075019 CBKinase1_002176 [O-][N+](=O)c1ccc(OCC(=O)Nc2cccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N01 compound treatment 158903.0 1640.0 0.04 123730.0 -4530.0 -0.13 143071.0 -3277.98881695099 -0.0814776785518282 -0.1007 -0.6224 1338267 CBKinase1_002177 Cc1ccc(cc1)C(=O)CSc2nnc3c4ccccc4n(CC=C)c3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N02 compound treatment 146568.0 -10700.0 -0.28 130271.0 2010.0 0.06 129849.0 -16499.988816951 -0.428982156137969 -0.3734 -0.7275 3625266 CBKinase1_002178 Cc1cccc(NC(c2ccc3ccc(C)nc3c2O)c4ccccc4[N+](=O)[O-])n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N03 compound treatment 136765.0 -20500.0 -0.55 118838.0 -9420.0 -0.28 125704.0 -20644.988816951 -0.544619079102189 -0.793 -0.9656 1862849 CBKinase1_002179 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(F)c4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N04 compound treatment 155529.0 -1730.0 -0.04 129581.0 1320.0 0.04 136284.0 -10064.988816951 -0.255945458370531 -0.1508 -0.5746 1587171 CBKinase1_002180 COc1ccc(OCC(=O)Nc2ccc(cc2)c3nc4cc(C)ccc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N05 compound treatment 130177.0 -27100.0 -0.74 113916.0 -14300.0 -0.44 122327.0 -24021.988816951 -0.641377183699627 -1.0496 -0.9798 1568119 CBKinase1_002181 Cc1cc(C)c2oc(nc2c1)c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N06 compound treatment 154211.0 -3050.0 -0.08 132645.0 4390.0 0.13 138085.0 -8263.98881695099 -0.208868053557162 -0.0926 -0.3625 1464958 CBKinase1_002182 Clc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N07 compound treatment 138291.0 -19000.0 -0.5 134913.0 6660.0 0.19 140678.0 -5670.98881695099 -0.142086792845539 -0.2632 -0.4743 1403499 CBKinase1_002183 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3cccc(O)c3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N08 compound treatment 162619.0 5360.0 0.13 139667.0 11400.0 0.32 148444.0 2095.01118304901 0.051162032973803 0.2888 0.8311 1167986 CBKinase1_002184 Cc1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N09 mock treatment 166273.0 9010.0 0.22 118702.0 -9560.0 -0.29 145498.0 -850.988816950994 -0.0209832331703467 -0.0519 -0.1433 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N10 mock treatment 166405.0 9140.0 0.22 128162.0 -95.7 0.0 148178.0 1829.01118304901 0.044704792140513 0.1523 0.6729 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N11 compound treatment 167175.0 9910.0 0.24 133345.0 5090.0 0.14 151860.0 5511.01118304901 0.133104191024937 0.2991 0.9637 3625267 CBKinase1_002185 FC(F)(F)c1ccccc1NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N12 compound treatment 165792.0 8530.0 0.21 131999.0 3740.0 0.11 156994.0 10645.011183049 0.252928215982318 0.3276 0.9518 2088710 CBKinase1_002186 [O-][N+](=O)c1ccccc1NC(=O)CC2Sc3ccccc3NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N13 mock treatment 155322.0 -1940.0 -0.05 110268.0 -18000.0 -0.56 137114.0 -9234.98881695099 -0.234178063011471 -0.4866 -0.7991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N14 mock treatment 152835.0 -4430.0 -0.11 117824.0 -10400.0 -0.32 137240.0 -9108.98881695099 -0.230884338658769 -0.3799 -0.9347 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N15 compound treatment 141926.0 -15300.0 -0.4 110643.0 -17600.0 -0.55 128305.0 -18043.988816951 -0.471662756339897 -0.8201 -0.9922 3625268 CBKinase1_002187 COc1ccc(OC)c(c1)C(=O)CCC(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N16 compound treatment 153100.0 -4160.0 -0.11 129759.0 1500.0 0.04 139226.0 -7122.98881695099 -0.179338519379143 -0.1392 -0.6556 1245193 CBKinase1_002188 Clc1ccccc1OCc2ccc(o2)C(=O)Nc3sc4CCCCc4c3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N17 compound treatment 136889.0 -20400.0 -0.54 115296.0 -13000.0 -0.4 128566.0 -17782.988816951 -0.464415473366853 -0.8093 -0.9919 1340028 CBKinase1_002189 OC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N18 compound treatment 141575.0 -15700.0 -0.41 133626.0 5370.0 0.15 135246.0 -11102.988816951 -0.283341660836326 -0.3127 -0.599 3625269 CBKinase1_002190 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N19 compound treatment 125951.0 -31300.0 -0.86 123223.0 -5030.0 -0.15 141886.0 -4462.98881695099 -0.111370061125805 -0.649 -0.7345 1422290 CBKinase1_002191 Cc1ccccc1c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N20 compound treatment 158805.0 1540.0 0.04 134250.0 5990.0 0.17 146675.0 326.011183049006 0.008007610679001 0.125 0.7159 3625270 CBKinase1_002192 Cc1c(oc2ccccc12)C(=O)Nc3nnc(SCc4ccccc4F)s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N21 compound treatment 162259.0 5000.0 0.12 128286.0 28.3 0.0 151024.0 4675.01118304901 0.113217288302677 0.1367 0.8187 3625271 CBKinase1_002193 OC(=O)CCc1ccc(c2ccccc2)n1c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N22 compound treatment 158875.0 1610.0 0.04 137478.0 9220.0 0.26 152109.0 5760.01118304901 0.139006799307738 0.2528 0.8527 3625272 CBKinase1_002194 Cc1cccc(NC(=O)CSc2nnc(c3ccc(N)cc3)n2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N23 compound treatment 160642.0 3380.0 0.08 139980.0 11700.0 0.33 150337.0 3988.01118304901 0.0967943949678943 0.2923 0.8348 1467309 CBKinase1_002195 Cc1cccc(NC(c2ccccc2)c3ccc4ccc(C)nc4c3O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 N24 compound treatment 165544.0 8280.0 0.2 139581.0 11300.0 0.32 160340.0 13991.011183049 0.3289528842136 0.4883 0.9801 3625273 CBKinase1_002196 Cc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O01 compound treatment 160739.0 3480.0 0.09 121112.0 -7150.0 -0.21 134392.0 -11956.988816951 -0.306027780548044 -0.2502 -0.6537 1260588 CBKinase1_002197 Cn1cc(SCC(=O)O)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O02 compound treatment 158663.0 1400.0 0.03 127138.0 -1120.0 -0.03 146200.0 -148.988816950994 -0.0036652238795346 -8.0E-4 -0.0177 3625274 CBKinase1_002198 CCOC(=O)c1ccccc1NC(=O)COc2ccccc2Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O03 compound treatment 157286.0 25.4 0.0 127529.0 -729.0 -0.02 151687.0 5338.01118304901 0.128997615911074 0.0626 0.4788 3625275 CBKinase1_002199 Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O04 compound treatment 170972.0 13700.0 0.33 120999.0 -7260.0 -0.22 151972.0 5623.01118304901 0.135760348236052 0.1429 0.3434 3625276 CBKinase1_002200 Cn1cnnc1SCC(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O05 compound treatment 165452.0 8190.0 0.2 117854.0 -10400.0 -0.31 139422.0 -6926.98881695099 -0.174288794168657 -0.167 -0.4063 1609519 CBKinase1_002201 COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O06 compound treatment 143948.0 -13300.0 -0.35 142860.0 14600.0 0.4 135816.0 -10532.988816951 -0.268273475796296 -0.1227 -0.2064 1470679 CBKinase1_002202 CN(CC(=O)O)S(=O)(=O)c1ccc2OCCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O07 compound treatment 143132.0 -14100.0 -0.37 109114.0 -19100.0 -0.6 143909.0 -2439.98881695099 -0.0604801836894994 -0.5932 -0.8408 3625277 CBKinase1_002203 OC(=O)CCc1ccc(c2cccs2)n1c3cccc(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O08 compound treatment 170719.0 13500.0 0.32 126346.0 -1910.0 -0.06 160385.0 14036.011183049 0.329964514778456 0.3444 0.7411 3625278 CBKinase1_002204 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccccc2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O09 compound treatment 176887.0 19600.0 0.46 131912.0 3650.0 0.1 160508.0 14159.011183049 0.332728190194998 0.5192 0.897 1692809 CBKinase1_002205 COc1cc(OC)cc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O10 compound treatment 164434.0 7170.0 0.18 156930.0 28700.0 0.75 169168.0 22819.011183049 0.522126974799581 0.8366 0.8977 1407440 CBKinase1_002206 COc1cc(SC)ccc1C(=O)NCCc2c[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O11 mock treatment 137191.0 -20100.0 -0.53 129795.0 1540.0 0.04 116099.0 -30249.988816951 -0.826137322942726 -0.7593 -0.7714 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O12 mock treatment 175100.0 17800.0 0.42 147941.0 19700.0 0.53 163161.0 16812.011183049 0.391826761007103 0.7772 0.9911 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O13 compound treatment 166563.0 9300.0 0.23 128939.0 681.0 0.02 139480.0 -6868.98881695099 -0.172795765058308 0.0419 0.1471 3625279 CBKinase1_002207 COc1ccccc1CC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O14 compound treatment 146818.0 -10400.0 -0.27 132275.0 4020.0 0.11 135447.0 -10901.988816951 -0.278021442476585 -0.2495 -0.6183 3625280 CBKinase1_002208 O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O15 compound treatment 174394.0 17100.0 0.41 125036.0 -3220.0 -0.09 151982.0 5633.01118304901 0.135997412163489 0.2584 0.589 3625281 CBKinase1_002209 Cc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O16 compound treatment 172030.0 14800.0 0.35 123567.0 -4690.0 -0.14 155252.0 8903.01118304901 0.212709176534174 0.2463 0.567 3625282 CBKinase1_002210 Oc1ccc(C(=O)CON2C(=O)c3ccccc3C2=O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O17 compound treatment 165437.0 8180.0 0.2 121032.0 -7230.0 -0.22 139761.0 -6587.98881695099 -0.165570540329598 -0.1052 -0.3122 1667126 CBKinase1_002211 Nc1cc(=O)[nH]c(SCC(=O)NCc2ccco2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O18 compound treatment 150238.0 -7020.0 -0.18 135678.0 7420.0 0.21 152562.0 6213.01118304901 0.149721104758512 0.1041 0.3318 3625283 CBKinase1_002212 NC(=O)C1CCN(CC(=O)Nc2ccccc2C#N)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O19 compound treatment 173581.0 16300.0 0.39 137727.0 9470.0 0.27 153510.0 7161.01118304901 0.172042684139503 0.4765 0.9521 3625284 CBKinase1_002213 Oc1nc(CSc2nnc(c3ccccc3)n2c4ccccc4)nc5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O20 compound treatment 169791.0 12500.0 0.3 132922.0 4660.0 0.13 164316.0 17967.011183049 0.417254104079943 0.4915 0.9249 3625285 CBKinase1_002214 COc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O21 compound treatment 176956.0 19700.0 0.46 130342.0 2080.0 0.06 157379.0 11030.011183049 0.261757432018385 0.4534 0.8464 1687543 CBKinase1_002215 CCOC(=O)c1sc(nc1C)N2C(C(=C(O)C2=O)C(=O)c3ccc(C)cc3)c4ccc(C)o4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O22 compound treatment 175729.0 18500.0 0.44 146000.0 17700.0 0.48 164813.0 18464.011183049 0.428140042810455 0.7778 0.9986 1661966 CBKinase1_002216 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)nc(C)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O23 compound treatment 131165.0 -26100.0 -0.71 117202.0 -11100.0 -0.33 120180.0 -26168.988816951 -0.704125849323071 -1.0083 -0.9577 3625286 CBKinase1_002217 Cc1ccc(CN(CC(=O)N)S(=O)(=O)c2ccc(Cl)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 O24 compound treatment 162903.0 5640.0 0.14 148138.0 19900.0 0.54 167734.0 21385.011183049 0.491454168968152 0.6738 0.9091 1681640 CBKinase1_002218 Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P01 compound treatment 157669.0 408.0 0.01 158784.0 30500.0 0.8 150865.0 4516.01118304901 0.109422831413192 0.5284 0.6579 3625287 CBKinase1_002219 [O-][N+](=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P02 compound treatment 160057.0 2800.0 0.07 137276.0 9020.0 0.25 134742.0 -11606.988816951 -0.296714132876761 0.0148 0.0374 3625288 CBKinase1_002220 COc1cc2c(cc1NC(=O)C(C)Oc3ccc(Cl)cc3Cl)oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P03 compound treatment 154581.0 -2680.0 -0.07 128403.0 145.0 0.0 131600.0 -14748.988816951 -0.381133158625545 -0.2565 -0.6627 3625289 CBKinase1_002221 COC(=O)C(NC(=O)c1ccc(o1)[N+](=O)[O-])C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P04 compound treatment 165128.0 7870.0 0.19 121504.0 -6750.0 -0.2 145178.0 -1170.98881695099 -0.028904053791702 -0.0222 -0.0793 3625290 CBKinase1_002222 COc1ccc(Cl)cc1N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P05 compound treatment 164849.0 7590.0 0.18 163726.0 35500.0 0.91 156015.0 9666.01118304901 0.230379824979752 0.7648 0.7999 3625291 CBKinase1_002223 Cc1cc(C)cc(OCC(=O)Nc2cc(ccc2C)c3nc4cc(Cl)ccc4o3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P06 compound treatment 176886.0 19600.0 0.46 130576.0 2320.0 0.07 144679.0 -1669.98881695099 -0.0412889615916705 0.2814 0.6005 1178310 CBKinase1_002224 COc1ccc(cc1OC)C(NC(=O)c2cccnc2)c3cc(Cl)c4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P07 compound treatment 160727.0 3470.0 0.09 127439.0 -819.0 -0.02 149650.0 3301.01118304901 0.0802984024910146 0.082 0.6848 3625292 CBKinase1_002225 Cc1ccc(NC(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)C)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P08 compound treatment 163289.0 6030.0 0.15 120819.0 -7440.0 -0.22 137776.0 -8572.98881695099 -0.216904362345139 -0.1682 -0.4893 3625293 CBKinase1_002226 COc1ccc(C)cc1N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P09 compound treatment 187765.0 30500.0 0.7 137313.0 9060.0 0.25 142952.0 -3396.98881695099 -0.0844688995725076 0.5 0.6702 3625294 CBKinase1_002227 COc1ccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P10 compound treatment 198341.0 41100.0 0.91 152029.0 23800.0 0.63 168508.0 22159.011183049 0.508042918810137 1.1852 0.971 3625295 CBKinase1_002228 CS(=O)(=O)N(CC(=O)NC1CC1)c2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P11 mock treatment 176744.0 19500.0 0.46 155258.0 27000.0 0.71 165245.0 18896.011183049 0.437575307433146 0.9286 0.974 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P12 mock treatment 173975.0 16700.0 0.4 157094.0 28800.0 0.76 170943.0 24594.011183049 0.559727016104916 0.9885 0.9685 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P13 compound treatment 157260.0 -0.617 0.0 131009.0 2750.0 0.08 147873.0 1524.01118304901 0.0372870260965002 0.0672 0.7684 1380318 CBKinase1_002229 COc1cc(NC(=O)COc2ccccc2Br)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P14 compound treatment 153614.0 -3650.0 -0.09 138913.0 10700.0 0.3 137322.0 -9026.98881695099 -0.228742316600142 -0.0134 -0.0348 3625296 CBKinase1_002230 COc1ccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)Nc3ccc(OC)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P15 compound treatment 164186.0 6930.0 0.17 130623.0 2370.0 0.07 145752.0 -596.988816950994 -0.0147079456195425 0.1285 0.7023 3625297 CBKinase1_002231 Cc1cc2nc(oc2cc1C)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P16 compound treatment 152750.0 -4510.0 -0.11 121095.0 -7160.0 -0.21 146361.0 12.0111830490059 2.95327055323811E-4 -0.189 -0.7805 3625298 CBKinase1_002232 CN1CCN(CC(=O)Nc2ccc(cc2C(=O)c3ccccc3)[N+](=O)[O-])CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P17 compound treatment 193023.0 35800.0 0.8 164577.0 36300.0 0.93 166263.0 19914.011183049 0.459710788560765 1.2661 0.9651 1384670 CBKinase1_002233 Clc1ccc(OCC(=O)Nc2cccc(c2)c3nc4ncccc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P18 compound treatment 183322.0 26100.0 0.6 131754.0 3500.0 0.1 148618.0 2269.01118304901 0.0553798968546304 0.4375 0.7137 1124213 CBKinase1_002234 CCOC(=O)c1c(NC(=O)C2(CCC3(C)C(=O)O2)C3(C)C)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P19 compound treatment 162967.0 5710.0 0.14 133871.0 5610.0 0.16 132598.0 -13750.988816951 -0.354120347480737 -0.0315 -0.0764 1484621 CBKinase1_002235 CCC(Sc1nnc2c3ccccc3[nH]c2n1)C(=O)N4c5ccccc5Sc6ccccc46 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P20 compound treatment 156240.0 -1020.0 -0.03 118074.0 -10200.0 -0.31 135164.0 -11184.988816951 -0.28551419949871 -0.357 -0.8495 1365728 CBKinase1_002236 COc1ccccc1OCc2ccc(o2)C(=O)n3nc(C)c(Cl)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P21 compound treatment 180742.0 23500.0 0.55 130945.0 2690.0 0.08 144608.0 -1740.98881695099 -0.0430544582776447 0.3353 0.6056 1545482 CBKinase1_002237 COC(=O)c1ccccc1n2c(CCC(=O)O)ccc2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P22 compound treatment 201176.0 43900.0 0.97 146561.0 18300.0 0.5 171025.0 24676.011183049 0.561454331221734 1.1693 0.9558 3625299 CBKinase1_002238 CC(=O)c1ccccc1OC(=O)CCN2C(=O)C3C(C4C=CC3C5CC54)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P23 compound treatment 166378.0 9120.0 0.22 152583.0 24300.0 0.65 165075.0 18726.011183049 0.433865340866298 0.752 0.9283 1186947 CBKinase1_002239 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2330 P24 compound treatment 177863.0 20600.0 0.48 151073.0 22800.0 0.61 177601.0 31252.011183049 0.697259356555309 1.0341 0.9894 3625300 CBKinase1_002240 COc1ccccc1CC(=O)Nc2cc(OC)c(OC)cc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A01 compound treatment 138429.0 -18800.0 -0.5 123931.0 -4330.0 -0.13 137858.0 -8490.98881695099 -0.214770110504529 -0.4855 -0.8707 3625301 CBKinase1_002241 COc1ccc(cc1OC)C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A02 compound treatment 139548.0 -17700.0 -0.47 134172.0 5910.0 0.17 138718.0 -7630.98881695099 -0.192457674063639 -0.2838 -0.5331 1615894 CBKinase1_002242 Cc1cc2NC(CC(=O)Nc3ccc(cc3)N4CCOCC4)C(=O)Nc2cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A03 compound treatment 144630.0 -12600.0 -0.33 124315.0 -3940.0 -0.12 138832.0 -7516.98881695099 -0.189509698837552 -0.3657 -0.9235 3625302 CBKinase1_002243 CCC(Sc1nnc(c2ccc(cc2)[N+](=O)[O-])n1C)C(=O)Nc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A04 compound treatment 161470.0 4210.0 0.1 135055.0 6800.0 0.19 142722.0 -3626.98881695099 -0.0902569580763605 0.1188 0.5025 1786616 CBKinase1_002244 COc1ccc(cc1Cl)N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A05 compound treatment 130767.0 -26500.0 -0.72 119188.0 -9070.0 -0.27 126128.0 -20220.988816951 -0.532634400565487 -0.8801 -0.9407 3625303 CBKinase1_002245 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)N3CCOCC3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A06 compound treatment 149792.0 -7470.0 -0.19 140607.0 12300.0 0.34 152275.0 5926.01118304901 0.14293662948533 0.1703 0.408 1361139 CBKinase1_002246 COc1cccc(c1)C(=O)NC(c2ccccc2OC)c3c(O)ccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A07 compound treatment 167022.0 9760.0 0.24 137366.0 9110.0 0.26 153351.0 7002.01118304901 0.168308320086933 0.3813 0.9858 1746665 CBKinase1_002247 COC(=O)c1ccc(NC(=O)CSc2nnc(C)s2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A08 compound treatment 158067.0 806.0 0.02 127975.0 -283.0 -0.01 142564.0 -3784.98881695099 -0.0942382338633571 -0.0476 -0.4919 1450476 CBKinase1_002248 COc1ccc(Cl)cc1S(=O)(=O)Nc2ccc(Cl)cn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A09 compound treatment 168083.0 10800.0 0.26 141204.0 12900.0 0.36 152800.0 6451.01118304901 0.155337791378747 0.4475 0.9521 3625304 CBKinase1_002249 Brc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A10 compound treatment 170089.0 12800.0 0.31 143664.0 15400.0 0.42 157997.0 11648.011183049 0.275885330158281 0.5812 0.9828 3625305 CBKinase1_002250 COc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A11 compound treatment 156499.0 -762.0 -0.02 130067.0 1810.0 0.05 151868.0 5519.01118304901 0.133293979964251 0.0961 0.6654 3625306 CBKinase1_002251 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5cccc6cccnc56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A12 compound treatment 163548.0 6290.0 0.15 137474.0 9220.0 0.26 257019.0 110670.011183049 2.00304565052823 1.3946 0.6885 3625307 CBKinase1_002252 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)c2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A13 mock treatment 134172.0 -23100.0 -0.62 116048.0 -12200.0 -0.37 131641.0 -14707.988816951 -0.3800197308275 -0.7916 -0.9697 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A14 mock treatment 134801.0 -22500.0 -0.6 109296.0 -19000.0 -0.59 224872.0 78523.011183049 1.538237782777 0.1987 0.1132 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A15 compound treatment 137157.0 -20100.0 -0.53 121487.0 -6770.0 -0.2 136811.0 -9537.98881695099 -0.242110236360765 -0.5647 -0.9103 3625308 CBKinase1_002253 Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A16 compound treatment 151225.0 -6040.0 -0.15 130604.0 2350.0 0.07 139756.0 -6592.98881695099 -0.165698983759181 -0.1452 -0.6163 3625309 CBKinase1_002254 Brc1ccc(OC(=O)C(Cc2ccccc2)N3C(=O)C4C5CCC(C5)C4C3=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A17 compound treatment 138902.0 -18400.0 -0.49 119833.0 -8420.0 -0.25 140494.0 -5854.98881695099 -0.14678732823535 -0.5106 -0.9017 3625310 CBKinase1_002255 Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A18 compound treatment 127813.0 -29400.0 -0.81 125756.0 -2500.0 -0.07 137821.0 -8527.98881695099 -0.215732979822069 -0.633 -0.7546 3625311 CBKinase1_002256 CCOC(=O)CSc1nnc(c2ccc(OC)cc2)n1c3ccccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A19 compound treatment 158630.0 1370.0 0.03 113711.0 -14500.0 -0.45 138116.0 -8232.98881695099 -0.208062749241199 -0.3583 -0.7256 2062072 CBKinase1_002257 COc1ccccc1NC(=O)CSc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A20 compound treatment 155779.0 -1480.0 -0.04 133664.0 5410.0 0.15 142288.0 -4060.98881695099 -0.101202916738335 0.0089 0.0476 3625312 CBKinase1_002258 Cc1cc(Cl)ccc1NC(=O)CSc2nc(cc(=O)[nH]2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A21 compound treatment 158338.0 1080.0 0.03 129355.0 1100.0 0.03 149270.0 2921.01118304901 0.0711423964843815 0.0749 0.9087 3625313 CBKinase1_002259 CC1=C(C(C(=C(N1)SCC(=O)c2ccc(Cl)cc2)C#N)c3ccco3)C(=O)Nc4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A22 compound treatment 164517.0 7260.0 0.18 135709.0 7450.0 0.21 154840.0 8491.01118304901 0.20313184122155 0.341 0.9974 3625314 CBKinase1_002260 Cn1c(SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A23 compound treatment 170544.0 13300.0 0.32 133053.0 4800.0 0.14 159402.0 13053.011183049 0.307801157131577 0.4405 0.9504 3625315 CBKinase1_002261 Brc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 A24 compound treatment 164560.0 7300.0 0.18 141542.0 13300.0 0.37 154156.0 7807.01118304901 0.187176060381903 0.423 0.9418 3625316 CBKinase1_002262 CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc4CCCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B01 compound treatment 162559.0 5300.0 0.13 122186.0 -6070.0 -0.18 137822.0 -8526.98881695099 -0.215706953154394 -0.1536 -0.4957 3625317 CBKinase1_002263 OC(=O)CCC(=O)Nc1ccc(Br)c2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B02 compound treatment 168187.0 10900.0 0.26 113882.0 -14400.0 -0.44 135786.0 -10562.988816951 -0.269065076413753 -0.2577 -0.4443 3625318 CBKinase1_002264 COc1cc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B03 compound treatment 168274.0 11000.0 0.27 124125.0 -4130.0 -0.12 146127.0 -221.988816950994 -0.00546238092900793 0.08 0.2734 1591553 CBKinase1_002265 COc1ccc(OC)c(c1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B04 compound treatment 188568.0 31300.0 0.71 125125.0 -3130.0 -0.09 146617.0 268.011183049006 0.00658424370110507 0.3623 0.504 3625319 CBKinase1_002266 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B05 compound treatment 181422.0 24200.0 0.56 128987.0 729.0 0.02 159155.0 12806.011183049 0.302210684302143 0.5108 0.8007 1946544 CBKinase1_002267 COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B06 compound treatment 158055.0 794.0 0.02 129642.0 1380.0 0.04 151902.0 5553.01118304901 0.134100474072895 0.1119 0.7919 3625320 CBKinase1_002268 CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B07 compound treatment 156984.0 -277.0 -0.01 127037.0 -1220.0 -0.04 147687.0 1338.01118304901 0.0327561564579676 -0.0056 -0.1151 1329438 CBKinase1_002269 Cc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B08 compound treatment 168465.0 11200.0 0.27 120338.0 -7920.0 -0.24 158443.0 12094.011183049 0.286047122507766 0.1844 0.4015 3625321 CBKinase1_002270 Cc1ccc(NC(=O)C(Cc2ccccc2)N3C(=O)C4C5CCC(C5)C4C3=O)cc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B09 compound treatment 178028.0 20800.0 0.49 132528.0 4270.0 0.12 156734.0 10385.011183049 0.246953481152245 0.4943 0.8832 1428422 CBKinase1_002271 COc1ccc(C)cc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B10 compound treatment 189861.0 32600.0 0.74 155022.0 26800.0 0.71 155293.0 8944.01118304901 0.213660889924138 0.9583 0.9171 3625322 CBKinase1_002272 CN(CC(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B11 compound treatment 175094.0 17800.0 0.42 146672.0 18400.0 0.5 156385.0 10036.011183049 0.238918102815929 0.6703 0.9623 3625323 CBKinase1_002273 Cc1cc(C)nc(SCc2noc(n2)c3ccc(Cl)cc3)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B12 compound treatment 152185.0 -5080.0 -0.13 120742.0 -7520.0 -0.22 152895.0 6546.01118304901 0.157577355067818 -0.1129 -0.3726 3625324 CBKinase1_002274 O=C(NCc1ccco1)c2cccc(c2)S(=O)(=O)N3CCCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B13 mock treatment 163627.0 6370.0 0.16 117941.0 -10300.0 -0.31 131972.0 -14376.988816951 -0.371042422267742 -0.3041 -0.5976 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B14 mock treatment 154616.0 -2640.0 -0.07 115290.0 -13000.0 -0.4 145578.0 -770.988816950994 -0.019005633494632 -0.2778 -0.6916 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B15 compound treatment 158678.0 1420.0 0.04 123318.0 -4940.0 -0.15 145985.0 -363.988816950994 -0.00896068900325586 -0.0692 -0.4596 3625325 CBKinase1_002275 CCOc1ccccc1NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B16 compound treatment 215982.0 58700.0 1.24 138840.0 10600.0 0.3 155747.0 9398.01118304901 0.224182836189027 1.0179 0.7845 3625326 CBKinase1_002276 Cc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B17 compound treatment 175511.0 18300.0 0.43 119903.0 -8350.0 -0.25 145563.0 -785.988816950994 -0.0193763541528559 0.0933 0.1869 1870562 CBKinase1_002277 CCNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc3CCCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B18 compound treatment 169711.0 12500.0 0.3 132901.0 4640.0 0.13 155278.0 8929.01118304901 0.213312730844364 0.3724 0.9533 3625327 CBKinase1_002278 COc1ccc(Cl)cc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B19 compound treatment 145549.0 -11700.0 -0.3 116779.0 -11500.0 -0.35 146729.0 380.011183049006 0.00933232828581688 -0.3705 -0.8027 3625328 CBKinase1_002279 Brc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B20 compound treatment 171612.0 14400.0 0.34 114671.0 -13600.0 -0.42 163238.0 16889.011183049 0.393527558985942 0.1853 0.2777 1355172 CBKinase1_002280 Clc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B21 compound treatment 168463.0 11200.0 0.27 128765.0 507.0 0.01 144304.0 -2044.98881695099 -0.0506231353312331 0.1353 0.4913 3625329 CBKinase1_002281 Fc1ccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)NC4CCS(=O)(=O)C4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B22 compound treatment 168351.0 11100.0 0.27 134666.0 6410.0 0.18 150517.0 4168.01118304901 0.101104383072787 0.3177 0.9377 1416829 CBKinase1_002282 Cc1cccc(C)c1NC(=O)C2CC=CCC2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B23 compound treatment 174808.0 17500.0 0.42 140065.0 11800.0 0.33 149182.0 2833.01118304901 0.0690188375141347 0.4692 0.8788 3625330 CBKinase1_002283 COc1cccc(OCCNS(=O)(=O)c2cccc(c2)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 B24 compound treatment 160653.0 3390.0 0.08 134932.0 6670.0 0.19 160347.0 13998.011183049 0.329110267619081 0.3475 0.8941 1733133 CBKinase1_002284 OCc1nc2ccccc2n1CCOc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C01 compound treatment 139201.0 -18100.0 -0.48 126045.0 -2210.0 -0.06 134813.0 -11535.988816951 -0.294827518096205 -0.4829 -0.8557 3625331 CBKinase1_002285 Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C02 compound treatment 163757.0 6500.0 0.16 126642.0 -1620.0 -0.05 143798.0 -2550.98881695099 -0.0632547793518114 0.028 0.1577 1439272 CBKinase1_002286 Cc1ccc(cc1)c2nn(CC(=O)Nc3ccc(C)cc3C)c(=O)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C03 compound treatment 166602.0 9340.0 0.23 135931.0 7670.0 0.22 147463.0 1114.01118304901 0.0272923183769233 0.2716 0.8633 3625332 CBKinase1_002287 CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C04 compound treatment 114167.0 -43100.0 -1.24 130259.0 2000.0 0.06 104877.0 -41471.988816951 -1.18145931128079 -1.3641 -0.7964 3625333 CBKinase1_002288 CC(=O)Nc1nonc1c2nc3ccccc3n2Cc4ccc(Cl)cc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C05 compound treatment 162262.0 5000.0 0.12 128444.0 186.0 0.01 132814.0 -13534.988816951 -0.348298397477167 -0.127 -0.3439 1208277 CBKinase1_002289 Brc1ccc2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C06 compound treatment 183233.0 26000.0 0.6 137621.0 9360.0 0.26 162189.0 15840.011183049 0.370287170045208 0.712 0.946 1624023 CBKinase1_002290 Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C07 compound treatment 174431.0 17200.0 0.41 145335.0 17100.0 0.47 160504.0 14155.011183049 0.332638347911898 0.6961 0.9909 3625334 CBKinase1_002291 Cc1ccccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C08 compound treatment 181677.0 24400.0 0.57 133333.0 5080.0 0.14 166316.0 19967.011183049 0.460859453778396 0.6768 0.9088 3625335 CBKinase1_002292 CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c3ccc(Cl)c(c3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C09 compound treatment 173643.0 16400.0 0.39 129745.0 1490.0 0.04 158345.0 11996.011183049 0.283816703035595 0.4134 0.8547 3625336 CBKinase1_002293 COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C10 compound treatment 159223.0 1960.0 0.05 138154.0 9900.0 0.28 162958.0 16609.011183049 0.387338958877584 0.4116 0.86 3625337 CBKinase1_002294 Cc1cc(Cl)ccc1NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C11 mock treatment 149926.0 -7330.0 -0.19 127285.0 -973.0 -0.03 142909.0 -3439.98881695099 -0.0855503426163609 -0.1738 -0.8367 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C12 mock treatment 166844.0 9580.0 0.23 142289.0 14000.0 0.39 165950.0 19601.011183049 0.4529195675616 0.619 0.9681 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C13 compound treatment 158420.0 1160.0 0.03 139048.0 10800.0 0.3 150052.0 3703.01118304901 0.0899599807390297 0.2424 0.7682 1713874 CBKinase1_002295 CC(=O)Nc1ccc(Nc2ncnc3n(ncc23)c4ccc(C)cc4C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C14 compound treatment 139393.0 -17900.0 -0.47 106920.0 -21300.0 -0.67 137645.0 -8703.98881695099 -0.220316420760756 -0.7881 -0.9262 1424628 CBKinase1_002296 NS(=O)(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C15 mock treatment 168622.0 11400.0 0.27 128987.0 729.0 0.02 148833.0 2484.01118304901 0.0605850356448993 0.2053 0.7298 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C16 mock treatment 115508.0 -41800.0 -1.19 124326.0 -3930.0 -0.12 106307.0 -40041.988816951 -1.13447556844295 -1.4115 -0.8547 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C17 compound treatment 176718.0 19500.0 0.46 123334.0 -4920.0 -0.15 140218.0 -6130.98881695099 -0.153849014296919 0.0916 0.1816 3625338 CBKinase1_002297 Clc1ccccc1c2nc(C#N)c(NCCCN3CCOCC3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C18 compound treatment 187825.0 30600.0 0.7 136162.0 7900.0 0.22 159762.0 13413.011183049 0.315933755117445 0.7138 0.895 3625339 CBKinase1_002298 CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C19 compound treatment 150930.0 -6330.0 -0.16 130655.0 2400.0 0.07 152870.0 6521.01118304901 0.156988128335902 0.0375 0.1594 3625340 CBKinase1_002299 CCOc1ccccc1OCC(=O)Nc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C20 compound treatment 178031.0 20800.0 0.49 133970.0 5710.0 0.16 163433.0 17084.011183049 0.397831159390446 0.6047 0.9309 3625341 CBKinase1_002300 COc1ccccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C21 compound treatment 168785.0 11500.0 0.28 130169.0 1910.0 0.06 153371.0 7022.01118304901 0.168778260155573 0.2896 0.8786 3625342 CBKinase1_002301 Cc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C22 compound treatment 159821.0 2560.0 0.06 142547.0 14300.0 0.39 158705.0 12356.011183049 0.292003346068049 0.4325 0.875 3625343 CBKinase1_002302 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)NC3CCCCC3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C23 compound treatment 160021.0 2760.0 0.07 136507.0 8250.0 0.23 156841.0 10492.011183049 0.249413502265166 0.3175 0.9135 3625344 CBKinase1_002303 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)NC3CCCCC3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 C24 compound treatment 168853.0 11600.0 0.28 144075.0 15800.0 0.43 155027.0 8678.01118304901 0.207481944109038 0.5313 0.9559 3625345 CBKinase1_002304 Cc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D01 compound treatment 143132.0 -14100.0 -0.37 130486.0 2230.0 0.06 100876.0 -45472.988816951 -1.31572833254259 -0.9353 -0.6838 3625346 CBKinase1_002305 COc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D02 compound treatment 149216.0 -8040.0 -0.21 131778.0 3520.0 0.1 134548.0 -11800.988816951 -0.301873792931768 -0.2348 -0.6197 3625347 CBKinase1_002306 CC(=O)Nc1ccccc1NC(=O)COc2cc(C)c(Br)c(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D03 compound treatment 172517.0 15300.0 0.36 135059.0 6800.0 0.19 155857.0 9508.01118304901 0.226727649822181 0.452 0.9621 1586995 CBKinase1_002307 Cc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2Cl)c3nc4ncccc4o3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D04 compound treatment 160812.0 3550.0 0.09 129855.0 1600.0 0.05 133338.0 -13010.988816951 -0.334210795578212 -0.1158 -0.3321 3625348 CBKinase1_002308 COc1cc2c(cc1NC(=O)CSc3ccccn3)oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D05 compound treatment 188713.0 31500.0 0.72 143946.0 15700.0 0.43 149230.0 2881.01118304901 0.0701772927710444 0.7023 0.8378 3625349 CBKinase1_002309 CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c2ccc(I)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D06 compound treatment 167606.0 10300.0 0.25 140358.0 12100.0 0.34 135701.0 -10647.988816951 -0.271308825415738 0.1818 0.3642 1983926 CBKinase1_002310 OC(C(CC(=O)O)C(=O)O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D07 compound treatment 185864.0 28600.0 0.66 135779.0 7520.0 0.21 150725.0 4376.01118304901 0.106078575968493 0.5628 0.8063 3625350 CBKinase1_002311 CS(=O)(=O)N(CC(=O)Nc1cccc(c1)[N+](=O)[O-])c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D08 compound treatment 151651.0 -5610.0 -0.14 118100.0 -10200.0 -0.31 122401.0 -23947.988816951 -0.639231738027054 -0.6282 -0.8688 3625351 CBKinase1_002312 O=C(NCc1ccco1)c2ccc3nc(c4cccs4)c(nc3c2)c5cccs5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D09 compound treatment 205675.0 48400.0 1.05 128209.0 -48.7 0.0 153634.0 7285.01118304901 0.174952385728093 0.7081 0.6634 3625352 CBKinase1_002313 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D10 compound treatment 201991.0 44700.0 0.98 154442.0 26200.0 0.69 146984.0 635.011183049006 0.0155816136790687 0.9759 0.8119 1322776 CBKinase1_002314 Cc1ccccc1OCC(=O)NCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D11 mock treatment 172767.0 15500.0 0.37 146776.0 18500.0 0.5 166609.0 20260.011183049 0.467202915330035 0.7732 0.9921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D12 mock treatment 172652.0 15400.0 0.37 149051.0 20800.0 0.56 157154.0 10805.011183049 0.256600104638939 0.6832 0.953 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D13 compound treatment 152349.0 -4910.0 -0.12 138025.0 9770.0 0.27 98702.0 -47646.988816951 -1.39047840178942 -0.7167 -0.5038 3625353 CBKinase1_002315 Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D14 compound treatment 144127.0 -13100.0 -0.34 127351.0 -907.0 -0.03 139962.0 -6386.98881695099 -0.160410687578985 -0.3049 -0.8066 3625354 CBKinase1_002316 Cc1ncc([N+](=O)[O-])n1CC(=O)Nc2ccc(F)c(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D15 mock treatment 163852.0 6590.0 0.16 131618.0 3360.0 0.1 134197.0 -12151.988816951 -0.311226523332918 -0.031 -0.0854 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D16 mock treatment 152866.0 -4390.0 -0.11 123337.0 -4920.0 -0.15 132468.0 -13880.988816951 -0.357628489999564 -0.3546 -0.8827 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D17 compound treatment 182974.0 25700.0 0.59 131363.0 3110.0 0.09 148909.0 2560.01118304901 0.0624232519135911 0.4309 0.7126 3625355 CBKinase1_002317 Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc3ccccc3c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D18 compound treatment 172305.0 15000.0 0.36 119954.0 -8300.0 -0.25 130190.0 -16158.988816951 -0.419617937345517 -0.1787 -0.2951 1436485 CBKinase1_002318 COc1cc(cc(OC)c1OC)C(=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D19 compound treatment 179727.0 22500.0 0.52 122125.0 -6130.0 -0.18 140516.0 -5832.98881695099 -0.146225002512553 0.1132 0.1972 3625356 CBKinase1_002319 COc1ccc(cc1OC)c2nnc(SCC(=O)c3ccc(cc3)c4ccccc4)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D20 compound treatment 193074.0 35800.0 0.81 142336.0 14100.0 0.39 139367.0 -6981.98881695099 -0.175705136236701 0.5878 0.645 1007509 CBKinase1_002320 OC(=O)CCCC(=O)Nc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D21 compound treatment 163221.0 5960.0 0.15 128928.0 670.0 0.02 127262.0 -19086.988816951 -0.500757348129966 -0.1936 -0.3709 3625357 CBKinase1_002321 Cc1cc(OCC(=O)NCc2ccco2)cc(C)c1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D22 compound treatment 185223.0 28000.0 0.64 145960.0 17700.0 0.48 135175.0 -11173.988816951 -0.285222690596677 0.4847 0.5685 3625358 CBKinase1_002322 Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D23 compound treatment 178463.0 21200.0 0.5 142634.0 14400.0 0.4 164735.0 18386.011183049 0.426433784664106 0.7617 0.9954 3625359 CBKinase1_002323 C=CCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 D24 compound treatment 179347.0 22100.0 0.52 152847.0 24600.0 0.65 162986.0 16637.011183049 0.387958300837634 0.8995 0.9788 3625360 CBKinase1_002324 Clc1cccc(NC(=O)C(=O)NCc2cccnc2)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E01 mock treatment 134183.0 -23100.0 -0.62 117000.0 -11300.0 -0.34 138136.0 -8212.98881695099 -0.207543287695371 -0.6744 -0.9151 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E02 mock treatment 132994.0 -24300.0 -0.65 108246.0 -20000.0 -0.63 127364.0 -18984.988816951 -0.497902604068951 -1.0276 -0.9934 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E03 compound treatment 119230.0 -38000.0 -1.07 96599.0 -31700.0 -1.04 111027.0 -35321.988816951 -0.983003216389112 -1.7898 -0.9993 1984077 CBKinase1_002325 COC(=O)Cc1cc(O)n(n1)c2nc3ccccc3s2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E04 compound treatment 149156.0 -8100.0 -0.21 127559.0 -699.0 -0.02 132509.0 -13839.988816951 -0.356521735441644 -0.3373 -0.8168 3625361 CBKinase1_002326 COc1ccc(CSCC(N)C(=O)O)cc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E05 compound treatment 133444.0 -23800.0 -0.64 120830.0 -7430.0 -0.22 128739.0 -17609.988816951 -0.459619033707538 -0.7634 -0.9319 3625362 CBKinase1_002327 Clc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E06 compound treatment 158170.0 909.0 0.02 132763.0 4510.0 0.13 142614.0 -3734.98881695099 -0.0929778839437842 0.0336 0.2098 3625363 CBKinase1_002328 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E07 compound treatment 166147.0 8890.0 0.22 134703.0 6450.0 0.18 149775.0 3426.01118304901 0.0833053198447544 0.2782 0.9437 3625364 CBKinase1_002329 Cn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E08 compound treatment 149677.0 -7580.0 -0.19 130142.0 1880.0 0.05 142276.0 -4072.98881695099 -0.101506019425395 -0.1391 -0.6172 3625365 CBKinase1_002330 COc1ccc(C)cc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E09 mock treatment 148135.0 -9130.0 -0.23 116611.0 -11600.0 -0.35 133074.0 -13274.988816951 -0.341302001209847 -0.5363 -0.9853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E10 mock treatment 170292.0 13000.0 0.31 127991.0 -267.0 -0.01 150657.0 4308.01118304901 0.104453132553533 0.2363 0.7168 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E11 compound treatment 163934.0 6670.0 0.16 129188.0 930.0 0.03 147360.0 1011.01118304901 0.0247772441648213 0.124 0.7418 1518251 CBKinase1_002331 CCc1c(C)sc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E12 compound treatment 171688.0 14400.0 0.34 143813.0 15600.0 0.43 164655.0 18306.011183049 0.424682926736411 0.6906 0.9954 1491827 CBKinase1_002332 Cn1nc(CC(=O)Nc2ccc(OC(=O)c3ccccc3)cc2)c4ccccc4c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E13 compound treatment 140508.0 -16800.0 -0.44 117413.0 -10800.0 -0.33 128317.0 -18031.988816951 -0.471329256367299 -0.7158 -0.9891 3625366 CBKinase1_002333 COc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccccc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E14 compound treatment 145005.0 -12300.0 -0.32 117053.0 -11200.0 -0.34 130000.0 -16348.988816951 -0.424832786963544 -0.6246 -0.9919 3625367 CBKinase1_002334 O=C(Nc1ccccc1C(=O)Nc2ccccc2C(=O)NCc3ccco3)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E15 compound treatment 150804.0 -6460.0 -0.16 128094.0 -164.0 0.0 134872.0 -11476.988816951 -0.29326046586393 -0.2669 -0.794 3625368 CBKinase1_002335 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2c(C)nn(c2C)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E16 compound treatment 154468.0 -2790.0 -0.07 130354.0 2100.0 0.06 142381.0 -3967.98881695099 -0.0988546919321804 -0.0628 -0.4634 1984236 CBKinase1_002336 Brc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E17 mock treatment 137152.0 -20100.0 -0.53 123295.0 -4960.0 -0.15 147483.0 1134.01118304901 0.0277804861032095 -0.3773 -0.6798 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E18 mock treatment 142567.0 -14700.0 -0.38 125207.0 -3050.0 -0.09 139450.0 -6898.98881695099 -0.173567948720216 -0.3735 -0.8674 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E19 compound treatment 159195.0 1930.0 0.05 133009.0 4750.0 0.14 149000.0 2651.01118304901 0.0646230800882635 0.1432 0.9089 3625369 CBKinase1_002337 Cc1ccc(NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E20 compound treatment 152755.0 -4510.0 -0.11 130075.0 1820.0 0.05 143835.0 -2513.98881695099 -0.0623296875580987 -0.0715 -0.5107 3625370 CBKinase1_002338 N#Cc1ccccc1CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E21 compound treatment 162592.0 5330.0 0.13 134375.0 6120.0 0.17 142255.0 -4093.98881695099 -0.102036507419058 0.1169 0.4866 3625371 CBKinase1_002339 COc1ccccc1n2c(N)cc(=O)nc2SCC(=O)Nc3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E22 compound treatment 147448.0 -9810.0 -0.25 127622.0 -636.0 -0.02 145356.0 -992.988816950994 -0.0244960377510934 -0.1705 -0.6708 3118134 CBKinase1_002340 Cc1cc(nn1Cc2ccc(o2)C(=O)NCc3ccco3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E23 compound treatment 164223.0 6960.0 0.17 133923.0 5670.0 0.16 156328.0 9979.01118304901 0.23760404896729 0.3283 0.9841 3625372 CBKinase1_002341 Fc1cc(Br)ccc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 E24 compound treatment 160421.0 3160.0 0.08 141036.0 12800.0 0.35 151466.0 5117.01118304901 0.123744991204121 0.3209 0.8378 3625373 CBKinase1_002342 [O-][N+](=O)c1cc(ccc1NCCNS(=O)(=O)c2ccc(Br)cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F01 mock treatment 154271.0 -2990.0 -0.08 116834.0 -11400.0 -0.35 137293.0 -9055.98881695099 -0.229499724743832 -0.376 -0.8903 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F02 mock treatment 154737.0 -2520.0 -0.06 113487.0 -14800.0 -0.45 142419.0 -3929.98881695099 -0.0978956205575697 -0.3552 -0.7579 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F03 compound treatment 156537.0 -724.0 -0.02 115764.0 -12500.0 -0.38 136627.0 -9721.98881695099 -0.246935113486764 -0.3727 -0.821 1723023 CBKinase1_002343 CCOC(=O)c1c(NC(=O)c2cccc(OC(=O)C)c2)scc1c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F04 compound treatment 341919.0 185000.0 2.96 154508.0 26300.0 0.69 211340.0 64991.011183049 1.31905358357989 2.8736 0.8661 3625374 CBKinase1_002344 O=C1CC(Cc2ccccc2)C(=O)N1CCCn3ccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F05 compound treatment 184933.0 27700.0 0.64 126581.0 -1680.0 -0.05 152891.0 6542.01118304901 0.157483085131201 0.4302 0.6542 3625375 CBKinase1_002345 CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c3ccc(I)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F06 compound treatment 160010.0 2750.0 0.07 137238.0 8980.0 0.25 154829.0 8480.01118304901 0.202875791682467 0.302 0.9131 3625376 CBKinase1_002346 COCCNC(=O)Nc1ccc2nc(c3ccccn3)c(nc2c1)c4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F07 compound treatment 163588.0 6330.0 0.15 126071.0 -2190.0 -0.06 139662.0 -6686.98881695099 -0.168114524138274 -0.0446 -0.188 3625377 CBKinase1_002347 COC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F08 compound treatment 172171.0 14900.0 0.36 135336.0 7080.0 0.2 158796.0 12447.011183049 0.29406982047515 0.4907 0.9754 3625378 CBKinase1_002348 Oc1ccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N3CCOCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F09 mock treatment 177226.0 20000.0 0.47 121363.0 -6890.0 -0.21 155690.0 9341.01118304901 0.222863461814596 0.2811 0.5031 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F10 mock treatment 174822.0 17600.0 0.42 131469.0 3210.0 0.09 150951.0 4602.01118304901 0.111475662353892 0.3576 0.8123 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F11 compound treatment 181323.0 24100.0 0.56 146932.0 18700.0 0.51 158645.0 12296.011183049 0.290640189947743 0.7832 0.9685 1918152 CBKinase1_002349 CC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F12 compound treatment 157224.0 -36.6 0.0 143217.0 15000.0 0.41 158077.0 11728.011183049 0.277710170507801 0.3972 0.8005 3625379 CBKinase1_002350 CCOc1ccc(NS(=O)(=O)c2cc(ccc2OC)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F13 compound treatment 157614.0 353.0 0.01 126300.0 -1960.0 -0.06 133290.0 -13058.988816951 -0.33549914594306 -0.2217 -0.6511 3625380 CBKinase1_002351 OCCCc1nnc(SCc2cccc(C#N)c2)n1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F14 compound treatment 160429.0 3170.0 0.08 122952.0 -5310.0 -0.16 144267.0 -2081.98881695099 -0.0515453611996792 -0.0753 -0.4115 3424756 CBKinase1_002352 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F15 compound treatment 152299.0 -4960.0 -0.13 111558.0 -16700.0 -0.52 143623.0 -2725.98881695099 -0.0676332866137379 -0.4102 -0.7646 3625381 CBKinase1_002353 COC(=O)c1ccccc1NC(=O)c2c(NC(=O)CN3CCCCCC3)sc4CCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F16 compound treatment 174198.0 16900.0 0.4 350612.0 222000.0 3.56 160988.0 14639.011183049 0.343493023685947 2.4856 0.6906 3625382 CBKinase1_002354 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccc(C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F17 mock treatment 151925.0 -5340.0 -0.14 106101.0 -22200.0 -0.7 139770.0 -6578.98881695099 -0.165339353036797 -0.5786 -0.789 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F18 mock treatment 153749.0 -3510.0 -0.09 124152.0 -4110.0 -0.12 159943.0 13594.011183049 0.320015734813676 0.0638 0.1804 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F19 compound treatment 161215.0 3950.0 0.1 126968.0 -1290.0 -0.04 148226.0 1877.01118304901 0.0458708359167506 0.061 0.5349 3625383 CBKinase1_002355 OCCNCC(=O)Nc1sc2CCCc2c1C(=O)Nc3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F20 compound treatment 175975.0 18700.0 0.44 134866.0 6610.0 0.19 161051.0 14702.011183049 0.344903520914612 0.5622 0.9516 3625384 CBKinase1_002356 COc1ccc(cc1Cl)N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F21 compound treatment 170592.0 13300.0 0.32 132871.0 4610.0 0.13 153185.0 6836.01118304901 0.164405496628055 0.3554 0.9287 1882538 CBKinase1_002357 Cc1ccc2ccc(C(Nc3ccccn3)c4c(F)cccc4Cl)c(O)c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F22 compound treatment 177769.0 20500.0 0.48 138657.0 10400.0 0.29 167735.0 21386.011183049 0.491475651828337 0.7295 0.9767 2085496 CBKinase1_002358 OC(=O)CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F23 compound treatment 168248.0 11000.0 0.27 138248.0 9990.0 0.28 153516.0 7167.01118304901 0.17218352923765 0.4139 0.9807 1443029 CBKinase1_002359 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)ncn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 F24 compound treatment 165850.0 8590.0 0.21 150953.0 22700.0 0.61 165085.0 18736.011183049 0.434083681322557 0.7218 0.9312 3039657 CBKinase1_002360 NC(=O)CSc1nnc(c2cccnc2)n1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G01 compound treatment 164968.0 7710.0 0.19 131509.0 3250.0 0.09 146737.0 388.011183049006 0.00952854289450257 0.1678 0.7993 3625385 CBKinase1_002361 O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc3cccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G02 compound treatment 165098.0 7840.0 0.19 138835.0 10600.0 0.3 142558.0 -3790.98881695099 -0.0943895040264255 0.2262 0.6213 1672720 CBKinase1_002362 COc1cccc(c1)C(=O)NC(c2ccc(C)cc2)c3cc(Cl)c4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G03 mock treatment 161169.0 3910.0 0.1 128945.0 687.0 0.02 133739.0 -12609.988816951 -0.323464328994827 -0.1196 -0.3539 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G04 mock treatment 125751.0 -31500.0 -0.87 139509.0 11300.0 0.31 112107.0 -34241.988816951 -0.949100453857529 -0.8693 -0.656 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G05 compound treatment 186656.0 29400.0 0.67 142215.0 14000.0 0.39 148410.0 2061.01118304901 0.0503372946762023 0.6399 0.8236 3209506 CBKinase1_002363 O=C(CSc1nc(c(C#N)c(=O)[nH]1)c2ccccc2)N3CCCc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G06 compound treatment 179997.0 22700.0 0.53 135150.0 6890.0 0.2 156025.0 9676.01118304901 0.23061085232295 0.552 0.9043 1313503 CBKinase1_002364 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(cc3)C(=O)N(C)C)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G07 compound treatment 180192.0 22900.0 0.53 140201.0 11900.0 0.33 148743.0 2394.01118304901 0.0584070258229564 0.534 0.845 3625386 CBKinase1_002365 COc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G08 compound treatment 174058.0 16800.0 0.4 132052.0 3790.0 0.11 158131.0 11782.011183049 0.278941418899809 0.4539 0.9105 1643749 CBKinase1_002366 COc1ccc(NC(=O)CCC(=O)c2ccc(cc2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G09 compound treatment 185353.0 28100.0 0.65 135165.0 6910.0 0.2 167220.0 20871.011183049 0.480394660583821 0.7629 0.9213 3625387 CBKinase1_002367 Cc1c(sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c12)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G10 compound treatment 174005.0 16700.0 0.4 138142.0 9880.0 0.28 149536.0 3187.01118304901 0.0775539693008548 0.4339 0.8849 3625388 CBKinase1_002368 Cc1ccc(Cl)cc1NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G11 compound treatment 170915.0 13700.0 0.33 144219.0 16000.0 0.44 158689.0 12340.011183049 0.291639887946608 0.6096 0.9848 3625389 CBKinase1_002369 Clc1cc(NC(=O)CSc2nc3ccccc3s2)ccc1N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G12 compound treatment 172161.0 14900.0 0.36 143040.0 14800.0 0.41 161022.0 14673.011183049 0.344254313102908 0.6388 0.9973 1099419 CBKinase1_002370 OC(=O)C(Cc1ccc(F)cc1)NC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G13 compound treatment 159085.0 1820.0 0.05 137705.0 9450.0 0.26 154615.0 8266.01118304901 0.19789089716473 0.2933 0.8789 3625390 CBKinase1_002371 Cc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G14 compound treatment 153944.0 -3320.0 -0.08 114560.0 -13700.0 -0.42 145552.0 -796.988816950994 -0.0196482392203354 -0.3016 -0.7049 3625391 CBKinase1_002372 CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1c3ccc(N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G15 compound treatment 194607.0 37300.0 0.84 138689.0 10400.0 0.29 166024.0 19675.011183049 0.454526333285069 0.9137 0.9176 2080554 CBKinase1_002373 CS(=O)(=O)N(CC(=O)O)Cc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G16 compound treatment 132234.0 -25000.0 -0.68 130905.0 2650.0 0.08 146411.0 62.0111830490059 0.00152446077798255 -0.3455 -0.5079 3625392 CBKinase1_002374 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G17 compound treatment 183947.0 26700.0 0.62 132410.0 4150.0 0.12 140079.0 -6269.98881695099 -0.15741039825324 0.3331 0.5153 3625393 CBKinase1_002375 CCC(Sc1ccccn1)C(=O)Nc2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G18 compound treatment 178254.0 21000.0 0.49 128352.0 94.3 0.0 145404.0 -944.988816950994 -0.023308243483146 0.2723 0.5526 3625394 CBKinase1_002376 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccc6ccccc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G19 mock treatment 168511.0 11300.0 0.27 128586.0 328.0 0.01 145078.0 -1270.98881695099 -0.0313827357971786 0.144 0.527 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G20 mock treatment 177281.0 20000.0 0.47 128016.0 -242.0 -0.01 151486.0 5137.01118304901 0.124220649395933 0.3394 0.6972 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G21 compound treatment 179402.0 22100.0 0.52 132032.0 3770.0 0.11 160449.0 14100.011183049 0.331402789278741 0.5524 0.8855 3625395 CBKinase1_002377 COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G22 compound treatment 177289.0 20000.0 0.47 146570.0 18300.0 0.5 146896.0 547.011183049006 0.0134261764241335 0.5668 0.8273 3625396 CBKinase1_002378 COc1ccc(Cl)cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G23 compound treatment 166343.0 9080.0 0.22 138129.0 9870.0 0.28 158835.0 12486.011183049 0.294955091351943 0.4571 0.9929 1292911 CBKinase1_002379 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4)c(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 G24 compound treatment 161299.0 4040.0 0.1 144825.0 16600.0 0.45 125849.0 -20499.988816951 -0.540516486956559 0.0068 0.0096 1985760 CBKinase1_002380 Oc1nc(CSc2nnc(c3cccnc3)n2c4ccccc4)nc5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H01 compound treatment 162493.0 5230.0 0.13 166644.0 38400.0 0.97 95519.0 -50829.988816951 -1.5022894144722 -0.2303 -0.1283 1524650 CBKinase1_002381 OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Cl)cc3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H02 compound treatment 153215.0 -4050.0 -0.1 131382.0 3120.0 0.09 140659.0 -5689.98881695099 -0.142571905899774 -0.0896 -0.4546 1874009 CBKinase1_002382 Cc1c(oc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NC5CCS(=O)(=O)C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H03 mock treatment 153646.0 -3610.0 -0.09 136376.0 8120.0 0.23 123247.0 -23101.988816951 -0.614785030207683 -0.2755 -0.4161 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H04 mock treatment 165032.0 7770.0 0.19 142324.0 14100.0 0.39 130744.0 -15604.988816951 -0.404451917502874 0.0998 0.1687 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H05 compound treatment 196742.0 39500.0 0.88 129895.0 1640.0 0.05 155876.0 9527.01118304901 0.22716702886997 0.6661 0.7324 3625397 CBKinase1_002383 COc1ccccc1n2nnnc2SCC(=O)Nc3ccccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H06 compound treatment 188379.0 31100.0 0.71 128794.0 536.0 0.02 141212.0 -5136.98881695099 -0.128477773786254 0.3442 0.4775 3625398 CBKinase1_002384 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc(cc2)C(=O)N)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H07 compound treatment 190900.0 33600.0 0.76 130128.0 1870.0 0.05 143215.0 -3133.98881695099 -0.0778612087504368 0.4257 0.5549 1616716 CBKinase1_002385 Cc1ccccc1NC(=O)CCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H08 compound treatment 184748.0 27500.0 0.63 133167.0 4910.0 0.14 137914.0 -8434.98881695099 -0.213313253602062 0.3229 0.4734 3625399 CBKinase1_002386 Cc1cccc(C)c1OCC(=O)Nc2cccc(c2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H09 compound treatment 195323.0 38100.0 0.85 143801.0 15500.0 0.43 149501.0 3152.01118304901 0.0767109731368601 0.7818 0.8187 3625400 CBKinase1_002387 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H10 compound treatment 194841.0 37600.0 0.84 145881.0 17600.0 0.48 153133.0 6784.01118304901 0.163182072643312 0.857 0.8725 3625401 CBKinase1_002388 CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H11 compound treatment 192866.0 35600.0 0.8 149952.0 21700.0 0.58 153806.0 7457.01118304901 0.178984609715963 0.9023 0.8963 1136830 CBKinase1_002389 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H12 compound treatment 172397.0 15100.0 0.36 147520.0 19300.0 0.52 161430.0 15081.011183049 0.353377238269056 0.7135 0.9827 3625402 CBKinase1_002390 [O-][N+](=O)c1cccc(OCC(=O)Nc2cccc(I)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H13 compound treatment 152501.0 -4760.0 -0.12 150907.0 22600.0 0.61 96811.0 -49537.988816951 -1.45655952120085 -0.5605 -0.3543 3625403 CBKinase1_002391 Clc1ccccc1NC(=O)CSc2nnc(c3ccccc3Cl)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H14 compound treatment 155252.0 -2010.0 -0.05 133307.0 5050.0 0.14 140941.0 -5407.98881695099 -0.135378144686743 -0.0242 -0.1188 1304338 CBKinase1_002392 CCc1ccc(cc1)N(CC(=O)NC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H15 compound treatment 158130.0 869.0 0.02 135513.0 7260.0 0.21 141918.0 -4430.98881695099 -0.110559737767143 0.067 0.2865 1870560 CBKinase1_002393 [O-][N+](=O)c1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H16 compound treatment 158080.0 819.0 0.02 125488.0 -2770.0 -0.08 128582.0 -17766.988816951 -0.46397162752479 -0.303 -0.6427 3625404 CBKinase1_002394 CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H17 compound treatment 182880.0 25600.0 0.59 125527.0 -2730.0 -0.08 142316.0 -4032.98881695099 -0.100495771323434 0.238 0.3924 3625405 CBKinase1_002395 [O-][N+](=O)c1ccccc1OCCCn2c(nc3ccccc3c2=O)c4ccc(Cl)cc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H18 compound treatment 190184.0 32900.0 0.75 111652.0 -16600.0 -0.51 142901.0 -3447.98881695099 -0.0857515754105717 0.0847 0.0931 1134104 CBKinase1_002396 COc1ccc(cc1Cl)N(CC(=O)Nc2ccccc2OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H19 mock treatment 173910.0 16600.0 0.4 128220.0 -37.7 0.0 135279.0 -11069.988816951 -0.282467690342697 0.0645 0.1327 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H20 mock treatment 172221.0 15000.0 0.36 127961.0 -297.0 -0.01 132373.0 -13975.988816951 -0.360194127448769 -0.0069 -0.0136 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H21 compound treatment 194113.0 36900.0 0.83 135659.0 7400.0 0.21 155210.0 8861.01118304901 0.211733993621308 0.7202 0.8197 3625406 CBKinase1_002397 COc1cc(cc(OC)c1OC)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H22 compound treatment 191849.0 34600.0 0.78 151066.0 22800.0 0.61 162184.0 15835.011183049 0.370176034242664 1.0167 0.9612 3625407 CBKinase1_002398 COc1ccc(cc1)N(Cc2cc3cc(C)ccc3nc2O)C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H23 compound treatment 186946.0 29700.0 0.68 152739.0 24500.0 0.65 151083.0 4734.01118304901 0.114624304827157 0.8342 0.8801 3625408 CBKinase1_002399 O=C(CSc1nnc(c2cccc3ccccc23)n1c4ccccc4)NC5CC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 H24 compound treatment 174744.0 17500.0 0.41 151165.0 22900.0 0.61 159867.0 13518.011183049 0.318302316650259 0.7765 0.9646 1848143 CBKinase1_002400 O=C(CSc1ccccn1)Nc2ccc(Oc3ccccc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I01 compound treatment 131082.0 -26200.0 -0.71 111574.0 -16700.0 -0.52 134633.0 -11715.988816951 -0.299612272368328 -0.8811 -0.9498 3625409 CBKinase1_002401 Cc1cc(Cl)ccc1NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I02 compound treatment 138439.0 -18800.0 -0.5 114392.0 -13900.0 -0.42 127633.0 -18715.988816951 -0.490383759738421 -0.8158 -0.9976 1341016 CBKinase1_002402 COc1ccc(I)cc1S(=O)(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I03 compound treatment 154129.0 -3130.0 -0.08 129852.0 1590.0 0.05 138527.0 -7821.98881695099 -0.197401913036952 -0.1329 -0.6113 3625410 CBKinase1_002403 COc1ccc(cc1NC(=O)Cn2nc(C)c3ccccc3c2=O)c4nn(C)c(=O)c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I04 compound treatment 158580.0 1320.0 0.03 125779.0 -2480.0 -0.07 135349.0 -10999.988816951 -0.280614466369479 -0.185 -0.6343 3625411 CBKinase1_002404 COc1ccc(OC)c(c1)N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I05 mock treatment 142406.0 -14900.0 -0.39 121051.0 -7210.0 -0.21 144649.0 -1699.98881695099 -0.0420348451585403 -0.3725 -0.8357 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I06 mock treatment 150545.0 -6720.0 -0.17 119610.0 -8650.0 -0.26 133165.0 -13183.988816951 -0.33885622615648 -0.4441 -0.9661 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I07 compound treatment 159092.0 1830.0 0.05 126823.0 -1430.0 -0.04 142722.0 -3626.98881695099 -0.0902569580763605 -0.0501 -0.4576 3625412 CBKinase1_002405 CC1=CCC(C(C1)C(=O)Nc2ccccc2NC(=O)c3ccc(cc3)C(F)(F)F)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I08 compound treatment 163818.0 6560.0 0.16 132826.0 4570.0 0.13 133244.0 -13104.988816951 -0.336734215064186 -0.0266 -0.0672 3625413 CBKinase1_002406 CS(=O)(=O)N(CC(=O)Nc1cccnc1)c2cccc(Br)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I09 compound treatment 164117.0 6860.0 0.17 137551.0 9290.0 0.26 150660.0 4311.01118304901 0.104524858340987 0.3076 0.9405 3625414 CBKinase1_002407 NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I10 compound treatment 171561.0 14300.0 0.34 140685.0 12400.0 0.34 157721.0 11372.011183049 0.269582576225696 0.552 0.9941 3625415 CBKinase1_002408 O=C(NCc1cccnc1)C2COc3ccccc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I11 compound treatment 162427.0 5170.0 0.13 128412.0 154.0 0.0 155137.0 8788.01118304901 0.210038413613525 0.1971 0.8031 3625416 CBKinase1_002409 COc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(cc1OC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I12 compound treatment 160948.0 3690.0 0.09 136553.0 8300.0 0.23 155299.0 8950.01118304901 0.213800144270379 0.3108 0.9434 1145895 CBKinase1_002410 COC(=O)c1ccccc1NC(=O)C(C)Oc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I13 compound treatment 120605.0 -36700.0 -1.03 111368.0 -16900.0 -0.52 132534.0 -13814.988816951 -0.355847039049046 -1.1024 -0.9118 3625417 CBKinase1_002411 FC(F)(F)c1ccc(N2CCOCC2)c(NC(=O)COc3ccc(Cl)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I14 compound treatment 142123.0 -15100.0 -0.4 130301.0 2040.0 0.06 144092.0 -2256.98881695099 -0.0559102985403635 -0.2269 -0.5614 3625418 CBKinase1_002412 CCOc1ccc(NC(=O)C(C)Sc2nnnn2c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I15 compound treatment 155533.0 -1730.0 -0.04 133469.0 5210.0 0.15 139675.0 -6673.98881695099 -0.167780369052002 -0.0362 -0.1588 3625419 CBKinase1_002413 COc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(cc1OC)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I16 compound treatment 154502.0 -2760.0 -0.07 129694.0 1440.0 0.04 146449.0 100.011183049006 0.00245833288524587 -0.0147 -0.1818 3625420 CBKinase1_002414 CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I17 compound treatment 152037.0 -5220.0 -0.13 127929.0 -329.0 -0.01 153856.0 7507.01118304901 0.180155937332702 0.0221 0.0985 3625421 CBKinase1_002415 O=C(CSc1nc2sc3CCCCc3c2c(=O)[nH]1)N(c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I18 compound treatment 161040.0 3780.0 0.09 132026.0 3770.0 0.11 161929.0 15580.011183049 0.364503537601356 0.3265 0.8343 1407895 CBKinase1_002416 CC1=C(C(c2ccccn2)n3ncnc3N1)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I19 compound treatment 147068.0 -10200.0 -0.26 126307.0 -1950.0 -0.06 148861.0 2512.01118304901 0.0612623788572122 -0.1491 -0.5412 3625422 CBKinase1_002417 Fc1ccc(cc1)n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I20 compound treatment 144297.0 -13000.0 -0.34 125100.0 -3160.0 -0.09 157731.0 11382.011183049 0.26981112807845 -0.0922 -0.2088 3625423 CBKinase1_002418 COC(=O)c1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I21 mock treatment 158670.0 1410.0 0.04 132630.0 4370.0 0.12 152250.0 5901.01118304901 0.142345055467471 0.1745 0.9061 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I22 mock treatment 178183.0 20900.0 0.49 127956.0 -302.0 -0.01 154614.0 8265.01118304901 0.197867587325233 0.3924 0.7417 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I23 compound treatment 161439.0 4180.0 0.1 130810.0 2550.0 0.07 151493.0 5144.01118304901 0.124387115294715 0.1736 0.9789 3625424 CBKinase1_002419 Cc1cccc(NC(=O)c2ccccc2NC(=O)COc3ccccc3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 I24 compound treatment 157715.0 454.0 0.01 116564.0 -11700.0 -0.35 143785.0 -2563.98881695099 -0.0635798654149831 -0.2351 -0.6517 3625425 CBKinase1_002420 Cc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J01 compound treatment 146501.0 -10800.0 -0.28 122359.0 -5900.0 -0.18 139054.0 -7294.98881695099 -0.183775407146535 -0.3674 -0.9769 3023735 CBKinase1_002421 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J02 compound treatment 153665.0 -3600.0 -0.09 126598.0 -1660.0 -0.05 148616.0 2267.01118304901 0.0553314427841441 -0.0484 -0.4145 3625426 CBKinase1_002422 O=C(Nc1cccc(CCc2ccccn2)c1)c3ccccc3Sc4ccccc4C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J03 compound treatment 155526.0 -1730.0 -0.04 116200.0 -12100.0 -0.37 141664.0 -4684.98881695099 -0.116996444779193 -0.3043 -0.7858 1686773 CBKinase1_002423 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J04 compound treatment 160998.0 3740.0 0.09 128253.0 -4.73 0.0 146733.0 384.011183049006 0.0094304368754403 0.0586 0.6323 3625427 CBKinase1_002424 CN(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J05 mock treatment 150580.0 -6680.0 -0.17 112441.0 -15800.0 -0.49 141686.0 -4662.98881695099 -0.11643850308373 -0.4472 -0.8441 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J06 mock treatment 152311.0 -4950.0 -0.13 135130.0 6870.0 0.19 156569.0 10220.011183049 0.24315672945944 0.1803 0.5371 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J07 compound treatment 174179.0 16900.0 0.4 131156.0 2900.0 0.08 152534.0 6185.01118304901 0.149059754479941 0.3658 0.8388 3625428 CBKinase1_002425 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J08 compound treatment 178546.0 21300.0 0.5 136063.0 7810.0 0.22 158635.0 12286.011183049 0.290412947360018 0.5826 0.9434 3625429 CBKinase1_002426 Cc1ccc(cc1NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N3CCOCC3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J09 compound treatment 169854.0 12600.0 0.3 136905.0 8650.0 0.24 166294.0 19945.011183049 0.460382694510487 0.5808 0.9646 3625430 CBKinase1_002427 Oc1ccccc1C(=O)CC2(O)C(=O)N(Cc3ccccc3)c4ccc(Br)cc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J10 compound treatment 184533.0 27300.0 0.63 141586.0 13300.0 0.37 157265.0 10916.011183049 0.259145300662749 0.725 0.938 3625431 CBKinase1_002428 Cc1ccccc1NC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc3cc(ccc3C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J11 compound treatment 152663.0 -4600.0 -0.12 135919.0 7660.0 0.22 159230.0 12881.011183049 0.30390911050999 0.2331 0.5967 1467705 CBKinase1_002429 Cc1ccc(NC(=O)CCC(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J12 compound treatment 160890.0 3630.0 0.09 145247.0 17000.0 0.46 166632.0 20283.011183049 0.467700385994405 0.5894 0.8868 3625432 CBKinase1_002430 Cc1ccc(cc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3)S(=O)(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J13 compound treatment 158960.0 1700.0 0.04 113594.0 -14700.0 -0.45 139254.0 -7094.98881695099 -0.178616721882187 -0.3388 -0.6966 1485560 CBKinase1_002431 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)ncn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J14 compound treatment 142337.0 -14900.0 -0.39 121905.0 -6350.0 -0.19 129142.0 -17206.988816951 -0.44846837070888 -0.5932 -0.9511 1213746 CBKinase1_002432 COc1cc(Cl)c(C)cc1NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J15 compound treatment 147011.0 -10200.0 -0.26 131429.0 3170.0 0.09 127379.0 -18969.988816951 -0.497482962028006 -0.3871 -0.6785 3625433 CBKinase1_002433 Clc1ccc(cc1)n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc4ccccc4c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J16 compound treatment 147313.0 -9950.0 -0.26 129621.0 1360.0 0.04 138391.0 -7957.98881695099 -0.200926308114825 -0.241 -0.7354 3625434 CBKinase1_002434 Cc1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J17 compound treatment 144429.0 -12800.0 -0.33 118073.0 -10200.0 -0.31 141061.0 -5287.98881695099 -0.132321086512565 -0.4462 -0.9449 1874008 CBKinase1_002435 Cc1c(oc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NCc5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J18 compound treatment 182689.0 25400.0 0.59 131744.0 3490.0 0.1 149129.0 2780.01118304901 0.0677392904166846 0.4367 0.7266 3625435 CBKinase1_002436 Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N4CCOCC4)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J19 compound treatment 163560.0 6300.0 0.15 131452.0 3190.0 0.09 154607.0 8258.01118304901 0.197704414293915 0.256 0.9593 3625436 CBKinase1_002437 COc1ccc(O)c(c1)C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J20 compound treatment 163298.0 6040.0 0.15 125774.0 -2480.0 -0.07 147859.0 1510.01118304901 0.0369461842236016 0.0647 0.383 1725739 CBKinase1_002438 CCOc1ccc(NC(=O)CSc2ncccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J21 mock treatment 157184.0 -76.6 0.0 132664.0 4410.0 0.13 140607.0 -5741.98881695099 -0.143899899597624 -0.0115 -0.0604 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J22 mock treatment 171075.0 13800.0 0.33 132062.0 3800.0 0.11 156334.0 9985.01118304901 0.237742392740839 0.391 0.9276 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J23 compound treatment 161555.0 4290.0 0.11 128676.0 418.0 0.01 150776.0 4427.01118304901 0.107297190354842 0.13 0.8602 3625437 CBKinase1_002439 Fc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 J24 compound treatment 170877.0 13600.0 0.33 139713.0 11500.0 0.32 159218.0 12869.011183049 0.303637415926117 0.5477 0.9996 2072988 CBKinase1_002440 [O-][N+](=O)c1cc(ccc1NCCNS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K01 compound treatment 155442.0 -1820.0 -0.05 122061.0 -6200.0 -0.18 151041.0 4692.01118304901 0.113622754740163 -0.067 -0.3032 3625438 CBKinase1_002441 COC(=O)CSc1nnc(C2COc3ccccc3O2)n1c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K02 compound treatment 171796.0 14500.0 0.35 134493.0 6240.0 0.18 154182.0 7833.01118304901 0.187783838747497 0.411 0.9502 1250099 CBKinase1_002442 Cc1c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K03 compound treatment 153564.0 -3700.0 -0.09 136688.0 8430.0 0.24 156927.0 10578.011183049 0.251389510826258 0.2283 0.6376 1624830 CBKinase1_002443 Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K04 compound treatment 149074.0 -8190.0 -0.21 139411.0 11200.0 0.31 157551.0 11202.011183049 0.265694991959489 0.2119 0.4613 1637495 CBKinase1_002444 OC(CN1c2ccccc2Sc3ccccc13)Cn4nnc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K05 compound treatment 170376.0 13100.0 0.31 134472.0 6210.0 0.18 153160.0 6811.01118304901 0.163817362830983 0.378 0.9543 3625439 CBKinase1_002445 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)CSc4nnc[nH]4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K06 compound treatment 181587.0 24300.0 0.56 138232.0 9970.0 0.28 145904.0 -444.988816950994 -0.0109576646270746 0.481 0.7632 1611779 CBKinase1_002446 COc1ccc(cc1)C(=O)NC(c2ccccc2Cl)c3cc(Cl)c4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K07 mock treatment 164775.0 7510.0 0.18 125154.0 -3100.0 -0.09 154666.0 8317.01118304901 0.199079502256332 0.1681 0.5888 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K08 mock treatment 174400.0 17100.0 0.41 129314.0 1060.0 0.03 155454.0 9105.01118304901 0.217395710205786 0.3777 0.8179 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K09 compound treatment 178980.0 21700.0 0.51 130640.0 2380.0 0.07 134016.0 -12332.988816951 -0.316058257605609 0.1505 0.2498 3625440 CBKinase1_002447 CCc1ccc(NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K10 compound treatment 182592.0 25300.0 0.59 145008.0 16800.0 0.46 158325.0 11976.011183049 0.283361346670569 0.7665 0.9628 1191034 CBKinase1_002448 COc1cccc(c1)C(=O)NC(c2ccc(Cl)cc2)c3c(O)ccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K11 compound treatment 167441.0 10200.0 0.25 135278.0 7020.0 0.2 159720.0 13371.011183049 0.314985895175909 0.4387 0.9827 1118385 CBKinase1_002449 Cc1c(Nc2ncnc3n(ncc23)c4ccccc4)c(=O)n(c5ccccc5)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K12 compound treatment 172579.0 15300.0 0.37 146160.0 17900.0 0.49 166478.0 20129.011183049 0.464368163122102 0.7601 0.9928 1399580 CBKinase1_002450 COc1ccc(cc1C(=O)O)S(=O)(=O)Nc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K13 compound treatment 139815.0 -17400.0 -0.46 106092.0 -22200.0 -0.7 126173.0 -20175.988816951 -0.531364556351982 -0.9774 -0.9842 1640992 CBKinase1_002451 COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K14 compound treatment 164075.0 6810.0 0.17 115836.0 -12400.0 -0.38 143239.0 -3109.98881695099 -0.0772587997688766 -0.1668 -0.3968 3625441 CBKinase1_002452 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K15 mock treatment 153526.0 -3730.0 -0.09 112277.0 -16000.0 -0.49 141259.0 -5089.98881695099 -0.127282302651963 -0.4128 -0.7965 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K16 mock treatment 174543.0 17300.0 0.41 116060.0 -12200.0 -0.37 150534.0 4185.01118304901 0.101511178486484 0.0808 0.1439 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K17 compound treatment 156259.0 -1000.0 -0.03 125976.0 -2280.0 -0.07 138737.0 -7611.98881695099 -0.191966187342337 -0.1639 -0.8001 3625442 CBKinase1_002453 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K18 compound treatment 143574.0 -13700.0 -0.36 116346.0 -11900.0 -0.36 147743.0 1394.01118304901 0.0341208679069363 -0.395 -0.7759 3625443 CBKinase1_002454 CCOc1ccccc1OCC(=O)Nc2sc3CC(C)CCc3c2C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K19 compound treatment 182450.0 25200.0 0.58 132898.0 4640.0 0.13 160267.0 13918.011183049 0.327311190491565 0.6023 0.8831 3625444 CBKinase1_002455 COc1cc(NC(=O)CSc2ccccc2)c(cc1OC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K20 compound treatment 173180.0 15900.0 0.38 133071.0 4810.0 0.14 159537.0 13188.011183049 0.310853027636617 0.4774 0.9382 3625445 CBKinase1_002456 N#Cc1nc(oc1NCCCN2CCOCC2)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K21 compound treatment 168234.0 11000.0 0.26 135496.0 7240.0 0.2 157636.0 11287.011183049 0.267639304352853 0.4255 0.9931 3625446 CBKinase1_002457 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K22 compound treatment 184250.0 27000.0 0.62 135835.0 7580.0 0.21 169137.0 22788.011183049 0.521466710149376 0.7837 0.9336 3625447 CBKinase1_002458 COc1ccc(CC(=O)Nc2cccc(c2)C(=O)Nc3ccccc3C(=O)O)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K23 mock treatment 162341.0 5080.0 0.12 131899.0 3640.0 0.1 156487.0 10138.011183049 0.241268385455957 0.2715 0.9333 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 K24 mock treatment 163170.0 5910.0 0.14 139334.0 11100.0 0.31 159375.0 13026.011183049 0.307190473579545 0.4392 0.9569 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L01 compound treatment 163687.0 6430.0 0.16 138957.0 10700.0 0.3 91414.0 -54934.988816951 -1.65081237949805 -0.6899 -0.4095 1576788 CBKinase1_002459 Clc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L02 compound treatment 160743.0 3480.0 0.09 129549.0 1290.0 0.04 139052.0 -7296.98881695099 -0.183827029122335 -0.035 -0.1695 3625448 CBKinase1_002460 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(c3)C(F)(F)F)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L03 compound treatment 161685.0 4420.0 0.11 130605.0 2350.0 0.07 142513.0 -3835.98881695099 -0.0955242227465513 0.0467 0.2923 3625449 CBKinase1_002461 COc1cc(OC)cc(c1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L04 compound treatment 151562.0 -5700.0 -0.14 137615.0 9360.0 0.26 124729.0 -21619.988816951 -0.572315587936433 -0.2624 -0.4062 1152992 CBKinase1_002462 COc1ccc(cc1OC)C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L05 compound treatment 172075.0 14800.0 0.35 142728.0 14500.0 0.4 137249.0 -9099.98881695099 -0.230649180429802 0.301 0.5186 3625450 CBKinase1_002463 Cc1cccc(N(CC(=O)Nc2cccc(c2)[N+](=O)[O-])S(=O)(=O)C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L06 compound treatment 180681.0 23400.0 0.55 132677.0 4420.0 0.13 125974.0 -20374.988816951 -0.53698315712564 0.0777 0.1001 1877358 CBKinase1_002464 CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L07 mock treatment 168761.0 11500.0 0.28 128336.0 78.3 0.0 123488.0 -22860.988816951 -0.607848026520048 -0.1896 -0.2838 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L08 mock treatment 174014.0 16800.0 0.4 126196.0 -2060.0 -0.06 133781.0 -12567.988816951 -0.32234047910865 0.0086 0.0167 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L09 compound treatment 199652.0 42400.0 0.94 139992.0 11700.0 0.33 142191.0 -4157.98881695099 -0.103653690469711 0.6694 0.6711 1264271 CBKinase1_002465 COc1cccc(c1)N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L10 compound treatment 174180.0 16900.0 0.4 147815.0 19600.0 0.53 151921.0 5572.01118304901 0.134551085190159 0.6148 0.9075 3625451 CBKinase1_002466 CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L11 compound treatment 184159.0 26900.0 0.62 148927.0 20700.0 0.56 163230.0 16881.011183049 0.393350890351803 0.9067 0.9837 3625452 CBKinase1_002467 CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L12 compound treatment 182079.0 24800.0 0.58 154193.0 25900.0 0.69 161895.0 15546.011183049 0.363746526670126 0.9386 0.9708 3625453 CBKinase1_002468 CC1CCN(CC1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L13 compound treatment 132750.0 -24500.0 -0.66 127091.0 -1170.0 -0.03 141736.0 -4612.98881695099 -0.115170758416307 -0.4678 -0.6963 3625454 CBKinase1_002469 Cc1ccc(C)c(c1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L14 compound treatment 143561.0 -13700.0 -0.36 123322.0 -4940.0 -0.15 148664.0 2315.01118304901 0.056494166510223 -0.2576 -0.6613 3625455 CBKinase1_002470 COc1ccc(cc1NC(=O)COc2ccc(cc2)C(C)(C)C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L15 mock treatment 151405.0 -5860.0 -0.15 129919.0 1660.0 0.05 151305.0 4956.01118304901 0.119913710547945 0.011 0.056 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L16 mock treatment 157062.0 -199.0 0.0 138226.0 9970.0 0.28 149270.0 2921.01118304901 0.0711423964843815 0.1993 0.6921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L17 compound treatment 158203.0 942.0 0.02 134518.0 6260.0 0.18 145161.0 -1187.98881695099 -0.0293253145169907 0.0991 0.5461 3625456 CBKinase1_002471 CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L18 compound treatment 180341.0 23100.0 0.54 128452.0 194.0 0.01 147823.0 1474.01118304901 0.0360695907418255 0.3346 0.6207 1522182 CBKinase1_002472 CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L19 compound treatment 154507.0 -2750.0 -0.07 129259.0 1000.0 0.03 155950.0 9601.01118304901 0.228877790487419 0.1089 0.452 3625457 CBKinase1_002473 COc1ccc(cc1)c2nn(cc2C3NC(=O)NC(=C3C(=O)OCc4ccccc4)C)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L20 compound treatment 184279.0 27000.0 0.62 132348.0 4090.0 0.12 151743.0 5394.01118304901 0.1303274120535 0.5023 0.7765 3625458 CBKinase1_002474 CC(=O)c1cccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L21 compound treatment 189870.0 32600.0 0.74 136105.0 7850.0 0.22 152451.0 6102.01118304901 0.147098625303099 0.6399 0.8139 3625459 CBKinase1_002475 Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L22 compound treatment 186638.0 29400.0 0.67 140164.0 11900.0 0.33 161436.0 15087.011183049 0.353511226346102 0.7835 0.9453 3625460 CBKinase1_002476 Oc1nc2ccccc2cc1CN(C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L23 mock treatment 162442.0 5180.0 0.13 139132.0 10900.0 0.3 160558.0 14209.011183049 0.333851029725279 0.4413 0.9417 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 L24 mock treatment 174352.0 17100.0 0.41 137239.0 8980.0 0.25 165741.0 19392.011183049 0.448377608876495 0.6384 0.9749 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M01 compound treatment 119092.0 -38200.0 -1.08 109872.0 -18400.0 -0.57 137038.0 -9310.98881695099 -0.236166116956025 -1.0899 -0.8762 3625461 CBKinase1_002477 CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2c4ccc(C)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M02 compound treatment 136540.0 -20700.0 -0.55 122283.0 -5970.0 -0.18 138224.0 -8124.98881695099 -0.205258491585758 -0.5395 -0.8774 3625462 CBKinase1_002478 COc1ccc2cc(ccc2c1)S(=O)(=O)NCCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M03 compound treatment 146276.0 -11000.0 -0.28 133226.0 4970.0 0.14 138831.0 -7517.98881695099 -0.189535548411447 -0.1914 -0.5183 3625463 CBKinase1_002479 CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M04 compound treatment 147190.0 -10100.0 -0.26 127586.0 -672.0 -0.02 151313.0 4964.01118304901 0.12010417855532 -0.0916 -0.3198 1316116 CBKinase1_002480 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M05 compound treatment 154615.0 -2650.0 -0.07 128903.0 645.0 0.02 151129.0 4780.01118304901 0.115720929512271 0.0392 0.2908 3625464 CBKinase1_002481 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)Nc3ccccc3F)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M06 compound treatment 160308.0 3050.0 0.08 129680.0 1420.0 0.04 154302.0 7953.01118304901 0.190587664629923 0.1772 0.848 1163026 CBKinase1_002482 Cc1cc(C)cc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4o3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M07 compound treatment 129963.0 -27300.0 -0.74 120315.0 -7940.0 -0.24 136968.0 -9380.98881695099 -0.237998127555498 -0.7036 -0.8627 3625465 CBKinase1_002483 COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M08 compound treatment 144985.0 -12300.0 -0.32 127502.0 -756.0 -0.02 166758.0 20409.011183049 0.470424421292748 0.0752 0.1324 3625466 CBKinase1_002484 CS(=O)(=O)N(CC(=O)Nc1ccccc1F)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M09 mock treatment 160361.0 3100.0 0.08 137081.0 8820.0 0.25 153131.0 6782.01118304901 0.163135009744126 0.2816 0.9186 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M10 mock treatment 175658.0 18400.0 0.43 134575.0 6320.0 0.18 151143.0 4794.01118304901 0.11605462031192 0.4213 0.8702 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M11 compound treatment 163390.0 6130.0 0.15 138644.0 10400.0 0.29 154001.0 7652.01118304901 0.183550674420236 0.3602 0.9611 3625467 CBKinase1_002485 Cc1cccc(NC(=O)Cn2cnc3sc(cc3c2=O)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M12 compound treatment 148399.0 -8860.0 -0.23 118287.0 -9970.0 -0.3 141238.0 -5110.98881695099 -0.127816402903202 -0.3785 -0.9513 3625468 CBKinase1_002486 CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M13 mock treatment 126510.0 -30800.0 -0.85 112241.0 -16000.0 -0.49 129931.0 -16417.988816951 -0.426728313419453 -1.0209 -0.9545 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M14 mock treatment 117167.0 -40100.0 -1.14 124507.0 -3750.0 -0.11 133855.0 -12493.988816951 -0.320361152490499 -0.9071 -0.7625 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M15 compound treatment 140201.0 -17100.0 -0.45 126016.0 -2240.0 -0.07 142620.0 -3728.98881695099 -0.0928266701201022 -0.3507 -0.7572 3625469 CBKinase1_002487 CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M16 compound treatment 143963.0 -13300.0 -0.35 126671.0 -1590.0 -0.05 152605.0 6256.01118304901 0.15073651864714 -0.1393 -0.3667 3625470 CBKinase1_002488 Clc1ccc(NC(=O)CSc2nnc(c3cccnc3)n2C4CCCCC4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M17 compound treatment 148190.0 -9070.0 -0.23 123480.0 -4780.0 -0.14 142144.0 -4204.98881695099 -0.104841748446484 -0.2764 -0.9476 3625471 CBKinase1_002489 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3[nH]2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M18 compound treatment 168279.0 11000.0 0.27 133286.0 5030.0 0.14 150713.0 4364.01118304901 0.105791784863321 0.2973 0.929 3625472 CBKinase1_002490 COc1ccc(cc1CSc2nnc(c3ccc(NC(=O)C)cc3)n2C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M19 compound treatment 136281.0 -21000.0 -0.56 124063.0 -4190.0 -0.12 142591.0 -3757.98881695099 -0.0935575928435199 -0.4483 -0.7725 1587080 CBKinase1_002491 Clc1cc(Cl)c(cc1C(=O)NCC2CCCO2)S(=O)(=O)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M20 compound treatment 141968.0 -15300.0 -0.4 130357.0 2100.0 0.06 165658.0 19309.011183049 0.446572251809555 0.0617 0.1024 3625473 CBKinase1_002492 Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M21 compound treatment 160070.0 2810.0 0.07 134507.0 6250.0 0.18 147941.0 1592.01118304901 0.0389421011104566 0.1649 0.8488 3625474 CBKinase1_002493 [O-][N+](=O)c1ccc(NCCNS(=O)(=O)c2ccc(Br)cc2)c(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M22 compound treatment 182364.0 25100.0 0.58 137319.0 9060.0 0.25 155754.0 9405.01118304901 0.224344831748986 0.6123 0.9092 3625475 CBKinase1_002494 COc1ccc(NC(=O)c2ccco2)c(NC(=O)CSc3ccc(Cl)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M23 compound treatment 172217.0 15000.0 0.36 133476.0 5220.0 0.15 152452.0 6103.01118304901 0.147122259580225 0.3767 0.9109 3625476 CBKinase1_002495 Brc1ccccc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 M24 compound treatment 174707.0 17400.0 0.41 127756.0 -502.0 -0.01 144405.0 -1943.98881695099 -0.0481068556622898 0.2024 0.4862 3625477 CBKinase1_002496 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)Nc4ccc(Oc5ccccc5)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N01 compound treatment 147237.0 -10000.0 -0.26 120072.0 -8190.0 -0.25 135340.0 -11008.988816951 -0.28085268833048 -0.4526 -0.9984 3625478 CBKinase1_002497 CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N02 compound treatment 148531.0 -8730.0 -0.22 119607.0 -8650.0 -0.26 129147.0 -17201.988816951 -0.448330222734598 -0.5378 -0.9532 3625479 CBKinase1_002498 COc1cc(NC(=O)COc2ccc(Br)cc2C)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N03 compound treatment 145538.0 -11700.0 -0.3 130487.0 2230.0 0.06 128893.0 -17455.988816951 -0.455354266290979 -0.4009 -0.7279 1174083 CBKinase1_002499 COc1ccccc1NC(=O)CN(c2ccccc2OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N04 compound treatment 154269.0 -2990.0 -0.08 134489.0 6230.0 0.18 126314.0 -20034.988816951 -0.52738833290838 -0.2459 -0.4381 3625480 CBKinase1_002500 COc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)N(CC=C)c3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N05 compound treatment 147171.0 -10100.0 -0.26 119100.0 -9160.0 -0.28 144403.0 -1945.98881695099 -0.0481566666861144 -0.3366 -0.8825 3625481 CBKinase1_002501 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)c2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N06 compound treatment 164515.0 7250.0 0.18 130171.0 1910.0 0.06 151576.0 5227.01118304901 0.126360353603773 0.207 0.9225 3625482 CBKinase1_002502 CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N07 compound treatment 160754.0 3490.0 0.09 121788.0 -6470.0 -0.19 143798.0 -2550.98881695099 -0.0632547793518114 -0.0979 -0.4445 3625483 CBKinase1_002503 O=C(CSc1ncc2cc3ccccc3nc2c1C#N)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N08 compound treatment 159357.0 2100.0 0.05 122029.0 -6230.0 -0.19 147458.0 1109.01118304901 0.0271702664792452 -0.0612 -0.3151 3625484 CBKinase1_002504 Cc1ccccc1NC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc3cccc(c3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N09 mock treatment 173382.0 16100.0 0.38 131748.0 3490.0 0.1 151566.0 5217.01118304901 0.126122669895948 0.3518 0.8464 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N10 mock treatment 165566.0 8310.0 0.2 131743.0 3490.0 0.1 155445.0 9096.01118304901 0.217187032140905 0.2997 0.9575 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N11 compound treatment 162687.0 5430.0 0.13 131582.0 3320.0 0.1 150761.0 4412.01118304901 0.106938816000984 0.1936 0.9901 3625485 CBKinase1_002505 Cc1ccc(cc1)N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N12 compound treatment 169736.0 12500.0 0.3 139131.0 10900.0 0.3 167807.0 21458.011183049 0.493022074534134 0.6328 0.9708 3625486 CBKinase1_002506 CN(CC(=O)Nc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N13 mock treatment 154739.0 -2520.0 -0.06 110352.0 -17900.0 -0.56 134331.0 -12017.988816951 -0.307653305962306 -0.5359 -0.8379 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N14 mock treatment 140727.0 -16500.0 -0.43 114367.0 -13900.0 -0.43 125783.0 -20565.988816951 -0.542383350019177 -0.8095 -0.9936 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N15 compound treatment 147207.0 -10100.0 -0.26 117143.0 -11100.0 -0.34 124411.0 -21937.988816951 -0.581390594285301 -0.6794 -0.9437 3625487 CBKinase1_002507 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4cccc(Oc5ccccc5)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N16 compound treatment 156908.0 -353.0 -0.01 121970.0 -6290.0 -0.19 130296.0 -16052.988816951 -0.4167116030809 -0.3536 -0.7741 1690140 CBKinase1_002508 CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N17 compound treatment 135398.0 -21900.0 -0.58 116444.0 -11800.0 -0.36 135168.0 -11180.988816951 -0.285408193723019 -0.7094 -0.955 3625488 CBKinase1_002509 Cc1ccc(NC(=O)COc2ccc(Br)cc2C)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N18 compound treatment 160510.0 3250.0 0.08 129370.0 1110.0 0.03 153550.0 7201.01118304901 0.172981549459279 0.1648 0.852 1695447 CBKinase1_002510 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccc(Cl)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N19 compound treatment 151719.0 -5540.0 -0.14 124950.0 -3310.0 -0.1 134846.0 -11502.988816951 -0.293950953193317 -0.307 -0.9029 3625489 CBKinase1_002511 CC(C)c1ccc(cc1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N20 compound treatment 153360.0 -3900.0 -0.1 129631.0 1370.0 0.04 151590.0 5241.01118304901 0.126693085097939 0.0392 0.2371 1326756 CBKinase1_002512 CC(C)c1cc(Br)c(C)cc1OCC(=O)Nc2ccccc2C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N21 compound treatment 163497.0 6240.0 0.15 130235.0 1980.0 0.06 150744.0 4395.01118304901 0.106532616452037 0.1825 0.9376 3625490 CBKinase1_002513 COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N22 compound treatment 177655.0 20400.0 0.48 123956.0 -4300.0 -0.13 157087.0 10738.011183049 0.255062952417305 0.3505 0.629 1879755 CBKinase1_002514 OC(=O)C1C(C2OC1C=C2)C(=O)NCCc3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N23 compound treatment 165945.0 8680.0 0.21 131768.0 3510.0 0.1 146894.0 545.011183049006 0.0133771747827132 0.1876 0.8013 3625491 CBKinase1_002515 COc1ccc(OC)c(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 N24 compound treatment 171654.0 14400.0 0.34 137965.0 9710.0 0.27 163863.0 17514.011183049 0.407302873001304 0.5907 0.9871 1977552 CBKinase1_002516 O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)c4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O01 compound treatment 137553.0 -19700.0 -0.52 98656.0 -29600.0 -0.97 125153.0 -21195.988816951 -0.560247538700082 -1.1837 -0.9594 3625492 CBKinase1_002517 CCn1c(SCC(=O)Nc2ccccc2C)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O02 compound treatment 167169.0 9910.0 0.24 127972.0 -286.0 -0.01 152627.0 6278.01118304901 0.151255924479548 0.221 0.7791 1473899 CBKinase1_002518 COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(OC)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O03 compound treatment 159730.0 2470.0 0.06 113995.0 -14300.0 -0.44 143764.0 -2584.98881695099 -0.0641050635642588 -0.2542 -0.5697 3625493 CBKinase1_002519 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3o2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O04 compound treatment 180223.0 23000.0 0.54 115758.0 -12500.0 -0.38 157024.0 10675.011183049 0.253616977541971 0.2357 0.3348 3625494 CBKinase1_002520 Cc1cc(NC(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)C)ccc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O05 compound treatment 147878.0 -9380.0 -0.24 102802.0 -25500.0 -0.82 134822.0 -11526.988816951 -0.294588435285614 -0.7809 -0.8664 3625495 CBKinase1_002521 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O06 compound treatment 138980.0 -18300.0 -0.48 119555.0 -8700.0 -0.26 159497.0 13148.011183049 0.309949038444188 -0.2507 -0.3976 3625496 CBKinase1_002522 CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c3cc(Cl)cc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O07 compound treatment 173444.0 16200.0 0.38 120117.0 -8140.0 -0.24 158057.0 11708.011183049 0.277254046485024 0.2415 0.4529 3625497 CBKinase1_002523 COc1ccc(OC)c(NC(=O)CSc2nnc(C)s2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O08 compound treatment 204222.0 47000.0 1.03 131950.0 3690.0 0.11 188825.0 42476.011183049 0.917309816996667 1.1825 0.8571 1983080 CBKinase1_002524 COc1ccc(I)cc1S(=O)(=O)n2nnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O09 compound treatment 186128.0 28900.0 0.66 126016.0 -2240.0 -0.07 159068.0 12719.011183049 0.300239509980192 0.5176 0.7093 3625498 CBKinase1_002525 O=C(NCCCNC1=NS(=O)(=O)c2ccccc12)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O10 compound treatment 189281.0 32000.0 0.73 149071.0 20800.0 0.56 173228.0 26879.011183049 0.607543479582662 1.0946 0.9938 3625499 CBKinase1_002526 CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccc(/C=C/c3ccccc3Cl)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O11 mock treatment 169216.0 12000.0 0.29 135551.0 7290.0 0.21 158873.0 12524.011183049 0.295817454742355 0.4559 0.9883 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O12 mock treatment 163404.0 6140.0 0.15 142048.0 13800.0 0.38 165369.0 19020.011183049 0.440278961974658 0.5608 0.9329 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O13 compound treatment 161904.0 4640.0 0.11 111108.0 -17100.0 -0.53 141655.0 -4693.98881695099 -0.117224717270896 -0.3089 -0.555 3625501 CBKinase1_002527 CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O14 compound treatment 152489.0 -4770.0 -0.12 119650.0 -8610.0 -0.26 138993.0 -7355.98881695099 -0.185350190587122 -0.3258 -0.9583 3625502 CBKinase1_002528 Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3c(C)c(C)cc(C)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O15 compound treatment 166276.0 9020.0 0.22 117075.0 -11200.0 -0.34 143919.0 -2429.98881695099 -0.060230320216337 -0.104 -0.2551 1532898 CBKinase1_002529 COC(Cc1nc2ccccc2s1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O16 compound treatment 176175.0 18900.0 0.45 105703.0 -22600.0 -0.72 153290.0 6941.01118304901 0.166874631602013 -0.0591 -0.0687 1344598 CBKinase1_002530 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O17 compound treatment 111283.0 -46000.0 -1.34 82737.0 -45500.0 -1.6 98648.0 -47700.988816951 -1.39235160756934 -2.4959 -0.997 3625503 CBKinase1_002531 COC(=O)Cc1cc(O)n(n1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O18 compound treatment 134016.0 -23200.0 -0.62 145842.0 17600.0 0.48 164723.0 18374.011183049 0.426171210836544 0.1622 0.1812 3625504 CBKinase1_002532 OC(=O)c1cc(NC(=O)C2CCCO2)cc(NC(=O)C3CCCO3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O19 compound treatment 175469.0 18200.0 0.43 124036.0 -4220.0 -0.12 163330.0 16981.011183049 0.395558621129527 0.4049 0.6776 1134486 CBKinase1_002533 COc1ccc(NC(=O)CSc2nc3CCCC(=O)c3cc2C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O20 compound treatment 179502.0 22200.0 0.52 133215.0 4960.0 0.14 168239.0 21890.011183049 0.502286415356272 0.6715 0.912 3625505 CBKinase1_002534 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCC3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O21 compound treatment 171088.0 13800.0 0.33 131391.0 3130.0 0.09 146852.0 503.011183049006 0.0123479920871035 0.2501 0.7288 3625506 CBKinase1_002535 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2c(C)cccc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O22 compound treatment 178846.0 21600.0 0.51 137647.0 9390.0 0.26 158946.0 12597.011183049 0.297473523823033 0.6154 0.9576 3625507 CBKinase1_002536 COC(=O)CSc1nnc(c2sc3ccccc3c2Cl)n1c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O23 compound treatment 152305.0 -4960.0 -0.13 131398.0 3140.0 0.09 150812.0 4463.01118304901 0.108157147262255 0.042 0.2227 1249641 CBKinase1_002537 COc1ccc(cc1)N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 O24 compound treatment 170654.0 13400.0 0.32 140805.0 12500.0 0.35 169167.0 22818.011183049 0.522105677873196 0.6876 0.9757 3212374 CBKinase1_002538 CCc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P01 compound treatment 151864.0 -5400.0 -0.14 133072.0 4810.0 0.14 158143.0 11794.011183049 0.279214972891825 0.1614 0.4749 1247345 CBKinase1_002539 CC(C)C(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P02 compound treatment 143778.0 -13500.0 -0.35 137006.0 8750.0 0.25 158524.0 12175.011183049 0.287889596612401 0.1057 0.2047 3625508 CBKinase1_002540 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4cccc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P03 compound treatment 150820.0 -6440.0 -0.16 133394.0 5140.0 0.15 155125.0 8776.01118304901 0.209759612864115 0.1109 0.3653 3625509 CBKinase1_002541 COc1ccc(cc1NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P04 compound treatment 164916.0 7660.0 0.19 126383.0 -1870.0 -0.05 138618.0 -7730.98881695099 -0.195045485540535 -0.0365 -0.1326 3625510 CBKinase1_002542 Fc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3)c(F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P05 compound treatment 176061.0 18800.0 0.44 128695.0 437.0 0.01 155711.0 9362.01118304901 0.22334960258979 0.3923 0.7898 3625511 CBKinase1_002543 CCc1nnc(SCC(=O)Nc2ccc(C)cc2)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P06 compound treatment 179464.0 22200.0 0.52 144740.0 16500.0 0.45 156352.0 10003.011183049 0.238157392553409 0.6972 0.9586 3625512 CBKinase1_002544 OCCCNC(=O)Nc1ccc2nc(c3ccco3)c(nc2c1)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P07 compound treatment 152133.0 -5130.0 -0.13 135626.0 7370.0 0.21 151241.0 4892.01118304901 0.11838961304296 0.1135 0.4166 1606265 CBKinase1_002545 Cc1c(Cl)cccc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P08 compound treatment 184378.0 27100.0 0.62 128782.0 524.0 0.02 159100.0 12751.011183049 0.300964664534722 0.5433 0.7832 3625513 CBKinase1_002546 CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P09 compound treatment 174840.0 17600.0 0.42 130862.0 2600.0 0.07 163662.0 17313.011183049 0.402878523630234 0.5161 0.8837 3625514 CBKinase1_002547 COC(=O)CCN(C(=O)c1cccc(OC(=O)C)c1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P10 compound treatment 170193.0 12900.0 0.31 136869.0 8610.0 0.24 125353.0 -20995.988816951 -0.554567696016278 -0.0012 -0.0018 3625515 CBKinase1_002548 CCCOc1ccc(cc1)C(=O)C2=C(O)C(=O)N(C2c3ccco3)c4nc(C)c(s4)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P11 mock treatment 359347.0 202000.0 3.14 141644.0 13400.0 0.37 154067.0 7718.01118304901 0.185094825301352 2.1333 0.6736 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P12 mock treatment 174337.0 17100.0 0.4 139455.0 11200.0 0.31 160911.0 14562.011183049 0.341768331362427 0.6112 0.994 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P13 compound treatment 147926.0 -9330.0 -0.24 134381.0 6120.0 0.17 150009.0 3660.01118304901 0.0889277290308619 0.0133 0.043 3625516 CBKinase1_002549 COc1ccc(cc1NC(=S)NC(=O)COc2ccc(Br)cc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P14 compound treatment 172682.0 15400.0 0.37 130711.0 2450.0 0.07 154371.0 8022.01118304901 0.192198893802537 0.3638 0.865 1446926 CBKinase1_002550 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC(C2)C(=O)Nc3ccc(cc3)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P15 compound treatment 149549.0 -7710.0 -0.2 126648.0 -1610.0 -0.05 157482.0 11133.011183049 0.264115902021077 0.0116 0.0349 3625517 CBKinase1_002551 Cc1cc(OCC(=O)Nc2ccccc2CO)cc(C)c1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P16 compound treatment 152737.0 -4520.0 -0.11 126640.0 -1620.0 -0.05 138155.0 -8193.98881695099 -0.207049864321243 -0.2129 -0.8824 3625518 CBKinase1_002552 COc1ccccc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P17 compound treatment 179029.0 21800.0 0.51 131387.0 3130.0 0.09 159031.0 12682.011183049 0.29940086874991 0.5187 0.8681 3625519 CBKinase1_002553 CCn1c(SCC(=O)N2c3ccccc3CCc4ccccc24)nnc1c5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P18 compound treatment 178684.0 21400.0 0.5 132035.0 3780.0 0.11 147435.0 1086.01118304901 0.0266087763961593 0.3674 0.715 3625520 CBKinase1_002554 COC(=O)c1ccccc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P19 compound treatment 175689.0 18400.0 0.44 126256.0 -2000.0 -0.06 154118.0 7769.01118304901 0.186287587658216 0.325 0.6814 3625521 CBKinase1_002555 [O-][N+](=O)c1ccccc1NC(=O)CSc2nnnn2C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P20 compound treatment 173720.0 16500.0 0.39 132086.0 3830.0 0.11 148154.0 1805.01118304901 0.0441216334855116 0.3144 0.7699 1615584 CBKinase1_002556 COc1ccccc1NC(=O)CN(c2ccccc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P21 compound treatment 171155.0 13900.0 0.33 142038.0 13800.0 0.38 158872.0 12523.011183049 0.29579476360143 0.5824 0.9947 3625522 CBKinase1_002557 COc1ccc(cc1)C(=O)CSc2nnc(c3ccccc3Cl)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P22 compound treatment 169061.0 11800.0 0.28 128442.0 184.0 0.01 143243.0 -3105.98881695099 -0.0771584075993264 0.1226 0.4163 3625523 CBKinase1_002558 Clc1ccc(OCC(=O)NC(=S)Nc2ccccc2N3CCOCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P23 compound treatment 174076.0 16800.0 0.4 143762.0 15500.0 0.43 156187.0 9838.01118304901 0.23435145773576 0.6113 0.9725 3625524 CBKinase1_002559 COc1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2331 P24 compound treatment 174182.0 16900.0 0.4 147970.0 19700.0 0.53 163221.0 16872.011183049 0.393152127704982 0.7664 0.9897 3625525 CBKinase1_002560 COC(=O)c1ccccc1NC(=O)C(C)Oc2cccc(Cl)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A01 compound treatment 132533.0 -24700.0 -0.67 120554.0 -7700.0 -0.23 130685.0 -15663.988816951 -0.406064287621168 -0.7527 -0.9242 3625526 CBKinase1_002561 CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A02 compound treatment 136698.0 -20600.0 -0.55 111056.0 -17200.0 -0.53 130994.0 -15354.988816951 -0.397627182189848 -0.8537 -0.9907 3625527 CBKinase1_002562 CCc1cccc(OCC(=O)Nc2ccccc2C(=O)N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A03 compound treatment 136185.0 -21100.0 -0.56 120029.0 -8230.0 -0.25 127647.0 -18701.988816951 -0.489992834649252 -0.7496 -0.9546 3625528 CBKinase1_002563 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnc(N)[nH]3)c4cccc5cccc2c45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A04 compound treatment 164552.0 7290.0 0.18 129259.0 1000.0 0.03 145188.0 -1160.98881695099 -0.0286562754036732 0.1029 0.5637 3625529 CBKinase1_002564 CCC(Sc1nnc(c2ccc(cc2)[N+](=O)[O-])n1C)C(=O)Nc3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A05 compound treatment 143003.0 -14300.0 -0.37 107606.0 -20700.0 -0.65 134574.0 -11774.988816951 -0.301181893749194 -0.7637 -0.9464 3625530 CBKinase1_002565 CC(C)c1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4[nH]3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A06 compound treatment 157333.0 72.4 0.0 126461.0 -1800.0 -0.05 142484.0 -3864.98881695099 -0.0962556659711481 -0.0848 -0.7737 3625531 CBKinase1_002566 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A07 compound treatment 175666.0 18400.0 0.43 131994.0 3740.0 0.11 164409.0 18060.011183049 0.419293641427302 0.5548 0.9045 3625532 CBKinase1_002567 NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A08 compound treatment 160336.0 3080.0 0.08 132442.0 4180.0 0.12 143798.0 -2550.98881695099 -0.0632547793518114 0.0764 0.4924 1419220 CBKinase1_002568 COc1ccc(OC)c(Nc2ncnc3n(ncc23)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A09 compound treatment 164439.0 7180.0 0.18 134085.0 5830.0 0.17 149958.0 3609.01118304901 0.0877030580025501 0.2474 0.9644 3625533 CBKinase1_002569 COc1ccc(NC(=O)COc2ccccc2Cl)cc1NC(=O)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A10 compound treatment 169843.0 12600.0 0.3 136053.0 7800.0 0.22 154935.0 8586.01118304901 0.205342432919141 0.42 0.9849 3625534 CBKinase1_002570 COC(=O)CSc1nnc(c2cc(OC)c(OC)c(OC)c2)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A11 compound treatment 168542.0 11300.0 0.27 139702.0 11400.0 0.32 154574.0 8225.01118304901 0.196935072054667 0.4547 0.9823 3625535 CBKinase1_002571 Cc1cc(ccc1F)S(=O)(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A12 compound treatment 168394.0 11100.0 0.27 144662.0 16400.0 0.45 148130.0 1781.01118304901 0.0435383836228836 0.4392 0.8371 3625536 CBKinase1_002572 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A13 mock treatment 140583.0 -16700.0 -0.44 119424.0 -8830.0 -0.27 133531.0 -12817.988816951 -0.329034852057554 -0.5962 -0.9791 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A14 mock treatment 139874.0 -17400.0 -0.46 112256.0 -16000.0 -0.49 232606.0 86257.011183049 1.6568532763891 0.4069 0.2275 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A15 compound treatment 148325.0 -8940.0 -0.23 125864.0 -2390.0 -0.07 138243.0 -8105.98881695099 -0.204765361803811 -0.291 -0.9232 3625537 CBKinase1_002573 OC(=O)c1ccc(CSCCC#N)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A16 compound treatment 156815.0 -446.0 -0.01 125911.0 -2350.0 -0.07 135004.0 -11344.988816951 -0.28975681099857 -0.2134 -0.7161 3625538 CBKinase1_002574 CC(=O)Nc1ccc(NC(=O)CSC2=NC(CC(=O)N2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A17 compound treatment 127534.0 -29700.0 -0.82 107145.0 -21100.0 -0.67 135038.0 -11310.988816951 -0.288854867233399 -1.022 -0.9361 1708634 CBKinase1_002575 CCOC(=O)CC1N(CCNC1=O)C(=O)c2sc3ccccc3c2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A18 compound treatment 152511.0 -4750.0 -0.12 122914.0 -5340.0 -0.16 137118.0 -9230.98881695099 -0.234073457017596 -0.2959 -0.9637 3625539 CBKinase1_002576 CC(=O)c1ccccc1OC(=O)CCN2C(=O)c3ccccc3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A19 compound treatment 170098.0 12800.0 0.31 132566.0 4310.0 0.12 145922.0 -426.988816950994 -0.0105138004256831 0.2429 0.7316 3625540 CBKinase1_002577 COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A20 compound treatment 155360.0 -1900.0 -0.05 129796.0 1540.0 0.04 144876.0 -1472.98881695099 -0.0363946596258372 -0.0229 -0.307 3625541 CBKinase1_002578 COc1cc2nc(CCN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A21 compound treatment 163417.0 6160.0 0.15 133693.0 5440.0 0.15 136938.0 -9410.98881695099 -0.238783541740525 0.0384 0.1194 3625542 CBKinase1_002579 Cc1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A22 compound treatment 172953.0 15700.0 0.37 138013.0 9760.0 0.27 162432.0 16083.011183049 0.375684222191405 0.5903 0.9903 3625543 CBKinase1_002580 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)N3c4ccccc4Sc5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A23 compound treatment 162834.0 5570.0 0.14 134451.0 6190.0 0.18 155009.0 8660.01118304901 0.207063442548691 0.2999 0.9865 3625544 CBKinase1_002581 Cc1nn(Cc2ccc(o2)C(=O)NC3CCCCC3)c(C)c1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 A24 compound treatment 166888.0 9630.0 0.23 149200.0 20900.0 0.56 163772.0 17423.011183049 0.405300488446136 0.6942 0.9477 3625545 CBKinase1_002582 CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B01 compound treatment 158367.0 1110.0 0.03 116805.0 -11500.0 -0.35 130006.0 -16342.988816951 -0.42466800173022 -0.4298 -0.7825 3625546 CBKinase1_002583 Clc1ccc(cc1Cl)C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B02 compound treatment 164333.0 7070.0 0.17 121537.0 -6720.0 -0.2 145974.0 -374.988816950994 -0.00923182087400672 -0.0212 -0.08 1731818 CBKinase1_002584 O=C(NCc1cccnc1)c2c(NC(=O)c3cccs3)sc4CCCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B03 compound treatment 161558.0 4300.0 0.11 115831.0 -12400.0 -0.38 148449.0 2100.01118304901 0.0512833026227509 -0.1277 -0.3224 1538449 CBKinase1_002585 OCc1nc2ccccc2n1CCOc3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B04 compound treatment 179088.0 21800.0 0.51 156945.0 28700.0 0.75 147734.0 1385.01118304901 0.0339015729194672 0.7486 0.8229 3625547 CBKinase1_002586 C(CCSC1=NCCCN1)CSC2=NCCCN2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B05 compound treatment 193244.0 36000.0 0.81 128554.0 296.0 0.01 157346.0 10997.011183049 0.261001481789792 0.6228 0.7325 3625548 CBKinase1_002587 Cc1ccc(NC(=O)C2C(C3OC2C=C3)C(=O)O)cc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B06 compound treatment 163133.0 5870.0 0.14 125375.0 -2880.0 -0.08 168211.0 21862.011183049 0.501686685231851 0.3239 0.6126 1518267 CBKinase1_002588 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCc4c3c(=O)[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B07 compound treatment 145244.0 -12000.0 -0.31 124027.0 -4230.0 -0.12 142792.0 -3556.98881695099 -0.0884944383345066 -0.3028 -0.8732 3025261 CBKinase1_002589 Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B08 compound treatment 149814.0 -7450.0 -0.19 120601.0 -7660.0 -0.23 156090.0 9741.01118304901 0.232112173456801 -0.1078 -0.2858 1445100 CBKinase1_002590 CCc1ccccc1OCC(=O)Nc2sc3CCCCc3c2C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B09 compound treatment 162929.0 5670.0 0.14 118526.0 -9730.0 -0.29 138325.0 -8023.98881695099 -0.202637844041421 -0.206 -0.5385 3625549 CBKinase1_002591 Cc1ccc2ccc(C(Nc3ccccn3)c4ccc(Cl)c(Cl)c4)c(O)c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B10 compound treatment 180439.0 23200.0 0.54 138205.0 9950.0 0.28 161429.0 15080.011183049 0.353354906437165 0.6765 0.9625 3625550 CBKinase1_002592 Cc1ccc(cc1)c2nnc(SCC(=O)Nc3ccccc3F)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B11 compound treatment 170537.0 13300.0 0.32 147516.0 19300.0 0.52 151464.0 5115.01118304901 0.123697422016319 0.5563 0.8924 3625551 CBKinase1_002593 CN1C(=O)C(O)(CC(=O)c2ccccn2)c3cc(Br)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B12 compound treatment 167150.0 9890.0 0.24 144909.0 16700.0 0.46 161868.0 15519.011183049 0.363145257163016 0.6106 0.97 3625552 CBKinase1_002594 [O-][N+](=O)c1ccc(cc1)C(=O)NCCNS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B13 mock treatment 156464.0 -797.0 -0.02 114425.0 -13800.0 -0.42 125182.0 -21166.988816951 -0.55942346036156 -0.579 -0.8249 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B14 mock treatment 148212.0 -9050.0 -0.23 116538.0 -11700.0 -0.36 141592.0 -4756.98881695099 -0.118823008793479 -0.408 -0.925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B15 compound treatment 158100.0 839.0 0.02 115426.0 -12800.0 -0.39 148431.0 2082.01118304901 0.0508467134140733 -0.1845 -0.4669 3625553 CBKinase1_002595 COc1ccc(OC)c(NC(=O)COc2cc(C)cc(C)c2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B16 compound treatment 198214.0 41000.0 0.91 188538.0 60300.0 1.43 164813.0 18464.011183049 0.428140042810455 1.5972 0.9141 3625554 CBKinase1_002596 Cc1cc2ccccc2n3c(SCC(=O)NCc4ccco4)nnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B17 compound treatment 165501.0 8240.0 0.2 119933.0 -8320.0 -0.25 132736.0 -13612.988816951 -0.350399766316583 -0.2305 -0.4858 3625555 CBKinase1_002597 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2cccc(C)c2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B18 compound treatment 155460.0 -1800.0 -0.05 128148.0 -110.0 0.0 161449.0 15100.011183049 0.353801516708615 0.1764 0.4944 1130123 CBKinase1_002598 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B19 compound treatment 150533.0 -6730.0 -0.17 119956.0 -8300.0 -0.25 140317.0 -6031.98881695099 -0.151314514247066 -0.3299 -0.9765 3625556 CBKinase1_002599 Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(=O)N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B20 compound treatment 183889.0 26600.0 0.61 136874.0 8620.0 0.24 165806.0 19457.011183049 0.449790802297827 0.7543 0.944 3625557 CBKinase1_002600 CC(C)c1nnc(s1)N2C(C(=C(O)C2=O)C(=O)c3cccs3)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B21 compound treatment 185373.0 28100.0 0.65 122880.0 -5380.0 -0.16 159543.0 13194.011183049 0.310988606505794 0.4605 0.6271 1875024 CBKinase1_002601 [O-][N+](=O)c1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B22 compound treatment 176280.0 19000.0 0.45 127119.0 -1140.0 -0.03 153122.0 6773.01118304901 0.16292321924323 0.3338 0.6979 3625558 CBKinase1_002602 Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B23 compound treatment 170177.0 12900.0 0.31 144061.0 15800.0 0.43 152114.0 5765.01118304901 0.139125228889001 0.5094 0.9253 3625559 CBKinase1_002603 COc1cc2c(cc1NC(=O)COc3cccc(C)c3C)oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 B24 compound treatment 167276.0 10000.0 0.24 136926.0 8670.0 0.24 166607.0 20258.011183049 0.467159653710633 0.5504 0.9489 3625560 CBKinase1_002604 CCc1ccccc1NC(=O)c2ccccc2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C01 compound treatment 175407.0 18100.0 0.43 124130.0 -4130.0 -0.12 154312.0 7963.01118304901 0.190821220002061 0.2876 0.5929 3625561 CBKinase1_002605 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)N3CCN(CCO)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C02 compound treatment 155782.0 -1480.0 -0.04 125667.0 -2590.0 -0.08 136614.0 -9734.98881695099 -0.247276230011412 -0.208 -0.796 3625562 CBKinase1_002606 [O-][N+](=O)c1cc(ccc1NCCNC(=O)c2ccc(F)cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C03 compound treatment 161301.0 4040.0 0.1 131060.0 2800.0 0.08 146585.0 236.011183049006 0.00579870617742261 0.1073 0.8373 3625563 CBKinase1_002607 COc1ccc(cc1S(=O)(=O)NCc2ccccc2)c3nnnn3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C04 compound treatment 128730.0 -28500.0 -0.78 133962.0 5700.0 0.16 141597.0 -4751.98881695099 -0.118696135698796 -0.4252 -0.528 3625564 CBKinase1_002608 O=C(NCc1ccco1)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C05 compound treatment 187156.0 29900.0 0.68 129875.0 1620.0 0.05 129546.0 -16802.988816951 -0.437321591778162 0.1691 0.208 3625565 CBKinase1_002609 Ic1ccccc1C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C06 compound treatment 186190.0 28900.0 0.66 125950.0 -2310.0 -0.07 132646.0 -13702.988816951 -0.352825829911206 0.1402 0.1859 3625566 CBKinase1_002610 CN(CC(=O)Nc1ccc2OCCOc2c1)S(=O)(=O)c3cc(Cl)ccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C07 compound treatment 179193.0 21900.0 0.51 130883.0 2630.0 0.08 170264.0 23915.011183049 0.545391198988908 0.6545 0.8699 3625567 CBKinase1_002611 [O-][N+](=O)c1ccc(cc1)c2nnc(SCc3ccccc3C#N)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C08 compound treatment 177962.0 20700.0 0.49 123604.0 -4650.0 -0.14 158771.0 12422.011183049 0.29350222523959 0.3705 0.6345 3625568 CBKinase1_002612 Cn1c(SCC(=O)c2ccc(cc2)[N+](=O)[O-])nnc1c3sc4ccccc4c3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C09 compound treatment 160897.0 3640.0 0.09 128810.0 552.0 0.02 159726.0 13377.011183049 0.31512131897612 0.243 0.7407 3625569 CBKinase1_002613 COc1cc(NC(=S)NCc2ccc(cc2)S(=O)(=O)N)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C10 compound treatment 205188.0 47900.0 1.04 174972.0 46700.0 1.16 193824.0 47475.011183049 1.01086634890239 1.8531 0.9983 3625570 CBKinase1_002614 CN(C)CCCNc1oc(nc1C#N)c2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C11 mock treatment 156417.0 -844.0 -0.02 138570.0 10300.0 0.29 153544.0 7195.01118304901 0.172840734960069 0.254 0.7543 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C12 mock treatment 166280.0 9020.0 0.22 139190.0 10900.0 0.3 167252.0 20903.011183049 0.481084200924335 0.5802 0.9508 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C13 compound treatment 172981.0 15700.0 0.37 133905.0 5650.0 0.16 156139.0 9790.01118304901 0.233243530180972 0.4434 0.9449 3625571 CBKinase1_002615 COc1ccc(C)cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C14 compound treatment 158051.0 790.0 0.02 126809.0 -1450.0 -0.04 138143.0 -8205.98881695099 -0.207361492758061 -0.1328 -0.6247 3625572 CBKinase1_002616 CCc1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C15 mock treatment 166980.0 9720.0 0.24 127707.0 -551.0 -0.02 141070.0 -5278.98881695099 -0.13209190608748 0.0504 0.1865 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C16 mock treatment 129716.0 -27500.0 -0.75 126592.0 -1670.0 -0.05 115979.0 -30369.988816951 -0.829780680187531 -0.9404 -0.8398 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C17 compound treatment 166137.0 8880.0 0.22 126226.0 -2030.0 -0.06 134449.0 -11899.988816951 -0.30450946187839 -0.0857 -0.2267 3625573 CBKinase1_002617 [O-][N+](=O)c1ccc(cc1)C(=O)CCNc2ccc3c(c2)oc4ccccc43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C18 compound treatment 162426.0 5170.0 0.13 125255.0 -3000.0 -0.09 138916.0 -7432.98881695099 -0.187338957077275 -0.0858 -0.3534 3625574 CBKinase1_002618 CCOC(=O)c1cnc2ccc(F)cc2c1NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C19 compound treatment 170727.0 13500.0 0.32 130141.0 1880.0 0.05 155870.0 9521.01118304901 0.227028283307195 0.3487 0.8756 3625575 CBKinase1_002619 Clc1ccc(NC(=O)c2ccco2)c(c1)C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C20 compound treatment 182793.0 25500.0 0.59 123959.0 -4300.0 -0.13 157966.0 11617.011183049 0.275177957659079 0.4268 0.6427 3625576 CBKinase1_002620 Clc1ccc(NC(=O)CSc2ccccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C21 compound treatment 182669.0 25400.0 0.59 132888.0 4630.0 0.13 161464.0 15115.011183049 0.354136437988984 0.6204 0.8872 3025337 CBKinase1_002621 Cc1ccc(cc1)S(=O)(=O)CC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C22 compound treatment 176744.0 19500.0 0.46 142839.0 14600.0 0.4 140562.0 -5786.98881695099 -0.145049498507398 0.4129 0.6589 3117755 CBKinase1_002622 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3ccccn3)c4cccc5cccc2c45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C23 compound treatment 172245.0 15000.0 0.36 143937.0 15700.0 0.43 160328.0 13979.011183049 0.328683068100436 0.6444 0.9935 3625577 CBKinase1_002623 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccc4oc(=O)cc(c4c3)C(F)(F)F)c(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 C24 compound treatment 164192.0 6930.0 0.17 134231.0 5970.0 0.17 156230.0 9881.01118304901 0.235343690343317 0.3315 0.9871 3625578 CBKinase1_002624 CC1CCc2c(C1)sc3ncnc(SCC(=O)NC4CCCCC4)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D01 compound treatment 156644.0 -617.0 -0.02 141166.0 12900.0 0.36 108366.0 -37982.988816951 -1.06772767470829 -0.419 -0.3721 3625579 CBKinase1_002625 COc1ccc(cc1)N2CCN(CC2)c3nc(NCCO)nc(n3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D02 compound treatment 147543.0 -9720.0 -0.25 137403.0 9150.0 0.26 139106.0 -7242.98881695099 -0.182433480025964 -0.1014 -0.2522 3625580 CBKinase1_002626 CCn1c2ccccc2c3cc(NC(=O)Cc4ccccc4[N+](=O)[O-])ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D03 compound treatment 164088.0 6830.0 0.17 125674.0 -2580.0 -0.08 132073.0 -14275.988816951 -0.368307220523832 -0.16 -0.3891 3625581 CBKinase1_002627 NC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc4CCCCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D04 compound treatment 154964.0 -2300.0 -0.06 132870.0 4610.0 0.13 131096.0 -15252.988816951 -0.394846097235546 -0.1853 -0.441 3625582 CBKinase1_002628 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ccncc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D05 compound treatment 192048.0 34800.0 0.78 142193.0 13900.0 0.38 154600.0 8251.01118304901 0.197541233991271 0.7891 0.8808 3625583 CBKinase1_002629 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccccc2N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D06 compound treatment 193230.0 36000.0 0.81 133540.0 5280.0 0.15 158731.0 12382.011183049 0.292593887705397 0.7227 0.8277 1425208 CBKinase1_002630 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D07 compound treatment 187457.0 30200.0 0.69 137276.0 9020.0 0.25 149067.0 2718.01118304901 0.0662419027793621 0.5827 0.7898 3625584 CBKinase1_002631 COc1cc(cc(OC)c1OC)C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4cccs4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D08 compound treatment 175827.0 18600.0 0.44 127312.0 -946.0 -0.03 128160.0 -18188.988816951 -0.47569477232511 -0.0375 -0.0579 3625585 CBKinase1_002632 CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D09 compound treatment 191586.0 34300.0 0.78 133055.0 4800.0 0.14 155081.0 8732.01118304901 0.208737161546513 0.6471 0.7945 1697366 CBKinase1_002633 OC1=C(C(N(Cc2ccco2)C1=O)c3ccccc3)C(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D10 compound treatment 191529.0 34300.0 0.77 142303.0 14000.0 0.39 136407.0 -9941.98881695099 -0.252711923123218 0.5247 0.5818 3625586 CBKinase1_002634 CN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D11 mock treatment 168304.0 11000.0 0.27 143965.0 15700.0 0.43 156560.0 10211.011183049 0.242949520014447 0.5428 0.9663 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D12 mock treatment 170572.0 13300.0 0.32 155864.0 27600.0 0.73 157096.0 10747.011183049 0.255269473334119 0.7511 0.901 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D13 compound treatment 152155.0 -5110.0 -0.13 154371.0 26100.0 0.69 114971.0 -31377.988816951 -0.860512964680437 -0.1727 -0.1555 1875027 CBKinase1_002635 Clc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D14 compound treatment 151160.0 -6100.0 -0.16 132451.0 4190.0 0.12 144160.0 -2188.98881695099 -0.0542136085283371 -0.0516 -0.254 3625587 CBKinase1_002636 Cc1nc([N+](=O)[O-])c(Sc2nc3cc(C)c(C)cc3[nH]2)n1Cc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D15 mock treatment 158692.0 1430.0 0.04 125768.0 -2490.0 -0.07 129540.0 -16808.988816951 -0.43748690756331 -0.2742 -0.6162 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D16 mock treatment 166576.0 9320.0 0.23 125833.0 -2420.0 -0.07 136495.0 -9853.98881695099 -0.250400161080797 -0.0551 -0.1599 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D17 compound treatment 168967.0 11700.0 0.28 129500.0 1240.0 0.04 140035.0 -6313.98881695099 -0.15853843558796 0.092 0.2826 3625588 CBKinase1_002637 COc1ccc(NC(=O)COc2cc(C)cc(C)c2C)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D18 compound treatment 178736.0 21500.0 0.5 131917.0 3660.0 0.1 140125.0 -6223.98881695099 -0.156231442804882 0.2606 0.4854 3625589 CBKinase1_002638 CCNc1nc(SCCOc2ccccc2)nc(n1)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D19 compound treatment 183020.0 25800.0 0.6 135398.0 7140.0 0.2 144070.0 -2278.98881695099 -0.0564593910694035 0.4279 0.6775 3625590 CBKinase1_002639 CCNC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc3CCCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D20 compound treatment 177554.0 20300.0 0.48 125750.0 -2510.0 -0.07 131063.0 -15285.988816951 -0.395745644192546 0.0043 0.0069 3625591 CBKinase1_002640 Cc1nc(CSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cs1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D21 compound treatment 185595.0 28300.0 0.65 127073.0 -1180.0 -0.03 148151.0 1802.01118304901 0.0440487322410572 0.3812 0.5836 3625592 CBKinase1_002641 COc1cccc(OCCCCSc2ncccn2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D22 compound treatment 191673.0 34400.0 0.78 145504.0 17200.0 0.47 153680.0 7331.01118304901 0.176031205132711 0.8218 0.8882 3625593 CBKinase1_002642 [O-][N+](=O)c1cccc(COC(=O)c2ccccc2NC(=O)c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D23 compound treatment 164428.0 7170.0 0.17 147908.0 19700.0 0.53 153691.0 7342.01118304901 0.176289136727477 0.5096 0.8688 3625594 CBKinase1_002643 COC(=O)c1ccccc1NC(=O)C(C)(C)Oc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 D24 compound treatment 174640.0 17400.0 0.41 156702.0 28400.0 0.75 159990.0 13641.011183049 0.321074941657176 0.854 0.9375 3625595 CBKinase1_002644 CC(=O)Nc1ccccc1C(=O)OCc2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E01 mock treatment 144788.0 -12500.0 -0.32 122933.0 -5320.0 -0.16 135675.0 -10673.988816951 -0.271995408757168 -0.4348 -0.964 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E02 mock treatment 142953.0 -14300.0 -0.37 121344.0 -6910.0 -0.21 122145.0 -24203.988816951 -0.646658686588637 -0.7078 -0.9138 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E03 compound treatment 147875.0 -9390.0 -0.24 125022.0 -3240.0 -0.1 122622.0 -23726.988816951 -0.632831190517864 -0.5594 -0.8181 3625596 CBKinase1_002645 COc1ccc(OC)c(c1)S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E04 compound treatment 157171.0 -89.6 0.0 129887.0 1630.0 0.05 137311.0 -9037.98881695099 -0.229029591797574 -0.1064 -0.455 3625597 CBKinase1_002646 Fc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E05 compound treatment 142424.0 -14800.0 -0.39 124385.0 -3870.0 -0.11 133083.0 -13265.988816951 -0.341060042960464 -0.4866 -0.9202 3625598 CBKinase1_002647 COC(=O)c1ccc(NC(=O)CSc2nnc(c3ccc(NC(=O)C)cc3)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E06 compound treatment 145821.0 -11400.0 -0.3 130146.0 1890.0 0.05 145747.0 -601.988816950994 -0.0148313737904056 -0.1479 -0.4912 3625599 CBKinase1_002648 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E07 compound treatment 165231.0 7970.0 0.19 123673.0 -4580.0 -0.14 145814.0 -534.988816950994 -0.0131777732995005 0.0263 0.1109 1361932 CBKinase1_002649 Cc1ccc2n(CC(O)CN3CCN(CCO)CC3)c(c(c4ccccc4)c2c1)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E08 compound treatment 163266.0 6010.0 0.15 131756.0 3500.0 0.1 148099.0 1750.01118304901 0.04278488419034 0.1675 0.9149 3625600 CBKinase1_002650 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)Nc3sc4CCCCCCc4c3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E09 mock treatment 158788.0 1530.0 0.04 133481.0 5220.0 0.15 137964.0 -8384.98881695099 -0.212012955201491 -0.0147 -0.056 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E10 mock treatment 160492.0 3230.0 0.08 136602.0 8340.0 0.23 148301.0 1952.01118304901 0.047692049545443 0.2092 0.8282 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E11 compound treatment 165080.0 7820.0 0.19 137994.0 9740.0 0.27 159867.0 13518.011183049 0.318302316650259 0.4512 0.98 3625601 CBKinase1_002651 CCOc1ccccc1OCC(=O)Nc2ccccc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E12 compound treatment 139025.0 -18200.0 -0.48 128601.0 343.0 0.01 130696.0 -15652.988816951 -0.405763626010353 -0.5067 -0.8043 1307243 CBKinase1_002652 OC(CNC1CCCC1)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E13 compound treatment 149782.0 -7480.0 -0.19 116815.0 -11400.0 -0.35 135841.0 -10507.988816951 -0.267613932420954 -0.4651 -0.973 3625602 CBKinase1_002653 CCC(Sc1nnc(c2ccc(NC(=O)C)cc2)n1C)C(=O)Nc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E14 compound treatment 147471.0 -9790.0 -0.25 121670.0 -6590.0 -0.2 130461.0 -15887.988816951 -0.412191864545343 -0.4965 -0.9525 3625603 CBKinase1_002654 COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E15 compound treatment 152004.0 -5260.0 -0.13 120246.0 -8010.0 -0.24 132135.0 -14213.988816951 -0.366629133235852 -0.427 -0.9326 3625604 CBKinase1_002655 CCOC(=O)CN(C)C1=NS(=O)(=O)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E16 compound treatment 156084.0 -1180.0 -0.03 129117.0 859.0 0.02 142153.0 -4195.98881695099 -0.104614219182641 -0.0631 -0.5655 3625605 CBKinase1_002656 CC1CCc2c(C(=O)N)c(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)sc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E17 mock treatment 145931.0 -11300.0 -0.29 113820.0 -14400.0 -0.44 143492.0 -2856.98881695099 -0.0709142364247172 -0.4657 -0.8694 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E18 mock treatment 154132.0 -3130.0 -0.08 125456.0 -2800.0 -0.08 139807.0 -6541.98881695099 -0.164389063334745 -0.1878 -0.9394 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E19 compound treatment 168519.0 11300.0 0.27 130725.0 2470.0 0.07 161888.0 15539.011183049 0.363590651654969 0.4076 0.8875 3625606 CBKinase1_002657 [O-][N+](=O)c1ccc(cc1NCc2cccnc2)N3CCN(CC3)C(=O)c4ccccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E20 compound treatment 150673.0 -6590.0 -0.17 133014.0 4760.0 0.14 143121.0 -3227.98881695099 -0.0802215680613751 -0.0648 -0.2817 3625607 CBKinase1_002658 Cc1cccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E21 compound treatment 159077.0 1820.0 0.05 133336.0 5080.0 0.14 142343.0 -4005.98881695099 -0.0998140059564088 0.0519 0.2861 1348243 CBKinase1_002659 Fc1ccccc1c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E22 compound treatment 162165.0 4900.0 0.12 134014.0 5760.0 0.16 156042.0 9693.01118304901 0.231003565226101 0.2974 0.9667 3625608 CBKinase1_002660 O=C(CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)Oc6cccc7cccnc67 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E23 compound treatment 159704.0 2440.0 0.06 129441.0 1180.0 0.03 160548.0 14199.011183049 0.333626489816483 0.2473 0.7256 3625609 CBKinase1_002661 Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 E24 compound treatment 165242.0 7980.0 0.19 136753.0 8500.0 0.24 161202.0 14853.011183049 0.348281986628244 0.4513 0.9706 3625610 CBKinase1_002662 O=C(CSc1nnc(c2ccccc2)n1C3CCCCC3)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F01 mock treatment 153418.0 -3840.0 -0.1 114306.0 -14000.0 -0.43 135888.0 -10460.988816951 -0.266374295462257 -0.4565 -0.8902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F02 mock treatment 147193.0 -10100.0 -0.26 116440.0 -11800.0 -0.36 135771.0 -10577.988816951 -0.269460937515051 -0.5124 -0.9887 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F03 compound treatment 164951.0 7690.0 0.19 121075.0 -7180.0 -0.21 144980.0 -1368.98881695099 -0.0338134295870213 -0.035 -0.1221 3625611 CBKinase1_002663 FC(F)(F)c1ccc(Cl)c(NC(=O)CCCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F04 compound treatment 183230.0 26000.0 0.6 142963.0 14700.0 0.4 146715.0 366.011183049006 0.0089889279774464 0.5854 0.8085 3625612 CBKinase1_002664 COc1ccc(cc1)n2c(SCC(=O)c3ccccc3)nnc2c4ccncc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F05 compound treatment 127984.0 -29300.0 -0.8 86080.0 -42200.0 -1.46 121094.0 -25254.988816951 -0.677293929826617 -1.6947 -0.9442 3625613 CBKinase1_002665 [O-][N+](=O)c1ccccc1OC(=O)CCCOc2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F06 compound treatment 170370.0 13100.0 0.31 136359.0 8100.0 0.23 177553.0 31204.011183049 0.696287131903124 0.7153 0.8971 1983963 CBKinase1_002666 CC(CC(=O)O)CC(=O)Nc1ccc(cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F07 compound treatment 162339.0 5080.0 0.12 131435.0 3180.0 0.09 157128.0 10779.011183049 0.256003674956053 0.2724 0.9112 3625614 CBKinase1_002667 COC(=O)c1ccc(cc1)C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F08 compound treatment 166771.0 9510.0 0.23 127403.0 -855.0 -0.02 152044.0 5695.01118304901 0.13746686855733 0.1981 0.7349 3625615 CBKinase1_002668 COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F09 mock treatment 175257.0 18000.0 0.43 125255.0 -3000.0 -0.09 152219.0 5870.01118304901 0.141611371809477 0.2766 0.6051 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F10 mock treatment 175828.0 18600.0 0.44 131944.0 3690.0 0.11 151969.0 5620.01118304901 0.135689226087027 0.3924 0.8333 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F11 compound treatment 170251.0 13000.0 0.31 136897.0 8640.0 0.24 150409.0 4060.01118304901 0.0985189918743807 0.3771 0.9259 3625616 CBKinase1_002669 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F12 compound treatment 162627.0 5370.0 0.13 137573.0 9320.0 0.26 160498.0 14149.011183049 0.332503580286241 0.4189 0.9457 3625617 CBKinase1_002670 Cc1cccnc1NC(=S)NC(=O)c2cncc(Br)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F13 compound treatment 136912.0 -20300.0 -0.54 119073.0 -9180.0 -0.28 139359.0 -6989.98881695099 -0.175911193324367 -0.5735 -0.9066 3625618 CBKinase1_002671 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(C)cc2Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F14 compound treatment 162941.0 5680.0 0.14 121113.0 -7140.0 -0.21 139576.0 -6772.98881695099 -0.170325824726822 -0.1409 -0.4602 3625619 CBKinase1_002672 Cc1cc2ccccc2n3c(SCC(=O)Nc4cccc(c4)C(F)(F)F)nnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F15 compound treatment 156211.0 -1050.0 -0.03 121306.0 -6950.0 -0.21 139130.0 -7218.98881695099 -0.18181428766205 -0.2397 -0.8659 3625620 CBKinase1_002673 CC(=O)Nc1ccccc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F16 compound treatment 166293.0 9030.0 0.22 121508.0 -6750.0 -0.2 143176.0 -3172.98881695099 -0.0788403280121997 -0.035 -0.1137 3625621 CBKinase1_002674 Brc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2Cc4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F17 mock treatment 139642.0 -17600.0 -0.46 100066.0 -28200.0 -0.92 130050.0 -16298.988816951 -0.423459787570252 -1.0411 -0.9377 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F18 mock treatment 126830.0 -30400.0 -0.84 126848.0 -1410.0 -0.04 136651.0 -9697.98881695099 -0.246305439166239 -0.6493 -0.7432 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F19 compound treatment 171481.0 14200.0 0.34 122081.0 -6180.0 -0.18 154087.0 7738.01118304901 0.185562621484429 0.1975 0.4607 3625622 CBKinase1_002675 COc1cc(Cl)c(C)cc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F20 compound treatment 169016.0 11800.0 0.28 130929.0 2670.0 0.08 148963.0 2614.01118304901 0.0637288013585606 0.2445 0.8148 3625623 CBKinase1_002676 CCc1ccccc1OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F21 compound treatment 169341.0 12100.0 0.29 133899.0 5640.0 0.16 160000.0 13651.011183049 0.321300264700935 0.4459 0.9652 3625624 CBKinase1_002677 Clc1ccc(OCCCCSc2ncccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F22 compound treatment 173988.0 16700.0 0.4 133242.0 4980.0 0.14 161655.0 15306.011183049 0.358398374556087 0.5181 0.9363 3625625 CBKinase1_002678 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3ccc(NC(=O)c4ccco4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F23 compound treatment 160199.0 2940.0 0.07 201789.0 73500.0 1.68 154079.0 7730.01118304901 0.185375510171745 1.1173 0.6615 3625626 CBKinase1_002679 COc1cc(OC)c(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 F24 compound treatment 171300.0 14000.0 0.34 143419.0 15200.0 0.42 166431.0 20082.011183049 0.4633505617575 0.7019 0.9917 3625627 CBKinase1_002680 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)OCc3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G01 compound treatment 169871.0 12600.0 0.3 138068.0 9810.0 0.27 149262.0 2913.01118304901 0.0709493957848336 0.3744 0.9022 3625628 CBKinase1_002681 Cc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34)n(n1)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G02 compound treatment 159224.0 1960.0 0.05 124080.0 -4180.0 -0.12 146755.0 406.011183049006 0.00996998817240992 -0.0373 -0.2805 3625629 CBKinase1_002682 FC(F)(F)c1ccc(Cl)c(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G03 mock treatment 157166.0 -94.6 0.0 129720.0 1460.0 0.04 132610.0 -13738.988816951 -0.353796677831881 -0.1813 -0.5087 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G04 mock treatment 141414.0 -15800.0 -0.42 123607.0 -4650.0 -0.14 128461.0 -17887.988816951 -0.467329449509237 -0.589 -0.92 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G05 compound treatment 179076.0 21800.0 0.51 133183.0 4930.0 0.14 149177.0 2828.01118304901 0.0688981443316444 0.4154 0.7784 3625630 CBKinase1_002683 COc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G06 compound treatment 161642.0 4380.0 0.11 123131.0 -5130.0 -0.15 141475.0 -4873.98881695099 -0.121793048882953 -0.0956 -0.43 3026510 CBKinase1_002684 FC(F)(F)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G07 compound treatment 155406.0 -1850.0 -0.05 125993.0 -2260.0 -0.07 134336.0 -12012.988816951 -0.30752004056533 -0.2427 -0.7631 1309428 CBKinase1_002685 OC(CNC1CCCC1)Cn2c3ccccc3c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G08 compound treatment 172284.0 15000.0 0.36 130550.0 2290.0 0.07 153484.0 7135.01118304901 0.171432292966421 0.3439 0.8542 3625631 CBKinase1_002686 NCCc1c[nH]c2ccc(OCC(=O)O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G09 compound treatment 190901.0 33600.0 0.76 131083.0 2830.0 0.08 163145.0 16796.011183049 0.391473246922726 0.7124 0.8285 1873465 CBKinase1_002687 Fc1ccccc1C2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccccc3C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G10 compound treatment 180197.0 22900.0 0.53 140006.0 11700.0 0.33 137386.0 -8962.98881695099 -0.227071322504909 0.3662 0.5495 3625632 CBKinase1_002688 Cc1ccccc1CN(CC(=O)N)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G11 compound treatment 161591.0 4330.0 0.11 140748.0 12500.0 0.35 157567.0 11218.011183049 0.266061059712051 0.4151 0.9234 3625633 CBKinase1_002689 FC(F)(F)c1ccc(N2CCOCC2)c(NC(=O)COc3ccc(Br)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G12 compound treatment 180682.0 23400.0 0.55 135849.0 7590.0 0.21 155935.0 9586.01118304901 0.228531079298745 0.5705 0.9071 3625634 CBKinase1_002690 COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G13 compound treatment 157036.0 -225.0 -0.01 139282.0 11000.0 0.31 154812.0 8463.01118304901 0.202480043517681 0.2911 0.7909 1286750 CBKinase1_002691 Cc1ccc2n(CC(O)CN3C(=O)CNC3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G14 compound treatment 152483.0 -4780.0 -0.12 126800.0 -1460.0 -0.04 146563.0 214.011183049006 0.00525855355636622 -0.0913 -0.7119 3625635 CBKinase1_002692 CCOc1ccccc1OCC(=O)Nc2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G15 compound treatment 156139.0 -1120.0 -0.03 133247.0 4990.0 0.14 152826.0 6477.01118304901 0.155950860074637 0.1559 0.7324 3625636 CBKinase1_002693 CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G16 compound treatment 155267.0 -1990.0 -0.05 132916.0 4660.0 0.13 139418.0 -6930.98881695099 -0.174391783181719 -0.0528 -0.235 3625637 CBKinase1_002694 CC1C2N(C(C(C)C1=O)c3ccco3)C(=O)C4C(C5OC42C=C5)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G17 compound treatment 169992.0 12700.0 0.31 131774.0 3520.0 0.1 148965.0 2616.01118304901 0.0637771462453724 0.2715 0.8274 3625638 CBKinase1_002695 NS(=O)(=O)c1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G18 compound treatment 181137.0 23900.0 0.56 126471.0 -1790.0 -0.05 135977.0 -10371.988816951 -0.264027986649665 0.138 0.2236 3625639 CBKinase1_002696 CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G19 mock treatment 168493.0 11200.0 0.27 124089.0 -4170.0 -0.12 137698.0 -8650.98881695099 -0.218935604833291 -0.041 -0.1109 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G20 mock treatment 179356.0 22100.0 0.52 128656.0 398.0 0.01 150328.0 3979.01118304901 0.0965787639126506 0.3606 0.6862 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G21 compound treatment 178296.0 21000.0 0.49 133243.0 4990.0 0.14 138048.0 -8300.98881695099 -0.209829444370098 0.2456 0.4429 3625640 CBKinase1_002697 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G22 compound treatment 178761.0 21500.0 0.5 144088.0 15800.0 0.43 157969.0 11620.011183049 0.275246419090674 0.7 0.9732 3625641 CBKinase1_002698 CCOc1ccc(NC(=O)C(C)Sc2nc3ccccc3s2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G23 compound treatment 163648.0 6390.0 0.16 137125.0 8870.0 0.25 154068.0 7719.01118304901 0.185118216527749 0.3409 0.9811 3625642 CBKinase1_002699 Cc1nnc(SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 G24 compound treatment 165570.0 8310.0 0.2 144952.0 16700.0 0.46 160574.0 14225.011183049 0.334210264468435 0.573 0.9542 3625643 CBKinase1_002700 Cc1ccc(cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H01 compound treatment 160418.0 3160.0 0.08 151599.0 23300.0 0.62 113896.0 -32452.988816951 -0.893542380560366 -0.111 -0.1017 1870200 CBKinase1_002701 COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H02 compound treatment 154567.0 -2690.0 -0.07 136252.0 7990.0 0.23 144297.0 -2051.98881695099 -0.050797593196999 0.0616 0.2561 1625958 CBKinase1_002702 Cc1cccc(C)c1OCC(=O)Nc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H03 mock treatment 151347.0 -5910.0 -0.15 127354.0 -904.0 -0.03 139712.0 -6636.98881695099 -0.16682947215389 -0.1982 -0.8771 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H04 mock treatment 160689.0 3430.0 0.08 135221.0 6960.0 0.2 129156.0 -17192.988816951 -0.448081568574425 -0.0961 -0.1935 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H05 compound treatment 163061.0 5800.0 0.14 125225.0 -3030.0 -0.09 130359.0 -15989.988816951 -0.414985271128519 -0.2089 -0.4667 3625644 CBKinase1_002703 COC(=O)c1c(C)c(C)sc1NC(=O)C2C(C3CC2C=C3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H06 compound treatment 178973.0 21700.0 0.51 132288.0 4030.0 0.12 147531.0 1182.01118304901 0.028951828475939 0.3765 0.7217 3625645 CBKinase1_002704 Cc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H07 compound treatment 177430.0 20200.0 0.47 132434.0 4180.0 0.12 144822.0 -1526.98881695099 -0.037735612137707 0.3208 0.6543 3625646 CBKinase1_002705 OCc1ccccc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H08 compound treatment 171899.0 14600.0 0.35 129600.0 1340.0 0.04 133417.0 -12931.988816951 -0.332091313197796 0.0325 0.0671 3625647 CBKinase1_002706 COC(=O)c1c(NC(=O)CC2Sc3ccccc3NC2=O)sc4CC(C)CCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H09 compound treatment 171844.0 14600.0 0.35 125347.0 -2910.0 -0.09 124938.0 -21410.988816951 -0.56636239471651 -0.1752 -0.2614 3625648 CBKinase1_002707 Cc1cc(C)c(C)c(OCC(=O)NCCN2CCOCC2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H10 compound treatment 182608.0 25300.0 0.59 135552.0 7290.0 0.21 150742.0 4393.01118304901 0.106484825339288 0.5194 0.8229 3625649 CBKinase1_002708 Cc1nnc(SCC(=O)NCC2CCCO2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H11 compound treatment 162189.0 4930.0 0.12 146409.0 18200.0 0.49 154545.0 8196.01118304901 0.196258849971595 0.4681 0.8595 1524322 CBKinase1_002709 CC(Oc1ccc(F)cc1)C(=O)Nc2sc3CCCCc3c2C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H12 compound treatment 167791.0 10500.0 0.25 142387.0 14100.0 0.39 147611.0 1262.01118304901 0.0309032499538644 0.3897 0.8356 3625650 CBKinase1_002710 FC(Cl)C(F)(F)Oc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H13 compound treatment 150636.0 -6620.0 -0.17 140570.0 12300.0 0.34 98997.0 -47351.988816951 -1.38025936834499 -0.697 -0.4868 3625651 CBKinase1_002711 Cc1ccsc1C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H14 compound treatment 155361.0 -1900.0 -0.05 127032.0 -1230.0 -0.04 144197.0 -2151.98881695099 -0.0532907300362703 -0.0789 -0.9874 3625652 CBKinase1_002712 Cc1cc(Br)c(NC(=O)CSc2nnc(o2)c3ccccc3)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H15 compound treatment 161489.0 4230.0 0.1 126293.0 -1960.0 -0.06 142371.0 -3977.98881695099 -0.0991071194616848 -0.0303 -0.1955 3625653 CBKinase1_002713 COC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc3CCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H16 compound treatment 157947.0 686.0 0.02 133299.0 5040.0 0.14 127094.0 -19254.988816951 -0.505463762388651 -0.199 -0.3786 2068543 CBKinase1_002714 CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc3CCCCCc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H17 compound treatment 159159.0 1900.0 0.05 126238.0 -2020.0 -0.06 137148.0 -9200.98881695099 -0.233289002630583 -0.1416 -0.5775 3625654 CBKinase1_002715 COc1cc2c(cc1NC(=O)Cc3ccccc3[N+](=O)[O-])oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H18 compound treatment 174079.0 16800.0 0.4 131887.0 3630.0 0.1 135198.0 -11150.988816951 -0.284613242874897 0.1261 0.2516 3625655 CBKinase1_002716 [O-][N+](=O)c1ccc2C(=O)N(CCC(=O)Nc3ccccc3I)C(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H19 mock treatment 170615.0 13400.0 0.32 129803.0 1550.0 0.04 135146.0 -11202.988816951 -0.285991261395929 0.0454 0.1053 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H20 mock treatment 167228.0 9970.0 0.24 124456.0 -3800.0 -0.11 118744.0 -27604.988816951 -0.746643619124058 -0.3564 -0.4497 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H21 compound treatment 154536.0 -2720.0 -0.07 117275.0 -11000.0 -0.33 110542.0 -35806.988816951 -0.998318158025467 -0.8079 -0.7662 3625656 CBKinase1_002717 Cc1cc(C)c(C)c(OCC(=O)NCc2ccco2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H22 compound treatment 183585.0 26300.0 0.61 144684.0 16400.0 0.45 161067.0 14718.011183049 0.345261654388386 0.8097 0.9743 3625657 CBKinase1_002718 Cc1ccc(OCC(=O)Nc2ncccn2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H23 compound treatment 182863.0 25600.0 0.59 158533.0 30300.0 0.79 161156.0 14807.011183049 0.347253121259059 0.9985 0.9541 1874949 CBKinase1_002719 O=C(NCc1cccnc1)c2c(NC(=O)c3ccco3)sc4CCCCc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 H24 compound treatment 179053.0 21800.0 0.51 157337.0 29100.0 0.76 159507.0 13158.011183049 0.310175056950963 0.913 0.9438 3625658 CBKinase1_002720 CN(C)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I01 compound treatment 122191.0 -35100.0 -0.98 120133.0 -8120.0 -0.24 138735.0 -7613.98881695099 -0.192017919818594 -0.8172 -0.7949 3625659 CBKinase1_002721 Cc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I02 compound treatment 143317.0 -13900.0 -0.36 123255.0 -5000.0 -0.15 144573.0 -1775.98881695099 -0.0439250781113996 -0.3205 -0.8121 3625660 CBKinase1_002722 CN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I03 compound treatment 149534.0 -7730.0 -0.2 134496.0 6240.0 0.18 144575.0 -1773.98881695099 -0.0438753229865199 -0.0371 -0.1382 3625661 CBKinase1_002723 Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I04 compound treatment 159109.0 1850.0 0.05 129668.0 1410.0 0.04 147918.0 1569.01118304901 0.0383823784740117 0.0721 0.9972 3625662 CBKinase1_002724 CC(=O)c1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I05 mock treatment 149672.0 -7590.0 -0.19 123767.0 -4490.0 -0.13 144313.0 -2035.98881695099 -0.0503988442209365 -0.2175 -0.9058 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I06 mock treatment 179843.0 22600.0 0.53 130543.0 2290.0 0.07 153089.0 6740.01118304901 0.162146549694124 0.4359 0.7849 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I07 compound treatment 149904.0 -7360.0 -0.19 137826.0 9570.0 0.27 151925.0 5576.01118304901 0.1346459436764 0.1242 0.3508 3625663 CBKinase1_002725 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnnn3c4ccccc4)c5cccc6cccc2c56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I08 compound treatment 143749.0 -13500.0 -0.35 130622.0 2360.0 0.07 165190.0 18841.011183049 0.43637544748375 0.0882 0.1563 3625664 CBKinase1_002726 Cc1cccc(C)c1OC(=O)CCN2C(=O)C3C(C4C=CC3C5CC54)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I09 compound treatment 157459.0 198.0 0.0 135424.0 7170.0 0.2 160683.0 14334.011183049 0.336656598120927 0.3142 0.7996 3625665 CBKinase1_002727 CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c2ccc(C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I10 compound treatment 180460.0 23200.0 0.54 139723.0 11500.0 0.32 159760.0 13411.011183049 0.315888624572512 0.6787 0.9658 3625666 CBKinase1_002728 O=C(CCN1C(=O)c2cccc3cccc(C1=O)c23)N4CCN(CC4)c5ncccn5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I11 compound treatment 157325.0 64.4 0.0 129837.0 1580.0 0.05 148036.0 1687.01118304901 0.0412531097141518 0.0511 0.8303 3625667 CBKinase1_002729 CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I12 compound treatment 159214.0 1950.0 0.05 123474.0 -4780.0 -0.14 149211.0 2862.01118304901 0.0697187807251387 -0.0134 -0.0813 3625668 CBKinase1_002730 Cn1c(SCC(=O)Nc2ccc3c(c2)oc4ccccc43)nnc1c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I13 compound treatment 117008.0 -40300.0 -1.15 117375.0 -10900.0 -0.33 134188.0 -12160.988816951 -0.311466633398589 -1.0313 -0.8371 3625669 CBKinase1_002731 Cc1sc2ncnc(SCC(=O)NC3CCCCC3)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I14 compound treatment 139202.0 -18100.0 -0.48 126346.0 -1910.0 -0.06 136972.0 -9376.98881695099 -0.237893417761254 -0.4449 -0.8304 3625670 CBKinase1_002732 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3s2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I15 compound treatment 145023.0 -12200.0 -0.32 131720.0 3460.0 0.1 139195.0 -7153.98881695099 -0.180137811156903 -0.2298 -0.608 3625671 CBKinase1_002733 COc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I16 compound treatment 147049.0 -10200.0 -0.26 127951.0 -307.0 -0.01 144633.0 -1715.98881695099 -0.0424327101271993 -0.1814 -0.6809 3625672 CBKinase1_002734 CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I17 compound treatment 149959.0 -7300.0 -0.19 135947.0 7690.0 0.22 144858.0 -1490.98881695099 -0.0368415907271423 -0.0036 -0.0124 3625673 CBKinase1_002735 CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(CC2)c3ccc(F)cc3)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I18 compound treatment 170478.0 13200.0 0.32 127904.0 -354.0 -0.01 165109.0 18760.011183049 0.434607643758176 0.428 0.7955 3625674 CBKinase1_002736 CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc4CCCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I19 compound treatment 149706.0 -7550.0 -0.19 135879.0 7620.0 0.22 152586.0 6237.01118304901 0.150287881917677 0.0996 0.3058 3625675 CBKinase1_002737 Oc1ccnc(SCC(=O)N2CCCc3ccccc23)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I20 compound treatment 148124.0 -9140.0 -0.23 130706.0 2450.0 0.07 165608.0 19259.011183049 0.445484244325818 0.1625 0.3197 3625676 CBKinase1_002738 CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I21 mock treatment 158179.0 918.0 0.02 135034.0 6780.0 0.19 153178.0 6829.01118304901 0.164240828648169 0.2188 0.8628 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I22 mock treatment 188600.0 31300.0 0.71 133046.0 4790.0 0.14 153059.0 6710.01118304901 0.161440344098308 0.5841 0.7847 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I23 compound treatment 153937.0 -3320.0 -0.08 134376.0 6120.0 0.17 148247.0 1898.01118304901 0.0463808654203055 0.0787 0.3967 3625677 CBKinase1_002739 Cc1nnc(Nc2ccc(OCC(=O)N3CCN(CC3)c4ccccc4)cc2)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 I24 compound treatment 170355.0 13100.0 0.31 272028.0 144000.0 2.73 138923.0 -7425.98881695099 -0.187158117444655 1.6489 0.5989 3625678 CBKinase1_002740 CN(CC(=O)Nc1cccc(c1)C(=O)C)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J01 compound treatment 142773.0 -14500.0 -0.38 117839.0 -10400.0 -0.31 134054.0 -12294.988816951 -0.315043361947382 -0.5819 -0.9961 3625679 CBKinase1_002741 O=C(CN1CCCCC1)Nc2ccc(NC(=O)CN3CCCCC3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J02 compound treatment 144604.0 -12700.0 -0.33 119588.0 -8670.0 -0.26 130125.0 -16223.988816951 -0.421401186746101 -0.5831 -0.9813 3625680 CBKinase1_002742 OC(=O)c1cccc(NC(=O)c2ccc3C(=O)N(Cc4cccnc4)C(=O)c3c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J03 compound treatment 140091.0 -17200.0 -0.45 123987.0 -4270.0 -0.13 123526.0 -22822.988816951 -0.60675531843355 -0.684 -0.8918 3625681 CBKinase1_002743 Cc1ccc(cc1)N(Cc2cc3ccccc3nc2O)C(=O)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J04 compound treatment 161046.0 3790.0 0.09 134158.0 5900.0 0.17 140608.0 -5740.98881695099 -0.143874356892963 0.0676 0.2818 3625682 CBKinase1_002744 O=C(CN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccccc5C(=O)Oc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J05 mock treatment 139545.0 -17700.0 -0.47 117618.0 -10600.0 -0.32 138996.0 -7352.98881695099 -0.185272727077037 -0.5624 -0.9425 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J06 mock treatment 151838.0 -5420.0 -0.14 124810.0 -3450.0 -0.1 147077.0 728.011183049006 0.0178581702547631 -0.1276 -0.7429 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J07 compound treatment 163185.0 5920.0 0.15 125798.0 -2460.0 -0.07 149692.0 3343.01118304901 0.0813089984069004 0.0891 0.4917 3625683 CBKinase1_002745 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(Cl)c3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J08 compound treatment 170801.0 13500.0 0.32 140526.0 12300.0 0.34 151586.0 5237.01118304901 0.126598022015685 0.4569 0.9383 3625684 CBKinase1_002746 Cc1ccc(F)cc1NC(=O)CSc2nnc(o2)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J09 compound treatment 171606.0 14300.0 0.34 136988.0 8730.0 0.25 154134.0 7785.01118304901 0.1866617076767 0.4474 0.9703 3625685 CBKinase1_002747 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(O)c3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J10 compound treatment 172346.0 15100.0 0.36 137817.0 9560.0 0.27 163252.0 16903.011183049 0.393836708094567 0.5897 0.988 3625686 CBKinase1_002748 CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J11 compound treatment 163296.0 6040.0 0.15 135250.0 6990.0 0.2 150779.0 4430.01118304901 0.107368861062156 0.2615 0.9713 3625687 CBKinase1_002749 Cc1ccc(C)c(OCC(=O)Nc2cccc(Oc3ccc4C(=O)NC(=O)c4c3)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J12 compound treatment 160316.0 3060.0 0.08 130116.0 1860.0 0.05 151836.0 5487.01118304901 0.132534765634896 0.151 0.9343 3625688 CBKinase1_002750 O=S(=O)(NCc1ccco1)c2ccc(Oc3ccccc3)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J13 compound treatment 147773.0 -9490.0 -0.24 116426.0 -11800.0 -0.36 134069.0 -12279.988816951 -0.314642818191196 -0.5298 -0.9881 3625689 CBKinase1_002751 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(Oc4ccccc4)c3)C(=O)c5cccs5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J14 compound treatment 122724.0 -34500.0 -0.96 114409.0 -13800.0 -0.42 126720.0 -19628.988816951 -0.515961217951234 -1.099 -0.9374 3625690 CBKinase1_002752 COc1ccc(cc1NC(=O)C2(CCCCC2)c3ccc(OC)c(OC)c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J15 compound treatment 136099.0 -21200.0 -0.56 114647.0 -13600.0 -0.42 128109.0 -18239.988816951 -0.477113907250172 -0.8417 -0.9923 3625691 CBKinase1_002753 Cc1ccc(cc1)S(=O)(=O)c2nc(SCC(=O)c3ccc(Cl)cc3)sc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J16 compound treatment 155552.0 -1710.0 -0.04 126052.0 -2210.0 -0.06 133159.0 -13189.988816951 -0.339017438788559 -0.2577 -0.7411 3625692 CBKinase1_002754 O=C(CSc1nnc2scc(c3ccccc3)n12)Nc4nsc(n4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J17 compound treatment 128921.0 -28300.0 -0.77 103012.0 -25200.0 -0.81 132530.0 -13818.988816951 -0.355954982636282 -1.1198 -0.9528 3625693 CBKinase1_002755 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc2ccco2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J18 compound treatment 148349.0 -8910.0 -0.23 137017.0 8760.0 0.25 148894.0 2545.01118304901 0.0620605179828968 0.046 0.1348 3625694 CBKinase1_002756 Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J19 compound treatment 151521.0 -5740.0 -0.15 124569.0 -3690.0 -0.11 137227.0 -9121.98881695099 -0.231224037020275 -0.2803 -0.9532 3625695 CBKinase1_002757 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J20 compound treatment 154971.0 -2290.0 -0.06 134848.0 6590.0 0.19 147018.0 669.011183049006 0.0164140638391339 0.0841 0.4288 3625696 CBKinase1_002758 OC(=O)c1cc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)ccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J21 mock treatment 164557.0 7300.0 0.18 127355.0 -903.0 -0.03 155853.0 9504.01118304901 0.226635142228309 0.2185 0.7549 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J22 mock treatment 161670.0 4410.0 0.11 132944.0 4690.0 0.13 151169.0 4820.01118304901 0.116674251914243 0.2072 0.9962 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J23 compound treatment 161381.0 4120.0 0.1 124283.0 -3970.0 -0.12 148197.0 1848.01118304901 0.0451663947391846 0.0171 0.1057 3625697 CBKinase1_002759 Cc1ccc(OCC(=O)NCCN2CCOCC2)c(Br)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 J24 compound treatment 169045.0 11800.0 0.28 136644.0 8390.0 0.24 153064.0 6715.01118304901 0.161558054448727 0.3934 0.9764 3625698 CBKinase1_002760 Cc1ccc(O)c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K01 compound treatment 135098.0 -22200.0 -0.59 106872.0 -21400.0 -0.67 126584.0 -19764.988816951 -0.519785362768758 -1.0322 -0.9944 3625699 CBKinase1_002761 CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K02 compound treatment 166393.0 9130.0 0.22 132149.0 3890.0 0.11 142180.0 -4168.98881695099 -0.103931713247453 0.1322 0.4917 3625700 CBKinase1_002762 Brc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K03 compound treatment 155576.0 -1680.0 -0.04 122754.0 -5500.0 -0.16 141257.0 -5091.98881695099 -0.127333166111965 -0.1921 -0.9095 1399964 CBKinase1_002763 Brc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K04 compound treatment 176573.0 19300.0 0.45 139871.0 11600.0 0.32 169768.0 23419.011183049 0.534881938429714 0.758 0.9807 1740818 CBKinase1_002764 COc1ccccc1NC(=O)c2ccc(OCC(=O)O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K05 compound treatment 155957.0 -1300.0 -0.03 128948.0 690.0 0.02 142843.0 -3505.98881695099 -0.0872108331184897 -0.0577 -0.6054 3625701 CBKinase1_002765 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)N3CCN(CC3)c4ccccc4)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K06 compound treatment 146277.0 -11000.0 -0.28 137349.0 9090.0 0.26 154789.0 8440.01118304901 0.201944551406154 0.1003 0.2323 3625702 CBKinase1_002766 COc1ccccc1NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K07 mock treatment 118280.0 -39000.0 -1.1 123547.0 -4710.0 -0.14 150242.0 3893.01118304901 0.0945176564768397 -0.6634 -0.5938 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K08 mock treatment 171299.0 14000.0 0.34 127479.0 -779.0 -0.02 157305.0 10956.011183049 0.260062051796539 0.3309 0.7781 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K09 compound treatment 178040.0 20800.0 0.49 130038.0 1780.0 0.05 157538.0 11189.011183049 0.265397534740958 0.4643 0.833 1878325 CBKinase1_002767 Cc1cc(C)n(n1)S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K10 compound treatment 173014.0 15800.0 0.37 135941.0 7680.0 0.22 163398.0 17049.011183049 0.397059099702988 0.5709 0.9716 3625703 CBKinase1_002768 CCn1c(SCC(=O)N)nnc1c2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K11 compound treatment 158974.0 1710.0 0.04 130994.0 2740.0 0.08 156591.0 10242.011183049 0.243663191809619 0.2106 0.8115 3625704 CBKinase1_002769 [O-][N+](=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K12 compound treatment 170819.0 13600.0 0.32 143986.0 15700.0 0.43 165153.0 18804.011183049 0.435568041188892 0.6879 0.9918 3625705 CBKinase1_002770 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K13 compound treatment 140171.0 -17100.0 -0.45 108379.0 -19900.0 -0.62 128217.0 -18131.988816951 -0.47410928258259 -0.8934 -0.9891 1320012 CBKinase1_002771 Cc1ccc(CNC(=O)c2cccc(Cn3cc(Cl)cn3)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K14 compound treatment 160640.0 3380.0 0.08 125272.0 -2990.0 -0.09 149670.0 3321.01118304901 0.0807796729454426 0.0442 0.3039 3625706 CBKinase1_002772 CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K15 mock treatment 164019.0 6760.0 0.17 118886.0 -9370.0 -0.28 147689.0 1340.01118304901 0.0328049047423788 -0.0485 -0.1476 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K16 mock treatment 172869.0 15600.0 0.37 120495.0 -7760.0 -0.23 142970.0 -3378.98881695099 -0.0840162942003167 0.0321 0.0719 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K17 compound treatment 157956.0 695.0 0.02 113065.0 -15200.0 -0.47 134965.0 -11383.988816951 -0.290791652133775 -0.4279 -0.7766 3625707 CBKinase1_002773 COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K18 compound treatment 131777.0 -25500.0 -0.69 129248.0 990.0 0.03 158136.0 11787.011183049 0.279055402237743 -0.2204 -0.2961 3625708 CBKinase1_002774 CC1=C(C(c2ccco2)n3ncnc3N1)C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K19 compound treatment 143243.0 -14000.0 -0.37 127491.0 -767.0 -0.02 154677.0 8328.01118304901 0.199335817480872 -0.1087 -0.2608 3625709 CBKinase1_002775 Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1c3cccc(N)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K20 compound treatment 165967.0 8710.0 0.21 122355.0 -5900.0 -0.18 147294.0 945.011183049006 0.0231647530487855 0.0344 0.1246 3625710 CBKinase1_002776 Cc1ccccc1c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K21 compound treatment 181881.0 24600.0 0.57 132830.0 4570.0 0.13 158238.0 11889.011183049 0.28137988053125 0.5676 0.8732 3625711 CBKinase1_002777 [O-][N+](=O)c1ccc(cc1NCc2ccco2)N3CCN(CC3)S(=O)(=O)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K22 compound treatment 183599.0 26300.0 0.61 144829.0 16600.0 0.45 164162.0 17813.011183049 0.413874238244573 0.8516 0.9857 3625712 CBKinase1_002778 CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K23 mock treatment 165545.0 8280.0 0.2 122982.0 -5280.0 -0.16 150601.0 4252.01118304901 0.103113996104812 0.0857 0.3116 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 K24 mock treatment 167457.0 10200.0 0.25 148537.0 20300.0 0.55 161547.0 15198.011183049 0.35598910497185 0.6639 0.9513 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L01 compound treatment 169812.0 12600.0 0.3 143550.0 15300.0 0.42 161224.0 14875.011183049 0.3487739486301 0.6179 0.9908 1862959 CBKinase1_002779 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cc(F)c(F)cc4Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L02 compound treatment 153823.0 -3440.0 -0.09 125392.0 -2870.0 -0.08 145810.0 -538.988816950994 -0.0132764752770991 -0.1062 -0.8746 3625713 CBKinase1_002780 Cc1c(NC(=O)CCCC(=O)O)cccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L03 compound treatment 180219.0 23000.0 0.54 131865.0 3610.0 0.1 148590.0 2241.01118304901 0.0547014824952208 0.4003 0.7306 3625714 CBKinase1_002781 Clc1cccc(NC(=O)C(=O)NCc2ccccn2)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L04 compound treatment 182859.0 25600.0 0.59 133836.0 5580.0 0.16 157179.0 10830.011183049 0.257173502471202 0.582 0.8753 1479695 CBKinase1_002782 CCOC(=O)c1c(NC(=O)c2cc(ccc2OC)S(=O)(=O)N3CCOCC3)sc4CCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L05 compound treatment 174755.0 17500.0 0.41 141046.0 12800.0 0.35 149178.0 2829.01118304901 0.0689222832815544 0.4835 0.88 3625715 CBKinase1_002783 CCCC(=O)N(Cc1cc2cccc(C)c2nc1O)c3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L06 compound treatment 179143.0 21900.0 0.51 127822.0 -436.0 -0.01 134700.0 -11648.988816951 -0.297830590740166 0.1162 0.1962 3625716 CBKinase1_002784 Cc1cccc(NC(=O)Cn2nc(c3ccc(Cl)cc3)c4ccccc4c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L07 mock treatment 166988.0 9730.0 0.24 127756.0 -502.0 -0.01 144539.0 -1809.98881695099 -0.0447710157763159 0.1018 0.4235 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L08 mock treatment 173849.0 16600.0 0.39 122048.0 -6210.0 -0.18 148738.0 2389.01118304901 0.0582859879053137 0.1545 0.3521 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L09 compound treatment 180604.0 23300.0 0.54 135636.0 7380.0 0.21 151510.0 5161.01118304901 0.124791358391665 0.5062 0.8502 3625717 CBKinase1_002785 COC(=O)c1c(C)c(sc1NC(=O)C(C)Oc2ccc(F)cc2)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L10 compound treatment 178101.0 20800.0 0.49 136682.0 8420.0 0.24 155634.0 9285.01118304901 0.221566769858257 0.547 0.9323 3625718 CBKinase1_002786 Cc1ccc(O)c(CNc2nc3ccccc3n2CC=C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L11 compound treatment 171661.0 14400.0 0.34 142302.0 14000.0 0.39 158866.0 12517.011183049 0.295658613767931 0.593 0.9941 3625719 CBKinase1_002787 COC(=O)c1ccccc1NC(=O)C(C)Oc2ccccc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L12 compound treatment 173140.0 15900.0 0.38 147126.0 18900.0 0.51 164466.0 18117.011183049 0.420543103912712 0.7563 0.9919 1315657 CBKinase1_002788 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)c3ccncc3)S(=O)(=O)c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L13 compound treatment 153779.0 -3480.0 -0.09 140459.0 12200.0 0.34 155596.0 9247.01118304901 0.220686609415087 0.2723 0.6582 3625720 CBKinase1_002789 OC1=C(C(N(Cc2ccco2)C1=O)c3cccs3)C(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L14 compound treatment 156158.0 -1100.0 -0.03 135345.0 7090.0 0.2 152278.0 5929.01118304901 0.143007611987642 0.1823 0.736 3625721 CBKinase1_002790 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3cc(ccc3C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L15 mock treatment 156615.0 -646.0 -0.02 128838.0 580.0 0.02 151465.0 5116.01118304901 0.123721206686785 0.0718 0.5705 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L16 mock treatment 160946.0 3690.0 0.09 127014.0 -1240.0 -0.04 147635.0 1286.01118304901 0.031488477646335 0.0497 0.4836 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L17 compound treatment 174004.0 16700.0 0.4 136566.0 8310.0 0.23 148523.0 2174.01118304901 0.0530776320751966 0.3951 0.8513 1355760 CBKinase1_002791 Cc1ccnc(NC(c2ccccn2)c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L18 compound treatment 169298.0 12000.0 0.29 130906.0 2650.0 0.08 140132.0 -6216.98881695099 -0.156052068460421 0.1211 0.3585 3625722 CBKinase1_002792 Cc1ccc(cn1)C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L19 compound treatment 159895.0 2630.0 0.07 136473.0 8220.0 0.23 134488.0 -11860.988816951 -0.303470954359488 -0.004 -0.0103 3625723 CBKinase1_002793 COc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L20 compound treatment 177262.0 20000.0 0.47 128290.0 32.3 0.0 147755.0 1406.01118304901 0.0344132411883796 0.2919 0.6191 3625724 CBKinase1_002794 COc1ccccc1CNC(=O)c2cccc(NC(=O)c3ccccc3)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L21 compound treatment 181013.0 23800.0 0.55 140150.0 11900.0 0.33 142282.0 -4066.98881695099 -0.101354465054028 0.4513 0.6924 3625725 CBKinase1_002795 Cc1cccc(C)c1OCC(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L22 compound treatment 190499.0 33200.0 0.75 142689.0 14400.0 0.4 160371.0 14022.011183049 0.329649815697513 0.8545 0.9359 3625726 CBKinase1_002796 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Nc3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L23 mock treatment 178513.0 21300.0 0.5 148185.0 19900.0 0.54 158678.0 12329.011183049 0.291389989321846 0.7665 0.9714 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 L24 mock treatment 173840.0 16600.0 0.39 155016.0 26800.0 0.71 163635.0 17286.011183049 0.40228379022908 0.8673 0.9604 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M01 compound treatment 123534.0 -33700.0 -0.94 119349.0 -8910.0 -0.27 129192.0 -17156.988816951 -0.447087108679097 -0.9543 -0.8892 3625727 CBKinase1_002797 COc1ccc(NC(=O)CSc2nnc(c3cccs3)n2c4ccc(F)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M02 compound treatment 120142.0 -37100.0 -1.04 118155.0 -10100.0 -0.3 141071.0 -5277.98881695099 -0.132066442447596 -0.8555 -0.7803 3625728 CBKinase1_002798 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(c3)C(F)(F)F)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M03 compound treatment 146437.0 -10800.0 -0.28 135293.0 7040.0 0.2 136329.0 -10019.988816951 -0.254762143394367 -0.1934 -0.4528 3625729 CBKinase1_002799 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc(Br)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M04 compound treatment 147335.0 -9930.0 -0.26 133733.0 5480.0 0.16 146673.0 324.011183049006 0.00795853806322392 -0.0529 -0.1768 3625730 CBKinase1_002800 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M05 compound treatment 151159.0 -6100.0 -0.16 124213.0 -4040.0 -0.12 148437.0 2088.01118304901 0.0509922488342695 -0.1289 -0.6378 3625731 CBKinase1_002801 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)Nc3ccc(cc3)C(=O)C)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M06 compound treatment 168911.0 11700.0 0.28 137688.0 9430.0 0.26 156807.0 10458.011183049 0.248631993526072 0.4582 0.9988 3625732 CBKinase1_002802 COc1ccc(cc1OC)S(=O)(=O)N2CCC(CC2)C(=O)Nc3ccc(NC(=O)C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M07 compound treatment 150438.0 -6820.0 -0.17 129569.0 1310.0 0.04 149495.0 3146.01118304901 0.0765664402985913 -0.0343 -0.177 3625733 CBKinase1_002803 FC(F)(F)c1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M08 compound treatment 144739.0 -12500.0 -0.32 131668.0 3410.0 0.1 166534.0 20185.011183049 0.465580243056573 0.1377 0.2391 1153657 CBKinase1_002804 COc1cc(C)c(cc1C)S(=O)(=O)NCCc2c(C)[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M09 mock treatment 159982.0 2720.0 0.07 133270.0 5010.0 0.14 149015.0 2666.01118304901 0.0649855642882481 0.1588 0.9303 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M10 mock treatment 178573.0 21300.0 0.5 130893.0 2640.0 0.08 157871.0 11522.011183049 0.273009343896637 0.4896 0.8529 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M11 compound treatment 169645.0 12400.0 0.3 148002.0 19700.0 0.53 143911.0 -2437.98881695099 -0.060430209671746 0.4451 0.7248 1216323 CBKinase1_002805 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M12 compound treatment 182583.0 25300.0 0.59 135770.0 7510.0 0.21 151180.0 4831.01118304901 0.116936372489542 0.5285 0.833 3625734 CBKinase1_002806 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M13 mock treatment 129797.0 -27500.0 -0.75 114633.0 -13600.0 -0.42 127648.0 -18700.988816951 -0.489964912904449 -0.9553 -0.9684 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M14 mock treatment 116472.0 -40800.0 -1.16 118900.0 -9360.0 -0.28 121860.0 -24488.988816951 -0.65494310112843 -1.2121 -0.8886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M15 compound treatment 129681.0 -27600.0 -0.75 133388.0 5130.0 0.15 134177.0 -12171.988816951 -0.311760121413763 -0.5295 -0.6406 3625735 CBKinase1_002807 Cn1c(SCC(=O)c2ccc(F)cc2)nnc1c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M16 compound treatment 142784.0 -14500.0 -0.38 128062.0 -196.0 -0.01 148342.0 1993.01118304901 0.0486872703005259 -0.1933 -0.5074 3026563 CBKinase1_002808 Cn1cc(Cl)c(n1)C(=O)NCC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M17 compound treatment 146510.0 -10800.0 -0.28 127483.0 -775.0 -0.02 148161.0 1812.01118304901 0.0442917308471838 -0.1475 -0.5237 3625736 CBKinase1_002809 CC(C)c1cccc(C(C)C)c1NC(=O)Cn2cnc3sc(C)c(C)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M18 compound treatment 167065.0 9800.0 0.24 134802.0 6540.0 0.19 156927.0 10578.011183049 0.251389510826258 0.3893 0.9921 3625737 CBKinase1_002810 Cc1cc(ccc1NC(=O)COc2ccccc2Cl)C(=O)Nc3ccccc3C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M19 compound treatment 156832.0 -429.0 -0.01 131118.0 2860.0 0.08 155560.0 9211.01118304901 0.219852577475941 0.1682 0.7158 3625738 CBKinase1_002811 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccc(cc3)C(=O)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M20 compound treatment 146368.0 -10900.0 -0.28 129785.0 1530.0 0.04 158288.0 11939.011183049 0.28251878654534 0.0263 0.0656 1861573 CBKinase1_002812 CCCn1nnnc1NC(=O)COc2ccc(Cl)c(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M21 compound treatment 162789.0 5530.0 0.14 136445.0 8190.0 0.23 157760.0 11411.011183049 0.270473847091093 0.3676 0.9663 3625739 CBKinase1_002813 CCOC(=O)C1=C(C)Nc2ncnn2C1c3c[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M22 compound treatment 170196.0 12900.0 0.31 136489.0 8230.0 0.23 152113.0 5764.01118304901 0.139101543277025 0.3933 0.9556 3625740 CBKinase1_002814 COC(=O)c1sc2nc(nc(Nc3nc(C)cc(C)n3)c2c1C)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M23 compound treatment 173124.0 15900.0 0.38 136993.0 8740.0 0.25 147919.0 1570.01118304901 0.0384067159866753 0.3818 0.845 3625741 CBKinase1_002815 [O-][N+](=O)c1ccc(cc1)C(=O)CSc2nnc(C3COc4ccccc4O3)n2c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 M24 compound treatment 187630.0 30400.0 0.69 140335.0 12100.0 0.34 150520.0 4171.01118304901 0.101176173745099 0.6524 0.8398 3625742 CBKinase1_002816 CCn1c(SCc2nc(O)c3ccccc3n2)nnc1c4ccccc4Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N01 compound treatment 158933.0 1670.0 0.04 121806.0 -6450.0 -0.19 133705.0 -12643.988816951 -0.324374350128108 -0.2741 -0.7229 3625743 CBKinase1_002817 CCC(=O)N(Cc1cc2ccccc2nc1O)c3cccc(C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N02 compound treatment 150237.0 -7020.0 -0.18 125247.0 -3010.0 -0.09 134928.0 -11420.988816951 -0.291773679995272 -0.3228 -0.9132 3625744 CBKinase1_002818 Cc1cc(O)nc(SCC(=O)N2CCc3ccccc3C2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N03 compound treatment 146858.0 -10400.0 -0.27 124367.0 -3890.0 -0.11 125945.0 -20403.988816951 -0.537802610461755 -0.5314 -0.8687 3625745 CBKinase1_002819 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(NC(=O)C)cc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N04 compound treatment 164776.0 7520.0 0.18 128735.0 477.0 0.01 135615.0 -10733.988816951 -0.273580297210563 -0.0442 -0.134 3625746 CBKinase1_002820 FC(F)(F)Oc1ccc(cc1)N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N05 compound treatment 143210.0 -14100.0 -0.37 128075.0 -183.0 -0.01 134874.0 -11474.988816951 -0.293207356547765 -0.3838 -0.818 3625747 CBKinase1_002821 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(NC(=O)C)cc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N06 compound treatment 138268.0 -19000.0 -0.5 127026.0 -1230.0 -0.04 147370.0 1021.01118304901 0.0250215003282498 -0.2967 -0.5876 1221802 CBKinase1_002822 CCc1ccccc1OCC(=O)Nc2cc(OC)ccc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N07 compound treatment 169053.0 11800.0 0.28 132868.0 4610.0 0.13 149022.0 2673.01118304901 0.065154711494794 0.2775 0.8682 1875354 CBKinase1_002823 COc1cccc(c1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N08 compound treatment 169946.0 12700.0 0.3 130643.0 2390.0 0.07 153095.0 6746.01118304901 0.16228777454104 0.3092 0.8786 1419551 CBKinase1_002824 Cc1cc(SCC(=O)N)nc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N09 mock treatment 155855.0 -1410.0 -0.04 213652.0 85400.0 1.88 150955.0 4606.01118304901 0.111571115148777 1.1314 0.5996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N10 mock treatment 161394.0 4130.0 0.1 134312.0 6050.0 0.17 149036.0 2687.01118304901 0.0654929828359334 0.1958 0.9315 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N11 compound treatment 157232.0 -28.6 0.0 138975.0 10700.0 0.3 152103.0 5754.01118304901 0.138864678789498 0.2524 0.7655 3625748 CBKinase1_002825 OC1=C(C(N(CC2CCCO2)C1=O)c3cccc(Oc4ccccc4)c3)C(=O)c5ccco5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N12 compound treatment 169222.0 12000.0 0.29 140166.0 11900.0 0.33 156617.0 10268.011183049 0.244261647428415 0.4983 0.9925 1449048 CBKinase1_002826 COc1ccc(CCNC(=O)c2c(C)onc2c3c(F)cccc3Cl)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N13 mock treatment 157427.0 166.0 0.0 115666.0 -12600.0 -0.38 134685.0 -11663.988816951 -0.298229403591919 -0.3913 -0.8052 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N14 mock treatment 144259.0 -13000.0 -0.34 116259.0 -12000.0 -0.36 130373.0 -15975.988816951 -0.414601744774197 -0.6449 -0.9964 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N15 compound treatment 137394.0 -19900.0 -0.53 110090.0 -18200.0 -0.57 130341.0 -16007.988816951 -0.415478431450594 -0.8712 -0.992 3625749 CBKinase1_002827 CC(Oc1ccccc1F)C(=O)Nc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N16 compound treatment 328591.0 171000.0 2.82 126935.0 -1320.0 -0.04 133498.0 -12850.988816951 -0.329919370349602 1.4165 0.4985 3625750 CBKinase1_002828 Cc1cccc(C)c1NC(=O)CSc2nnnn2c3c(C)cccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N17 compound treatment 127284.0 -30000.0 -0.82 110519.0 -17700.0 -0.55 119730.0 -26618.988816951 -0.717401857600416 -1.208 -0.9874 1984149 CBKinase1_002829 CC(Oc1ccc(F)cc1)C(=O)NCCN2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N18 compound treatment 149272.0 -7990.0 -0.2 130107.0 1850.0 0.05 149547.0 3198.01118304901 0.0778188714457604 -0.0422 -0.1877 3625751 CBKinase1_002830 CCc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N19 compound treatment 159852.0 2590.0 0.06 134013.0 5760.0 0.16 138674.0 -7674.98881695099 -0.193596095877918 0.0197 0.0752 3625752 CBKinase1_002831 COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N20 compound treatment 158705.0 1440.0 0.04 135181.0 6920.0 0.2 149488.0 3139.01118304901 0.0763978115465969 0.1779 0.8341 3625753 CBKinase1_002832 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2ccccc2C(=O)Nc3cccc4cccnc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N21 compound treatment 159288.0 2030.0 0.05 131659.0 3400.0 0.1 146530.0 181.011183049006 0.00444817856630399 0.0879 0.8005 3625754 CBKinase1_002833 COc1ccc(OCCCSc2ncccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N22 compound treatment 159185.0 1920.0 0.05 133050.0 4790.0 0.14 141803.0 -4545.98881695099 -0.113472643595993 0.0409 0.2226 3625755 CBKinase1_002834 COc1cc(NC(=O)COc2cc(C)c(C)cc2C)c(cc1OC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N23 compound treatment 164968.0 7710.0 0.19 132027.0 3770.0 0.11 147171.0 822.011183049006 0.0201577988561471 0.1824 0.8383 3625756 CBKinase1_002835 COc1cc(NC(=O)COc2cc(C)cc(C)c2C)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 N24 compound treatment 163767.0 6510.0 0.16 137015.0 8760.0 0.25 154909.0 8560.01118304901 0.204737561605494 0.3522 0.9851 3625757 CBKinase1_002836 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Oc3ccc4ccccc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O01 compound treatment 162774.0 5510.0 0.14 121556.0 -6700.0 -0.2 141427.0 -4921.98881695099 -0.12301219845916 -0.1081 -0.3996 3625758 CBKinase1_002837 COc1ccc(cc1)c2cc(=O)[nH]c(SCc3nc(O)c4ccccc4n3)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O02 compound treatment 158951.0 1690.0 0.04 122406.0 -5850.0 -0.17 150540.0 4191.01118304901 0.101654742672465 -0.0174 -0.0844 3625759 CBKinase1_002838 COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O03 compound treatment 164256.0 7000.0 0.17 129867.0 1610.0 0.05 150093.0 3744.01118304901 0.0909439532649628 0.1779 0.8941 3625760 CBKinase1_002839 COc1ccc(OC)c(NC(=O)CSc2nnnn2c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O04 compound treatment 189099.0 31800.0 0.72 128919.0 661.0 0.02 162846.0 16497.011183049 0.384860518688569 0.6513 0.7941 3625761 CBKinase1_002840 OC(=O)C1CC=CCC1C(=O)Nc2cccc(c2)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O05 compound treatment 141638.0 -15600.0 -0.41 99226.0 -29000.0 -0.95 121435.0 -24913.988816951 -0.667328739007865 -1.1677 -0.951 3625762 CBKinase1_002841 COc1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O06 compound treatment 140083.0 -17200.0 -0.45 132589.0 4330.0 0.12 156990.0 10641.011183049 0.252836371253323 -0.0437 -0.082 3625763 CBKinase1_002842 COc1ccc(cc1NC(=O)COc2ccc(C)cc2)c3nn(C)c(=O)c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O07 compound treatment 179649.0 22400.0 0.52 126731.0 -1530.0 -0.04 184596.0 38247.011183049 0.836066968677401 0.7588 0.7687 3087026 CBKinase1_002843 O=S1(=O)N=C(NCc2ccco2)c3ccccc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O08 compound treatment 180349.0 23100.0 0.54 128887.0 629.0 0.02 159997.0 13648.011183049 0.321232669265448 0.5066 0.8081 3625764 CBKinase1_002844 COc1ccc(Cl)cc1NC(=O)CN(Cc2ccccc2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O09 compound treatment 178571.0 21300.0 0.5 130291.0 2030.0 0.06 155302.0 8953.01118304901 0.213869769453871 0.4455 0.8156 3625765 CBKinase1_002845 Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O10 compound treatment 186187.0 28900.0 0.66 137518.0 9260.0 0.26 166477.0 20128.011183049 0.464346515070398 0.801 0.942 3625766 CBKinase1_002846 COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O11 mock treatment 145460.0 -11800.0 -0.31 127505.0 -753.0 -0.02 138813.0 -7535.98881695099 -0.190000870567047 -0.2986 -0.8289 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O12 mock treatment 162307.0 5050.0 0.12 144039.0 15800.0 0.43 164506.0 18157.011183049 0.421419658219166 0.5646 0.9158 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O13 compound treatment 171288.0 14000.0 0.34 113410.0 -14800.0 -0.46 146117.0 -231.988816950994 -0.00570863390096283 -0.0731 -0.129 3625767 CBKinase1_002847 Cc1ccc(cc1)N(Cc2ccco2)C(=O)c3cccc(c3)S(=O)(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O14 compound treatment 151358.0 -5900.0 -0.15 125759.0 -2500.0 -0.07 140404.0 -5944.98881695099 -0.149088615628666 -0.2149 -0.9605 3625768 CBKinase1_002848 Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O15 compound treatment 151611.0 -5650.0 -0.14 121160.0 -7100.0 -0.21 148302.0 1953.01118304901 0.0477163263841429 -0.1774 -0.6823 3625769 CBKinase1_002849 CCn1c(SCC(=O)Nc2ccccc2OC)nnc1c3ccc(N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O16 compound treatment 170871.0 13600.0 0.33 131120.0 2860.0 0.08 151221.0 4872.01118304901 0.117913203672367 0.3037 0.8526 3625770 CBKinase1_002850 O=C(CNS(=O)(=O)c1ccccc1)Nc2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O17 compound treatment 155261.0 -2000.0 -0.05 99752.0 -28500.0 -0.93 127505.0 -18843.988816951 -0.493959721261644 -0.8492 -0.8077 3625771 CBKinase1_002851 CCn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O18 compound treatment 144208.0 -13100.0 -0.34 128116.0 -142.0 0.0 137846.0 -8502.98881695099 -0.215082366009206 -0.3223 -0.8027 3625772 CBKinase1_002852 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnc(N)s3)c4cccc5cccc2c45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O19 compound treatment 184160.0 26900.0 0.62 131422.0 3160.0 0.09 161072.0 14723.011183049 0.345373563787097 0.6099 0.8522 3625773 CBKinase1_002853 COc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O20 compound treatment 177386.0 20100.0 0.47 130892.0 2630.0 0.08 160282.0 13933.011183049 0.327648585855476 0.506 0.8718 3625774 CBKinase1_002854 Clc1ccc(cc1)n2ncc3c(NCCCN4CCCC4=O)ncnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O21 compound treatment 168776.0 11500.0 0.28 126906.0 -1350.0 -0.04 159292.0 12943.011183049 0.305312540661501 0.3137 0.7569 3625775 CBKinase1_002855 CC(=O)c1c(C)nc(nc1NC(=O)Cc2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O22 compound treatment 174222.0 17000.0 0.4 137174.0 8920.0 0.25 156082.0 9733.01118304901 0.23192742881926 0.5108 0.9681 3625776 CBKinase1_002856 CCn1ncc(Br)c1C(=O)Nc2ccccc2C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O23 compound treatment 156995.0 -266.0 -0.01 125358.0 -2900.0 -0.09 131240.0 -15108.988816951 -0.390923215114481 -0.2787 -0.6964 3625777 CBKinase1_002857 COc1ccc(NC(=O)CSC2=NC(CC(=O)N2)c3ccccc3)cc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 O24 compound treatment 157122.0 -139.0 0.0 150254.0 22000.0 0.59 165901.0 19552.011183049 0.451855227719224 0.5995 0.8067 3625778 CBKinase1_002858 Cc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P01 compound treatment 159870.0 2610.0 0.06 139970.0 11700.0 0.33 144670.0 -1678.98881695099 -0.0415127111534654 0.2014 0.6017 1862919 CBKinase1_002859 Cc1ccc(OCC(=O)Nc2ccccc2N3CCOCC3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P02 compound treatment 162247.0 4990.0 0.12 137074.0 8820.0 0.25 149017.0 2668.01118304901 0.0650338928463576 0.2513 0.8851 3625779 CBKinase1_002860 CC(=O)Oc1ccc(NC(=O)COc2ccccc2)c(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P03 compound treatment 158336.0 1080.0 0.03 137711.0 9450.0 0.27 151984.0 5635.01118304901 0.136044823120888 0.247 0.8258 3625780 CBKinase1_002861 COc1ccc(cc1)N(Cc2cc3ccccc3nc2O)C(=O)c4cccc(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P04 compound treatment 165868.0 8610.0 0.21 122740.0 -5520.0 -0.16 153414.0 7065.01118304901 0.169788427828052 0.1244 0.3947 3625781 CBKinase1_002862 COc1ccccc1NC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P05 compound treatment 175534.0 18300.0 0.43 132343.0 4090.0 0.12 160145.0 13796.011183049 0.324565868168195 0.5041 0.9122 3625782 CBKinase1_002863 COc1ccc(OC)c(NC(=O)C2C(C3OC2C=C3)C(=O)O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P06 compound treatment 179409.0 22100.0 0.52 128150.0 -108.0 0.0 149391.0 3042.01118304901 0.0740603106474197 0.3398 0.6498 1983954 CBKinase1_002864 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P07 compound treatment 178707.0 21400.0 0.5 129840.0 1580.0 0.05 154315.0 7966.01118304901 0.190891283711441 0.4265 0.791 3625783 CBKinase1_002865 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2NCC3CCCO3)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P08 compound treatment 178201.0 20900.0 0.49 127232.0 -1030.0 -0.03 141907.0 -4441.98881695099 -0.110838266916346 0.2022 0.4011 3625784 CBKinase1_002866 CC(=O)c1c(C)oc2ccc(cc12)N(C(=O)c3ccncc3)S(=O)(=O)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P09 compound treatment 169788.0 12500.0 0.3 138689.0 10400.0 0.29 147233.0 884.011183049006 0.0216738016034739 0.3545 0.8451 3625785 CBKinase1_002867 COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P10 compound treatment 174193.0 16900.0 0.4 146817.0 18600.0 0.5 165003.0 18654.011183049 0.432292893970545 0.7723 0.9954 1300567 CBKinase1_002868 Cc1c(NS(=O)(=O)c2cccc3nonc23)c(=O)n(c4ccccc4)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P11 mock treatment 182799.0 25500.0 0.59 153340.0 25100.0 0.67 173885.0 27536.011183049 0.621171512425656 1.0843 0.9988 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P12 mock treatment 173867.0 16600.0 0.39 153836.0 25600.0 0.68 160639.0 14290.011183049 0.335669287286159 0.8127 0.9529 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P13 compound treatment 149349.0 -7910.0 -0.2 138219.0 9960.0 0.28 162137.0 15788.011183049 0.369131189322806 0.2573 0.5097 3625786 CBKinase1_002869 OC(=O)c1cc(NC(=O)COc2ccc(I)cc2)cc(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P14 compound treatment 155551.0 -1710.0 -0.04 125170.0 -3090.0 -0.09 140185.0 -6163.98881695099 -0.154694221917355 -0.1664 -0.9026 3625787 CBKinase1_002870 CCOC(=O)c1cc(CC)sc1N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P15 compound treatment 153713.0 -3550.0 -0.09 128249.0 -8.73 0.0 149091.0 2742.01118304901 0.0668216082218473 -0.0132 -0.1184 3625788 CBKinase1_002871 Cc1cccc(OCC(=O)Nc2ccccc2CO)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P16 compound treatment 156893.0 -368.0 -0.01 120505.0 -7750.0 -0.23 136621.0 -9727.98881695099 -0.24709254813341 -0.2818 -0.8314 1356062 CBKinase1_002872 CCOC(=O)c1cnc2c(cccc2c1NCc3ccco3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P17 compound treatment 170854.0 13600.0 0.33 144118.0 15900.0 0.43 147077.0 728.011183049006 0.0178581702547631 0.4492 0.8268 3625789 CBKinase1_002873 Cc1cc(C)c(C)c(OCC(=O)NCc2ccccn2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P18 compound treatment 182916.0 25700.0 0.59 131534.0 3280.0 0.09 150022.0 3673.01118304901 0.0892398354248939 0.4485 0.7381 3625790 CBKinase1_002874 Cc1ccc(cc1NC(=O)CCN2C(=O)c3ccccc3C2=O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P19 compound treatment 150187.0 -7070.0 -0.18 110418.0 -17800.0 -0.55 117450.0 -28898.988816951 -0.785340928405004 -0.8779 -0.8973 3625791 CBKinase1_002875 Brc1ccc(OCC(=O)NCCN2CCOCC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P20 compound treatment 177597.0 20300.0 0.48 128757.0 499.0 0.01 125077.0 -21271.988816951 -0.562407999551447 -0.0406 -0.055 3625792 CBKinase1_002876 Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2C(=O)O)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P21 compound treatment 173782.0 16500.0 0.39 135483.0 7230.0 0.2 147532.0 1183.01118304901 0.0289762275372105 0.3611 0.8148 3625793 CBKinase1_002877 Cc1cc(C)c(C)c(OCC(=O)NCc2cccnc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P22 compound treatment 188431.0 31200.0 0.71 153523.0 25300.0 0.67 166364.0 20015.011183049 0.461899433389625 1.0636 0.9847 3625794 CBKinase1_002878 COc1ccccc1NC(=O)c2ccccc2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P23 compound treatment 169541.0 12300.0 0.3 147248.0 19000.0 0.51 158135.0 11786.011183049 0.279032605856784 0.6287 0.9589 3625795 CBKinase1_002879 [O-][N+](=O)c1ccccc1CC(=O)Nc2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2332 P24 compound treatment 167865.0 10600.0 0.26 151824.0 23600.0 0.63 163805.0 17456.011183049 0.406026757688735 0.7454 0.9422 3625796 CBKinase1_002880 [O-][N+](=O)c1cccc(COC(=O)CN2C(=O)c3ccccc3C2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A01 compound treatment 126606.0 -30700.0 -0.84 121973.0 -6280.0 -0.19 127843.0 -18505.988816951 -0.48452393023519 -0.8748 -0.8829 3625797 CBKinase1_002881 COc1ccc(Cl)cc1NC(=O)CCCN2C(=O)c3ccccc3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A02 compound treatment 123480.0 -33800.0 -0.94 131413.0 3160.0 0.09 121439.0 -24909.988816951 -0.667211990992629 -0.8756 -0.7573 1244160 CBKinase1_002882 COc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A03 compound treatment 139037.0 -18200.0 -0.48 135975.0 7720.0 0.22 142393.0 -3955.98881695099 -0.0985518010778878 -0.2091 -0.3891 3625798 CBKinase1_002883 CN(C)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A04 compound treatment 151212.0 -6050.0 -0.15 137035.0 8780.0 0.25 144742.0 -1606.98881695099 -0.0397230867385078 0.0307 0.1048 3625799 CBKinase1_002884 Clc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A05 compound treatment 154621.0 -2640.0 -0.07 124720.0 -3540.0 -0.1 142100.0 -4248.98881695099 -0.105954310178788 -0.1596 -0.981 3625800 CBKinase1_002885 COc1cccc(Oc2coc3cc(OCC(=O)N)ccc3c2=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A06 compound treatment 151278.0 -5980.0 -0.15 129314.0 1060.0 0.03 151335.0 4986.01118304901 0.120627914967789 -5.0E-4 -0.0025 1863899 CBKinase1_002886 COc1cc(CNC2(CC3CC4(C)CC(C)(C3)C2)C4)cc(Br)c1OCC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A07 compound treatment 154495.0 -2770.0 -0.07 134097.0 5840.0 0.17 149844.0 3495.01118304901 0.0849640955069526 0.1046 0.5261 3625801 CBKinase1_002887 Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc3ccc(C)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A08 compound treatment 153857.0 -3400.0 -0.09 132799.0 4540.0 0.13 157170.0 10821.011183049 0.256967089668685 0.1737 0.5783 1769035 CBKinase1_002888 COC(=O)c1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A09 compound treatment 161545.0 4280.0 0.11 132724.0 4470.0 0.13 149298.0 2949.01118304901 0.0718178200311494 0.176 0.9755 3625802 CBKinase1_002889 COc1ccc(Oc2ccc(NC(=O)CCC(=O)O)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A10 compound treatment 177713.0 20500.0 0.48 133715.0 5460.0 0.16 150929.0 4580.01118304901 0.110950627957051 0.4309 0.8339 3625803 CBKinase1_002890 Fc1ccc(NC(=O)Cn2cnc3scc(c4ccc(F)cc4)c3c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A11 compound treatment 173637.0 16400.0 0.39 142221.0 14000.0 0.39 147437.0 1088.01118304901 0.0266576049702305 0.4624 0.8436 3625804 CBKinase1_002891 CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A12 compound treatment 194076.0 36800.0 0.83 137049.0 8790.0 0.25 150794.0 4445.01118304901 0.107727193783751 0.6817 0.7846 1984017 CBKinase1_002892 Brc1cnn(Cc2ccc(o2)C(=O)Nc3sc4CCCCCCc4c3C#N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A13 mock treatment 127207.0 -30100.0 -0.83 114687.0 -13600.0 -0.42 132860.0 -13488.988816951 -0.347059659145342 -0.9167 -0.9286 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A14 mock treatment 136197.0 -21100.0 -0.56 123103.0 -5150.0 -0.15 126466.0 -19882.988816951 -0.523106354245436 -0.7143 -0.9129 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A15 compound treatment 137699.0 -19600.0 -0.52 131194.0 2940.0 0.08 131221.0 -15127.988816951 -0.391440592834943 -0.477 -0.7276 3625805 CBKinase1_002893 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(OC)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A16 compound treatment 144734.0 -12500.0 -0.32 129964.0 1710.0 0.05 144022.0 -2326.98881695099 -0.0576576885622374 -0.1925 -0.5769 3625806 CBKinase1_002894 COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A17 compound treatment 141503.0 -15800.0 -0.41 129765.0 1510.0 0.04 139811.0 -6537.98881695099 -0.164286343469743 -0.3081 -0.6901 3625807 CBKinase1_002895 COc1ccc(C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O)c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A18 compound treatment 160592.0 3330.0 0.08 133203.0 4950.0 0.14 165761.0 19412.011183049 0.448812497517008 0.388 0.8124 3625808 CBKinase1_002896 O=C(CSc1ccccn1)Nc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A19 compound treatment 158928.0 1670.0 0.04 132021.0 3760.0 0.11 152843.0 6494.01118304901 0.156351657471711 0.1763 0.9075 3625809 CBKinase1_002897 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)Nc3ccccc3C(=O)N4CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A20 compound treatment 149833.0 -7430.0 -0.19 128426.0 168.0 0.0 159906.0 13557.011183049 0.319181672332309 0.0776 0.2091 3625810 CBKinase1_002898 CC(C)c1ccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A21 compound treatment 161607.0 4350.0 0.11 136231.0 7970.0 0.22 156239.0 9890.01118304901 0.235551332761575 0.3275 0.9557 3625811 CBKinase1_002899 OC(=O)CCSc1nnc2[nH]c3ccccc3n12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A22 compound treatment 173280.0 16000.0 0.38 133626.0 5370.0 0.15 147502.0 1153.01118304901 0.0282441863729446 0.3245 0.7886 3625812 CBKinase1_002900 COc1ccc(NC(=O)COc2ccccc2)cc1NC(=O)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A23 compound treatment 176064.0 18800.0 0.44 136672.0 8410.0 0.24 147205.0 856.011183049006 0.0209892313089951 0.4049 0.8046 3625813 CBKinase1_002901 Cc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(c4ccc(C)c(C)c4)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 A24 compound treatment 169891.0 12600.0 0.3 137778.0 9520.0 0.27 150532.0 4183.01118304901 0.101463322521259 0.3878 0.9309 3625814 CBKinase1_002902 Clc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B01 compound treatment 158356.0 1100.0 0.03 120085.0 -8170.0 -0.24 134762.0 -11586.988816951 -0.296182599222611 -0.2966 -0.77 3625815 CBKinase1_002903 Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c4ccccc4[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B02 compound treatment 156497.0 -764.0 -0.02 123090.0 -5170.0 -0.15 130688.0 -15660.988816951 -0.405982286716262 -0.3337 -0.7685 3625816 CBKinase1_002904 CSc1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B03 compound treatment 143220.0 -14000.0 -0.37 119260.0 -9000.0 -0.27 134617.0 -11731.988816951 -0.300037869651006 -0.5405 -0.9919 3625817 CBKinase1_002905 CS(=O)(=O)N(CC(=O)Nc1cc(ccc1Cl)C(F)(F)F)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B04 compound treatment 163575.0 6310.0 0.15 131693.0 3440.0 0.1 143055.0 -3293.98881695099 -0.0818797219895728 0.0988 0.4922 3625818 CBKinase1_002906 COc1cc(C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)c(O)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B05 compound treatment 153854.0 -3410.0 -0.09 119523.0 -8730.0 -0.26 122929.0 -23419.988816951 -0.623956793603851 -0.5611 -0.8226 3625819 CBKinase1_002907 CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc3cccc(Cl)c3Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B06 compound treatment 139977.0 -17300.0 -0.46 135714.0 7460.0 0.21 132765.0 -13583.988816951 -0.349618355960391 -0.3431 -0.5612 3625820 CBKinase1_002908 COc1ccc(cc1CSc2nc3cc(C)c(C)cc3[nH]2)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B07 compound treatment 146402.0 -10900.0 -0.28 128230.0 -27.7 0.0 137018.0 -9330.98881695099 -0.236689459652653 -0.2989 -0.8149 3625821 CBKinase1_002909 Cc1ccc(NC(=O)CSc2nnc(c3cccs3)n2C)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B08 compound treatment 160813.0 3550.0 0.09 135757.0 7500.0 0.21 151323.0 4974.01118304901 0.120342249761854 0.2423 0.9362 3625822 CBKinase1_002910 Fc1ccccc1CSc2nnc(Cn3cnc4ccccc34)n2c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B09 compound treatment 154620.0 -2640.0 -0.07 132839.0 4580.0 0.13 156697.0 10348.011183049 0.246102432651367 0.1792 0.6256 3625823 CBKinase1_002911 CCC(Oc1ccccc1)C(=O)Nc2cc3oc4ccccc4c3cc2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B10 compound treatment 156072.0 -1190.0 -0.03 134879.0 6620.0 0.19 150657.0 4308.01118304901 0.104453132553533 0.1514 0.6986 3625824 CBKinase1_002912 [O-][N+](=O)c1ccc(NC(=O)CN2CCN(CC2)c3cccc(Cl)c3)c(c1)C(=O)Nc4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B11 compound treatment 165411.0 8150.0 0.2 140017.0 11800.0 0.33 151565.0 5216.01118304901 0.126098900683831 0.3761 0.934 3625825 CBKinase1_002913 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc3ccccc3c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B12 compound treatment 170501.0 13200.0 0.32 132319.0 4060.0 0.12 160964.0 14615.011183049 0.342955545919055 0.4483 0.931 3625826 CBKinase1_002914 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B13 mock treatment 158169.0 908.0 0.02 113242.0 -15000.0 -0.46 159972.0 13623.011183049 0.32066932471215 -0.0685 -0.1217 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B14 mock treatment 151932.0 -5330.0 -0.14 117713.0 -10500.0 -0.32 130531.0 -15817.988816951 -0.410275969498849 -0.4989 -0.9294 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B15 compound treatment 144713.0 -12500.0 -0.33 119320.0 -8940.0 -0.27 137029.0 -9319.98881695099 -0.23640161236999 -0.4794 -0.9913 3625827 CBKinase1_002915 Cc1ccc(NC(=O)CSc2nnc(o2)c3ccc(cc3)C(C)(C)C)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B16 compound treatment 156929.0 -332.0 -0.01 127902.0 -356.0 -0.01 140374.0 -5974.98881695099 -0.149856020144545 -0.0973 -0.6466 3625828 CBKinase1_002916 CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B17 compound treatment 161275.0 4010.0 0.1 125515.0 -2740.0 -0.08 136614.0 -9734.98881695099 -0.247276230011412 -0.1321 -0.4748 3625829 CBKinase1_002917 Clc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(Cl)c4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B18 compound treatment 163920.0 6660.0 0.16 135114.0 6860.0 0.19 147035.0 686.011183049006 0.0168302194717457 0.2157 0.8499 3625830 CBKinase1_002918 Oc1ccc(Cc2ccc(NC(=O)c3ccccc3F)c(O)c2)cc1NC(=O)c4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B19 compound treatment 147389.0 -9870.0 -0.25 122881.0 -5380.0 -0.16 142040.0 -4308.98881695099 -0.10747196566351 -0.3006 -0.9441 3625831 CBKinase1_002919 CC1CCCC(C)N1C(=O)c2ccccc2NC(=O)COc3ccccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B20 compound treatment 165625.0 8360.0 0.2 130292.0 2030.0 0.06 146748.0 399.011183049006 0.00979832119332697 0.1569 0.7405 3625832 CBKinase1_002920 COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B21 compound treatment 165984.0 8720.0 0.21 135755.0 7500.0 0.21 152867.0 6518.01118304901 0.156917414787075 0.3352 0.9912 3625833 CBKinase1_002921 COc1ccccc1n2c(SCC(=O)c3ccc4CCCCc4c3)nc5ccccc5c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B22 compound treatment 168779.0 11500.0 0.28 142211.0 14000.0 0.38 160749.0 14400.011183049 0.338137056975252 0.5777 0.9914 3625834 CBKinase1_002922 Cc1c(NC(=O)c2nc[nH]n2)cccc1c3nc4cc(Cl)ccc4o3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B23 compound treatment 161291.0 4030.0 0.1 142177.0 13900.0 0.38 150272.0 3923.01118304901 0.0952367776163821 0.334 0.8189 3625835 CBKinase1_002923 Cn1cc(C(c2cn(C)c3ccccc23)c4ccc(O)c(O)c4O)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 B24 compound treatment 164145.0 6880.0 0.17 135658.0 7400.0 0.21 160683.0 14334.011183049 0.336656598120927 0.4121 0.9574 3625836 CBKinase1_002924 Cc1ccc(C)c(c1)N2CCN(CC(=O)Nc3ccc(cc3C(=O)Nc4ccccc4F)[N+](=O)[O-])CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C01 compound treatment 163708.0 6450.0 0.16 125249.0 -3010.0 -0.09 145355.0 -993.988816950994 -0.0245207874565495 0.0259 0.142 3625837 CBKinase1_002925 OCCSCC(=O)Nc1ccc(F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C02 compound treatment 151390.0 -5870.0 -0.15 123309.0 -4950.0 -0.15 137873.0 -8475.98881695099 -0.214379826805931 -0.2944 -0.9833 3625838 CBKinase1_002926 CCc1cccc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C03 compound treatment 165506.0 8250.0 0.2 125098.0 -3160.0 -0.09 152421.0 6072.01118304901 0.146389526478323 0.1468 0.5536 3625839 CBKinase1_002927 COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2c3ccccc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C04 compound treatment 171171.0 13900.0 0.33 134416.0 6160.0 0.17 158227.0 11878.011183049 0.281129273181515 0.4554 0.97 3625840 CBKinase1_002928 Fc1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C05 compound treatment 159587.0 2330.0 0.06 106686.0 -21600.0 -0.68 129863.0 -16485.988816951 -0.428597262329772 -0.6075 -0.7529 3625841 CBKinase1_002929 Cc1ccc2n(CC(O)CN3CCOCC3)c4C(=O)CCCc4c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C06 compound treatment 145843.0 -11400.0 -0.3 132385.0 4130.0 0.12 140294.0 -6054.98881695099 -0.151903187358862 -0.19 -0.5393 3625842 CBKinase1_002930 CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C07 compound treatment 173230.0 16000.0 0.38 137776.0 9520.0 0.27 161069.0 14720.011183049 0.345306418565666 0.5727 0.9899 3625843 CBKinase1_002931 COc1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C08 compound treatment 174009.0 16700.0 0.4 131888.0 3630.0 0.1 159330.0 12981.011183049 0.306172438281949 0.4663 0.91 3625844 CBKinase1_002932 COc1ccc(OC)c(NC(=O)CSc2nnc(c3ccccc3)n2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C09 compound treatment 166404.0 9140.0 0.22 133182.0 4920.0 0.14 157730.0 11381.011183049 0.269788273540668 0.3649 0.9693 3625845 CBKinase1_002933 [O-][N+](=O)c1ccc(CSc2nnc3c4ccccc4n(CC=C)c3n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C10 compound treatment 180296.0 23000.0 0.54 145966.0 17700.0 0.48 163563.0 17214.011183049 0.400697350242324 0.8197 0.9931 3625846 CBKinase1_002934 O=C(Nc1ccccc1C(=O)NCC2CCCO2)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C11 mock treatment 142604.0 -14700.0 -0.38 122892.0 -5370.0 -0.16 122397.0 -23951.988816951 -0.639347678846913 -0.6819 -0.8949 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C12 mock treatment 149595.0 -7670.0 -0.2 152169.0 23900.0 0.64 165441.0 19092.011183049 0.441847882983247 0.51 0.6376 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C13 compound treatment 140963.0 -16300.0 -0.43 114707.0 -13600.0 -0.41 145052.0 -1296.98881695099 -0.0320274607215031 -0.5047 -0.8462 3625847 CBKinase1_002935 CCOc1ccc(cc1)C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C14 compound treatment 145958.0 -11300.0 -0.29 119979.0 -8280.0 -0.25 138307.0 -8041.98881695099 -0.203104759103007 -0.429 -0.9894 1294297 CBKinase1_002936 COc1cccc(NC(=O)Cn2c(=O)oc3ccccc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C15 mock treatment 162079.0 4820.0 0.12 124708.0 -3550.0 -0.1 148874.0 2525.01118304901 0.0615768177351046 0.0436 0.2575 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C16 mock treatment 161427.0 4170.0 0.1 122933.0 -5320.0 -0.16 147741.0 1392.01118304901 0.0340721368006174 -0.0121 -0.0634 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C17 compound treatment 158059.0 798.0 0.02 117358.0 -10900.0 -0.33 139877.0 -6471.98881695099 -0.162591864356352 -0.2728 -0.7409 3625848 CBKinase1_002937 [O-][N+](=O)c1ccccc1C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C18 compound treatment 164750.0 7490.0 0.18 140800.0 12500.0 0.35 144751.0 -1597.98881695099 -0.0394994434703142 0.2834 0.7179 3625849 CBKinase1_002938 Cc1nn(Cc2cccc(c2)C(=O)NCc3ccccn3)c(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C19 compound treatment 177630.0 20400.0 0.48 124512.0 -3750.0 -0.11 147350.0 1001.01118304901 0.0245329720380323 0.2267 0.4612 3625850 CBKinase1_002939 Cc1cccc(NC(c2ccccc2C)c3ccc4ccc(C)nc4c3O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C20 compound treatment 2407845.0 2250000.0 7.62 123265.0 -4990.0 -0.15 160223.0 13874.011183049 0.326321315224722 4.5043 0.5902 3625851 CBKinase1_002940 Brc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C21 compound treatment 168031.0 10800.0 0.26 126125.0 -2130.0 -0.06 157277.0 10928.011183049 0.259420350282018 0.2639 0.7083 3625852 CBKinase1_002941 CCn1nccc1C(=O)Nc2nc3ccccc3n2CCN4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C22 compound treatment 185907.0 28600.0 0.66 141785.0 13500.0 0.37 167409.0 21060.011183049 0.484465311938173 0.875 0.9744 3625853 CBKinase1_002942 CCn1c(SCC(=O)Nc2ccccc2OC)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C23 compound treatment 141853.0 -15400.0 -0.4 123312.0 -4950.0 -0.15 122553.0 -23795.988816951 -0.634828458991567 -0.6838 -0.8925 3625854 CBKinase1_002943 COC(=O)c1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 C24 compound treatment 166833.0 9570.0 0.23 148099.0 19800.0 0.54 160585.0 14236.011183049 0.334457217573332 0.6366 0.9457 3625855 CBKinase1_002944 Clc1cc(Cl)c2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D01 compound treatment 170035.0 12800.0 0.31 146096.0 17800.0 0.49 135579.0 -10769.988816951 -0.274531542099526 0.2988 0.4695 3625856 CBKinase1_002945 COc1cccc(c1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D02 compound treatment 163083.0 5820.0 0.14 143412.0 15200.0 0.42 136058.0 -10290.988816951 -0.261893819744394 0.1715 0.3349 3625857 CBKinase1_002946 Cc1ccnc(NC(c2cccc(c2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D03 compound treatment 157340.0 79.4 0.0 130479.0 2220.0 0.06 155786.0 9437.01118304901 0.225085291337268 0.168 0.718 3625858 CBKinase1_002947 CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D04 compound treatment 156360.0 -901.0 -0.02 137655.0 9400.0 0.26 129757.0 -16591.988816951 -0.431512395100647 -0.11 -0.2174 3625859 CBKinase1_002948 COC(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D05 compound treatment 188765.0 31500.0 0.72 152352.0 24100.0 0.64 155673.0 9324.01118304901 0.222469871863757 0.9129 0.9243 3625860 CBKinase1_002949 NS(=O)(=O)c1ccc(NC(=O)CC2c3ccccc3Oc4ccccc24)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D06 compound treatment 179593.0 22300.0 0.52 129142.0 884.0 0.03 145419.0 -929.988816950994 -0.0229371347372306 0.3027 0.579 3625861 CBKinase1_002950 CC(C)C(=O)Nc1ccccc1C(=O)OCc2cccc(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D07 compound treatment 178379.0 21100.0 0.49 133304.0 5050.0 0.14 139303.0 -7045.98881695099 -0.177353903794579 0.2664 0.4887 3625862 CBKinase1_002951 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1C3(CC4CC5CC(C4)C3)C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D08 compound treatment 172395.0 15100.0 0.36 121966.0 -6290.0 -0.19 130306.0 -16042.988816951 -0.416437531499186 -0.1401 -0.2407 3625863 CBKinase1_002952 OC1(CC(=O)c2ccccn2)C(=O)Nc3ccc(I)cc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D09 compound treatment 188633.0 31400.0 0.71 137190.0 8930.0 0.25 157224.0 10875.011183049 0.258205390735663 0.7064 0.883 3625864 CBKinase1_002953 CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D10 compound treatment 194757.0 37500.0 0.84 153676.0 25400.0 0.67 167261.0 20912.011183049 0.481278109930678 1.1517 0.9766 3625865 CBKinase1_002954 Cn1c(SCC(=O)N2c3ccccc3CCc4ccccc24)nnc1c5ccc(Cl)cc5Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D11 mock treatment 170216.0 13000.0 0.31 147608.0 19400.0 0.52 165627.0 19278.011183049 0.445897726419754 0.7393 0.9794 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D12 mock treatment 164734.0 7470.0 0.18 151315.0 23100.0 0.62 163419.0 17070.011183049 0.397522355527892 0.6905 0.9138 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D13 compound treatment 155259.0 -2000.0 -0.05 136335.0 8080.0 0.23 140608.0 -5740.98881695099 -0.143874356892963 0.0193 0.0705 3625866 CBKinase1_002955 Cc1ccc(OCC(=O)Nc2ccc3c(c2)oc4ccccc43)cc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D14 compound treatment 155955.0 -1310.0 -0.03 134011.0 5750.0 0.16 137928.0 -8420.98881695099 -0.212949125681201 -0.0474 -0.1754 3625867 CBKinase1_002956 CC(C)c1ccc(NC(=O)CSc2nnc(c3ccccc3O)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D15 mock treatment 151671.0 -5590.0 -0.14 135633.0 7380.0 0.21 154090.0 7741.01118304901 0.185632785765436 0.1456 0.465 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D16 mock treatment 132538.0 -24700.0 -0.67 115161.0 -13100.0 -0.4 121672.0 -24676.988816951 -0.660417237361334 -0.9973 -0.9774 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D17 compound treatment 187352.0 30100.0 0.69 150570.0 22300.0 0.6 163724.0 17375.011183049 0.404243833057347 0.9756 0.9787 3625868 CBKinase1_002957 COc1ccccc1NC(=O)c2ccccc2NC(=O)COc3ccccc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D18 compound treatment 188846.0 31600.0 0.72 127781.0 -477.0 -0.01 151204.0 4855.01118304901 0.117508207430129 0.4748 0.6518 3625869 CBKinase1_002958 Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D19 compound treatment 178111.0 20900.0 0.49 125660.0 -2600.0 -0.08 146876.0 527.011183049006 0.0129361311371411 0.2459 0.4966 3625870 CBKinase1_002959 Cc1ccnc(NC(c2cccc(Br)c2)c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D20 compound treatment 171993.0 14700.0 0.35 121644.0 -6610.0 -0.2 140338.0 -6010.98881695099 -0.15077710942867 0.0023 0.0055 3625871 CBKinase1_002960 Cc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D21 compound treatment 194683.0 37400.0 0.84 141028.0 12800.0 0.35 155356.0 9007.01118304901 0.215122795986302 0.8123 0.869 1773643 CBKinase1_002961 Cn1nc(CC(=O)Nc2ccc3c(c2)oc4ccccc43)c5ccccc5c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D22 compound treatment 189430.0 32200.0 0.73 143310.0 15100.0 0.41 164285.0 17936.011183049 0.416573998943057 0.9013 0.9614 1505627 CBKinase1_002962 COc1ccc(cc1)c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D23 compound treatment 182649.0 25400.0 0.59 147312.0 19100.0 0.52 178160.0 31811.011183049 0.708561540525826 1.0466 0.9915 3625872 CBKinase1_002963 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 D24 compound treatment 157958.0 697.0 0.02 133619.0 5360.0 0.15 154845.0 8496.01118304901 0.20324822145351 0.2154 0.8458 3625873 CBKinase1_002964 COc1cccc(c1)c2cc(C(=O)NCc3ccco3)c4cc(C)cc(C)c4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E01 mock treatment 124476.0 -32800.0 -0.91 115421.0 -12800.0 -0.39 125486.0 -20862.988816951 -0.550795071364546 -1.0689 -0.9436 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E02 mock treatment 131328.0 -25900.0 -0.7 125527.0 -2730.0 -0.08 127150.0 -19198.988816951 -0.503894337294127 -0.7428 -0.8554 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E03 compound treatment 138978.0 -18300.0 -0.48 131004.0 2750.0 0.08 138394.0 -7954.98881695099 -0.200848529166521 -0.3493 -0.6602 1983966 CBKinase1_002965 COc1ccccc1NC(=O)CSC2=NC(=O)CC(N2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E04 compound treatment 149891.0 -7370.0 -0.19 132580.0 4320.0 0.12 147003.0 654.011183049006 0.0160468292468023 -0.028 -0.1243 3625874 CBKinase1_002966 Cc1ccc(OCC(=O)N(C2CCCCC2)c3ccccn3)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E05 compound treatment 144337.0 -12900.0 -0.34 124278.0 -3980.0 -0.12 136525.0 -9823.98881695099 -0.249612376888921 -0.4056 -0.9337 3625875 CBKinase1_002967 Clc1cccc(Cl)c1NC(=O)CSc2nnc3sc4ccccc4n23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E06 compound treatment 154710.0 -2550.0 -0.06 131388.0 3130.0 0.09 159835.0 13486.011183049 0.317580633975616 0.1982 0.5895 3625876 CBKinase1_002968 Cn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E07 compound treatment 152913.0 -4350.0 -0.11 126072.0 -2190.0 -0.06 149303.0 2954.01118304901 0.0719384184651271 -0.0588 -0.4028 3625877 CBKinase1_002969 Cc1ccccc1NC(=O)CSCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E08 compound treatment 152751.0 -4510.0 -0.11 135378.0 7120.0 0.2 146583.0 234.011183049006 0.00574960461202748 0.0537 0.232 3625878 CBKinase1_002970 CC(=O)c1ccccc1OC(=O)CCN2C(=O)C3C(C4c5ccccc5C3c6ccccc46)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E09 mock treatment 171761.0 14500.0 0.35 133390.0 5130.0 0.15 186079.0 39730.011183049 0.864780568831201 0.7837 0.831 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E10 mock treatment 167255.0 9990.0 0.24 137266.0 9010.0 0.25 147704.0 1355.01118304901 0.0331704965912897 0.3049 0.8671 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E11 compound treatment 158862.0 1600.0 0.04 142962.0 14700.0 0.4 146348.0 -0.988816950994078 -2.43137456569862E-5 0.2565 0.631 3625879 CBKinase1_002971 Cc1cc(NC(=O)CSc2nnc(c3ccccc3Cl)n2C)ccc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E12 compound treatment 150971.0 -6290.0 -0.16 128550.0 292.0 0.01 145312.0 -1036.98881695099 -0.0255851789621332 -0.1022 -0.6302 3625880 CBKinase1_002972 Cc1c(Cl)cccc1NC(=O)CN2CCN(CCO)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E13 compound treatment 129384.0 -27900.0 -0.76 112707.0 -15600.0 -0.48 131909.0 -14439.988816951 -0.372749507631789 -0.9309 -0.9567 3625881 CBKinase1_002973 Oc1cc(ccc1NC(=O)COc2ccc(I)cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E14 compound treatment 134890.0 -22400.0 -0.6 130916.0 2660.0 0.08 132732.0 -13616.988816951 -0.35050755933917 -0.5041 -0.722 3625882 CBKinase1_002974 OC(=O)CCN1C(=O)c2ccc(NC(=O)c3ccco3)cc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E15 compound treatment 139312.0 -17900.0 -0.47 128892.0 634.0 0.02 138662.0 -7686.98881695099 -0.193906633246057 -0.3748 -0.7318 3625883 CBKinase1_002975 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(NC(=O)c4ccco4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E16 compound treatment 140824.0 -16400.0 -0.43 134835.0 6580.0 0.19 142663.0 -3685.98881695099 -0.091743147618267 -0.1946 -0.4063 3625884 CBKinase1_002976 Brc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc4ccccc34)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E17 mock treatment 137293.0 -20000.0 -0.53 121599.0 -6660.0 -0.2 134412.0 -11936.988816951 -0.305494969521434 -0.5971 -0.928 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E18 mock treatment 155017.0 -2240.0 -0.06 126738.0 -1520.0 -0.04 155046.0 8697.01118304901 0.207923643812757 0.0619 0.2814 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E19 compound treatment 160021.0 2760.0 0.07 138733.0 10500.0 0.29 157375.0 11026.011183049 0.261665810062773 0.3594 0.9021 3625885 CBKinase1_002977 OC(=O)C1CCCN1S(=O)(=O)c2cc(ccc2Cl)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E20 compound treatment 154353.0 -2910.0 -0.07 131758.0 3500.0 0.1 145501.0 -847.988816950994 -0.020909054395024 0.0036 0.0284 3625886 CBKinase1_002978 NC(=O)CSc1nnc(c2cccs2)n1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E21 compound treatment 155309.0 -1950.0 -0.05 132000.0 3740.0 0.11 149892.0 3543.01118304901 0.0861175892948878 0.0833 0.5709 3625887 CBKinase1_002979 CC1=C(C(C(=C(N1)SCC(=O)c2ccc(C)cc2)C#N)c3ccco3)C(=O)Nc4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E22 compound treatment 162142.0 4880.0 0.12 139603.0 11300.0 0.32 154139.0 7790.01118304901 0.186778612354735 0.3595 0.9311 3625888 CBKinase1_002980 NC(=O)c1c(NC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O)sc5CCCCc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E23 compound treatment 151260.0 -6000.0 -0.15 135514.0 7260.0 0.21 146451.0 102.011183049006 0.00250747760287422 0.0318 0.1245 3625889 CBKinase1_002981 COc1ccc(OC(=O)CCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 E24 compound treatment 157980.0 719.0 0.02 140507.0 12200.0 0.34 153450.0 7101.01118304901 0.17063393605568 0.3051 0.8013 3625890 CBKinase1_002982 CCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc2ccc3ccccc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F01 mock treatment 157309.0 48.4 0.0 117621.0 -10600.0 -0.32 137421.0 -8927.98881695099 -0.226157804456398 -0.3155 -0.8026 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F02 mock treatment 156475.0 -786.0 -0.02 119638.0 -8620.0 -0.26 132659.0 -13689.988816951 -0.352475305286463 -0.3641 -0.8321 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F03 compound treatment 139557.0 -17700.0 -0.47 110120.0 -18100.0 -0.56 129042.0 -17306.988816951 -0.451232346745952 -0.8562 -0.9949 3625891 CBKinase1_002983 Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c4cc(C)ccc4C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F04 compound treatment 161771.0 4510.0 0.11 133290.0 5030.0 0.14 150736.0 4387.01118304901 0.106341448299022 0.2082 0.9907 3625892 CBKinase1_002984 COc1ccc(NC(=O)CSc2nc3ccccc3n2c4ccccc4)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F05 compound treatment 151530.0 -5730.0 -0.15 115861.0 -12400.0 -0.38 129503.0 -16845.988816951 -0.438506508230669 -0.555 -0.9304 3625893 CBKinase1_002985 Cc1cc(C)c2nc(cc(C(=O)NCc3ccco3)c2c1)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F06 compound treatment 150784.0 -6480.0 -0.16 127331.0 -927.0 -0.03 146132.0 -216.988816950994 -0.00533926050541262 -0.1138 -0.6812 3625894 CBKinase1_002986 COc1ccccc1N2CCN(CC(=O)Nc3ccc(cc3C(=O)Nc4ccccc4F)[N+](=O)[O-])CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F07 compound treatment 135456.0 -21800.0 -0.58 130464.0 2210.0 0.06 147453.0 1104.01118304901 0.0270482105947176 -0.2842 -0.4842 3625895 CBKinase1_002987 O=C(CSc1nnc(o1)c2ccco2)N3c4ccccc4CCc5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F08 compound treatment 156694.0 -567.0 -0.01 121381.0 -6880.0 -0.2 149036.0 2687.01118304901 0.0654929828359334 -0.0886 -0.4112 3625896 CBKinase1_002988 COc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F09 mock treatment 165246.0 7990.0 0.19 132852.0 4590.0 0.13 151585.0 5236.01118304901 0.126574255862766 0.261 0.9795 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F10 mock treatment 166269.0 9010.0 0.22 138701.0 10400.0 0.29 138388.0 -7960.98881695099 -0.201004088640105 0.1786 0.4291 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F11 compound treatment 152261.0 -5000.0 -0.13 137168.0 8910.0 0.25 140770.0 -5578.98881695099 -0.139738697552362 -0.0093 -0.0296 3625897 CBKinase1_002989 CCc1cccc(C)c1NC(=O)CSc2nc3cc(C)cc(n4nc5ccccc5n4)c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F12 compound treatment 167358.0 10100.0 0.24 136949.0 8690.0 0.24 162004.0 15655.011183049 0.36617285020987 0.4935 0.9803 3625898 CBKinase1_002990 Cc1c(Cl)cccc1NC(=O)CSc2nc(cs2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F13 compound treatment 171221.0 14000.0 0.33 118018.0 -10200.0 -0.31 136704.0 -9644.98881695099 -0.244915272531467 -0.127 -0.2458 3625899 CBKinase1_002991 O=C(CSc1nc(cs1)c2ccccc2)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F14 compound treatment 151882.0 -5380.0 -0.14 125731.0 -2530.0 -0.07 139162.0 -7186.98881695099 -0.180988853616485 -0.226 -0.9479 3625900 CBKinase1_002992 Cc1cc(Cl)ccc1NC(=O)CSc2nnc(c3cccs3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F15 compound treatment 161759.0 4500.0 0.11 120173.0 -8080.0 -0.24 140927.0 -5421.98881695099 -0.135734961422243 -0.1542 -0.5161 3625901 CBKinase1_002993 CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2cc(C)cc(C)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F16 compound treatment 163493.0 6230.0 0.15 122376.0 -5880.0 -0.17 143845.0 -2503.98881695099 -0.0620797016506634 -0.0485 -0.2023 3625902 CBKinase1_002994 COc1cc(NC(=S)NCCCO)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F17 mock treatment 163557.0 6300.0 0.15 112382.0 -15900.0 -0.49 132115.0 -14233.988816951 -0.367170373005816 -0.4059 -0.6429 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F18 mock treatment 147297.0 -9960.0 -0.26 128769.0 511.0 0.01 137594.0 -8754.98881695099 -0.221645598789453 -0.2674 -0.7884 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F19 compound treatment 137103.0 -20200.0 -0.54 117917.0 -10300.0 -0.31 147864.0 1515.01118304901 0.0370679170372114 -0.4682 -0.7537 3625903 CBKinase1_002995 Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(c4)C(F)(F)F)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F20 compound treatment 164879.0 7620.0 0.19 119009.0 -9250.0 -0.28 141631.0 -4717.98881695099 -0.117833510968042 -0.1214 -0.3423 3625904 CBKinase1_002996 COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F21 compound treatment 174076.0 16800.0 0.4 139914.0 11700.0 0.32 159958.0 13609.011183049 0.32035381333615 0.6025 0.9946 3625905 CBKinase1_002997 COc1cccc(NC(=O)c2cc(ccc2NC(=O)CN3CCc4ccccc4C3)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F22 compound treatment 165808.0 8550.0 0.21 128035.0 -223.0 -0.01 145687.0 -661.988816950994 -0.0163128283709641 0.1068 0.5122 1579907 CBKinase1_002998 Cc1cc(C)n(n1)C(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F23 compound treatment 163937.0 6680.0 0.16 143465.0 15200.0 0.42 160339.0 13990.011183049 0.328930400308946 0.5253 0.9445 3625906 CBKinase1_002999 Cc1c(Cl)cccc1NC(=O)c2ccccc2OCC(=O)Nc3ccc4CCc5cccc3c54 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 F24 compound treatment 172995.0 15700.0 0.37 136941.0 8680.0 0.24 162138.0 15789.011183049 0.369153423235409 0.5703 0.9837 3625907 CBKinase1_003000 Cc1cc2c(NC(=O)C2(O)CC(=O)c3ccccn3)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G01 compound treatment 156412.0 -849.0 -0.02 119564.0 -8690.0 -0.26 153371.0 7022.01118304901 0.168778260155573 -0.0654 -0.21 3625908 CBKinase1_003001 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G02 compound treatment 158882.0 1620.0 0.04 128275.0 17.3 0.0 151823.0 5474.01118304901 0.132226290192604 0.0999 0.7225 3625909 CBKinase1_003002 CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G03 mock treatment 157964.0 703.0 0.02 125519.0 -2740.0 -0.08 142190.0 -4158.98881695099 -0.103678964425789 -0.0961 -0.7265 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G04 mock treatment 168508.0 11200.0 0.27 121696.0 -6560.0 -0.2 149990.0 3641.01118304901 0.0884715262910025 0.095 0.2746 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G05 compound treatment 163222.0 5960.0 0.15 122533.0 -5720.0 -0.17 142536.0 -3812.98881695099 -0.0949442129549606 -0.0685 -0.2817 3625910 CBKinase1_003003 OC(=O)CCCNC(=O)c1cccnc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G06 compound treatment 185639.0 28400.0 0.65 137405.0 9150.0 0.26 161096.0 14747.011183049 0.345910680440888 0.7241 0.927 3625911 CBKinase1_003004 CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G07 compound treatment 184270.0 27000.0 0.62 136998.0 8740.0 0.25 152392.0 6043.01118304901 0.145703934529949 0.5854 0.8546 1282664 CBKinase1_003005 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)c2ccncc2)c3ccc(OC(=O)c4ccncc4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G08 compound treatment 174160.0 16900.0 0.4 129471.0 1210.0 0.04 163999.0 17650.011183049 0.410293355589087 0.4886 0.8501 3625912 CBKinase1_003006 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G09 compound treatment 177050.0 19800.0 0.47 133621.0 5360.0 0.15 160674.0 14325.011183049 0.336454670198 0.5512 0.9273 1653761 CBKinase1_003007 CCNc1nc(NC(C)(C)C)nc(n1)N(CC(=O)OC)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G10 compound treatment 184923.0 27700.0 0.64 140946.0 12700.0 0.35 168980.0 22631.011183049 0.518120885950128 0.8696 0.974 1692921 CBKinase1_003008 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)N)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G11 compound treatment 139237.0 -18000.0 -0.48 125464.0 -2790.0 -0.08 119292.0 -27056.988816951 -0.730365657351467 -0.7437 -0.8494 3625913 CBKinase1_003009 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CC(C)OC(C)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G12 compound treatment 174683.0 17400.0 0.41 141537.0 13300.0 0.37 166382.0 20033.011183049 0.462289347121695 0.7172 0.9956 3625914 CBKinase1_003010 Cc1c(Cl)cccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G13 compound treatment 152073.0 -5190.0 -0.13 127043.0 -1210.0 -0.04 147478.0 1129.01118304901 0.027658450150895 -0.0804 -0.5786 3625915 CBKinase1_003011 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G14 compound treatment 136579.0 -20700.0 -0.55 104465.0 -23800.0 -0.76 130416.0 -15932.988816951 -0.413424004984157 -0.9945 -0.9708 3625916 CBKinase1_003012 CCc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccc(OC)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G15 compound treatment 155628.0 -1630.0 -0.04 139898.0 11600.0 0.32 154816.0 8467.01118304901 0.20257316458306 0.2803 0.7296 3625917 CBKinase1_003013 CN(CC(=O)O)C(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G16 compound treatment 148345.0 -8920.0 -0.23 128425.0 167.0 0.0 141176.0 -5172.98881695099 -0.129393707925283 -0.2039 -0.776 3625918 CBKinase1_003014 COCc1cc(ccc1OC)C2SCC(=O)Nc3c2c(C)nn3c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G17 compound treatment 165928.0 8670.0 0.21 125122.0 -3140.0 -0.09 148194.0 1845.01118304901 0.04509351391728 0.0945 0.4033 3625919 CBKinase1_003015 Oc1ccc(cc1C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G18 compound treatment 186627.0 29400.0 0.67 133523.0 5270.0 0.15 164841.0 18492.011183049 0.428752346365106 0.7223 0.8901 3625920 CBKinase1_003016 CCC(Sc1nnc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G19 mock treatment 178000.0 20700.0 0.49 126337.0 -1920.0 -0.06 134018.0 -12330.988816951 -0.316004835436558 0.0661 0.1133 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G20 mock treatment 169946.0 12700.0 0.3 127746.0 -512.0 -0.01 152219.0 5870.01118304901 0.141611371809477 0.249 0.7406 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G21 compound treatment 174905.0 17600.0 0.42 134538.0 6280.0 0.18 164879.0 18530.011183049 0.429583161368131 0.592 0.9471 3625921 CBKinase1_003017 Cc1ccc(C)c(NC(=O)CSc2nnc(c3ccc(N)cc3)n2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G22 compound treatment 179936.0 22700.0 0.53 141178.0 12900.0 0.36 163003.0 16654.011183049 0.388334277593179 0.7362 0.9849 3625922 CBKinase1_003018 Fc1cccc(F)c1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G23 compound treatment 136724.0 -20500.0 -0.55 128256.0 -1.73 0.0 128676.0 -17672.988816951 -0.461365039799592 -0.582 -0.8136 1567416 CBKinase1_003019 COc1ccc2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 G24 compound treatment 171902.0 14600.0 0.35 137366.0 9110.0 0.26 157396.0 11047.011183049 0.262146799558792 0.5008 0.9892 3625923 CBKinase1_003020 COC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)sc4CCCc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H01 compound treatment 150745.0 -6520.0 -0.17 130043.0 1790.0 0.05 146034.0 -314.988816950994 -0.00775315771770747 -0.0705 -0.4056 3625924 CBKinase1_003021 Nc1nncn1C(=O)CCCOc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H02 compound treatment 156321.0 -940.0 -0.02 137305.0 9050.0 0.25 158669.0 12320.011183049 0.291185513981127 0.3012 0.778 3625925 CBKinase1_003022 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2C(=O)NCCN3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H03 mock treatment 157474.0 213.0 0.01 132845.0 4590.0 0.13 143577.0 -2771.98881695099 -0.0687850513524368 0.0389 0.2631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H04 mock treatment 130806.0 -26500.0 -0.72 112141.0 -16100.0 -0.5 114912.0 -31436.988816951 -0.86231890315993 -1.1999 -0.9774 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H05 compound treatment 194625.0 37400.0 0.84 154486.0 26200.0 0.69 144837.0 -1511.98881695099 -0.037363077415596 0.862 0.7926 3625926 CBKinase1_003023 COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H06 compound treatment 182286.0 25000.0 0.58 139040.0 10800.0 0.3 154559.0 8210.01118304901 0.196585317600497 0.6221 0.9117 3625927 CBKinase1_003024 OCCN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H07 compound treatment 188234.0 31000.0 0.71 136289.0 8030.0 0.23 153798.0 7449.01118304901 0.178797162599004 0.6415 0.8411 3625928 CBKinase1_003025 Cc1cccc(NC(=O)CSc2nnc(c3cccnc3)n2c4ccccc4)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H08 compound treatment 149277.0 -7980.0 -0.2 123978.0 -4280.0 -0.13 134022.0 -12326.988816951 -0.315897993301407 -0.3731 -0.9405 3625929 CBKinase1_003026 COc1ccc(cc1OC)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H09 compound treatment 198319.0 41100.0 0.91 140200.0 11900.0 0.33 156102.0 9753.01118304901 0.232389272865902 0.8515 0.8544 3625930 CBKinase1_003027 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H10 compound treatment 194942.0 37700.0 0.84 145908.0 17700.0 0.48 169967.0 23618.011183049 0.539102134136594 1.0756 0.9688 3625931 CBKinase1_003028 COc1ccccc1OCC(=O)Nc2cccc(c2)C(=O)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H11 compound treatment 181517.0 24300.0 0.56 152759.0 24500.0 0.65 156365.0 10016.011183049 0.238457085250892 0.8392 0.9389 3625932 CBKinase1_003029 Cc1c(NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C)c(=O)n(c4ccccc4)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H12 compound treatment 173211.0 16000.0 0.38 155373.0 27100.0 0.71 171125.0 24776.011183049 0.563559660703664 0.9571 0.9706 3625933 CBKinase1_003030 CCc1ccccc1NC(=O)CSc2nnc(c3cc4ccccc4cc3O)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H13 compound treatment 156373.0 -888.0 -0.02 131562.0 3300.0 0.09 144695.0 -1653.98881695099 -0.0408912174094605 0.0183 0.1731 3625934 CBKinase1_003031 O=C(NCCc1c[nH]c2ccccc12)NC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H14 compound treatment 145593.0 -11700.0 -0.3 128617.0 359.0 0.01 142599.0 -3749.98881695099 -0.0933559449060364 -0.2221 -0.7028 3625935 CBKinase1_003032 O=S(=O)(NCc1cccnc1)c2ccc(cc2)C3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H15 compound treatment 158574.0 1310.0 0.03 136521.0 8260.0 0.23 150840.0 4491.01118304901 0.108825864521581 0.216 0.8342 1121936 CBKinase1_003033 Cc1ccc(o1)C(=O)CC2(O)C(=O)Nc3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H16 compound treatment 145225.0 -12000.0 -0.31 117766.0 -10500.0 -0.32 123562.0 -22786.988816951 -0.605720395698639 -0.7127 -0.9485 3625936 CBKinase1_003034 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H17 compound treatment 179288.0 22000.0 0.51 147168.0 18900.0 0.51 134618.0 -11730.988816951 -0.300011268452897 0.4201 0.5344 3625937 CBKinase1_003035 CCOc1c(O)ccc(C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)c1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H18 compound treatment 179084.0 21800.0 0.51 132911.0 4650.0 0.13 144135.0 -2213.98881695099 -0.0548373029221426 0.3397 0.6406 3625938 CBKinase1_003036 Cc1cc(C)c(C)c(c1C)S(=O)(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H19 mock treatment 183444.0 26200.0 0.6 125952.0 -2310.0 -0.07 142520.0 -3828.98881695099 -0.0953476886310275 0.2552 0.4143 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H20 mock treatment 138536.0 -18700.0 -0.5 116707.0 -11600.0 -0.35 126938.0 -19410.988816951 -0.509839007239641 -0.7827 -0.9875 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H21 compound treatment 193093.0 35800.0 0.81 142930.0 14700.0 0.4 154473.0 8124.01118304901 0.194579413793619 0.8108 0.8792 3625939 CBKinase1_003037 Clc1cccc(NC(=O)CSc2nc3ccc(cc3[nH]2)C(=O)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H22 compound treatment 196337.0 39100.0 0.87 148356.0 20100.0 0.54 177951.0 31602.011183049 0.704340203808606 1.223 0.9824 3625940 CBKinase1_003038 Cc1ccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H23 compound treatment 181514.0 24300.0 0.56 149540.0 21300.0 0.57 166493.0 20144.011183049 0.464692868033877 0.924 0.9958 3625941 CBKinase1_003039 Cc1ccccc1NC(=O)COc2ccc(C)c(c2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 H24 compound treatment 171610.0 14300.0 0.34 153831.0 25600.0 0.68 165639.0 19290.011183049 0.44615884821435 0.8468 0.9614 3625942 CBKinase1_003040 COc1ccc(OC)c(NC(=O)CSc2nnnn2C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I01 compound treatment 132903.0 -24400.0 -0.66 120570.0 -7690.0 -0.23 132083.0 -14265.988816951 -0.368036512552948 -0.7242 -0.9203 1848008 CBKinase1_003041 COc1ccccc1NC(=O)CSC2=NCCS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I02 compound treatment 139308.0 -18000.0 -0.47 137968.0 9710.0 0.27 201728.0 55379.011183049 1.15357666613855 0.5495 0.4305 3625943 CBKinase1_003042 Cc1nnc(SCC(=O)Nc2cccc(c2)[N+](=O)[O-])s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I03 compound treatment 140884.0 -16400.0 -0.43 129189.0 931.0 0.03 143577.0 -2771.98881695099 -0.0687850513524368 -0.2724 -0.6244 3625944 CBKinase1_003043 CC1CCc2c(C1)sc3nc(SCC(=O)NCC4CCCO4)n(c5ccccc5)c(=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I04 compound treatment 159371.0 2110.0 0.05 138709.0 10500.0 0.29 149260.0 2911.01118304901 0.0709011440442367 0.2397 0.786 3625945 CBKinase1_003044 CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I05 mock treatment 146012.0 -11200.0 -0.29 124532.0 -3730.0 -0.11 139349.0 -6999.98881695099 -0.176168780293645 -0.3328 -0.932 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I06 mock treatment 157691.0 430.0 0.01 131324.0 3070.0 0.09 147364.0 1015.01118304901 0.0248749485457047 0.0714 0.775 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I07 compound treatment 153583.0 -3680.0 -0.09 128605.0 347.0 0.01 155765.0 9416.01118304901 0.224599381675702 0.0819 0.3368 3625946 CBKinase1_003045 CCOc1ccc2[nH]c(SCC(=O)Nc3c(C)cccc3C)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I08 compound treatment 151185.0 -6080.0 -0.15 133755.0 5500.0 0.16 148198.0 1849.01118304901 0.0451906880299295 0.0272 0.1213 3625947 CBKinase1_003046 CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I09 compound treatment 152400.0 -4860.0 -0.12 134079.0 5820.0 0.17 147165.0 816.011183049006 0.0200110562908966 0.036 0.1737 3625948 CBKinase1_003047 CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1c3ccc(Cl)cc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I10 compound treatment 160958.0 3700.0 0.09 135019.0 6760.0 0.19 152871.0 6522.01118304901 0.157011699216868 0.2538 0.962 3625949 CBKinase1_003048 COc1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c(OC)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I11 compound treatment 140638.0 -16600.0 -0.44 140067.0 11800.0 0.33 137913.0 -8435.98881695099 -0.213339264060002 -0.1858 -0.3168 3625950 CBKinase1_003049 O=C(CSc1nnc2ccc3ccccc3n12)Nc4ccc5OCCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I12 compound treatment 162394.0 5130.0 0.13 133922.0 5660.0 0.16 154993.0 8644.01118304901 0.206691400959555 0.2851 0.9805 3625951 CBKinase1_003050 Clc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN3CCOCC3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I13 compound treatment 142065.0 -15200.0 -0.4 117256.0 -11000.0 -0.33 137258.0 -9090.98881695099 -0.230414036566343 -0.5548 -0.9777 3625952 CBKinase1_003051 Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)O)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I14 compound treatment 147463.0 -9800.0 -0.25 128740.0 482.0 0.01 133042.0 -13306.988816951 -0.342162418877363 -0.3349 -0.7878 3625953 CBKinase1_003052 CCn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I15 compound treatment 127486.0 -29800.0 -0.82 112980.0 -15300.0 -0.47 126791.0 -19557.988816951 -0.51396625062088 -1.0402 -0.9686 3625954 CBKinase1_003053 CC(C)Oc1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4cccnc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I16 compound treatment 152399.0 -4860.0 -0.12 139775.0 11500.0 0.32 145669.0 -679.988816950994 -0.0167573787283997 0.1043 0.3034 3625955 CBKinase1_003054 COc1cc(NC(=O)C2CCCO2)c(cc1OC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I17 compound treatment 142758.0 -14500.0 -0.38 119470.0 -8790.0 -0.26 134633.0 -11715.988816951 -0.299612272368328 -0.5438 -0.9885 3625956 CBKinase1_003055 Clc1ccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)c3ccccc3)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I18 compound treatment 154087.0 -3170.0 -0.08 131592.0 3330.0 0.1 148596.0 2247.01118304901 0.0548468674042377 0.0407 0.299 3625957 CBKinase1_003056 Clc1ccc(C(=O)Nc2ccccc2C(=O)NCc3cccnc3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I19 compound treatment 164449.0 7190.0 0.18 129452.0 1190.0 0.03 144401.0 -1947.98881695099 -0.0482064783681577 0.0934 0.5043 3625958 CBKinase1_003057 COc1cc(OC)cc(c1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I20 compound treatment 151800.0 -5460.0 -0.14 130676.0 2420.0 0.07 145504.0 -844.988816950994 -0.0208348770840323 -0.0518 -0.3315 3625959 CBKinase1_003058 COc1ccc(cc1CSc2nnc(c3ccccc3)n2c4ccccc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I21 mock treatment 154243.0 -3020.0 -0.08 130197.0 1940.0 0.06 144695.0 -1653.98881695099 -0.0408912174094605 -0.0352 -0.3425 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I22 mock treatment 161272.0 4010.0 0.1 133799.0 5540.0 0.16 152374.0 6025.01118304901 0.145278330528294 0.2319 0.9826 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I23 compound treatment 154444.0 -2820.0 -0.07 138456.0 10200.0 0.29 153077.0 6728.01118304901 0.161864083729021 0.2172 0.6474 3625960 CBKinase1_003059 Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 I24 compound treatment 166429.0 9170.0 0.22 137015.0 8760.0 0.25 165642.0 19293.011183049 0.446224125664407 0.5282 0.9499 3625961 CBKinase1_003060 Clc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J01 compound treatment 158297.0 1040.0 0.03 126460.0 -1800.0 -0.05 132370.0 -13978.988816951 -0.360275175039102 -0.2235 -0.6122 3625962 CBKinase1_003061 COC(=O)CN(c1ccc2OCCOc2c1)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J02 compound treatment 154712.0 -2550.0 -0.06 127860.0 -398.0 -0.01 134285.0 -12063.988816951 -0.30887956226285 -0.222 -0.7033 3625963 CBKinase1_003062 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCc2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J03 compound treatment 163432.0 6170.0 0.15 120572.0 -7690.0 -0.23 147643.0 1294.01118304901 0.0316835331668792 -0.0271 -0.0979 3625964 CBKinase1_003063 COC(=O)c1ccccc1NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J04 compound treatment 170686.0 13400.0 0.32 126286.0 -1970.0 -0.06 143524.0 -2824.98881695099 -0.0701125200615562 0.112 0.335 3625965 CBKinase1_003064 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCCOc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J05 mock treatment 151623.0 -5640.0 -0.14 105351.0 -22900.0 -0.73 128745.0 -17603.988816951 -0.459452787666309 -0.7679 -0.8804 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J06 mock treatment 152852.0 -4410.0 -0.11 122252.0 -6010.0 -0.18 140421.0 -5927.98881695099 -0.148653821605416 -0.2531 -0.9829 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J07 compound treatment 141207.0 -16100.0 -0.42 120086.0 -8170.0 -0.24 147721.0 1372.01118304901 0.0335847907521537 -0.365 -0.7477 3625966 CBKinase1_003065 COc1cccc(NC(=O)COc2ccccc2C(=O)Nc3c(C)cccc3C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J08 compound treatment 163449.0 6190.0 0.15 126158.0 -2100.0 -0.06 151391.0 5042.01118304901 0.121960727364386 0.1224 0.6002 3625967 CBKinase1_003066 CSc1cccc(NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J09 compound treatment 173135.0 15900.0 0.38 118716.0 -9540.0 -0.29 158399.0 12050.011183049 0.285045879503936 0.2168 0.3917 1711205 CBKinase1_003067 O=C(CSc1nnc[nH]1)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J10 compound treatment 177737.0 20500.0 0.48 132185.0 3930.0 0.11 148554.0 2205.01118304901 0.0538290538487262 0.3735 0.7521 3625968 CBKinase1_003068 COCCCNC(=O)c1cc(nc2c(C)cc(C)cc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J11 compound treatment 174328.0 17100.0 0.4 138141.0 9880.0 0.28 166599.0 20250.011183049 0.466986601951251 0.663 0.9792 3625969 CBKinase1_003069 COc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2c5ccccc5)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J12 compound treatment 169198.0 11900.0 0.29 143854.0 15600.0 0.43 164154.0 17805.011183049 0.413698573251674 0.6517 0.9862 3625970 CBKinase1_003070 [O-][N+](=O)c1ccc(NC(=O)NCc2ccccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J13 compound treatment 158616.0 1360.0 0.03 114430.0 -13800.0 -0.42 141872.0 -4476.98881695099 -0.11172463198035 -0.2895 -0.6592 3625971 CBKinase1_003071 [O-][N+](=O)c1cccc(NC(=O)CSc2nc(cs2)c3ccc(Cl)cc3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J14 compound treatment 153431.0 -3830.0 -0.1 121019.0 -7240.0 -0.22 136010.0 -10338.988816951 -0.263158368924524 -0.3324 -0.9394 3625972 CBKinase1_003072 Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N4CCc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J15 compound treatment 163460.0 6200.0 0.15 123670.0 -4590.0 -0.14 151321.0 4972.01118304901 0.120294636747387 0.0788 0.3336 3625973 CBKinase1_003073 Brc1ccccc1NC(=O)CCn2cnc3ccccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J16 compound treatment 212223.0 55000.0 1.18 121577.0 -6680.0 -0.2 162105.0 15756.011183049 0.368419631337386 0.7763 0.6223 3625974 CBKinase1_003074 Clc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J17 compound treatment 158362.0 1100.0 0.03 116552.0 -11700.0 -0.36 136930.0 -9418.98881695099 -0.238993012567781 -0.3273 -0.7628 3625975 CBKinase1_003075 O=C(CSc1nc2sc3CCCCc3c2c(=O)n1C4CCCCC4)Nc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J18 compound treatment 146970.0 -10300.0 -0.27 128279.0 21.3 0.0 151522.0 5173.01118304901 0.125076679827101 -0.0804 -0.2745 1873464 CBKinase1_003076 COc1cc(Cl)c(C)cc1NC(=O)CSC2=C(C#N)C(CC(=O)N2)c3ccccc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J19 compound treatment 129994.0 -27300.0 -0.74 113853.0 -14400.0 -0.44 135467.0 -10881.988816951 -0.277492467317751 -0.8438 -0.9301 3625976 CBKinase1_003077 Cc1cc(C)c(NC(=O)CSc2nc(cs2)c3ccc(F)cc3)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J20 compound treatment 162927.0 5670.0 0.14 126434.0 -1820.0 -0.05 156407.0 10058.011183049 0.239425154776912 0.1877 0.6657 3625977 CBKinase1_003078 COc1ccc(C)cc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J21 mock treatment 169197.0 11900.0 0.29 128959.0 701.0 0.02 156246.0 9897.01118304901 0.235712824243411 0.3137 0.8428 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J22 mock treatment 170511.0 13300.0 0.32 130559.0 2300.0 0.07 153820.0 7471.01118304901 0.179312619135406 0.3252 0.8771 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J23 compound treatment 178734.0 21500.0 0.5 147825.0 19600.0 0.53 164995.0 18646.011183049 0.432118134751844 0.8453 0.9965 3625978 CBKinase1_003079 Clc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 J24 compound treatment 159200.0 1940.0 0.05 135067.0 6810.0 0.19 155133.0 8784.01118304901 0.20994548239236 0.2603 0.9004 3625979 CBKinase1_003080 CC(=O)CCc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K01 compound treatment 155596.0 -1660.0 -0.04 119692.0 -8570.0 -0.26 153390.0 7041.01118304901 0.169224647559249 -0.0747 -0.2406 3625980 CBKinase1_003081 COc1ccccc1NC(=O)CSc2nnc(C)[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K02 compound treatment 145754.0 -11500.0 -0.3 144380.0 16100.0 0.44 135530.0 -10818.988816951 -0.275826668067702 -0.0762 -0.127 3625981 CBKinase1_003082 CCC(Sc1nnc(c2ccc(NC(=O)C)cc2)n1C)C(=O)Nc3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K03 compound treatment 162784.0 5520.0 0.14 138078.0 9820.0 0.27 153279.0 6930.01118304901 0.166616038082405 0.3332 0.955 3625982 CBKinase1_003083 OCCSCC(=O)Nc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K04 compound treatment 156375.0 -886.0 -0.02 133600.0 5340.0 0.15 148462.0 2113.01118304901 0.0515985852394911 0.1048 0.6465 3625983 CBKinase1_003084 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)n3c4CCCCc4c5ccccc35)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K05 compound treatment 177980.0 20700.0 0.49 132474.0 4220.0 0.12 145441.0 -907.988816950994 -0.0223929081844682 0.3373 0.6728 3625984 CBKinase1_003085 CC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K06 compound treatment 189668.0 32400.0 0.74 135508.0 7250.0 0.2 166306.0 19957.011183049 0.460642752965572 0.8091 0.9071 3625985 CBKinase1_003086 Cc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K07 mock treatment 182252.0 25000.0 0.58 132931.0 4670.0 0.13 151519.0 5170.01118304901 0.125005351534415 0.4836 0.7961 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K08 mock treatment 170316.0 13100.0 0.31 128196.0 -61.7 0.0 158200.0 11851.011183049 0.280514072593551 0.3417 0.8128 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K09 compound treatment 175295.0 18000.0 0.43 129537.0 1280.0 0.04 157353.0 11004.011183049 0.261161848009817 0.4183 0.8343 1983959 CBKinase1_003087 Cc1cccc(C)c1OCc2nnc3c4cnn(c5ccccc5)c4ncn23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K10 compound treatment 172896.0 15600.0 0.37 130287.0 2030.0 0.06 163106.0 16757.011183049 0.390611409939441 0.4742 0.8737 3625986 CBKinase1_003088 Cn1c(SCC(=O)c2ccc-3c(Cc4ccccc43)c2)nnc1c5cccc(N)c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K11 compound treatment 147241.0 -10000.0 -0.26 148774.0 20500.0 0.55 135937.0 -10411.988816951 -0.265082331209916 0.0175 0.0262 3625987 CBKinase1_003089 O=C(CSc1nc2scc(c3ccco3)c2c(=O)n1c4ccccc4)N5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K12 compound treatment 169233.0 12000.0 0.29 138910.0 10700.0 0.3 164166.0 17817.011183049 0.413962067496987 0.577 0.9855 3625988 CBKinase1_003090 Cc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K13 compound treatment 150793.0 -6470.0 -0.16 116687.0 -11600.0 -0.35 144923.0 -1425.98881695099 -0.0352279229701436 -0.318 -0.8169 3625989 CBKinase1_003091 Cc1ccccc1OCC(=O)Nc2ccc(cc2O)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K14 compound treatment 168503.0 11200.0 0.27 130319.0 2060.0 0.06 140755.0 -5593.98881695099 -0.140121440450737 0.1099 0.3535 1800668 CBKinase1_003092 CCC(Sc1nnc(C)s1)C(=O)Nc2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K15 mock treatment 164850.0 7590.0 0.19 130594.0 2340.0 0.07 157175.0 10826.011183049 0.25708176489458 0.2941 0.9082 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K16 mock treatment 130533.0 -26700.0 -0.73 126579.0 -1680.0 -0.05 123777.0 -22571.988816951 -0.599545159689043 -0.7937 -0.8417 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K17 compound treatment 172230.0 15000.0 0.36 125296.0 -2960.0 -0.09 149626.0 3277.01118304901 0.0797207955977486 0.202 0.5372 3625990 CBKinase1_003093 OC(=O)c1cc(Cl)ccc1NC(=O)COc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K18 compound treatment 185545.0 28300.0 0.65 133325.0 5070.0 0.14 153455.0 7106.01118304901 0.170751352365627 0.557 0.8107 3625991 CBKinase1_003094 COc1ccccc1OCC(=O)Nc2ccc(cc2)c3nc4cc(C)ccc4[nH]3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K19 compound treatment 180460.0 23200.0 0.54 133414.0 5160.0 0.15 151246.0 4897.01118304901 0.118508705792915 0.4653 0.8127 3625992 CBKinase1_003095 [O-][N+](=O)c1ccc(cc1NCc2cccnc2)N3CCN(CC3)C(=O)c4ccccc4Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K20 compound treatment 175479.0 18200.0 0.43 128577.0 319.0 0.01 155922.0 9573.01118304901 0.228230569614289 0.3857 0.7913 3625993 CBKinase1_003096 Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K21 compound treatment 168461.0 11200.0 0.27 134034.0 5780.0 0.16 166716.0 20367.011183049 0.469516642237705 0.5218 0.9219 3026207 CBKinase1_003097 COc1ccc(NC(=O)CC2SC(=NC2=O)Nc3ccc(OC)cc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K22 compound treatment 155357.0 -1900.0 -0.05 139153.0 10900.0 0.3 164506.0 18157.011183049 0.421419658219166 0.3912 0.7497 3625994 CBKinase1_003098 Ic1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K23 mock treatment 145629.0 -11600.0 -0.3 130166.0 1910.0 0.05 135540.0 -10808.988816951 -0.27556232143037 -0.301 -0.7313 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 K24 mock treatment 169407.0 12100.0 0.29 145200.0 16900.0 0.46 160331.0 13982.011183049 0.328750524022317 0.6255 0.9801 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L01 compound treatment 157595.0 334.0 0.01 137662.0 9400.0 0.26 99611.0 -46737.988816951 -1.35906670260218 -0.6276 -0.4533 3625995 CBKinase1_003099 Cc1ccnc(NC(c2ccc(cc2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L02 compound treatment 159014.0 1750.0 0.04 139319.0 11100.0 0.31 140861.0 -5487.98881695099 -0.137417547950056 0.1238 0.3637 3625996 CBKinase1_003100 CCOc1ccc(NC(=O)C(C)Sc2nnc(C)n2c3ccccc3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L03 compound treatment 164270.0 7010.0 0.17 136933.0 8680.0 0.24 146424.0 75.0111830490059 0.00184396952992538 0.2407 0.8078 3625997 CBKinase1_003101 CC(Oc1cccc(Cl)c1)c2nc(no2)c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L04 compound treatment 163712.0 6450.0 0.16 137501.0 9240.0 0.26 122024.0 -24324.988816951 -0.650173850081729 -0.1345 -0.1875 3625998 CBKinase1_003102 COc1ccc(cc1OC)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L05 compound treatment 186568.0 29300.0 0.67 145602.0 17300.0 0.47 143554.0 -2794.98881695099 -0.069361065405621 0.6204 0.753 3625999 CBKinase1_003103 COc1cccc(NC(=O)c2cc(ccc2NC(=O)CN3CCCCCC3)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L06 compound treatment 177705.0 20400.0 0.48 133807.0 5550.0 0.16 147729.0 1380.01118304901 0.0337797368050531 0.3878 0.7656 1221372 CBKinase1_003104 Cc1ccnc(NC(c2ccsc2)c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L07 mock treatment 176162.0 18900.0 0.45 124880.0 -3380.0 -0.1 138965.0 -7383.98881695099 -0.18607325891825 0.0926 0.1878 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L08 mock treatment 145482.0 -11800.0 -0.3 118288.0 -9970.0 -0.3 125530.0 -20818.988816951 -0.549547770070078 -0.6668 -0.9572 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L09 compound treatment 198570.0 41300.0 0.92 134363.0 6110.0 0.17 145660.0 -688.988816950994 -0.0169796736408698 0.6188 0.664 3626000 CBKinase1_003105 OC1(CC(=O)c2ccccc2)C(=O)Nc3ccc(cc31)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L10 compound treatment 192093.0 34800.0 0.79 145480.0 17200.0 0.47 158519.0 12170.011183049 0.287775890776285 0.8909 0.9285 3626001 CBKinase1_003106 CS(=O)(=O)N(CC(=O)Nc1ccccc1c2ccccc2)c3ccc4OCCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L11 compound treatment 186305.0 29000.0 0.67 144171.0 15900.0 0.44 164503.0 18154.011183049 0.421353924124211 0.8793 0.9766 1453641 CBKinase1_003107 CN(C)c1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L12 compound treatment 174419.0 17200.0 0.41 159428.0 31200.0 0.81 166983.0 20634.011183049 0.475283565165581 0.9772 0.9544 3626002 CBKinase1_003108 OC1(CC(=O)c2ccccn2)C(=O)Nc3ccc(Cl)cc31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L13 compound treatment 150395.0 -6870.0 -0.17 132896.0 4640.0 0.13 109577.0 -36771.988816951 -1.02895790408329 -0.6187 -0.588 3626003 CBKinase1_003109 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L14 compound treatment 158165.0 904.0 0.02 134150.0 5890.0 0.17 146345.0 -3.98881695099408 -9.80808783656292E-5 0.1095 0.6488 3626004 CBKinase1_003110 COc1ccc(cc1OC)C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L15 mock treatment 159012.0 1750.0 0.04 139300.0 11000.0 0.31 142579.0 -3769.98881695099 -0.0938600848708147 0.1486 0.4577 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L16 mock treatment 149619.0 -7640.0 -0.2 132434.0 4180.0 0.12 124571.0 -21777.988816951 -0.5768219797375 -0.3768 -0.6072 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L17 compound treatment 187894.0 30600.0 0.7 142247.0 14000.0 0.39 140973.0 -5375.98881695099 -0.134562689118855 0.5487 0.6776 3626005 CBKinase1_003111 Cn1c(SCC(=O)c2ccc(F)cc2)nnc1c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L18 compound treatment 171771.0 14500.0 0.35 129628.0 1370.0 0.04 146302.0 -46.9888169509941 -0.00115556932782629 0.2223 0.6372 1159095 CBKinase1_003112 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(Br)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L19 compound treatment 178186.0 20900.0 0.49 128864.0 606.0 0.02 144676.0 -1672.98881695099 -0.0413635433020948 0.2696 0.5471 3626006 CBKinase1_003113 Cc1occc1c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L20 compound treatment 169377.0 12100.0 0.29 117414.0 -10800.0 -0.33 128863.0 -17485.988816951 -0.456184703885726 -0.2845 -0.4495 3626007 CBKinase1_003114 COc1ccc(cc1NC(=O)COc2cccc(C)c2)c3nn(C)c(=O)c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L21 compound treatment 192980.0 35700.0 0.8 142476.0 14200.0 0.39 142837.0 -3511.98881695099 -0.0873618229157 0.6398 0.7122 3626008 CBKinase1_003115 COc1ccc(CCNC(=O)Nc2ccc(cc2)[N+](=O)[O-])cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L22 compound treatment 192281.0 35000.0 0.79 145507.0 17200.0 0.47 161510.0 15161.011183049 0.355163335292991 0.9324 0.9464 3118544 CBKinase1_003116 C(Cn1c2ccccc2c3nc4ccccc4nc13)N5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L23 mock treatment 178151.0 20900.0 0.49 148893.0 20600.0 0.56 155942.0 9593.01118304901 0.228692881953847 0.736 0.9489 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 L24 mock treatment 177796.0 20500.0 0.48 148242.0 20000.0 0.54 167022.0 20673.011183049 0.476125139047898 0.8649 0.9984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M01 compound treatment 157486.0 225.0 0.01 125078.0 -3180.0 -0.09 144741.0 -1607.98881695099 -0.0397479368104071 -0.0736 -0.7243 3626009 CBKinase1_003117 CCC(CCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M02 compound treatment 145834.0 -11400.0 -0.3 122217.0 -6040.0 -0.18 126867.0 -19481.988816951 -0.511831902223024 -0.5696 -0.9223 3626010 CBKinase1_003118 CS(=O)(=O)N(CC(=O)Nc1ccc2OCCOc2c1)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M03 compound treatment 146295.0 -11000.0 -0.28 121112.0 -7150.0 -0.21 131774.0 -14574.988816951 -0.376410058415888 -0.5038 -0.9746 3626011 CBKinase1_003119 [O-][N+](=O)c1ccc(NC(=O)CSc2nnc(o2)c3ccc(Cl)cc3Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M04 compound treatment 148251.0 -9010.0 -0.23 127079.0 -1180.0 -0.03 138623.0 -7725.98881695099 -0.194916053467 -0.2658 -0.8736 3626012 CBKinase1_003120 CCc1cccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M05 compound treatment 138824.0 -18400.0 -0.49 113731.0 -14500.0 -0.45 136974.0 -9374.98881695099 -0.237841063931386 -0.6762 -0.963 1751325 CBKinase1_003121 CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M06 compound treatment 160819.0 3560.0 0.09 126616.0 -1640.0 -0.05 151049.0 4700.01118304901 0.113813547096515 0.0887 0.5855 3626013 CBKinase1_003122 Cc1ccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M07 compound treatment 165372.0 8110.0 0.2 128317.0 59.3 0.0 145601.0 -747.988816950994 -0.0184372661952189 0.1043 0.5262 3626014 CBKinase1_003123 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccc(C)cc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M08 compound treatment 155552.0 -1710.0 -0.04 133329.0 5070.0 0.14 142786.0 -3562.98881695099 -0.0886454793206963 0.0075 0.0428 3626015 CBKinase1_003124 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccccc3F)c(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M09 mock treatment 157729.0 468.0 0.01 133703.0 5450.0 0.15 143387.0 -2961.98881695099 -0.0735460633071949 0.0537 0.3125 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M10 mock treatment 164919.0 7660.0 0.19 130779.0 2520.0 0.07 152684.0 6335.01118304901 0.152601317036968 0.2377 0.9443 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M11 compound treatment 159132.0 1870.0 0.05 135348.0 7090.0 0.2 153629.0 7280.01118304901 0.174835103647433 0.2435 0.9017 3626016 CBKinase1_003125 Clc1ccccc1OCC(=O)Nc2ccccc2C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M12 compound treatment 163826.0 6570.0 0.16 134711.0 6450.0 0.18 158007.0 11658.011183049 0.276113485414539 0.3577 0.9719 3626017 CBKinase1_003126 O=C(Oc1ccc(cc1)c2ccccc2)C(Cc3ccccc3)N4C(=O)C5C6CCC(C6)C5C4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M13 mock treatment 135999.0 -21300.0 -0.57 114107.0 -14200.0 -0.43 105768.0 -40580.988816951 -1.15212388352449 -1.2431 -0.9171 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M14 mock treatment 128630.0 -28600.0 -0.78 114889.0 -13400.0 -0.41 128678.0 -17670.988816951 -0.461309599169785 -0.9541 -0.9578 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M15 compound treatment 141734.0 -15500.0 -0.41 128753.0 495.0 0.01 131208.0 -15140.988816951 -0.391794627473657 -0.4527 -0.8014 3626018 CBKinase1_003127 CCOc1cc(ccc1O)C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M16 compound treatment 161981.0 4720.0 0.12 131395.0 3140.0 0.09 145771.0 -577.988816950994 -0.0142389555693032 0.1108 0.7506 3626019 CBKinase1_003128 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)CN4CCN(CC4)C(=O)C5CCCO5)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M17 compound treatment 134446.0 -22800.0 -0.61 113737.0 -14500.0 -0.45 135386.0 -10962.988816951 -0.279635263416357 -0.772 -0.9567 3626020 CBKinase1_003129 Oc1cc(ccc1NC(=O)COc2ccccc2Cl)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M18 compound treatment 156152.0 -1110.0 -0.03 130000.0 1740.0 0.05 141418.0 -4930.98881695099 -0.123240832531816 -0.0582 -0.4278 1863690 CBKinase1_003130 COc1cc(CNC2(CC3CC4CC(C3)C2)C4)ccc1OCC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M19 compound treatment 170233.0 13000.0 0.31 126713.0 -1540.0 -0.05 142910.0 -3438.98881695099 -0.0855251892691433 0.1043 0.32 3626021 CBKinase1_003131 CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M20 compound treatment 160384.0 3120.0 0.08 136199.0 7940.0 0.22 143631.0 -2717.98881695099 -0.0674330155390151 0.1349 0.5478 3626022 CBKinase1_003132 Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1c3ccc(cc3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M21 compound treatment 155309.0 -1950.0 -0.05 136428.0 8170.0 0.23 148383.0 2034.01118304901 0.0496822253837839 0.1333 0.5542 3626023 CBKinase1_003133 CCn1c(SCc2nc(O)c3ccccc3n2)nnc1c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M22 compound treatment 168364.0 11100.0 0.27 130732.0 2470.0 0.07 161084.0 14735.011183049 0.345642132139652 0.3953 0.8922 3626024 CBKinase1_003134 Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3cc(ccc3C)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M23 compound treatment 159882.0 2620.0 0.06 139042.0 10800.0 0.3 157205.0 10856.011183049 0.257769740303673 0.36 0.8967 3626025 CBKinase1_003135 COc1ccc(NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 M24 compound treatment 167117.0 9860.0 0.24 139309.0 11100.0 0.31 156417.0 10068.011183049 0.239655609616657 0.454 0.9924 3626026 CBKinase1_003136 O=C(Nc1ccccc1C(=O)NCCN2CCOCC2)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N01 compound treatment 161239.0 3980.0 0.1 128052.0 -206.0 -0.01 142504.0 -3844.98881695099 -0.0957512072631503 -0.0021 -0.0155 3626027 CBKinase1_003137 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N02 compound treatment 165673.0 8410.0 0.2 123284.0 -4970.0 -0.15 135268.0 -11080.988816951 -0.282758991922287 -0.1301 -0.3434 1617630 CBKinase1_003138 COc1cccc(c1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N03 compound treatment 150037.0 -7220.0 -0.18 123844.0 -4410.0 -0.13 158917.0 12568.011183049 0.296815724106045 -0.0102 -0.0274 3626028 CBKinase1_003139 Cc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(C)c(=O)c2c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N04 compound treatment 176584.0 19300.0 0.46 126767.0 -1490.0 -0.04 156505.0 10156.011183049 0.241682983863706 0.3772 0.7293 3626029 CBKinase1_003140 COc1cc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])ccc1NC(=O)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N05 compound treatment 159687.0 2430.0 0.06 114427.0 -13800.0 -0.42 134020.0 -12328.988816951 -0.31595141400183 -0.3922 -0.7376 3626030 CBKinase1_003141 Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC3CCCCC3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N06 compound treatment 147036.0 -10200.0 -0.26 126613.0 -1640.0 -0.05 154884.0 8535.01118304901 0.204155860255426 -0.0619 -0.1838 3626031 CBKinase1_003142 Cc1ccc(NC(=O)CSc2nnc(c3cccc4ccccc34)n2c5ccccc5)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N07 compound treatment 133629.0 -23600.0 -0.64 125178.0 -3080.0 -0.09 147417.0 1068.01118304901 0.0261692905158995 -0.404 -0.6289 3626032 CBKinase1_003143 [O-][N+](=O)c1ccc(NC(=O)CN2CCN(CC2)C3CCCC3)c(c1)C(=O)Nc4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N08 compound treatment 172761.0 15500.0 0.37 129642.0 1380.0 0.04 155028.0 8679.01118304901 0.207505192791767 0.356 0.837 1754965 CBKinase1_003144 CCn1c(SCC(=O)Nc2ccccc2C)nc3ccccc3c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N09 mock treatment 172331.0 15100.0 0.36 125457.0 -2800.0 -0.08 154611.0 8262.01118304901 0.19779765691643 0.2743 0.6555 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N10 mock treatment 172075.0 14800.0 0.35 140291.0 12000.0 0.33 161292.0 14943.011183049 0.3502941330056 0.5993 0.9997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N11 compound treatment 167227.0 9970.0 0.24 148929.0 20700.0 0.56 149362.0 3013.01118304901 0.0733611845507728 0.5032 0.823 3626033 CBKinase1_003145 Cc1ccc(NC(=O)CCCOc2ccccc2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N12 compound treatment 165134.0 7870.0 0.19 142276.0 14000.0 0.39 165225.0 18876.011183049 0.437139041554999 0.5863 0.9545 3626034 CBKinase1_003146 COc1cc2c(cc1NC(=O)C(C)Oc3cccc(Cl)c3)oc4ccccc42 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N13 mock treatment 157310.0 49.4 0.0 109575.0 -18700.0 -0.58 139075.0 -7273.98881695099 -0.183233418418334 -0.4418 -0.7227 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N14 mock treatment 159995.0 2730.0 0.07 117088.0 -11200.0 -0.34 140107.0 -6241.98881695099 -0.156692729831695 -0.2468 -0.6512 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N15 compound treatment 157385.0 124.0 0.0 118904.0 -9350.0 -0.28 146399.0 50.0111830490059 0.00122950544381574 -0.1599 -0.5684 1593484 CBKinase1_003147 Cc1ccnc(NC(c2cccc(F)c2)c3ccc4ccc(C)nc4c3O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N16 compound treatment 171705.0 14400.0 0.35 135258.0 7000.0 0.2 151970.0 5621.01118304901 0.13571293362239 0.3919 0.9323 3626035 CBKinase1_003148 CCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N17 compound treatment 156103.0 -1160.0 -0.03 116360.0 -11900.0 -0.36 139003.0 -7345.98881695099 -0.185091984980406 -0.3323 -0.8162 3626036 CBKinase1_003149 CS(=O)(=O)N(CC(=O)Nc1cccnc1)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N18 compound treatment 154070.0 -3190.0 -0.08 127806.0 -452.0 -0.01 155485.0 9136.01118304901 0.218114398979336 0.0719 0.309 3626037 CBKinase1_003150 CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3cccc4cccnc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N19 compound treatment 135203.0 -22100.0 -0.59 121044.0 -7210.0 -0.22 140600.0 -5748.98881695099 -0.144078703323436 -0.5481 -0.8506 3626038 CBKinase1_003151 COC(=O)c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N20 compound treatment 148849.0 -8410.0 -0.22 132579.0 4320.0 0.12 158127.0 11778.011183049 0.278850229649744 0.1079 0.2891 3626039 CBKinase1_003152 COCCNc1ncnc2n(ncc12)c3cccc(C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N21 compound treatment 172291.0 15000.0 0.36 131066.0 2810.0 0.08 148392.0 2043.01118304901 0.0499005946092475 0.2824 0.7614 3626040 CBKinase1_003153 CCc1ccccc1NC(=O)CSc2nnc(c3cccc(OC)c3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N22 compound treatment 181883.0 24600.0 0.57 144939.0 16700.0 0.46 160318.0 13969.011183049 0.328458205909563 0.7827 0.9767 1876327 CBKinase1_003154 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)Nc3ccccc3C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N23 compound treatment 170355.0 13100.0 0.31 144393.0 16100.0 0.44 151826.0 5477.01118304901 0.132297479121711 0.5127 0.919 3626041 CBKinase1_003155 CCOc1ccc(NC(=O)C(C)Sc2nc3ccc(F)cc3[nH]2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 N24 compound treatment 165444.0 8180.0 0.2 150061.0 21800.0 0.59 156235.0 9886.01118304901 0.235459048702547 0.5888 0.8901 3626042 CBKinase1_003156 COC(=O)c1ccccc1NC(=O)CSc2nnc([nH]2)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O01 compound treatment 149930.0 -7330.0 -0.19 122208.0 -6050.0 -0.18 145631.0 -717.988816950994 -0.0176960467570471 -0.2219 -0.8537 3118511 CBKinase1_003157 CCNc1nc(OCCO)nc(n1)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O02 compound treatment 171319.0 14100.0 0.34 126412.0 -1850.0 -0.05 146151.0 -197.988816950994 -0.00487143975074905 0.1602 0.4703 3626043 CBKinase1_003158 OC(CNC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O03 compound treatment 165102.0 7840.0 0.19 145730.0 17500.0 0.48 157370.0 11021.011183049 0.261551279369542 0.5362 0.9311 3626044 CBKinase1_003159 Cc1cc2ccccc2n3c(SCC(=O)N)nnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O04 compound treatment 164727.0 7470.0 0.18 135725.0 7470.0 0.21 140793.0 -5555.98881695099 -0.139151899784781 0.1465 0.4705 3626045 CBKinase1_003160 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O05 compound treatment 179693.0 22400.0 0.52 130917.0 2660.0 0.08 139143.0 -7205.98881695099 -0.181478933612887 0.2417 0.432 1451779 CBKinase1_003161 Brc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2CC4CCCO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O06 compound treatment 191723.0 34500.0 0.78 131674.0 3420.0 0.1 133321.0 -13027.988816951 -0.334667037592146 0.3125 0.3665 3626046 CBKinase1_003162 Cc1cccc(C)c1OCC(=O)Nc2ccc(O)cc2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O07 compound treatment 180384.0 23100.0 0.54 129802.0 1540.0 0.04 157469.0 11120.011183049 0.263818315459418 0.4891 0.8131 3626047 CBKinase1_003163 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O08 compound treatment 180487.0 23200.0 0.54 131898.0 3640.0 0.1 160690.0 14341.011183049 0.336813645343859 0.567 0.878 1254107 CBKinase1_003164 COc1cccc(C2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccccc3Cl)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O09 compound treatment 180604.0 23300.0 0.54 143541.0 15300.0 0.42 170407.0 24058.011183049 0.548415252604475 0.8728 0.9931 3024129 CBKinase1_003165 CC(CC(=O)O)CC(=O)Nc1cccc(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O10 compound treatment 161368.0 4110.0 0.1 138531.0 10300.0 0.29 170824.0 24475.011183049 0.557218786799975 0.5459 0.8598 3626048 CBKinase1_003166 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O11 mock treatment 156069.0 -1190.0 -0.03 136657.0 8400.0 0.24 134111.0 -12237.988816951 -0.313521515277989 -0.0618 -0.1569 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O12 mock treatment 168715.0 11500.0 0.28 142165.0 13900.0 0.38 165624.0 19275.011183049 0.445832442972341 0.6383 0.9824 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O13 compound treatment 159014.0 1750.0 0.04 120323.0 -7930.0 -0.24 149008.0 2659.01118304901 0.0648164093903228 -0.0745 -0.2982 3626049 CBKinase1_003167 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2ccccc2C(=O)NCC3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O14 compound treatment 149751.0 -7510.0 -0.19 122835.0 -5420.0 -0.16 135122.0 -11226.988816951 -0.286627435339196 -0.3689 -0.9698 3025407 CBKinase1_003168 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NCCCn2ccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O15 compound treatment 169285.0 12000.0 0.29 135233.0 6980.0 0.2 147235.0 886.011183049006 0.0217226946860027 0.2935 0.8365 3626050 CBKinase1_003169 [O-][N+](=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc34)cc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O16 compound treatment 148493.0 -8770.0 -0.22 123154.0 -5100.0 -0.15 130730.0 -15618.988816951 -0.404834453872633 -0.4507 -0.9253 3626051 CBKinase1_003170 CC(C)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O17 compound treatment 179049.0 21800.0 0.51 124083.0 -4170.0 -0.12 124341.0 -22007.988816951 -0.583391004573206 -0.1136 -0.1449 3626053 CBKinase1_003171 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Nc3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O18 compound treatment 179848.0 22600.0 0.53 124154.0 -4100.0 -0.12 139402.0 -6946.98881695099 -0.174803766968281 0.1336 0.235 3626054 CBKinase1_003172 CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O19 compound treatment 177437.0 20200.0 0.47 127996.0 -262.0 -0.01 162768.0 16419.011183049 0.38313344788361 0.4906 0.8047 3626055 CBKinase1_003173 CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1c3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O20 compound treatment 176702.0 19400.0 0.46 127599.0 -659.0 -0.02 149479.0 3130.01118304901 0.0761809919035485 0.2972 0.6399 3211468 CBKinase1_003174 OC(=O)C1CCCCC1C(=O)Nc2ccc(cc2)C(=O)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O21 compound treatment 170122.0 12900.0 0.31 122683.0 -5570.0 -0.17 138120.0 -8228.98881695099 -0.20795885130915 -0.0372 -0.0915 3626056 CBKinase1_003175 Clc1ccc(COc2ccccc2CNc3nnc[nH]3)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O22 compound treatment 177472.0 20200.0 0.47 136927.0 8670.0 0.24 164590.0 18241.011183049 0.423259720735851 0.6593 0.9678 3626057 CBKinase1_003176 CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O23 compound treatment 158564.0 1300.0 0.03 141139.0 12900.0 0.36 149294.0 2945.01118304901 0.07172133846667 0.2661 0.7283 3626058 CBKinase1_003177 CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1c3ccc(N)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 O24 compound treatment 170236.0 13000.0 0.31 144141.0 15900.0 0.44 166585.0 20236.011183049 0.466683741035963 0.7005 0.9865 3626059 CBKinase1_003178 CS(=O)(=O)N(CC(=O)Nc1cccc(c1)C(F)(F)F)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P01 compound treatment 145097.0 -12200.0 -0.32 130514.0 2260.0 0.06 117856.0 -28492.988816951 -0.773159890428397 -0.5908 -0.7055 3626060 CBKinase1_003179 Clc1ccccc1c2nnc(SCC(=O)NC3CCCCC3)[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P02 compound treatment 155122.0 -2140.0 -0.05 128955.0 697.0 0.02 149769.0 3420.01118304901 0.0831610434436535 0.0287 0.2838 3626061 CBKinase1_003180 COc1ccc(cc1)S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P03 compound treatment 174130.0 16900.0 0.4 138418.0 10200.0 0.28 149642.0 3293.01118304901 0.0801058768424391 0.4413 0.8875 1599355 CBKinase1_003181 O=C(Cn1cnc2ccccc2c1=O)Nc3ccc(Oc4ccccc4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P04 compound treatment 160315.0 3050.0 0.08 134877.0 6620.0 0.19 132394.0 -13954.988816951 -0.359626841403907 -0.0558 -0.1353 3626062 CBKinase1_003182 Cc1ccc(cc1S(=O)(=O)NCCOc2ccccc2Cl)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P05 compound treatment 189099.0 31800.0 0.72 141489.0 13200.0 0.37 150157.0 3808.01118304901 0.0924793887365813 0.6827 0.8361 3626063 CBKinase1_003183 COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P06 compound treatment 161829.0 4570.0 0.11 132679.0 4420.0 0.13 144468.0 -1880.98881695099 -0.0465381452598142 0.1109 0.6326 3626064 CBKinase1_003184 COC(=O)c1ccccc1NC(=O)COc2c(Cl)cc(Cl)c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P07 compound treatment 191811.0 34600.0 0.78 139714.0 11500.0 0.32 151348.0 4999.01118304901 0.120937360691468 0.7042 0.8273 3626065 CBKinase1_003185 Cc1cccc(NC(=O)CSc2nnc(c3ccccc3)n2C4CCCCC4)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P08 compound treatment 169232.0 12000.0 0.29 119415.0 -8840.0 -0.27 125849.0 -20499.988816951 -0.540516486956559 -0.299 -0.4479 3626066 CBKinase1_003186 Cc1cccc(NC(=O)CSc2nnc(c3cccc(Br)c3)n2c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P09 compound treatment 202062.0 44800.0 0.98 145658.0 17400.0 0.47 124935.0 -21413.988816951 -0.566447784543932 0.5147 0.4184 1120539 CBKinase1_003187 Clc1ccccc1NC(=O)NCc2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P10 compound treatment 192867.0 35600.0 0.8 144934.0 16700.0 0.46 154469.0 8120.01118304901 0.194486089202798 0.8381 0.8895 3626067 CBKinase1_003188 [O-][N+](=O)c1cccc(COc2ccc(cc2)c3cnc4ccccc4n3)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P11 mock treatment 181297.0 24000.0 0.56 150827.0 22600.0 0.6 154212.0 7863.01118304901 0.188484996299246 0.7802 0.9242 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P12 mock treatment 171034.0 13800.0 0.33 152308.0 24100.0 0.64 167000.0 20651.011183049 0.475650429662229 0.8348 0.967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P13 compound treatment 154310.0 -2950.0 -0.07 135798.0 7540.0 0.21 107931.0 -38417.988816951 -1.08174171590812 -0.5445 -0.4928 3626068 CBKinase1_003189 CS(=O)(=O)N(CC(=O)NC1CCCC1)c2ccc3OCCOc3c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P14 compound treatment 155145.0 -2120.0 -0.05 134166.0 5910.0 0.17 138904.0 -7444.98881695099 -0.187648987741049 -0.0421 -0.1638 3626069 CBKinase1_003190 CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P15 compound treatment 152468.0 -4790.0 -0.12 133034.0 4780.0 0.14 124415.0 -21933.988816951 -0.581276315321259 -0.327 -0.5368 3626070 CBKinase1_003191 CCn1nc(C)c(NC(=O)CSc2nnc(c3ccco3)n2C)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P16 compound treatment 166135.0 8870.0 0.22 142884.0 14600.0 0.4 139843.0 -6505.98881695099 -0.163464683967482 0.2625 0.5412 3626071 CBKinase1_003192 Cn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P17 compound treatment 173222.0 16000.0 0.38 133702.0 5440.0 0.15 147739.0 1390.01118304901 0.0340234050582414 0.3283 0.7978 3626072 CBKinase1_003193 COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2C4CCCCC4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P18 compound treatment 183900.0 26600.0 0.61 130937.0 2680.0 0.08 144942.0 -1406.98881695099 -0.0347563661047408 0.3793 0.6113 3626073 CBKinase1_003194 CN(CC(=O)Nc1cccc(c1)[N+](=O)[O-])S(=O)(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P19 compound treatment 187414.0 30200.0 0.69 137526.0 9270.0 0.26 149289.0 2940.01118304901 0.0716007329892827 0.5892 0.7964 3626074 CBKinase1_003195 Cc1nnc(SCC(=O)NC2CC2)n1c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P20 compound treatment 171376.0 14100.0 0.34 120781.0 -7480.0 -0.22 133790.0 -12558.988816951 -0.322099696377303 -0.12 -0.2319 3626075 CBKinase1_003196 Clc1ccc(NC(=O)c2ccco2)c(c1)C(=O)NCc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P21 compound treatment 195890.0 38600.0 0.86 139371.0 11100.0 0.31 146683.0 334.011183049006 0.00820389471202176 0.6814 0.7437 3626076 CBKinase1_003197 CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P22 compound treatment 188031.0 30800.0 0.7 143846.0 15600.0 0.43 154166.0 7817.01118304901 0.18740983321526 0.7603 0.9019 3626077 CBKinase1_003198 [O-][N+](=O)c1cccc(NC(=O)COc2ccc3cc(Br)ccc3c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P23 compound treatment 189738.0 32500.0 0.74 148637.0 20400.0 0.55 143049.0 -3299.98881695099 -0.0820304992915695 0.6957 0.7535 3626078 CBKinase1_003199 Cc1ccc(o1)C(=O)CC2(O)C(=O)Nc3c2cc(C)cc3Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2333 P24 compound treatment 170741.0 13500.0 0.32 163376.0 35100.0 0.9 166174.0 19825.011183049 0.457781060704388 0.9712 0.9151 3626079 CBKinase1_003200 CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc3cccc(C)c3C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A01 compound treatment 113158.0 -44100.0 -1.27 106843.0 -21400.0 -0.68 117545.0 -28803.988816951 -0.78248743093162 -1.5766 -0.9616 3623416 BCB05_000001 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A02 compound treatment 116154.0 -41100.0 -1.17 114009.0 -14200.0 -0.44 118972.0 -27376.988816951 -0.739863126201292 -1.3569 -0.933 3623418 BCB05_000002 COc1ccc(cc1)c2nc3c(=O)[nH]c4ccccc4c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A03 compound treatment 144597.0 -12700.0 -0.33 130010.0 1750.0 0.05 137556.0 -8792.98881695099 -0.222636265525268 -0.2891 -0.7225 3623419 BCB05_000003 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A04 compound treatment 118687.0 -38600.0 -1.09 107342.0 -20900.0 -0.66 124186.0 -22162.988816951 -0.587824045170551 -1.3498 -0.9616 3623421 BCB05_000004 COc1ccc(cc1)c2nc3c(=O)n(Cc4ccccc4)c5ccccc5c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A05 compound treatment 120625.0 -36600.0 -1.03 99821.0 -28400.0 -0.92 122870.0 -23478.988816951 -0.625660777236523 -1.4892 -0.9808 3623422 BCB05_000005 CCCCCCC(=C)/C=C/C(O)CCCCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A06 compound treatment 141311.0 -15900.0 -0.42 111404.0 -16900.0 -0.52 146588.0 239.011183049006 0.00587235731874183 -0.5396 -0.8065 3623424 BCB05_000006 COc1ccc(cc1)c2nc3c(=O)n(C)c4ccccc4c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A07 compound treatment 157087.0 -174.0 0.0 131612.0 3350.0 0.1 160477.0 14128.011183049 0.332031853892944 0.2447 0.7079 3623425 BCB05_000007 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A08 compound treatment 138137.0 -19100.0 -0.51 127905.0 -353.0 -0.01 137927.0 -8421.98881695099 -0.212975133673825 -0.4214 -0.7666 3623427 BCB05_000008 CCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A09 compound treatment 171592.0 14300.0 0.34 135901.0 7640.0 0.22 158234.0 11885.011183049 0.281288752590338 0.4847 0.9833 3623428 BCB05_000009 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A10 compound treatment 133947.0 -23300.0 -0.63 121549.0 -6710.0 -0.2 122406.0 -23942.988816951 -0.639086816696344 -0.8458 -0.9226 3623430 BCB05_000010 CCCCCCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A11 compound treatment 166509.0 9250.0 0.22 148871.0 20600.0 0.56 161764.0 15415.011183049 0.360828314510427 0.6586 0.9417 3623431 BCB05_000011 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A12 compound treatment 176534.0 19300.0 0.45 153525.0 25300.0 0.67 168832.0 22483.011183049 0.5149639468251 0.9464 0.9864 3623433 BCB05_000012 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCc6ccccc6C(=O)N45)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A13 mock treatment 119953.0 -37300.0 -1.05 104471.0 -23800.0 -0.76 119373.0 -26975.988816951 -0.727965123687315 -1.4647 -0.9855 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A14 mock treatment 121505.0 -35800.0 -1.0 108461.0 -19800.0 -0.62 119752.0 -26596.988816951 -0.716751797690679 -1.3505 -0.9791 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A15 compound treatment 145724.0 -11500.0 -0.3 132388.0 4130.0 0.12 148296.0 1947.01118304901 0.0475706629802635 -0.0766 -0.2362 3623435 BCB05_000013 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A16 compound treatment 139495.0 -17800.0 -0.47 115185.0 -13100.0 -0.4 142907.0 -3441.98881695099 -0.085600649812158 -0.5503 -0.8857 3623436 BCB05_000014 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5Sc6ccc(cc6C(=O)N45)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A17 compound treatment 131987.0 -25300.0 -0.68 117080.0 -11200.0 -0.34 134779.0 -11569.988816951 -0.295730852893925 -0.7607 -0.9301 3623438 BCB05_000015 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A18 compound treatment 147119.0 -10100.0 -0.26 120840.0 -7420.0 -0.22 152335.0 5986.01118304901 0.144356019855059 -0.1952 -0.5255 3623440 BCB05_000016 C[C@@]1(Oc2ccccc2[C@@H]3[C@H]1CO)N(CC=C)C(=S)N3C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A19 compound treatment 157437.0 176.0 0.0 131072.0 2810.0 0.08 154227.0 7878.01118304901 0.188835524792325 0.1582 0.7702 3623442 BCB05_000017 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A20 compound treatment 156185.0 -1080.0 -0.03 133313.0 5060.0 0.14 141879.0 -4469.98881695099 -0.111547342414518 0.0032 0.0174 3623443 BCB05_000018 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A21 compound treatment 164757.0 7500.0 0.18 143151.0 14900.0 0.41 154025.0 7676.01118304901 0.184112259052245 0.4483 0.9247 3623445 BCB05_000019 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A22 compound treatment 153161.0 -4100.0 -0.1 134652.0 6390.0 0.18 151611.0 5262.01118304901 0.127192126135935 0.1183 0.4839 3623447 BCB05_000020 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A23 compound treatment 161775.0 4510.0 0.11 142674.0 14400.0 0.4 157082.0 10733.011183049 0.254948213506806 0.4406 0.9088 3623449 BCB05_000021 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 A24 compound treatment 126673.0 -30600.0 -0.84 115572.0 -12700.0 -0.39 132553.0 -13795.988816951 -0.355334347766886 -0.9144 -0.9216 3623450 BCB05_000022 COc1ccc(COC[C@]2(NC(=S)N([C@H]3[C@H]2CO[Si](C)(C)C(C)(C)C)C(=O)c4ccccc4)Oc5ccccc35)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B01 compound treatment 152113.0 -5150.0 -0.13 1217042.0 1090000.0 6.53 139392.0 -6956.98881695099 -0.175061279371382 3.5963 0.5501 3623452 BCB05_000023 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCN(CC3)C(=O)OCC)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B02 compound treatment 136859.0 -20400.0 -0.54 116612.0 -11600.0 -0.35 125070.0 -21278.988816951 -0.562607048166425 -0.8423 -0.9817 3623454 BCB05_000024 CCN(CC)/[N+](=N/O[C@H]1C[C@@H](O)[C@H](O)C(CO)O1)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B03 compound treatment 158552.0 1290.0 0.03 118009.0 -10200.0 -0.31 134948.0 -11400.988816951 -0.291242823225115 -0.3282 -0.7703 3623456 BCB05_000025 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B04 compound treatment 149682.0 -7580.0 -0.19 111382.0 -16900.0 -0.52 133829.0 -12519.988816951 -0.321056476776178 -0.599 -0.931 3623458 BCB05_000026 CCN(CC)/[N+](=N/O[C@H]1OC(CO)[C@@H](O)[C@H](O)[C@@H]1O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B05 compound treatment 169674.0 12400.0 0.3 128429.0 171.0 0.0 133819.0 -12529.988816951 -0.321323942303572 -0.0104 -0.0237 3623460 BCB05_000027 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccnc(Cl)n2)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B06 compound treatment 156961.0 -300.0 -0.01 150618.0 22400.0 0.6 175313.0 28964.011183049 0.650609133227565 0.7172 0.8109 3623462 BCB05_000028 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B07 compound treatment 140755.0 -16500.0 -0.43 109617.0 -18600.0 -0.58 134239.0 -12109.988816951 -0.310106205906704 -0.7653 -0.9698 3623464 BCB05_000029 CCN(CC)/[N+](=N/Oc1ccc(cc1C(F)(F)F)[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B08 compound treatment 168037.0 10800.0 0.26 100314.0 -27900.0 -0.91 142237.0 -4111.98881695099 -0.102491270472417 -0.4322 -0.4556 3623466 BCB05_000030 COCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B09 compound treatment 163327.0 6070.0 0.15 125117.0 -3140.0 -0.09 152510.0 6161.01118304901 0.148492788280431 0.1182 0.5154 3623468 BCB05_000031 CCN(CC)/[N+](=N/Oc1ccc(cc1)[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B10 compound treatment 177531.0 20300.0 0.48 149270.0 21000.0 0.57 155163.0 8814.01118304901 0.210642408985274 0.7231 0.9406 3623470 BCB05_000032 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B11 compound treatment 154489.0 -2770.0 -0.07 131900.0 3640.0 0.1 141542.0 -4806.98881695099 -0.120091972739307 -0.0494 -0.2843 3623472 BCB05_000033 CCN(CC)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B12 compound treatment 149769.0 -7490.0 -0.19 123170.0 -5090.0 -0.15 138602.0 -7746.98881695099 -0.195459697543406 -0.3102 -0.9937 3623474 BCB05_000034 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B13 mock treatment 145902.0 -11400.0 -0.29 107214.0 -21000.0 -0.66 125795.0 -20553.988816951 -0.542043855306648 -0.8653 -0.9557 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B14 mock treatment 143926.0 -13300.0 -0.35 111959.0 -16300.0 -0.5 125177.0 -21171.988816951 -0.559565530698762 -0.8142 -0.9821 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B15 compound treatment 157444.0 183.0 0.0 122390.0 -5870.0 -0.17 138170.0 -8178.98881695099 -0.206660364345485 -0.2172 -0.8037 3623476 BCB05_000035 CN(C)/[N+](=N/Oc1cc(N(C)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B16 compound treatment 144992.0 -12300.0 -0.32 93007.0 -35300.0 -1.18 124915.0 -21433.988816951 -0.56701709670278 -1.1921 -0.885 3623478 BCB05_000036 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)ON2C(=O)CCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B17 compound treatment 167939.0 10700.0 0.26 128579.0 321.0 0.01 129376.0 -16972.988816951 -0.442008227082071 -0.1009 -0.1971 3623480 BCB05_000037 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B18 compound treatment 147797.0 -9460.0 -0.24 122784.0 -5470.0 -0.16 150182.0 3833.01118304901 0.093078995577004 -0.1803 -0.5877 3623482 BCB05_000038 CC(=O)OCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC(=O)c2ccccc2OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B19 compound treatment 150536.0 -6720.0 -0.17 113964.0 -14300.0 -0.44 143376.0 -2972.98881695099 -0.0738218845651522 -0.3946 -0.8283 3623480 BCB05_000039 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B20 compound treatment 159187.0 1930.0 0.05 86045.0 -42200.0 -1.46 141592.0 -4756.98881695099 -0.118823008793479 -0.8823 -0.6032 3623484 BCB05_000040 [O-]/[N+](=N\OC=C)/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B21 compound treatment 165998.0 8740.0 0.21 123200.0 -5060.0 -0.15 145030.0 -1318.98881695099 -0.0325730835000413 0.0174 0.0663 3623486 BCB05_000041 CCN(CC)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(CC)CC)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B22 compound treatment 159443.0 2180.0 0.05 139249.0 11000.0 0.31 151575.0 5226.01118304901 0.126336585921332 0.2811 0.837 3623488 BCB05_000042 [O-][N+](=O)c1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B23 compound treatment 162184.0 4920.0 0.12 130088.0 1830.0 0.05 143260.0 -3088.98881695099 -0.0767317706051256 0.056 0.3669 3623490 BCB05_000043 CCN(CC)/[N+](=N/Oc1ccccc1[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 B24 compound treatment 155787.0 -1470.0 -0.04 128643.0 385.0 0.01 138577.0 -7771.98881695099 -0.196106993400923 -0.1281 -0.6409 1073729 BCB05_000044 O=C1Cc2cc3OCOc3cc2C=C4CCCN41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C01 compound treatment 157046.0 -215.0 -0.01 129124.0 866.0 0.03 151708.0 5359.01118304901 0.129496345599817 0.0861 0.6525 3623428 BCB05_000045 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C02 compound treatment 149532.0 -7730.0 -0.2 123526.0 -4730.0 -0.14 122184.0 -24164.988816951 -0.645526353012222 -0.5674 -0.8231 3623492 BCB05_000046 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N(C)C(=S)N4C(=O)c5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C03 compound treatment 164373.0 7110.0 0.17 125723.0 -2530.0 -0.07 138997.0 -7351.98881695099 -0.18524690625522 -0.0496 -0.1874 3623494 BCB05_000047 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C04 compound treatment 158666.0 1410.0 0.03 118765.0 -9490.0 -0.29 141210.0 -5138.98881695099 -0.128528653231998 -0.219 -0.6948 3623495 BCB05_000048 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N(C)C(=O)N4C(=O)CC(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C05 compound treatment 176363.0 19100.0 0.45 124892.0 -3370.0 -0.1 144152.0 -2196.98881695099 -0.0544131795152383 0.1714 0.3693 3623497 BCB05_000049 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C06 compound treatment 290820.0 134000.0 2.38 130692.0 2430.0 0.07 163732.0 17383.011183049 0.404419964002798 1.6456 0.6825 3623499 BCB05_000050 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C(SCC=C)N4C(=O)c5ccccc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C07 compound treatment 182088.0 24800.0 0.58 137490.0 9230.0 0.26 164038.0 17689.011183049 0.411150458326741 0.7194 0.9548 3623501 BCB05_000051 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C08 compound treatment 180583.0 23300.0 0.54 144013.0 15800.0 0.43 171613.0 25264.011183049 0.573815538160834 0.8942 0.9931 3623502 BCB05_000052 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCc6ccccc6C(=O)N45)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C09 compound treatment 183767.0 26500.0 0.61 136836.0 8580.0 0.24 146867.0 518.011183049006 0.0127155898232947 0.4999 0.7599 3623504 BCB05_000053 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(C)ccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C10 compound treatment 164285.0 7020.0 0.17 136599.0 8340.0 0.23 151632.0 5283.01118304901 0.127691099742681 0.3083 0.9708 3623506 BCB05_000054 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6Sc7ccc(cc7C(=O)N46)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C11 mock treatment 147539.0 -9720.0 -0.25 124590.0 -3670.0 -0.11 141911.0 -4437.98881695099 -0.110736981225285 -0.2705 -0.9206 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C12 mock treatment 164318.0 7060.0 0.17 141279.0 13000.0 0.36 166603.0 20254.011183049 0.467073128887316 0.5772 0.9392 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C13 compound treatment 135624.0 -21600.0 -0.58 112843.0 -15400.0 -0.47 131291.0 -15057.988816951 -0.389534802034663 -0.8328 -0.9874 3623508 BCB05_000055 CCCCCCC1=C[C@H](C(O)CCCCC)[C@H]2[C@@H](C1)C(=O)NC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C14 compound treatment 147483.0 -9780.0 -0.25 125979.0 -2280.0 -0.07 135066.0 -11282.988816951 -0.288112247631765 -0.35 -0.9017 3623510 BCB05_000056 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCc7ccccc7C(=O)N46)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C15 mock treatment 156705.0 -556.0 -0.01 201140.0 72900.0 1.67 140098.0 -6250.98881695099 -0.15692339425233 0.863 0.5158 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C16 mock treatment 161908.0 4650.0 0.11 120937.0 -7320.0 -0.22 141520.0 -4828.98881695099 -0.120650451118852 -0.1298 -0.4729 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C17 compound treatment 151569.0 -5690.0 -0.14 110026.0 -18200.0 -0.57 134622.0 -11726.988816951 -0.299904865484453 -0.5845 -0.8878 3623070 BCB05_000057 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C18 compound treatment 177715.0 20500.0 0.48 132015.0 3760.0 0.11 158350.0 12001.011183049 0.283930533187819 0.5033 0.8858 3623512 BCB05_000058 OC[C@@H]1[C@@H]2N3C(=O)c4cc(ccc4SC3=N[C@@]1(CO)Oc5ccccc25)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C19 compound treatment 169721.0 12500.0 0.3 123869.0 -4390.0 -0.13 150692.0 4343.01118304901 0.105289846964827 0.1589 0.4635 3623514 BCB05_000059 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C20 compound treatment 181766.0 24500.0 0.57 145232.0 17000.0 0.46 164424.0 18075.011183049 0.419622489811285 0.8382 0.9917 3623516 BCB05_000060 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5Sc6ccc(cc6C(=O)N35)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C21 compound treatment 182566.0 25300.0 0.59 138186.0 9930.0 0.28 162596.0 16247.011183049 0.379322089093969 0.7178 0.9553 3623518 BCB05_000061 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C22 compound treatment 135664.0 -21600.0 -0.58 134648.0 6390.0 0.18 137634.0 -8714.98881695099 -0.220603067355528 -0.3558 -0.5528 3623519 BCB05_000062 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCc6ccccc6C(=O)N35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C23 compound treatment 162802.0 5540.0 0.14 134365.0 6110.0 0.17 153313.0 6964.01118304901 0.1674152683567 0.2752 0.9947 3623521 BCB05_000063 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 C24 compound treatment 172516.0 15300.0 0.36 141574.0 13300.0 0.37 172672.0 26323.011183049 0.595968649727995 0.7666 0.9713 3623523 BCB05_000064 OC[C@@H]1[C@@H]2N3C(=N[C@@]1(CO)Oc4ccccc24)SCc5ccccc5C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D01 compound treatment 134719.0 -22500.0 -0.6 102792.0 -25500.0 -0.82 132671.0 -13677.988816951 -0.352151772037988 -1.0239 -0.952 3623525 BCB05_000065 CCN(CC)/[N+](=N/Oc1ccnc(SC)n1)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D02 compound treatment 117172.0 -40100.0 -1.14 111662.0 -16600.0 -0.51 109800.0 -36548.988816951 -1.02185749039873 -1.5449 -0.9566 3623527 BCB05_000066 CC(C)[Si](OCCOc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23)(C(C)C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D03 compound treatment 171565.0 14300.0 0.34 134715.0 6460.0 0.18 150732.0 4383.01118304901 0.10624586052037 0.3644 0.9063 3623528 BCB05_000067 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D04 compound treatment 161313.0 4050.0 0.1 116566.0 -11700.0 -0.35 124953.0 -21395.988816951 -0.565935472952765 -0.474 -0.7018 3623530 BCB05_000068 COc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D05 compound treatment 191946.0 34700.0 0.78 150311.0 22100.0 0.59 157930.0 11581.011183049 0.274356319696637 0.9517 0.9343 3623531 BCB05_000069 CN(C)/[N+](=N/Oc1cc(Nc2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D06 mock treatment 145434.0 -11800.0 -0.31 113270.0 -15000.0 -0.46 110364.0 -35984.988816951 -1.00395300346226 -1.0225 -0.8919 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D07 compound treatment 174229.0 17000.0 0.4 125256.0 -3000.0 -0.09 168190.0 21841.011183049 0.501236820731728 0.4709 0.7257 3623533 BCB05_000070 COC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D08 mock treatment 182599.0 25300.0 0.59 133470.0 5210.0 0.15 137865.0 -8483.98881695099 -0.214587973178339 0.3006 0.468 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D09 compound treatment 181790.0 24500.0 0.57 131090.0 2830.0 0.08 145073.0 -1275.98881695099 -0.0315067127794409 0.3575 0.6206 3623535 BCB05_000071 CCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D10 mock treatment 171157.0 13900.0 0.33 138948.0 10700.0 0.3 156727.0 10378.011183049 0.246792487235283 0.5067 0.9928 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D11 mock treatment 157692.0 431.0 0.01 140611.0 12400.0 0.34 155735.0 9386.01118304901 0.2239051127878 0.3334 0.814 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D12 mock treatment 162073.0 4810.0 0.12 142796.0 14500.0 0.4 159302.0 12953.011183049 0.305538849343557 0.4758 0.9198 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D13 compound treatment 143069.0 -14200.0 -0.37 125179.0 -3080.0 -0.09 130906.0 -15442.988816951 -0.400028135286649 -0.4968 -0.8994 3623537 BCB05_000072 CCOC(=O)N1CCCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D14 mock treatment 136111.0 -21100.0 -0.56 107721.0 -20500.0 -0.65 130092.0 -16256.988816951 -0.422306838353599 -0.9424 -0.9859 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D15 mock treatment 158111.0 850.0 0.02 140588.0 12300.0 0.34 151773.0 5424.01118304901 0.131039605840492 0.2854 0.7777 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D16 mock treatment 150937.0 -6320.0 -0.16 120160.0 -8100.0 -0.24 121915.0 -24433.988816951 -0.653343028504701 -0.61 -0.853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D17 compound treatment 192166.0 34900.0 0.79 153633.0 25400.0 0.67 153994.0 7645.01118304901 0.183386862705297 0.9488 0.9022 3623539 BCB05_000073 CN(C)/[N+](=N/Oc1cc(Nc2ccc(cc2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D18 mock treatment 148331.0 -8930.0 -0.23 116000.0 -12300.0 -0.37 127593.0 -18755.988816951 -0.491500901130222 -0.6313 -0.9593 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D19 compound treatment 170912.0 13700.0 0.33 123664.0 -4590.0 -0.14 135281.0 -11067.988816951 -0.282414728773698 -0.0526 -0.1162 3623541 BCB05_000074 CN(C)/[N+](=N/Oc1cc(N(C)c2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D20 mock treatment 178723.0 21500.0 0.5 126924.0 -1330.0 -0.04 150536.0 4187.01118304901 0.101559033833419 0.3263 0.6346 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D21 compound treatment 201539.0 44300.0 0.97 132877.0 4620.0 0.13 150060.0 3711.01118304901 0.0901519958780136 0.6902 0.6996 3623543 BCB05_000075 CN(C)/[N+](=N/Oc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D22 mock treatment 170980.0 13700.0 0.33 140018.0 11800.0 0.33 161664.0 15315.011183049 0.358599074090487 0.5855 0.9991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D23 compound treatment 171914.0 14700.0 0.35 146660.0 18400.0 0.5 164503.0 18154.011183049 0.421353924124211 0.7338 0.9897 3623545 BCB05_000076 CN(C)/[N+](=N/Oc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 D24 mock treatment 167998.0 10700.0 0.26 143756.0 15500.0 0.43 151976.0 5627.01118304901 0.135855175635164 0.4737 0.9175 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E01 mock treatment 121545.0 -35700.0 -1.0 109779.0 -18500.0 -0.58 135608.0 -10740.988816951 -0.273765243174523 -1.0684 -0.9004 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E02 mock treatment 127465.0 -29800.0 -0.82 115357.0 -12900.0 -0.39 126421.0 -19927.988816951 -0.524373564993437 -1.0021 -0.956 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E03 compound treatment 149922.0 -7340.0 -0.19 137598.0 9340.0 0.26 143042.0 -3306.98881695099 -0.0822064137368475 -0.0043 -0.013 3623547 BCB05_000077 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E04 compound treatment 141701.0 -15600.0 -0.41 129670.0 1410.0 0.04 151687.0 5338.01118304901 0.128997615911074 -0.1373 -0.3197 3623549 BCB05_000078 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E05 compound treatment 155672.0 -1590.0 -0.04 130815.0 2560.0 0.07 147304.0 955.011183049006 0.0234091146005236 0.033 0.3798 3623551 BCB05_000079 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(Oc4ccccc4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E06 compound treatment 141584.0 -15700.0 -0.41 122852.0 -5410.0 -0.16 145876.0 -472.988816950994 -0.0116482244030912 -0.3363 -0.7626 3623553 BCB05_000080 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E07 compound treatment 136076.0 -21200.0 -0.57 123813.0 -4440.0 -0.13 151177.0 4828.01118304901 0.116864886902837 -0.3345 -0.5653 3623555 BCB05_000081 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Oc4ccccc4)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E08 compound treatment 142531.0 -14700.0 -0.38 126573.0 -1680.0 -0.05 139120.0 -7228.98881695099 -0.182072272308787 -0.3557 -0.8301 3623557 BCB05_000082 OCC1O[C@H](O/N=[N+](\[O-])/N2CCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E09 mock treatment 154439.0 -2820.0 -0.07 126902.0 -1360.0 -0.04 148473.0 2124.01118304901 0.0518653420017794 -0.0339 -0.3514 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E10 mock treatment 141742.0 -15500.0 -0.41 136727.0 8470.0 0.24 139595.0 -6753.98881695099 -0.169837171471425 -0.1951 -0.3896 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E11 compound treatment 156316.0 -945.0 -0.02 154864.0 26600.0 0.7 154540.0 8191.01118304901 0.196142247336973 0.5052 0.6923 3623558 BCB05_000083 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E12 compound treatment 157564.0 303.0 0.01 149650.0 21400.0 0.58 150535.0 4186.01118304901 0.101535106237237 0.395 0.6764 3623560 BCB05_000084 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)C(CO)O[C@H]1O/N=[N+](\[O-])/N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E13 compound treatment 134771.0 -22500.0 -0.6 101112.0 -27100.0 -0.88 120813.0 -25535.988816951 -0.685524214153101 -1.2502 -0.9875 3623562 BCB05_000085 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E14 compound treatment 134468.0 -22800.0 -0.61 123086.0 -5170.0 -0.15 125721.0 -20627.988816951 -0.544137866927207 -0.7554 -0.9074 3623563 BCB05_000086 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E15 compound treatment 157140.0 -121.0 0.0 164921.0 36700.0 0.94 141514.0 -4834.98881695099 -0.120802777645981 0.4691 0.4969 3623565 BCB05_000087 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E16 compound treatment 136092.0 -21200.0 -0.56 116644.0 -11600.0 -0.35 134667.0 -11681.988816951 -0.298708033148906 -0.7019 -0.9621 3623567 BCB05_000088 CN(C)/[N+](=N/OCOC(=O)c1ccccc1OC(=O)C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E17 mock treatment 138349.0 -18900.0 -0.5 114791.0 -13500.0 -0.41 131760.0 -14588.988816951 -0.376789867175604 -0.7443 -0.9927 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E18 mock treatment 139425.0 -17800.0 -0.47 125087.0 -3170.0 -0.09 144454.0 -1894.98881695099 -0.0468866911521411 -0.3525 -0.7314 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E19 compound treatment 140670.0 -16600.0 -0.44 118659.0 -9600.0 -0.29 139704.0 -6644.98881695099 -0.167035051435608 -0.515 -0.9379 3623569 BCB05_000089 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E20 compound treatment 152350.0 -4910.0 -0.12 130029.0 1770.0 0.05 143521.0 -2827.98881695099 -0.0701876737462288 -0.0828 -0.5462 3623570 BCB05_000090 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCC[C@H]2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E21 compound treatment 160354.0 3090.0 0.08 131971.0 3710.0 0.11 147974.0 1625.01118304901 0.0397450347899349 0.1285 0.9388 3623572 BCB05_000091 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)c(F)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E22 compound treatment 145368.0 -11900.0 -0.31 117060.0 -11200.0 -0.34 140520.0 -5828.98881695099 -0.14612277038253 -0.458 -0.9524 3623574 BCB05_000092 CCN(CC)/[N+](=N/O[C@H]1CCCCO1)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E23 compound treatment 181651.0 24400.0 0.57 233891.0 106000.0 2.21 172203.0 25854.011183049 0.586175022999899 1.9388 0.8245 3623576 BCB05_000093 C[C@@H](O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)[C@@H]3[C@H]1C(=O)N(C3=O)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 E24 compound treatment 158663.0 1400.0 0.03 132417.0 4160.0 0.12 153749.0 7400.01118304901 0.177648840070642 0.1913 0.8833 3623578 BCB05_000094 CCN(CC)/[N+](=N/OCOC(=O)C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F01 mock treatment 153111.0 -4150.0 -0.1 230873.0 103000.0 2.16 124600.0 -21748.988816951 -0.575994476609219 0.8538 0.3816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F02 mock treatment 142058.0 -15200.0 -0.4 110746.0 -17500.0 -0.54 136856.0 -9492.98881695099 -0.240931157758259 -0.6828 -0.9541 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F03 compound treatment 173109.0 15800.0 0.38 124226.0 -4030.0 -0.12 156779.0 10430.011183049 0.247988272065302 0.2923 0.6263 3623579 BCB05_000095 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F04 mock treatment 154144.0 -3120.0 -0.08 93533.0 -34700.0 -1.16 125816.0 -20532.988816951 -0.541449809151399 -1.0273 -0.8013 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F05 compound treatment 188758.0 31500.0 0.72 138311.0 10100.0 0.28 147803.0 1454.01118304901 0.0355825053943267 0.5969 0.7742 3623581 BCB05_000096 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F06 mock treatment 149861.0 -7400.0 -0.19 119980.0 -8280.0 -0.25 140432.0 -5916.98881695099 -0.148372510710188 -0.3378 -0.9787 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F07 compound treatment 156134.0 -1130.0 -0.03 118527.0 -9730.0 -0.29 140328.0 -6020.98881695099 -0.151033007042462 -0.2727 -0.824 3623583 BCB05_000097 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)[N+](=O)[O-])c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F08 mock treatment 163570.0 6310.0 0.15 104304.0 -24000.0 -0.76 144070.0 -2278.98881695099 -0.0564593910694035 -0.3846 -0.4921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F09 mock treatment 166174.0 8910.0 0.22 120316.0 -7940.0 -0.24 145858.0 -490.988816950994 -0.0120922227855591 -0.0192 -0.0596 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F10 mock treatment 163655.0 6390.0 0.16 130977.0 2720.0 0.08 159043.0 12694.011183049 0.29967288180583 0.3084 0.889 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F11 compound treatment 167648.0 10400.0 0.25 134490.0 6230.0 0.18 152659.0 6310.01118304901 0.152011293105918 0.3348 0.9771 3623585 BCB05_000098 CN(C)/[N+](=N/Oc1cc(OC(=O)c2cccnc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F12 mock treatment 154465.0 -2800.0 -0.07 128344.0 86.3 0.0 141231.0 -5117.98881695099 -0.127994452984844 -0.1131 -0.774 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F13 compound treatment 140106.0 -17200.0 -0.45 122492.0 -5770.0 -0.17 141230.0 -5118.98881695099 -0.128019889391048 -0.4334 -0.8675 3623587 BCB05_000099 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F14 mock treatment 147662.0 -9600.0 -0.25 107941.0 -20300.0 -0.64 133274.0 -13074.988816951 -0.335928690786652 -0.7049 -0.9246 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F15 compound treatment 168724.0 11500.0 0.28 125747.0 -2510.0 -0.07 159489.0 13140.011183049 0.309768213457015 0.2959 0.7019 3623589 BCB05_000100 CN(C)/[N+](=N/Oc1cc(Oc2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F16 mock treatment 151971.0 -5290.0 -0.13 92879.0 -35400.0 -1.18 121887.0 -24461.988816951 -0.654157531611277 -1.1391 -0.8376 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F17 mock treatment 160551.0 3290.0 0.08 113421.0 -14800.0 -0.46 138088.0 -8260.98881695099 -0.208790113499229 -0.3369 -0.6631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F18 mock treatment 145065.0 -12200.0 -0.32 121321.0 -6940.0 -0.21 151324.0 4975.01118304901 0.120366056039063 -0.2323 -0.5861 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F19 compound treatment 147907.0 -9350.0 -0.24 126960.0 -1300.0 -0.04 154005.0 7656.01118304901 0.183644277830029 -0.0545 -0.1788 3623591 BCB05_000101 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2OC(=O)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F20 mock treatment 164085.0 6820.0 0.17 118992.0 -9270.0 -0.28 150838.0 4489.01118304901 0.108778103009969 -0.0018 -0.0052 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F21 compound treatment 169602.0 12300.0 0.3 124631.0 -3630.0 -0.11 143043.0 -3305.98881695099 -0.082181282601153 0.0622 0.191 3623593 BCB05_000102 CC(C)Cc1ccc(cc1)C(C)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F22 mock treatment 168454.0 11200.0 0.27 126300.0 -1960.0 -0.06 148310.0 1961.01118304901 0.0479105354019806 0.1505 0.5372 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F23 compound treatment 213736.0 56500.0 1.2 152162.0 23900.0 0.64 202290.0 55941.011183049 1.16348988122734 1.7339 0.9684 3623595 BCB05_000103 CN(C)/[N+](=N/Oc1cc(OS(=O)(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 F24 mock treatment 172298.0 15000.0 0.36 148204.0 19900.0 0.54 144850.0 -1498.98881695099 -0.0370402438051239 0.4968 0.7662 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G01 compound treatment 142725.0 -14500.0 -0.38 127334.0 -924.0 -0.03 134907.0 -11441.988816951 -0.292331157867513 -0.4034 -0.8408 3623067 BCB05_000104 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G02 compound treatment 148591.0 -8670.0 -0.22 128244.0 -13.7 0.0 130692.0 -15656.988816951 -0.405872954840829 -0.3628 -0.7841 3623597 BCB05_000105 CC(=O)OCO/N=[N+](\[O-])/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G03 mock treatment 153356.0 -3900.0 -0.1 122495.0 -5760.0 -0.17 139404.0 -6944.98881695099 -0.174752266568055 -0.2565 -0.9731 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G04 mock treatment 164493.0 7230.0 0.18 121312.0 -6950.0 -0.21 140030.0 -6318.98881695099 -0.158666642741753 -0.1092 -0.3468 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G05 compound treatment 175389.0 18100.0 0.43 120579.0 -7680.0 -0.23 148129.0 1780.01118304901 0.0435140795656128 0.14 0.2869 3623599 BCB05_000106 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccccc4OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G06 compound treatment 177242.0 20000.0 0.47 130565.0 2310.0 0.07 154197.0 7848.01118304901 0.188134434285972 0.4182 0.8193 3623601 BCB05_000107 CO/N=[N+](\[O-])/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G07 compound treatment 170894.0 13600.0 0.33 130035.0 1780.0 0.05 150281.0 3932.01118304901 0.0954524867569652 0.2732 0.7942 3623603 BCB05_000108 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G08 compound treatment 169075.0 11800.0 0.28 133875.0 5620.0 0.16 143464.0 -2884.98881695099 -0.0716158777750971 0.2151 0.644 3623605 BCB05_000109 CCO/N=[N+](\[O-])/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G09 compound treatment 168520.0 11300.0 0.27 124508.0 -3750.0 -0.11 189586.0 43237.011183049 0.931722718099164 0.631 0.646 3623607 BCB05_000110 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G10 compound treatment 137131.0 -20100.0 -0.54 129979.0 1720.0 0.05 132266.0 -14082.988816951 -0.363085864978898 -0.4899 -0.7554 3623609 BCB05_000111 [O-]/[N+](=N\OCCBr)/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G11 compound treatment 161798.0 4540.0 0.11 133756.0 5500.0 0.16 159957.0 13608.011183049 0.320331275753492 0.3397 0.9094 3623607 BCB05_000112 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G12 compound treatment 165375.0 8110.0 0.2 129130.0 872.0 0.03 161870.0 15521.011183049 0.363189799099464 0.3383 0.8167 3623611 BCB05_000113 CO/N=[N+](\[O-])/NC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G13 compound treatment 150774.0 -6490.0 -0.17 137878.0 9620.0 0.27 151765.0 5416.01118304901 0.13084970093279 0.1359 0.3972 3623612 BCB05_000114 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G14 compound treatment 148253.0 -9010.0 -0.23 131892.0 3630.0 0.1 133687.0 -12661.988816951 -0.324856212222703 -0.2609 -0.6332 3623614 BCB05_000115 CO/N=[N+](\[O-])/N1CCCC(C1)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G15 compound treatment 179640.0 22400.0 0.52 130211.0 1950.0 0.06 155063.0 8714.01118304901 0.208318803599398 0.4545 0.8038 3623607 BCB05_000116 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G16 compound treatment 153703.0 -3560.0 -0.09 123407.0 -4850.0 -0.14 136616.0 -9732.98881695099 -0.247223748582104 -0.2773 -0.9258 3623616 BCB05_000117 NC(=O)C1CCCN(C1)/[N+](=N/OCCBr)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G17 compound treatment 179896.0 22600.0 0.53 126618.0 -1640.0 -0.05 139376.0 -6972.98881695099 -0.175473335280059 0.176 0.3151 3623607 BCB05_000118 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G18 compound treatment 171102.0 13800.0 0.33 129931.0 1670.0 0.05 151129.0 4780.01118304901 0.115720929512271 0.2859 0.8073 3623618 BCB05_000119 CO/N=[N+](\[O-])/N(C)CC(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G19 mock treatment 170663.0 13400.0 0.32 129871.0 1610.0 0.05 157179.0 10830.011183049 0.257173502471202 0.3608 0.8713 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G20 mock treatment 171163.0 13900.0 0.33 129238.0 980.0 0.03 140417.0 -5931.98881695099 -0.148756121621746 0.1226 0.3353 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G21 compound treatment 156148.0 -1110.0 -0.03 108852.0 -19400.0 -0.61 132945.0 -13403.988816951 -0.344771720914711 -0.5659 -0.8095 3623620 BCB05_000120 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(C)nc2c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G22 compound treatment 156928.0 -333.0 -0.01 128000.0 -258.0 -0.01 152009.0 5660.01118304901 0.13663740867974 0.0698 0.5089 3623622 BCB05_000121 CCN(CC)/[N+](=N/OC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G23 compound treatment 173390.0 16100.0 0.38 146348.0 18100.0 0.49 155210.0 8861.01118304901 0.211733993621308 0.6276 0.9529 3623607 BCB05_000122 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 G24 compound treatment 163123.0 5860.0 0.14 135430.0 7170.0 0.2 167747.0 21398.011183049 0.49173343596151 0.4839 0.8783 3623623 BCB05_000123 CCN(CC)/[N+](=N/OCCBr)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H01 compound treatment 146799.0 -10500.0 -0.27 128683.0 425.0 0.01 140881.0 -5467.98881695099 -0.136907594733928 -0.2276 -0.752 3623625 BCB05_000124 CN(C)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H02 mock treatment 143547.0 -13700.0 -0.36 101164.0 -27100.0 -0.88 140157.0 -6191.98881695099 -0.155411514611784 -0.8014 -0.8363 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H03 mock treatment 158759.0 1500.0 0.04 135996.0 7740.0 0.22 146284.0 -64.9888169509941 -0.00159832749638353 0.1466 0.662 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H04 mock treatment 146666.0 -10600.0 -0.27 112153.0 -16100.0 -0.5 119409.0 -26939.988816951 -0.726898674647653 -0.8646 -0.9375 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H05 compound treatment 191092.0 33800.0 0.77 143176.0 14900.0 0.41 152443.0 6094.01118304901 0.146909545627579 0.7634 0.867 3623627 BCB05_000125 OC[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H06 mock treatment 150947.0 -6310.0 -0.16 115717.0 -12500.0 -0.38 122887.0 -23461.988816951 -0.625169724835072 -0.6742 -0.8989 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H07 compound treatment 166695.0 9430.0 0.23 121193.0 -7060.0 -0.21 140326.0 -6022.98881695099 -0.151084188625356 -0.0768 -0.2221 3623629 BCB05_000126 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H08 mock treatment 176672.0 19400.0 0.46 123901.0 -4360.0 -0.13 150300.0 3951.01118304901 0.0959078315003176 0.2451 0.5059 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H09 compound treatment 237521.0 80300.0 1.61 153526.0 25300.0 0.67 198844.0 52495.011183049 1.10222362478139 1.9533 0.9465 3623631 BCB05_000127 OC(=O)[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3C(=O)O)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H10 mock treatment 174642.0 17400.0 0.41 142503.0 14200.0 0.39 162159.0 15810.011183049 0.369620303563415 0.6778 0.999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H11 compound treatment 161219.0 3960.0 0.1 138392.0 10100.0 0.28 146783.0 434.011183049006 0.0106565773886669 0.2261 0.7539 3623633 BCB05_000128 CN(C)/[N+](=N/Oc1cc(Oc2cccc3C(=O)C=CC(=O)c23)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H12 mock treatment 169096.0 11800.0 0.28 149148.0 20900.0 0.56 161736.0 15387.011183049 0.36020426668698 0.6972 0.9601 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H13 compound treatment 146594.0 -10700.0 -0.28 128729.0 471.0 0.01 136448.0 -9900.98881695099 -0.251634679835285 -0.2962 -0.794 3623635 BCB05_000129 [O-][N+](=O)c1cc(ccc1O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H14 mock treatment 148634.0 -8630.0 -0.22 90389.0 -37900.0 -1.28 137360.0 -8988.98881695099 -0.227750076343672 -0.9993 -0.7566 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H15 compound treatment 159986.0 2730.0 0.07 149515.0 21300.0 0.57 145968.0 -380.988816950994 -0.00937971924283671 0.3636 0.6315 3623637 BCB05_000130 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H16 mock treatment 139542.0 -17700.0 -0.47 109328.0 -18900.0 -0.59 119559.0 -26789.988816951 -0.722458146559181 -1.0284 -0.985 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H17 compound treatment 188444.0 31200.0 0.71 137938.0 9680.0 0.27 145553.0 -795.988816950994 -0.0196235215829617 0.5554 0.7301 3623639 BCB05_000131 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H18 mock treatment 155719.0 -1540.0 -0.04 120644.0 -7610.0 -0.23 126321.0 -20027.988816951 -0.527191035237363 -0.458 -0.7959 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H19 mock treatment 158935.0 1670.0 0.04 106554.0 -21700.0 -0.69 133820.0 -12528.988816951 -0.321297194922983 -0.5575 -0.735 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H20 mock treatment 181680.0 24400.0 0.57 129940.0 1680.0 0.05 150859.0 4510.01118304901 0.109279568141405 0.4184 0.7222 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H21 compound treatment 202402.0 45100.0 0.99 133841.0 5580.0 0.16 193740.0 47391.011183049 1.00931587922234 1.2461 0.8758 3623641 BCB05_000132 CN(C)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H22 mock treatment 187356.0 30100.0 0.69 141008.0 12800.0 0.35 159505.0 13156.011183049 0.310129854380855 0.7801 0.9364 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H23 compound treatment 171153.0 13900.0 0.33 153852.0 25600.0 0.68 147381.0 1032.01118304901 0.0252901636722848 0.5981 0.7914 3623643 BCB05_000133 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 H24 mock treatment 165805.0 8540.0 0.21 147378.0 19100.0 0.52 157251.0 10902.011183049 0.258824383133214 0.5684 0.924 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I01 compound treatment 126977.0 -30300.0 -0.83 107523.0 -20700.0 -0.65 118647.0 -27701.988816951 -0.749531728861343 -1.2903 -0.9952 3623607 BCB05_000134 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I02 compound treatment 137439.0 -19800.0 -0.53 119649.0 -8610.0 -0.26 122672.0 -23676.988816951 -0.631384513690965 -0.8175 -0.9488 3623645 BCB05_000135 CO/N=[N+](\[O-])/N1CCCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I03 compound treatment 150128.0 -7130.0 -0.18 327797.0 200000.0 3.35 141643.0 -4705.98881695099 -0.117529101927195 1.7591 0.5246 3623607 BCB05_000136 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I04 compound treatment 148016.0 -9240.0 -0.24 121530.0 -6730.0 -0.2 131050.0 -15298.988816951 -0.396100067844708 -0.4813 -0.9563 3623623 BCB05_000137 CCN(CC)/[N+](=N/OCCBr)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I05 mock treatment 153858.0 -3400.0 -0.09 121045.0 -7210.0 -0.22 137561.0 -8787.98881695099 -0.222505900057233 -0.3022 -0.9409 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I06 mock treatment 152350.0 -4910.0 -0.12 125328.0 -2930.0 -0.09 134870.0 -11478.988816951 -0.293313575907717 -0.2908 -0.8812 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I07 compound treatment 151106.0 -6150.0 -0.16 124702.0 -3560.0 -0.1 151528.0 5179.01118304901 0.125219332280375 -0.0784 -0.3469 3623647 BCB05_000138 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCC3C(=O)Nc4ccccc34)nc2c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I08 compound treatment 149243.0 -8020.0 -0.21 120705.0 -7550.0 -0.23 140721.0 -5627.98881695099 -0.140989133403085 -0.33 -0.9826 3623649 BCB05_000139 CCN(CC)/[N+](=N/OCc1ccccc1)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I09 compound treatment 165377.0 8120.0 0.2 133838.0 5580.0 0.16 151390.0 5041.01118304901 0.121936931358032 0.2761 0.9817 3623651 BCB05_000140 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cc5ccccc5oc4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I10 compound treatment 151583.0 -5680.0 -0.14 103639.0 -24600.0 -0.79 147383.0 1034.01118304901 0.0253390094781629 -0.5232 -0.6533 3623653 BCB05_000141 COCCN(C)/[N+](=N/OC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I11 compound treatment 174617.0 17400.0 0.41 149911.0 21700.0 0.58 161805.0 15456.011183049 0.361741903163984 0.782 0.9789 3623612 BCB05_000142 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I12 compound treatment 168456.0 11200.0 0.27 146164.0 17900.0 0.49 152120.0 5771.01118304901 0.139267339366078 0.5176 0.9015 3623655 BCB05_000143 CC(C)N/[N+](=N/OCc1ccc(cc1)[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I13 compound treatment 121976.0 -35300.0 -0.99 105219.0 -23000.0 -0.73 120459.0 -25889.988816951 -0.695916495572432 -1.3942 -0.9873 3623657 BCB05_000144 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cccc5[nH]ccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I14 compound treatment 136108.0 -21200.0 -0.56 119218.0 -9040.0 -0.27 127556.0 -18792.988816951 -0.492534537381597 -0.7669 -0.9627 3623659 BCB05_000145 CO/N=[N+](\[O-])/NC1CCCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I15 compound treatment 143391.0 -13900.0 -0.36 165751.0 37500.0 0.95 136263.0 -10085.988816951 -0.256497796188249 0.1947 0.1849 3623661 BCB05_000146 CC[C@@H]1Cc2cc(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I16 compound treatment 148288.0 -8970.0 -0.23 123303.0 -4950.0 -0.15 139136.0 -7212.98881695099 -0.18165950521934 -0.3223 -0.9835 3623663 BCB05_000147 CC(C)N/[N+](=N/OCCBr)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I17 compound treatment 146447.0 -10800.0 -0.28 122551.0 -5710.0 -0.17 139801.0 -6547.98881695099 -0.164543148311018 -0.3538 -0.9681 3623607 BCB05_000148 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I18 compound treatment 153614.0 -3650.0 -0.09 124998.0 -3260.0 -0.1 134006.0 -12342.988816951 -0.316325379466242 -0.291 -0.8483 3623665 BCB05_000149 CC(C)N1CCON=[N+]1[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I19 compound treatment 145001.0 -12300.0 -0.32 126789.0 -1470.0 -0.04 148254.0 1905.01118304901 0.0465508597508056 -0.1813 -0.5597 3623666 BCB05_000150 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCOc3ccc(C)cc3)nc2c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I20 compound treatment 147370.0 -9890.0 -0.25 121877.0 -6380.0 -0.19 144294.0 -2054.98881695099 -0.0508723633247453 -0.2858 -0.8892 3623668 BCB05_000151 COCO/N=[N+](\[O-])/NC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I21 mock treatment 153802.0 -3460.0 -0.09 128247.0 -10.7 0.0 147129.0 780.011183049006 0.0191304799634164 -0.0395 -0.4422 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I22 mock treatment 121653.0 -35600.0 -1.0 91122.0 -37100.0 -1.25 111046.0 -35302.988816951 -0.982404390957395 -1.8664 -0.9934 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I23 compound treatment 228856.0 71600.0 1.47 200529.0 72300.0 1.65 183788.0 37439.011183049 0.82031931636296 2.2762 0.9649 3623607 BCB05_000152 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 I24 compound treatment 167587.0 10300.0 0.25 133060.0 4800.0 0.14 147386.0 1037.01118304901 0.0254122769900133 0.2379 0.832 3623670 BCB05_000153 CO/N=[N+](\[O-])/N(C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J01 compound treatment 155426.0 -1830.0 -0.05 120306.0 -7950.0 -0.24 135287.0 -11061.988816951 -0.282255848413294 -0.3269 -0.8787 3623672 BCB05_000154 CCN(CC)C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J02 mock treatment 152988.0 -4270.0 -0.11 112183.0 -16100.0 -0.5 138429.0 -7919.98881695099 -0.199941224607292 -0.4644 -0.8506 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J03 compound treatment 155746.0 -1510.0 -0.04 117541.0 -10700.0 -0.32 160841.0 14492.011183049 0.340199711644432 -0.0126 -0.0267 3623674 BCB05_000155 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)c3cccnc3)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J04 mock treatment 153730.0 -3530.0 -0.09 97995.0 -30300.0 -0.99 130910.0 -15438.988816951 -0.399918969168023 -0.8546 -0.7968 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J05 mock treatment 166261.0 9000.0 0.22 114804.0 -13500.0 -0.41 143969.0 -2379.98881695099 -0.0589812508860784 -0.1453 -0.3096 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J06 mock treatment 145729.0 -11500.0 -0.3 115227.0 -13000.0 -0.4 143178.0 -3170.98881695099 -0.0787901106025479 -0.4472 -0.8887 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J07 compound treatment 145470.0 -11800.0 -0.31 117678.0 -10600.0 -0.32 138132.0 -8216.98881695099 -0.207647174381891 -0.4806 -0.9843 3623676 BCB05_000156 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J08 compound treatment 165976.0 8720.0 0.21 128057.0 -201.0 -0.01 158688.0 12339.011183049 0.29161717060252 0.2873 0.797 3623678 BCB05_000157 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccc(CO)o5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J09 compound treatment 154960.0 -2300.0 -0.06 126334.0 -1920.0 -0.06 145456.0 -892.988816950994 -0.0220218898049252 -0.0786 -0.9397 3623680 BCB05_000158 CC(C)(C)OC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J10 compound treatment 182042.0 24800.0 0.57 140081.0 11800.0 0.33 159700.0 13351.011183049 0.314534445819154 0.7032 0.9593 3623682 BCB05_000159 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J11 compound treatment 173637.0 16400.0 0.39 143232.0 15000.0 0.41 164726.0 18377.011183049 0.426236856108296 0.7084 0.9993 3623684 BCB05_000160 CC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J12 compound treatment 131985.0 -25300.0 -0.68 220452.0 92200.0 2.0 162510.0 16161.011183049 0.377414887791362 0.9755 0.4552 3623686 BCB05_000161 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J13 compound treatment 153787.0 -3470.0 -0.09 130777.0 2520.0 0.07 135283.0 -11065.988816951 -0.282361767929142 -0.1718 -0.5643 3623688 BCB05_000162 CC(=O)Oc1ccccc1C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J14 compound treatment 160322.0 3060.0 0.08 117895.0 -10400.0 -0.31 139011.0 -7337.98881695099 -0.184885433029712 -0.2437 -0.6565 3623690 BCB05_000163 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J15 compound treatment 159869.0 2610.0 0.06 108250.0 -20000.0 -0.63 141342.0 -5006.98881695099 -0.125172068629572 -0.3975 -0.6177 3623692 BCB05_000164 CCN(CC)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J16 compound treatment 144688.0 -12600.0 -0.33 106797.0 -21500.0 -0.68 136788.0 -9560.98881695099 -0.24271301586061 -0.7196 -0.9107 3623694 BCB05_000165 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J17 compound treatment 156384.0 -877.0 -0.02 106994.0 -21300.0 -0.67 134573.0 -11775.988816951 -0.301208502974902 -0.5738 -0.7801 3623696 BCB05_000166 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J18 compound treatment 148241.0 -9020.0 -0.23 118429.0 -9830.0 -0.3 152489.0 6140.01118304901 0.147996621257565 -0.2191 -0.5425 3623698 BCB05_000167 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccccc5OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J19 compound treatment 146512.0 -10700.0 -0.28 120013.0 -8240.0 -0.25 143482.0 -2866.98881695099 -0.0711648076691899 -0.3437 -0.9093 3623700 BCB05_000168 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCCC2)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J20 compound treatment 168085.0 10800.0 0.26 122891.0 -5370.0 -0.16 156398.0 10049.011183049 0.239217732957732 0.1972 0.5079 3623702 BCB05_000169 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J21 mock treatment 161558.0 4300.0 0.11 117388.0 -10900.0 -0.33 140249.0 -6099.98881695099 -0.15305520188792 -0.2172 -0.5747 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J22 mock treatment 165947.0 8690.0 0.21 131391.0 3130.0 0.09 148652.0 2303.01118304901 0.0562035196115301 0.2062 0.873 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J23 compound treatment 165971.0 8710.0 0.21 132682.0 4420.0 0.13 148135.0 1786.01118304901 0.043659901533491 0.2203 0.8802 3623704 BCB05_000170 CN(C)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 J24 compound treatment 142311.0 -14900.0 -0.39 165626.0 37400.0 0.95 174941.0 28592.011183049 0.642964543058585 0.6953 0.573 3623706 BCB05_000171 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K01 compound treatment 145470.0 -11800.0 -0.31 121118.0 -7140.0 -0.21 141137.0 -5211.98881695099 -0.130386218778294 -0.3744 -0.9496 3623708 BCB05_000172 CCCCCCc1nc(cc2[C@@H](CC)O[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K02 compound treatment 150735.0 -6530.0 -0.17 126755.0 -1500.0 -0.04 128219.0 -18129.988816951 -0.474053662902663 -0.3949 -0.7832 3623710 BCB05_000173 CO/N=[N+](\[O-])/N(C)C1CCCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K03 compound treatment 182195.0 24900.0 0.58 144858.0 16600.0 0.45 159047.0 12698.011183049 0.299763548278973 0.7688 0.9686 3623712 BCB05_000174 CC[C@@H]1Cc2c(CC)c(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K04 compound treatment 157965.0 704.0 0.02 125599.0 -2660.0 -0.08 134137.0 -12211.988816951 -0.3128275375116 -0.2155 -0.6674 3623714 BCB05_000175 CO/N=[N+](\[O-])/N(CC=C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K05 compound treatment 164170.0 6910.0 0.17 117659.0 -10600.0 -0.32 132882.0 -13466.988816951 -0.346467358128181 -0.2875 -0.5738 3623716 BCB05_000176 CC(C)(C)OC(=O)N(CC#C)[C@H](/C=C/C1CC1)[C@@H](O)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K06 compound treatment 169011.0 11800.0 0.28 135044.0 6790.0 0.19 148492.0 2143.01118304901 0.0523260587007713 0.3045 0.8801 3623718 BCB05_000177 CC(C)N/[N+](=N/OCC=C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K07 mock treatment 165107.0 7850.0 0.19 126032.0 -2230.0 -0.07 144267.0 -2081.98881695099 -0.0515453611996792 0.043 0.2062 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K08 mock treatment 159466.0 2210.0 0.05 126964.0 -1290.0 -0.04 138143.0 -8205.98881695099 -0.207361492758061 -0.11 -0.505 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K09 compound treatment 159974.0 2710.0 0.07 118856.0 -9400.0 -0.28 138181.0 -8167.98881695099 -0.20637475614532 -0.2437 -0.6836 3623720 BCB05_000178 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)c4ccccc4Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K10 compound treatment 173193.0 15900.0 0.38 126605.0 -1650.0 -0.05 163594.0 17245.011183049 0.401380487158126 0.4227 0.7628 3623722 BCB05_000179 CCN(CC)/[N+](=N/OCC(=O)O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K11 compound treatment 155848.0 -1410.0 -0.04 139052.0 10800.0 0.3 142609.0 -3739.98881695099 -0.0931039000734153 0.0997 0.3143 3623724 BCB05_000180 CC(C)(C)OC(=O)N1CC2=CCCC=C[C@H]2[C@@H]1[C@@H](O)Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K12 compound treatment 182280.0 25000.0 0.58 145932.0 17700.0 0.48 188610.0 42261.011183049 0.913226560525292 1.1399 0.9628 3623726 BCB05_000181 CCOC(=O)CO/N=[N+](\[O-])/N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K13 compound treatment 139933.0 -17300.0 -0.46 95233.0 -33000.0 -1.09 135462.0 -10886.988816951 -0.277624704328705 -1.0558 -0.8668 3623728 BCB05_000182 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K14 compound treatment 159808.0 2550.0 0.06 119099.0 -9160.0 -0.28 139601.0 -6747.98881695099 -0.169682872893404 -0.2205 -0.6693 3623730 BCB05_000183 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K15 mock treatment 161797.0 4540.0 0.11 126022.0 -2240.0 -0.07 149427.0 3078.01118304901 0.0749280083710301 0.0699 0.4676 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K16 mock treatment 157519.0 258.0 0.01 127115.0 -1140.0 -0.03 134365.0 -11983.988816951 -0.306747191451573 -0.1926 -0.6241 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K17 compound treatment 144169.0 -13100.0 -0.34 104141.0 -24100.0 -0.77 123218.0 -23130.988816951 -0.615620581785596 -0.9962 -0.9554 3623732 BCB05_000184 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2CC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K18 compound treatment 165524.0 8260.0 0.2 316272.0 188000.0 3.23 144507.0 -1841.98881695099 -0.0455673659268728 1.9549 0.6039 3623734 BCB05_000185 CCCO/N=[N+](\[O-])/N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K19 compound treatment 143991.0 -13300.0 -0.34 100070.0 -28200.0 -0.92 123800.0 -22548.988816951 -0.598885115698137 -1.0733 -0.9359 3623735 BCB05_000186 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K20 compound treatment 163826.0 6570.0 0.16 118915.0 -9340.0 -0.28 148239.0 1890.01118304901 0.0461865766936109 -0.0429 -0.1312 3623737 BCB05_000187 CCO/N=[N+](\[O-])/N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K21 compound treatment 155024.0 -2240.0 -0.06 118190.0 -10100.0 -0.3 127853.0 -18495.988816951 -0.484245106874394 -0.4873 -0.8485 3623738 BCB05_000188 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(CC#C)c2ccc(OC)cc2)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K22 compound treatment 164731.0 7470.0 0.18 121114.0 -7140.0 -0.21 131222.0 -15126.988816951 -0.391413360725773 -0.2438 -0.5064 3623740 BCB05_000189 CC(=O)SCCO/N=[N+](\[O-])/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K23 mock treatment 152976.0 -4280.0 -0.11 132969.0 4710.0 0.13 160020.0 13671.011183049 0.321750868573299 0.2008 0.55 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 K24 mock treatment 167612.0 10400.0 0.25 136310.0 8050.0 0.23 173260.0 26911.011183049 0.608208487781336 0.6267 0.9007 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L01 compound treatment 153453.0 -3810.0 -0.1 135442.0 7180.0 0.2 128126.0 -18222.988816951 -0.476640805711364 -0.2134 -0.405 3623742 BCB05_000190 CN1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L02 compound treatment 135649.0 -21600.0 -0.58 103032.0 -25200.0 -0.81 136308.0 -10040.988816951 -0.255314311907244 -0.9477 -0.9237 3623744 BCB05_000191 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L03 compound treatment 170730.0 13500.0 0.32 128125.0 -133.0 0.0 152412.0 6063.01118304901 0.146176770215116 0.2685 0.7578 3623746 BCB05_000192 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCc3ccccc3)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L04 compound treatment 176205.0 18900.0 0.45 100404.0 -27900.0 -0.9 147799.0 1450.01118304901 0.0354850806973807 -0.2429 -0.241 3623748 BCB05_000193 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L05 compound treatment 177452.0 20200.0 0.47 125566.0 -2690.0 -0.08 132648.0 -13700.988816951 -0.352771900996494 0.0247 0.0414 3623750 BCB05_000194 CCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L06 compound treatment 169688.0 12400.0 0.3 132776.0 4520.0 0.13 127235.0 -19113.988816951 -0.501513359716651 -0.0427 -0.0714 3623752 BCB05_000195 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5cc(OC)c6oc(CO)cc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L07 mock treatment 163206.0 5950.0 0.15 101076.0 -27200.0 -0.88 138659.0 -7689.98881695099 -0.193984271519143 -0.5353 -0.5871 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L08 mock treatment 177958.0 20700.0 0.49 129467.0 1210.0 0.03 147831.0 1482.01118304901 0.0362644070853855 0.3215 0.6585 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L09 compound treatment 202039.0 44800.0 0.98 139763.0 11500.0 0.32 181048.0 34699.011183049 0.766366931434957 1.195 0.9284 3623754 BCB05_000196 CN(C)S(=O)(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L10 compound treatment 159670.0 2410.0 0.06 143657.0 15400.0 0.42 163840.0 17491.011183049 0.406796881849135 0.5133 0.8706 3623756 BCB05_000197 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6cc7OCOc7cc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L11 compound treatment 187442.0 30200.0 0.69 161296.0 33000.0 0.85 154688.0 8339.01118304901 0.199592114762175 1.0063 0.9021 3623758 BCB05_000198 CC(=O)Nc1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L12 compound treatment 167235.0 9970.0 0.24 152515.0 24300.0 0.65 157775.0 11426.011183049 0.270816585317503 0.6685 0.9027 3623760 BCB05_000199 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L13 compound treatment 161601.0 4340.0 0.11 133891.0 5630.0 0.16 105692.0 -40656.988816951 -1.15461824026308 -0.5125 -0.4378 3623762 BCB05_000200 COCCOCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L14 compound treatment 140123.0 -17100.0 -0.45 113961.0 -14300.0 -0.44 129197.0 -17151.988816951 -0.446949009080627 -0.7717 -0.9999 3623764 BCB05_000201 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L15 mock treatment 169883.0 12600.0 0.3 134305.0 6050.0 0.17 146916.0 567.011183049006 0.0139161575541827 0.2822 0.8093 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L16 mock treatment 148835.0 -8430.0 -0.22 109642.0 -18600.0 -0.58 124298.0 -22050.988816951 -0.584620323923648 -0.7975 -0.9361 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L17 compound treatment 169518.0 12300.0 0.29 129444.0 1190.0 0.03 127728.0 -18620.988816951 -0.487731810665315 -0.0916 -0.1605 3623766 BCB05_000202 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCC(Cl)(Cl)Cl)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L18 compound treatment 170175.0 12900.0 0.31 124604.0 -3650.0 -0.11 132338.0 -14010.988816951 -0.361139787329268 -0.0916 -0.1878 3623768 BCB05_000203 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L19 compound treatment 163953.0 6690.0 0.16 113037.0 -15200.0 -0.47 132270.0 -14078.988816951 -0.36297772411751 -0.3856 -0.6272 3623770 BCB05_000204 COCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L20 compound treatment 184913.0 27700.0 0.64 135646.0 7390.0 0.21 148520.0 2171.01118304901 0.0530049057943951 0.5184 0.7718 3623772 BCB05_000205 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53)c(Br)c1OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L21 compound treatment 200968.0 43700.0 0.96 157252.0 29000.0 0.76 178653.0 32304.011183049 0.718498553523886 1.409 0.9915 3623774 BCB05_000206 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L22 compound treatment 187876.0 30600.0 0.7 150745.0 22500.0 0.6 170277.0 23928.011183049 0.545666220680577 1.0661 0.9948 3623776 BCB05_000207 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53)c(Br)c1OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L23 mock treatment 179169.0 21900.0 0.51 148785.0 20500.0 0.55 157415.0 11066.011183049 0.262581925675341 0.7669 0.9604 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 L24 mock treatment 159262.0 2000.0 0.05 143209.0 15000.0 0.41 151988.0 5639.01118304901 0.136139643207695 0.3445 0.7906 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M01 compound treatment 117593.0 -39700.0 -1.13 100536.0 -27700.0 -0.9 124725.0 -21623.988816951 -0.572429611166552 -1.4995 -0.9672 3623778 BCB05_000208 CCOC(=O)c1nc2ccc(OC)cc2cc1Cc3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M02 compound treatment 138034.0 -19200.0 -0.51 117042.0 -11200.0 -0.34 124193.0 -22155.988816951 -0.587623737477383 -0.8297 -0.9775 3623779 BCB05_000209 CCN(CC)/[N+](=N/OCCSC(=O)C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M03 compound treatment 145570.0 -11700.0 -0.3 145818.0 17600.0 0.48 133717.0 -12631.988816951 -0.324053141888369 -0.0855 -0.1311 3623781 BCB05_000210 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M04 compound treatment 143473.0 -13800.0 -0.36 119063.0 -9190.0 -0.28 137146.0 -9202.98881695099 -0.233341294617972 -0.5016 -0.9842 3623783 BCB05_000211 CO/N=[N+](\[O-])/N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M05 compound treatment 141458.0 -15800.0 -0.41 124618.0 -3640.0 -0.11 133609.0 -12739.988816951 -0.326944971225138 -0.4897 -0.9095 3623785 BCB05_000212 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4)[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M06 compound treatment 148439.0 -8820.0 -0.23 124260.0 -4000.0 -0.12 140401.0 -5947.98881695099 -0.149165349131838 -0.2847 -0.9637 3623787 BCB05_000213 CCN(CC)/[N+](=N/OCC(=O)N(C)C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M07 compound treatment 116805.0 -40500.0 -1.15 89498.0 -38800.0 -1.32 110027.0 -36321.988816951 -1.01464204607897 -2.0116 -0.9944 3623789 BCB05_000214 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](Nc1ccc(OC)cc1)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M08 compound treatment 160871.0 3610.0 0.09 129100.0 842.0 0.02 147409.0 1060.01118304901 0.0259739468663343 0.0805 0.8391 3623791 BCB05_000215 CCN(CC)/[N+](=N/OCOC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M09 mock treatment 158304.0 1040.0 0.03 127115.0 -1140.0 -0.03 144524.0 -1824.98881695099 -0.0451442839547156 -0.0303 -0.4905 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M10 mock treatment 128180.0 -29100.0 -0.8 113038.0 -15200.0 -0.47 123108.0 -23240.988816951 -0.61879149619611 -1.0875 -0.978 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M11 compound treatment 185642.0 28400.0 0.65 139099.0 10800.0 0.3 168071.0 21722.011183049 0.498686504736446 0.8388 0.9591 3623792 BCB05_000216 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](N(C(=O)c1ccco1)c2ccc(OC)cc2)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M12 compound treatment 166699.0 9440.0 0.23 133433.0 5180.0 0.15 154671.0 8322.01118304901 0.199196011401071 0.3322 0.9849 3623794 BCB05_000217 COCO/N=[N+](\[O-])/N1CCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M13 mock treatment 125918.0 -31300.0 -0.86 123998.0 -4260.0 -0.13 121175.0 -25173.988816951 -0.674924605701825 -0.9615 -0.8708 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M14 mock treatment 133185.0 -24100.0 -0.65 111146.0 -17100.0 -0.53 123254.0 -23094.988816951 -0.614583371384181 -1.0356 -0.9966 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M15 compound treatment 135393.0 -21900.0 -0.58 134521.0 6260.0 0.18 119017.0 -27331.988816951 -0.738526204349713 -0.6613 -0.69 3623796 BCB05_000218 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M16 compound treatment 160885.0 3620.0 0.09 127472.0 -786.0 -0.02 135331.0 -11017.988816951 -0.281090924952182 -0.1239 -0.4187 3623798 BCB05_000219 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(CCSC)NC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M17 compound treatment 152443.0 -4820.0 -0.12 127372.0 -886.0 -0.03 144486.0 -1862.98881695099 -0.0460900621861219 -0.1119 -0.8421 3623800 BCB05_000220 CCCCC[C@@H]1[C@H]2[C@@H]([C@H]3O[C@@]2(C=C3)C(=O)N([C@@H]1C(=O)OCC)c4ccc(OC)cc4)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M18 compound treatment 150598.0 -6660.0 -0.17 126066.0 -2190.0 -0.06 145739.0 -609.988816950994 -0.0150288673030889 -0.1437 -0.7894 3623802 BCB05_000221 CCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M19 compound treatment 136791.0 -20500.0 -0.54 127004.0 -1250.0 -0.04 146936.0 587.011183049006 0.0144060745404115 -0.3273 -0.5993 3623804 BCB05_000222 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M20 compound treatment 162361.0 5100.0 0.13 123049.0 -5210.0 -0.15 147312.0 963.011183049006 0.0236045923416417 -0.0031 -0.0153 3623806 BCB05_000223 CO/N=[N+](\[O-])/N1CCNCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M21 compound treatment 146591.0 -10700.0 -0.28 124046.0 -4210.0 -0.12 142054.0 -4294.98881695099 -0.107117791763054 -0.2924 -0.9129 3623808 BCB05_000224 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4[N+](=O)[O-])[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M22 compound treatment 176129.0 18900.0 0.45 147621.0 19400.0 0.52 159240.0 12891.011183049 0.304135507066924 0.7352 0.9778 3623810 BCB05_000225 COCO/N=[N+](\[O-])/N1CCN(CCS)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M23 compound treatment 139508.0 -17800.0 -0.47 113082.0 -15200.0 -0.47 138210.0 -8138.98881695099 -0.205621890919021 -0.6587 -0.9511 3623812 BCB05_000226 COc1ccc(N[C@H]2[C@@H](Cc3ccccc3)COC2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 M24 compound treatment 175334.0 18100.0 0.43 142944.0 14700.0 0.4 164672.0 18323.011183049 0.425055056063626 0.7254 0.9997 3623814 BCB05_000227 COCO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N01 compound treatment 132040.0 -25200.0 -0.68 117471.0 -10800.0 -0.33 115135.0 -31213.988816951 -0.855497220184511 -1.0759 -0.9425 3623816 BCB05_000228 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)N5CCN(CC5)/[N+](=N/Oc6ccc(cc6[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N02 compound treatment 159629.0 2370.0 0.06 114784.0 -13500.0 -0.41 144905.0 -1443.98881695099 -0.0356747155565377 -0.2245 -0.5377 3623818 BCB05_000229 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5sccc53)c(Br)c1OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N03 compound treatment 133496.0 -23800.0 -0.64 101963.0 -26300.0 -0.85 119801.0 -26547.988816951 -0.715304310920418 -1.271 -0.9932 3623820 BCB05_000230 CCCCCCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N04 compound treatment 168205.0 10900.0 0.26 110812.0 -17400.0 -0.54 143681.0 -2667.98881695099 -0.0661815618037741 -0.1985 -0.3274 3623822 BCB05_000231 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56)c(Br)c1OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N05 compound treatment 139460.0 -17800.0 -0.47 103332.0 -24900.0 -0.8 117687.0 -28661.988816951 -0.778225912765817 -1.1813 -0.9765 3623824 BCB05_000232 CCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N06 compound treatment 152595.0 -4670.0 -0.12 141885.0 13600.0 0.38 157483.0 11134.011183049 0.264138792285366 0.3016 0.6354 3623826 BCB05_000233 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N07 compound treatment 157173.0 -87.6 0.0 129012.0 754.0 0.02 143803.0 -2545.98881695099 -0.0631297537022131 -0.0251 -0.3756 3623828 BCB05_000234 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N08 compound treatment 163980.0 6720.0 0.16 120273.0 -7980.0 -0.24 153841.0 7492.01118304901 0.179804578301978 0.0607 0.1779 3623830 BCB05_000235 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N09 mock treatment 174671.0 17400.0 0.41 125036.0 -3220.0 -0.09 147519.0 1170.01118304901 0.0286590273105095 0.2 0.4716 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N10 mock treatment 170667.0 13400.0 0.32 129220.0 962.0 0.03 141522.0 -4826.98881695099 -0.120599676966265 0.1319 0.3832 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N11 compound treatment 173318.0 16100.0 0.38 142587.0 14300.0 0.39 166232.0 19883.011183049 0.459038755302182 0.7134 0.9967 3623832 BCB05_000236 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N12 compound treatment 216691.0 59400.0 1.26 136148.0 7890.0 0.22 158369.0 12020.011183049 0.284363055161369 1.0178 0.7788 3623834 BCB05_000237 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N13 mock treatment 149002.0 -8260.0 -0.21 115398.0 -12900.0 -0.39 138025.0 -8323.98881695099 -0.210427187021205 -0.4699 -0.9538 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N14 mock treatment 146069.0 -11200.0 -0.29 103618.0 -24600.0 -0.79 131670.0 -14678.988816951 -0.37923237552549 -0.8409 -0.9128 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N15 compound treatment 166666.0 9410.0 0.23 114613.0 -13600.0 -0.42 137801.0 -8547.98881695099 -0.216253550196762 -0.2342 -0.4482 3623836 BCB05_000238 NC(=O)C1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N16 compound treatment 170742.0 13500.0 0.32 131124.0 2870.0 0.08 138299.0 -8049.98881695099 -0.203312295146553 0.1166 0.2987 3623838 BCB05_000239 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N17 compound treatment 170877.0 13600.0 0.33 118348.0 -9910.0 -0.3 136486.0 -9862.98881695099 -0.250636527711777 -0.1289 -0.2536 3623840 BCB05_000240 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ncccn3)c(c1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N18 compound treatment 148472.0 -8790.0 -0.23 124204.0 -4050.0 -0.12 143047.0 -3301.98881695099 -0.0820807597272358 -0.2464 -0.9199 3623842 BCB05_000241 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N19 compound treatment 174902.0 17600.0 0.42 142347.0 14100.0 0.39 160766.0 14417.011183049 0.338518288712708 0.6608 0.9964 3623844 BCB05_000242 COCCOCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N20 compound treatment 155700.0 -1560.0 -0.04 133735.0 5480.0 0.16 151624.0 5275.01118304901 0.12750102250933 0.141 0.6874 3623846 BCB05_000243 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N21 compound treatment 187490.0 30200.0 0.69 138069.0 9810.0 0.27 163204.0 16855.011183049 0.392776657005613 0.784 0.9327 3623848 BCB05_000244 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N3CCN(CC3)/[N+](=N/Oc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N22 compound treatment 180067.0 22800.0 0.53 142149.0 13900.0 0.38 159962.0 13613.011183049 0.320443962259001 0.7134 0.9776 3623850 BCB05_000245 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N23 compound treatment 180580.0 23300.0 0.54 156369.0 28100.0 0.74 163101.0 16752.011183049 0.390500902999959 0.9654 0.9689 3623852 BCB05_000246 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N4CCN(CC4)/[N+](=N/Oc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])/[O-])c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 N24 compound treatment 165816.0 8560.0 0.21 134707.0 6450.0 0.18 171181.0 24832.011183049 0.564738092488444 0.5517 0.8771 3623854 BCB05_000247 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O01 compound treatment 133189.0 -24100.0 -0.65 98140.0 -30100.0 -0.99 140870.0 -5478.98881695099 -0.137188060552681 -1.0226 -0.8609 3623856 BCB05_000248 COc1ccc(N[C@H]2[C@H](Cc3ccccc3)COC2=O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O02 compound treatment 154524.0 -2740.0 -0.07 128106.0 -152.0 0.0 144539.0 -1809.98881695099 -0.0447710157763159 -0.0681 -0.8286 3623857 BCB05_000249 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-])OC(=O)CCCCCCCCCCCCCCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O03 compound treatment 175751.0 18500.0 0.44 140638.0 12400.0 0.34 140677.0 -5671.98881695099 -0.142112323571956 0.3683 0.6424 3623859 BCB05_000250 CC(CN1CCCC1)C(=O)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O04 compound treatment 154001.0 -3260.0 -0.08 121421.0 -6840.0 -0.2 136639.0 -9709.98881695099 -0.24662026347411 -0.3074 -0.9309 3623860 BCB05_000251 CO/N=[N+](\[O-])/N1CCN(CC1)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O05 compound treatment 180645.0 23400.0 0.54 122236.0 -6020.0 -0.18 139329.0 -7019.98881695099 -0.176684006271455 0.1091 0.182 3623862 BCB05_000252 CC(CN1CCOCC1)C(=O)c2ccc(cc2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O06 compound treatment 176820.0 19600.0 0.46 144982.0 16700.0 0.46 152612.0 6263.01118304901 0.15090179208638 0.6168 0.9261 3623863 BCB05_000253 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O07 compound treatment 162317.0 5060.0 0.12 131801.0 3540.0 0.1 143589.0 -2759.98881695099 -0.0684845571354654 0.0908 0.5204 3623865 BCB05_000254 CC(CN1CCCCC1)C(=O)c2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O08 compound treatment 169681.0 12400.0 0.3 132598.0 4340.0 0.12 150471.0 4122.01118304901 0.100003418505471 0.3016 0.8916 3623866 BCB05_000255 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O09 compound treatment 173082.0 15800.0 0.38 129329.0 1070.0 0.03 136742.0 -9606.98881695099 -0.243918857722843 0.0944 0.21 3623868 BCB05_000256 CCN(CC)CC(C)C(=O)c1ccc(cc1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O10 compound treatment 159675.0 2410.0 0.06 120400.0 -7860.0 -0.23 140102.0 -6246.98881695099 -0.15682087501115 -0.1917 -0.6638 3623869 BCB05_000257 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(C)c2ccc(CC(C)C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O11 mock treatment 169265.0 12000.0 0.29 145706.0 17400.0 0.48 160542.0 14193.011183049 0.333491759152604 0.6338 0.9772 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O12 mock treatment 164990.0 7730.0 0.19 134771.0 6510.0 0.18 160946.0 14597.011183049 0.34255238489881 0.4131 0.9555 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O13 compound treatment 117222.0 -40000.0 -1.14 104302.0 -24000.0 -0.76 122384.0 -23964.988816951 -0.639724509566677 -1.4679 -0.9701 3623871 BCB05_000258 CCNCC(C)C(=O)c1ccc(cc1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O14 compound treatment 129704.0 -27600.0 -0.75 120394.0 -7860.0 -0.24 132606.0 -13742.988816951 -0.353904564732442 -0.7735 -0.8967 3623730 BCB05_000259 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O15 compound treatment 150718.0 -6540.0 -0.17 132850.0 4590.0 0.13 147836.0 1487.01118304901 0.0363861621368342 5.0E-4 0.0024 3076306 BCB05_000260 CC(=O)c1ccc(cc1O)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O16 compound treatment 157810.0 549.0 0.01 120534.0 -7720.0 -0.23 135983.0 -10365.988816951 -0.263869859776739 -0.2777 -0.7916 3623872 BCB05_000261 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O17 compound treatment 179666.0 22400.0 0.52 129765.0 1510.0 0.04 149214.0 2865.01118304901 0.0697911811234101 0.3675 0.6939 3623874 BCB05_000262 O=c1cc(oc(c1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O18 compound treatment 160774.0 3510.0 0.09 138048.0 9790.0 0.27 153580.0 7231.01118304901 0.173685540980771 0.3086 0.9187 3623875 BCB05_000263 CCOC(=O)N1CCN(CC1)/[N+](=N/OC=C)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O19 compound treatment 159072.0 1810.0 0.04 119416.0 -8840.0 -0.27 138409.0 -7939.98881695099 -0.200459658077922 -0.243 -0.7241 3623877 BCB05_000264 C[Si](C)(CN1CCCC1)Cc2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O20 compound treatment 168396.0 11100.0 0.27 127398.0 -860.0 -0.03 147464.0 1115.01118304901 0.0273167282780549 0.1564 0.5768 3623878 BCB05_000265 CCOC(=O)N1CCN(CC1)/[N+](=N/OCCBr)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O21 compound treatment 175351.0 18100.0 0.43 121788.0 -6470.0 -0.19 119328.0 -27020.988816951 -0.729298578519434 -0.2853 -0.329 3623880 BCB05_000266 C[Si](C)(CN1CCOCC1)Cc2ccc(F)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O22 compound treatment 146696.0 -10600.0 -0.27 111208.0 -17000.0 -0.53 144253.0 -2095.98881695099 -0.0518943703522103 -0.4924 -0.8249 3623881 BCB05_000267 COCO/N=[N+](\[O-])/N1CCNCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O23 compound treatment 193066.0 35800.0 0.81 161688.0 33400.0 0.86 174659.0 28310.011183049 0.637158194052007 1.3311 0.9923 3623883 BCB05_000268 CCN(CC)C[Si](C)(C)Cc1ccc(F)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 O24 compound treatment 194617.0 37400.0 0.84 167972.0 39700.0 1.0 164717.0 18368.011183049 0.426039916663109 1.3089 0.952 BCB05_000269 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P01 compound treatment 156114.0 -1150.0 -0.03 140601.0 12300.0 0.34 106704.0 -39644.988816951 -1.12152352314968 -0.4664 -0.3976 3623884 BCB05_000270 CC(C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-])c3cccc(c3)C(=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P02 compound treatment 134307.0 -23000.0 -0.62 116655.0 -11600.0 -0.35 121097.0 -25251.988816951 -0.677206152316186 -0.9498 -0.9685 3623886 BCB05_000271 CCOc1cc(ccc1OCCO)C2=NO[C@@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC.CCOc1cc(ccc1OCCO)C2=NO[C@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P03 compound treatment 172545.0 15300.0 0.36 149992.0 21700.0 0.58 147567.0 1218.01118304901 0.0298300943005573 0.5644 0.8198 3623888 BCB05_000272 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3cc(O/N=[N+](\[O-])/N(C)C)c(cc3[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P04 compound treatment 192812.0 35600.0 0.8 157552.0 29300.0 0.77 160366.0 14017.011183049 0.329537416508632 1.0949 0.947 3623890 BCB05_000273 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P05 compound treatment 188972.0 31700.0 0.72 138311.0 10100.0 0.28 153782.0 7433.01118304901 0.178422239642206 0.6819 0.8582 3623892 BCB05_000274 COCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P06 compound treatment 177938.0 20700.0 0.49 131567.0 3310.0 0.09 144690.0 -1658.98881695099 -0.0410155079544377 0.3112 0.6274 3623894 BCB05_000275 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P07 compound treatment 162053.0 4790.0 0.12 119106.0 -9150.0 -0.28 128532.0 -17816.988816951 -0.46535881136322 -0.3595 -0.6497 3623896 BCB05_000276 CN(C)/[N+](=N/Oc1cc(N(C)C(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P08 compound treatment 182241.0 25000.0 0.58 135815.0 7560.0 0.21 149383.0 3034.01118304901 0.0738674614126176 0.5001 0.8047 3623898 BCB05_000277 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5Cc6sccc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P09 compound treatment 188025.0 30800.0 0.7 143377.0 15100.0 0.42 145019.0 -1329.98881695099 -0.0328459245623583 0.626 0.7671 3623900 BCB05_000278 CN(C)/[N+](=N/Oc1cc(Nc2ccc(CO)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P10 compound treatment 188714.0 31500.0 0.72 143947.0 15700.0 0.43 140542.0 -5806.98881695099 -0.145560542666865 0.5777 0.6814 3623902 BCB05_000279 COc1ccc(C2=NO[C@@]34[C@H]2CCN4Cc5sccc53)c(Br)c1OCCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P11 mock treatment 181774.0 24500.0 0.57 151189.0 22900.0 0.61 159345.0 12996.011183049 0.306511815245054 0.8595 0.9648 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P12 mock treatment 166103.0 8840.0 0.21 148448.0 20200.0 0.54 154840.0 8491.01118304901 0.20313184122155 0.5559 0.8967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P13 compound treatment 148662.0 -8600.0 -0.22 142561.0 14300.0 0.39 113428.0 -32920.988816951 -0.908004560059323 -0.4239 -0.418 3623904 BCB05_000280 CCN(CC)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P14 compound treatment 145279.0 -12000.0 -0.31 123639.0 -4620.0 -0.14 133429.0 -12919.988816951 -0.331769467416898 -0.4494 -0.9476 3623905 BCB05_000281 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P15 compound treatment 166914.0 9650.0 0.23 159771.0 31500.0 0.82 151578.0 5229.01118304901 0.126407888509779 0.6806 0.7908 3623907 BCB05_000282 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P16 mock treatment 146427.0 -10800.0 -0.28 98687.0 -29600.0 -0.97 112783.0 -33565.988816951 -0.928019491292221 -1.2547 -0.9171 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P17 compound treatment 194468.0 37200.0 0.83 146655.0 18400.0 0.5 149942.0 3593.01118304901 0.0873187641592693 0.8203 0.8405 3623909 BCB05_000283 CCOC(=O)N1CCN(CC1)/[N+](=N/O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P18 mock treatment 175311.0 18100.0 0.43 127536.0 -722.0 -0.02 136667.0 -9681.98881695099 -0.245885713401956 0.0923 0.1872 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P19 compound treatment 166958.0 9700.0 0.23 117804.0 -10500.0 -0.32 124604.0 -21744.988816951 -0.575880351681683 -0.3792 -0.5436 3623911 BCB05_000284 CC(C)N/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P20 mock treatment 169849.0 12600.0 0.3 125560.0 -2700.0 -0.08 139984.0 -6364.98881695099 -0.15984635060033 0.0366 0.1043 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P21 compound treatment 207870.0 50600.0 1.09 154412.0 26200.0 0.69 187848.0 41499.011183049 0.898714513185592 1.55 0.9835 3623913 BCB05_000285 CC(C)N(C)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P22 mock treatment 176195.0 18900.0 0.45 142015.0 13800.0 0.38 150995.0 4646.01118304901 0.112525507666163 0.542 0.9081 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P23 compound treatment 179045.0 21800.0 0.51 147283.0 19000.0 0.52 156798.0 10449.011183049 0.248425095472398 0.7353 0.9596 3623915 BCB05_000286 CC(C)/N=[N+](\[O-])/N(C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2414 P24 mock treatment 174662.0 17400.0 0.41 149629.0 21400.0 0.57 153842.0 7493.01118304901 0.179828003284016 0.6735 0.9231 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A01 mock treatment 116645.0 -40600.0 -1.16 106517.0 -21700.0 -0.69 123214.0 -23134.988816951 -0.615735843921214 -1.4204 -0.9597 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A02 mock treatment 142684.0 -14600.0 -0.38 125452.0 -2810.0 -0.08 137031.0 -9317.98881695099 -0.236349278811457 -0.4037 -0.8863 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A03 compound treatment 133091.0 -24200.0 -0.65 137369.0 9110.0 0.26 138823.0 -7525.98881695099 -0.189742351281438 -0.3378 -0.4661 3635560 CMLD6_000001 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A04 compound treatment 126788.0 -30500.0 -0.84 142999.0 14700.0 0.41 132019.0 -14329.988816951 -0.369769367575311 -0.4634 -0.4624 3635562 CMLD6_000002 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A05 compound treatment 175192.0 17900.0 0.42 173923.0 45700.0 1.13 167835.0 21486.011183049 0.493623278354604 1.184 0.9062 3635564 CMLD6_000003 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A06 compound treatment 131206.0 -26100.0 -0.71 135418.0 7160.0 0.2 140031.0 -6317.98881695099 -0.15864100096656 -0.3825 -0.5089 3635566 CMLD6_000004 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A07 compound treatment 139881.0 -17400.0 -0.46 136771.0 8510.0 0.24 153822.0 7473.01118304901 0.179359475230817 -0.0225 -0.0412 3635568 CMLD6_000005 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A08 compound treatment 152986.0 -4270.0 -0.11 152260.0 24000.0 0.64 158573.0 12224.011183049 0.289003724953077 0.4737 0.6671 3635570 CMLD6_000006 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A09 compound treatment 189752.0 32500.0 0.74 157482.0 29200.0 0.76 161422.0 15073.011183049 0.353198579728019 1.0714 0.9568 3635572 CMLD6_000007 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A10 compound treatment 138229.0 -19000.0 -0.5 156256.0 28000.0 0.74 128182.0 -18166.988816951 -0.475082753607912 -0.1405 -0.139 3635574 CMLD6_000008 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A11 compound treatment 231021.0 73800.0 1.5 163266.0 35000.0 0.9 171835.0 25486.011183049 0.578471187775999 1.7213 0.9329 3635576 CMLD6_000009 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A12 compound treatment 153661.0 -3600.0 -0.09 144954.0 16700.0 0.46 167334.0 20985.011183049 0.482850534756573 0.4897 0.7305 3635578 CMLD6_000010 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A13 compound treatment 109822.0 -47400.0 -1.39 94681.0 -33600.0 -1.12 109694.0 -36654.988816951 -1.025231075841 -2.0357 -0.9916 3635580 CMLD6_000011 C[C@@H]1[C@H]2[C@@H]([C@@H]3C[C@@H]4[C@H]([C@@H]5C3=C1C(=O)N6C(=O)O/C(=N\CCc7c[nH]c8ccccc78)/[C@]56Cc9ccccc9)C(=O)N(C4=O)c%10ccccc%10)C(=O)N(C2=O)c%11ccccc%11 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A14 compound treatment 100284.0 -57000.0 -1.72 131032.0 2770.0 0.08 109280.0 -37068.988816951 -1.03843320752586 -1.5485 -0.769 3635582 CMLD6_000012 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A15 compound treatment 126982.0 -30300.0 -0.83 136680.0 8420.0 0.24 138071.0 -8277.98881695099 -0.209231794747052 -0.4646 -0.5217 3635584 CMLD6_000013 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A16 compound treatment 144944.0 -12300.0 -0.32 145922.0 17700.0 0.48 148144.0 1795.01118304901 0.0438786237949557 0.1187 0.2051 3635586 CMLD6_000014 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A17 compound treatment 150744.0 -6520.0 -0.17 133734.0 5480.0 0.16 154834.0 8485.01118304901 0.202992180057489 0.1114 0.3653 3635588 CMLD6_000015 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A18 compound treatment 154991.0 -2270.0 -0.06 132130.0 3870.0 0.11 157540.0 11191.011183049 0.265443298975596 0.1843 0.6285 3635590 CMLD6_000016 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A19 compound treatment 186574.0 29300.0 0.67 130648.0 2390.0 0.07 200682.0 54333.011183049 1.13504499892488 1.0826 0.8198 3635592 CMLD6_000017 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A20 compound treatment 128145.0 -29100.0 -0.8 132840.0 4580.0 0.13 125563.0 -20785.988816951 -0.548612550040997 -0.7016 -0.7184 3635594 CMLD6_000018 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A21 compound treatment 175676.0 18400.0 0.43 142857.0 14600.0 0.4 159745.0 13396.011183049 0.31555012750068 0.6653 0.9915 3635596 CMLD6_000019 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A22 compound treatment 171846.0 14600.0 0.35 150463.0 22200.0 0.6 144378.0 -1970.98881695099 -0.0487793600255181 0.5166 0.7472 3635598 CMLD6_000020 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A23 mock treatment 197474.0 40200.0 0.89 138667.0 10400.0 0.29 155207.0 8858.01118304901 0.211664327743417 0.8062 0.8367 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 A24 mock treatment 188797.0 31500.0 0.72 132337.0 4080.0 0.12 157115.0 10766.011183049 0.255705423424981 0.6294 0.8165 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B01 mock treatment 121915.0 -35300.0 -0.99 102380.0 -25900.0 -0.83 121349.0 -24999.988816951 -0.669839637840403 -1.438 -0.9879 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B02 mock treatment 113941.0 -43300.0 -1.25 90906.0 -37400.0 -1.26 102590.0 -43758.988816951 -1.25769322012718 -2.1741 -1.0 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B03 compound treatment 168202.0 10900.0 0.26 143096.0 14800.0 0.41 146044.0 -304.988816950994 -0.0075067705032923 0.3837 0.7894 3635600 CMLD6_000021 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B04 compound treatment 125308.0 -32000.0 -0.88 96019.0 -32200.0 -1.06 115043.0 -31305.988816951 -0.858310178821176 -1.6205 -0.9952 3635602 CMLD6_000022 O=C(CC#N)NC(=O)NCC1CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B05 compound treatment 143687.0 -13600.0 -0.35 126996.0 -1260.0 -0.04 132442.0 -13906.988816951 -0.358330496938637 -0.4321 -0.8564 3635603 CMLD6_000023 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(F)ccc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B06 compound treatment 146359.0 -10900.0 -0.28 165246.0 37000.0 0.94 141529.0 -4819.98881695099 -0.120421972772978 0.3129 0.3154 1042488 CMLD6_000024 Nc1cc(=O)[nH]c(=O)n1Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B07 compound treatment 148607.0 -8650.0 -0.22 186329.0 58100.0 1.39 158836.0 12487.011183049 0.294977787758191 0.8428 0.5874 3635605 CMLD6_000025 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(C)s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B08 compound treatment 155572.0 -1690.0 -0.04 125618.0 -2640.0 -0.08 138338.0 -8010.98881695099 -0.202300662940092 -0.1859 -0.8424 3635607 CMLD6_000026 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B09 compound treatment 158502.0 1240.0 0.03 131765.0 3510.0 0.1 151966.0 5617.01118304901 0.135618102566794 0.1541 0.8982 3635609 CMLD6_000027 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B10 compound treatment 162622.0 5360.0 0.13 147181.0 18900.0 0.51 144979.0 -1369.98881695099 -0.0338382406793051 0.3526 0.6644 3635611 CMLD6_000028 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B11 compound treatment 184296.0 27000.0 0.62 187320.0 59100.0 1.41 178471.0 32122.011183049 0.714833469248896 1.5842 0.9341 3635613 CMLD6_000029 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B12 mock treatment 172665.0 15400.0 0.37 136842.0 8580.0 0.24 177001.0 30652.011183049 0.685086778711198 0.7468 0.9176 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B13 compound treatment 130363.0 -26900.0 -0.73 129420.0 1160.0 0.03 124784.0 -21564.988816951 -0.570748098230143 -0.7323 -0.7889 3635614 CMLD6_000030 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(CC5CC5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B14 mock treatment 122110.0 -35200.0 -0.98 98618.0 -29600.0 -0.97 107723.0 -38625.988816951 -1.08845917808063 -1.7548 -0.9986 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B15 compound treatment 161620.0 4360.0 0.11 138718.0 10500.0 0.29 137552.0 -8796.98881695099 -0.22274056108164 0.1021 0.2666 3635615 CMLD6_000031 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B16 mock treatment 115201.0 -42100.0 -1.2 85154.0 -43100.0 -1.49 111358.0 -34990.988816951 -0.972583316291618 -2.1196 -0.9852 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B17 compound treatment 129440.0 -27800.0 -0.76 105505.0 -22800.0 -0.72 117830.0 -28518.988816951 -0.773938869734876 -1.3017 -0.9996 3635616 CMLD6_000032 COC(=O)CC1Oc2cc3oc4CC(C)(C)CC(=O)c4c3cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B18 mock treatment 136858.0 -20400.0 -0.54 129404.0 1150.0 0.03 137691.0 -8657.98881695099 -0.219117948324201 -0.4208 -0.7177 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B19 compound treatment 152061.0 -5200.0 -0.13 124269.0 -3990.0 -0.12 136576.0 -9772.98881695099 -0.248273512885825 -0.2873 -0.9429 3635617 CMLD6_000033 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B20 mock treatment 137636.0 -19600.0 -0.52 105777.0 -22500.0 -0.71 118777.0 -27571.988816951 -0.7456615329394 -1.1427 -0.9889 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B21 compound treatment 167344.0 10100.0 0.24 135144.0 6890.0 0.19 154083.0 7734.01118304901 0.185469067021448 0.3605 0.9925 1057869 CMLD6_000034 NC(=O)NCc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B22 mock treatment 147924.0 -9340.0 -0.24 111940.0 -16300.0 -0.5 131393.0 -14955.988816951 -0.386759450940068 -0.653 -0.9611 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B23 mock treatment 170013.0 12800.0 0.31 140790.0 12500.0 0.35 157432.0 11083.011183049 0.262971204877491 0.5292 0.9937 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 B24 mock treatment 178918.0 21700.0 0.51 137250.0 8990.0 0.25 171645.0 25296.011183049 0.574487005359536 0.7701 0.9547 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C01 mock treatment 155713.0 -1550.0 -0.04 111140.0 -17100.0 -0.53 136047.0 -10301.988816951 -0.26218357570579 -0.4803 -0.8094 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C02 mock treatment 156975.0 -286.0 -0.01 119762.0 -8500.0 -0.25 134140.0 -12208.988816951 -0.312747471130139 -0.3317 -0.8223 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C03 compound treatment 178647.0 21400.0 0.5 153406.0 25100.0 0.67 156924.0 10575.011183049 0.251320598355999 0.8196 0.9405 3635619 CMLD6_000035 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C04 compound treatment 157085.0 -176.0 0.0 111449.0 -16800.0 -0.52 130503.0 -15845.988816951 -0.411042215378835 -0.5405 -0.8147 3635621 CMLD6_000036 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C05 compound treatment 172747.0 15500.0 0.37 144079.0 15800.0 0.43 160929.0 14580.011183049 0.342171580232121 0.6609 0.995 3635623 CMLD6_000037 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCOC)/[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C06 compound treatment 124731.0 -32500.0 -0.9 131500.0 3240.0 0.09 132462.0 -13886.988816951 -0.357790480399086 -0.6732 -0.6911 3635625 CMLD6_000038 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C07 compound treatment 155948.0 -1310.0 -0.03 137830.0 9570.0 0.27 164403.0 18054.011183049 0.419162093578643 0.3779 0.7577 3635627 CMLD6_000039 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C08 compound treatment 170230.0 13000.0 0.31 142472.0 14200.0 0.39 152121.0 5772.01118304901 0.139291023913142 0.4863 0.9363 3635629 CMLD6_000040 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C09 compound treatment 165484.0 8220.0 0.2 148575.0 20300.0 0.55 161635.0 15286.011183049 0.35795233543128 0.6387 0.9329 3635631 CMLD6_000041 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C10 compound treatment 172327.0 15100.0 0.36 162779.0 34500.0 0.89 154913.0 8564.01118304901 0.204830625239817 0.8383 0.8559 3635633 CMLD6_000042 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C11 compound treatment 169538.0 12300.0 0.3 170177.0 41900.0 1.05 165662.0 19313.011183049 0.446659278015928 1.036 0.8773 3635635 CMLD6_000043 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C12 compound treatment 168228.0 11000.0 0.26 184522.0 56300.0 1.35 187603.0 41254.011183049 0.894035187054726 1.4489 0.8827 3635637 CMLD6_000044 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7ccc(cc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C13 compound treatment 151445.0 -5820.0 -0.15 117980.0 -10300.0 -0.31 146223.0 -125.988816950994 -0.00309917468639219 -0.2662 -0.7746 3635639 CMLD6_000045 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C3=O)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C14 compound treatment 128732.0 -28500.0 -0.78 104869.0 -23400.0 -0.74 115535.0 -30813.988816951 -0.843289249294638 -1.3668 -0.9987 3635641 CMLD6_000046 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C15 compound treatment 161008.0 3750.0 0.09 125242.0 -3020.0 -0.09 143269.0 -3079.98881695099 -0.0765059234436394 -0.0419 -0.2812 3635643 CMLD6_000047 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C16 compound treatment 155672.0 -1590.0 -0.04 112410.0 -15800.0 -0.49 132843.0 -13505.988816951 -0.347517407914993 -0.506 -0.8415 3635645 CMLD6_000048 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C17 compound treatment 178886.0 21600.0 0.51 138720.0 10500.0 0.29 163498.0 17149.011183049 0.39926454218481 0.6914 0.9769 3635647 CMLD6_000049 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C18 compound treatment 161458.0 4200.0 0.1 145958.0 17700.0 0.48 177520.0 31171.011183049 0.695618568153788 0.7395 0.8675 3635649 CMLD6_000050 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C19 compound treatment 179413.0 22200.0 0.52 135167.0 6910.0 0.2 157351.0 11002.011183049 0.261116029811922 0.5625 0.9193 3635651 CMLD6_000051 CCN1C(=O)[C@@H]2C[C@H]3[C@@H]4[C@H]([C@@H](C)C5=C3[C@@H]([C@@H]2C1=O)[C@]/6(C)N(C(=O)O\C6=N/CC7CC7)C5=O)C(=O)N(CC)C4=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C20 compound treatment 155594.0 -1670.0 -0.04 131823.0 3570.0 0.1 147364.0 1015.01118304901 0.0248749485457047 0.0492 0.435 3635653 CMLD6_000052 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C21 compound treatment 161041.0 3780.0 0.09 132951.0 4690.0 0.13 157704.0 11355.011183049 0.269194005051039 0.2865 0.9103 3635655 CMLD6_000053 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC5CC5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C22 compound treatment 145001.0 -12300.0 -0.32 131235.0 2980.0 0.09 132323.0 -14025.988816951 -0.361545140231872 -0.3428 -0.7013 3635657 CMLD6_000054 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C23 mock treatment 172069.0 14800.0 0.35 145249.0 17000.0 0.46 160967.0 14618.011183049 0.343022735030874 0.6698 0.9902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 C24 mock treatment 170404.0 13100.0 0.32 137624.0 9370.0 0.26 170782.0 24433.011183049 0.556333100520087 0.6548 0.9473 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D01 mock treatment 145219.0 -12000.0 -0.31 122981.0 -5280.0 -0.16 127320.0 -19028.988816951 -0.499133810290743 -0.5584 -0.9171 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D02 mock treatment 146018.0 -11200.0 -0.29 118810.0 -9450.0 -0.28 146121.0 -227.988816950994 -0.00561013077214561 -0.335 -0.8243 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D03 compound treatment 171497.0 14200.0 0.34 129744.0 1490.0 0.04 144244.0 -2104.98881695099 -0.0521187504363579 0.1912 0.551 3635659 CMLD6_000055 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D04 compound treatment 145075.0 -12200.0 -0.32 144931.0 16700.0 0.46 146874.0 525.011183049006 0.0128871230793047 0.0882 0.1591 3635661 CMLD6_000056 CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D05 compound treatment 201537.0 44300.0 0.97 162020.0 33800.0 0.87 164051.0 17702.011183049 0.411436113494768 1.3022 0.951 3635663 CMLD6_000057 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(OC)cc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D06 compound treatment 157183.0 -77.6 0.0 137998.0 9740.0 0.27 162463.0 16114.011183049 0.376372150916117 0.3737 0.8039 3635665 CMLD6_000058 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D07 compound treatment 172961.0 15700.0 0.37 172303.0 44000.0 1.1 165627.0 19278.011183049 0.445897726419754 1.1074 0.8909 3635667 CMLD6_000059 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D08 compound treatment 172846.0 15600.0 0.37 131697.0 3440.0 0.1 145835.0 -513.988816950994 -0.0126596304871318 0.2639 0.6868 3635669 CMLD6_000060 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D09 compound treatment 186754.0 29500.0 0.68 148328.0 20100.0 0.54 161796.0 15447.011183049 0.361541379228005 0.9114 0.9715 3635671 CMLD6_000061 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccc(C)cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D10 compound treatment 171461.0 14200.0 0.34 172188.0 43900.0 1.1 159436.0 13087.011183049 0.308570019269688 1.0069 0.8475 3635672 CMLD6_000062 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D11 compound treatment 230752.0 73500.0 1.5 167454.0 39200.0 0.99 243178.0 96829.011183049 1.81179175762773 2.485 0.9734 3635673 CMLD6_000063 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(Cc4ccccc4)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D12 mock treatment 167746.0 10500.0 0.25 154406.0 26100.0 0.69 176468.0 30119.011183049 0.674237305210783 0.9349 0.9362 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D13 compound treatment 140066.0 -17200.0 -0.45 153799.0 25500.0 0.68 134885.0 -11463.988816951 -0.292915268314393 -0.0397 -0.0459 3635674 CMLD6_000064 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D14 mock treatment 156164.0 -1100.0 -0.03 126565.0 -1690.0 -0.05 138347.0 -8001.98881695099 -0.20206724722666 -0.1611 -0.7675 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D15 compound treatment 144190.0 -13100.0 -0.34 133752.0 5490.0 0.16 129980.0 -16368.988816951 -0.425382120932734 -0.3514 -0.6206 1364812 CMLD6_000065 Oc1cc2oc3c(c(=O)oc4ccccc34)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D16 mock treatment 132419.0 -24800.0 -0.67 114011.0 -14200.0 -0.44 128324.0 -18024.988816951 -0.471134727705874 -0.9114 -0.9813 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D17 compound treatment 170295.0 13000.0 0.31 123033.0 -5220.0 -0.15 142040.0 -4308.98881695099 -0.10747196566351 0.0292 0.08 3635675 CMLD6_000066 CC(NC(=O)c1ccccc1)C(=O)OC(C)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D18 mock treatment 151809.0 -5450.0 -0.14 123298.0 -4960.0 -0.15 143871.0 -2477.98881695099 -0.0614298157441012 -0.2 -0.949 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D19 compound treatment 140114.0 -17100.0 -0.45 110138.0 -18100.0 -0.56 125510.0 -20838.988816951 -0.550114676846506 -0.904 -0.9954 3635676 CMLD6_000067 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D20 mock treatment 172559.0 15300.0 0.36 124707.0 -3550.0 -0.1 153379.0 7030.01118304901 0.168966219356255 0.2477 0.5967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D21 compound treatment 193401.0 36100.0 0.81 164777.0 36500.0 0.93 166503.0 20154.011183049 0.464909321451639 1.2761 0.9656 3635678 CMLD6_000068 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D22 mock treatment 169171.0 11900.0 0.29 158443.0 30200.0 0.79 160958.0 14609.011183049 0.342821163931373 0.8181 0.9035 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D23 mock treatment 197767.0 40500.0 0.9 175191.0 46900.0 1.16 195706.0 49357.011183049 1.04541456966947 1.7926 0.9947 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 D24 mock treatment 169030.0 11800.0 0.28 139450.0 11200.0 0.31 161533.0 15184.011183049 0.355676673901521 0.549 0.9956 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E01 mock treatment 115414.0 -41800.0 -1.2 102771.0 -25500.0 -0.82 118164.0 -28184.988816951 -0.763943270499122 -1.6049 -0.979 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E02 mock treatment 136265.0 -21000.0 -0.56 133843.0 5590.0 0.16 133579.0 -12769.988816951 -0.327748638732877 -0.4207 -0.63 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E03 compound treatment 136359.0 -20900.0 -0.56 134199.0 5940.0 0.17 140518.0 -5830.98881695099 -0.146173886104859 -0.3086 -0.5142 3635680 CMLD6_000069 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E04 compound treatment 1066004.0 909000.0 6.23 139272.0 11000.0 0.31 121894.0 -24454.988816951 -0.653953890413266 3.3955 0.5416 3635682 CMLD6_000070 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E05 compound treatment 148398.0 -8860.0 -0.23 129036.0 778.0 0.02 151893.0 5544.01118304901 0.133887007492363 -0.0409 -0.1544 3635684 CMLD6_000071 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E06 compound treatment 130714.0 -26500.0 -0.72 124771.0 -3490.0 -0.1 135333.0 -11015.988816951 -0.281037982213646 -0.6376 -0.817 3635686 CMLD6_000072 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E07 compound treatment 127633.0 -29600.0 -0.81 125260.0 -3000.0 -0.09 142587.0 -3761.98881695099 -0.093658420836364 -0.5742 -0.6977 3635688 CMLD6_000073 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E08 compound treatment 146615.0 -10600.0 -0.27 145183.0 16900.0 0.46 146580.0 231.011183049006 0.00567595105712834 0.1116 0.2076 3635690 CMLD6_000074 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E09 compound treatment 162288.0 5030.0 0.12 136806.0 8550.0 0.24 143061.0 -3287.98881695099 -0.0817289506947889 0.1629 0.577 3635692 CMLD6_000075 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E10 compound treatment 175746.0 18500.0 0.44 150902.0 22600.0 0.61 150112.0 3763.01118304901 0.0913998520268184 0.6547 0.8701 3635694 CMLD6_000076 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E11 compound treatment 187546.0 30300.0 0.69 143825.0 15600.0 0.43 154452.0 8103.01118304901 0.194089433165896 0.758 0.9069 3635696 CMLD6_000077 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCc5c[nH]c6ccccc56)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E12 compound treatment 188586.0 31300.0 0.71 140094.0 11800.0 0.33 160057.0 13708.011183049 0.322584337383212 0.7881 0.928 3635698 CMLD6_000078 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E13 compound treatment 112468.0 -44800.0 -1.3 92299.0 -36000.0 -1.21 113660.0 -32688.988816951 -0.900828959708849 -1.965 -0.9891 3635700 CMLD6_000079 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E14 compound treatment 106723.0 -50500.0 -1.49 120957.0 -7300.0 -0.22 102456.0 -43892.988816951 -1.26220228326348 -1.7162 -0.8726 3635702 CMLD6_000080 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E15 compound treatment 147454.0 -9810.0 -0.25 142676.0 14400.0 0.4 139276.0 -7072.98881695099 -0.178049690776884 -0.0191 -0.038 3635704 CMLD6_000081 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(CC(=O)OC)C5=O)[C@@H]7[C@H]([C@H]3C)C(=O)N(CC(=O)OC)C7=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E16 compound treatment 133783.0 -23500.0 -0.63 143602.0 15300.0 0.42 136434.0 -9914.98881695099 -0.252002485193985 -0.2666 -0.3335 3635706 CMLD6_000082 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E17 compound treatment 143641.0 -13600.0 -0.35 132283.0 4030.0 0.12 148391.0 2042.01118304901 0.0498763319938494 -0.1094 -0.291 3635708 CMLD6_000083 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E18 compound treatment 153784.0 -3480.0 -0.09 131975.0 3720.0 0.11 158204.0 11855.011183049 0.280605220008899 0.1728 0.5528 3635710 CMLD6_000084 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E19 compound treatment 143560.0 -13700.0 -0.36 126447.0 -1810.0 -0.05 151880.0 5531.01118304901 0.133578645072137 -0.1594 -0.4144 3635712 CMLD6_000085 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E20 compound treatment 133902.0 -23400.0 -0.63 137836.0 9580.0 0.27 131868.0 -14480.988816951 -0.373860868324614 -0.4232 -0.5438 3635714 CMLD6_000086 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E21 compound treatment 156300.0 -961.0 -0.02 134119.0 5860.0 0.17 149591.0 3242.01118304901 0.0788782911380015 0.1278 0.6878 3635716 CMLD6_000087 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E22 compound treatment 166683.0 9420.0 0.23 145121.0 16900.0 0.46 142443.0 -3905.98881695099 -0.0972900162466747 0.3416 0.6529 3635718 CMLD6_000088 Clc1ccc(cn1)C2[C@H]3CN([C@H](c4ccccc4)C53CC2(C5)c6ccc(C#N)cc6)P(=O)(c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E23 mock treatment 173080.0 15800.0 0.38 143739.0 15500.0 0.42 149454.0 3105.01118304901 0.0755786487158677 0.5062 0.8841 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 E24 mock treatment 162916.0 5660.0 0.14 133137.0 4880.0 0.14 157945.0 11596.011183049 0.274698691461067 0.319 0.9445 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F01 mock treatment 125148.0 -32100.0 -0.89 110873.0 -17400.0 -0.54 126609.0 -19739.988816951 -0.519082118888225 -1.1243 -0.9676 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F02 mock treatment 125940.0 -31300.0 -0.86 108279.0 -20000.0 -0.63 118534.0 -27814.988816951 -0.752898811283049 -1.2956 -0.9917 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F03 compound treatment 142416.0 -14800.0 -0.39 148590.0 20300.0 0.55 138074.0 -8274.98881695099 -0.20915384730561 -0.028 -0.0398 3635720 CMLD6_000089 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F04 compound treatment 139231.0 -18000.0 -0.48 114105.0 -14200.0 -0.43 125447.0 -20901.988816951 -0.55190096006216 -0.8439 -0.995 3635722 CMLD6_000090 Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F05 compound treatment 146920.0 -10300.0 -0.27 120888.0 -7370.0 -0.22 127139.0 -19209.988816951 -0.504202568242494 -0.5719 -0.9357 3635723 CMLD6_000091 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F06 compound treatment 139626.0 -17600.0 -0.46 136910.0 8650.0 0.24 146356.0 7.01118304900592 1.72391511381122E-4 -0.1279 -0.2437 3635725 CMLD6_000092 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F07 compound treatment 164663.0 7400.0 0.18 137307.0 9050.0 0.25 149140.0 2791.01118304901 0.0680048930050123 0.2902 0.9096 3635727 CMLD6_000093 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1C/C=C/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F08 compound treatment 154401.0 -2860.0 -0.07 124773.0 -3480.0 -0.1 137011.0 -9337.98881695099 -0.236872646396623 -0.2375 -0.8863 3635607 CMLD6_000094 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F09 compound treatment 164383.0 7120.0 0.17 151641.0 23400.0 0.62 154611.0 8262.01118304901 0.19779765691643 0.575 0.8487 3635729 CMLD6_000095 COC(=O)CC1Oc2cc3oc4c(c(=O)oc5ccccc45)c3cc2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F10 compound treatment 145396.0 -11900.0 -0.31 131262.0 3000.0 0.09 139865.0 -6483.98881695099 -0.162899895563409 -0.2216 -0.6186 3635730 CMLD6_000096 CCCN1[C@@H](C[C@@H]2CC[C@@H](O)C[C@@H]21)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F11 compound treatment 184034.0 26800.0 0.62 175046.0 46800.0 1.16 173636.0 27287.011183049 0.61601283118733 1.3801 0.9526 3635732 CMLD6_000097 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F12 mock treatment 185483.0 28200.0 0.65 136318.0 8060.0 0.23 182957.0 36608.011183049 0.80404669083051 0.9696 0.9169 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F13 compound treatment 165242.0 7980.0 0.19 137233.0 8980.0 0.25 145205.0 -1143.98881695099 -0.0282350896040073 0.2414 0.7556 3635733 CMLD6_000098 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F14 mock treatment 131121.0 -26100.0 -0.71 109576.0 -18700.0 -0.58 120308.0 -26040.988816951 -0.700357486455757 -1.1502 -0.9963 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F15 compound treatment 145840.0 -11400.0 -0.3 148233.0 20000.0 0.54 143240.0 -3108.98881695099 -0.0772337014766702 0.0965 0.1557 3635734 CMLD6_000099 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F16 mock treatment 139588.0 -17700.0 -0.47 99559.0 -28700.0 -0.93 116835.0 -29513.988816951 -0.803861859132005 -1.2723 -0.9658 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F17 compound treatment 156005.0 -1260.0 -0.03 129859.0 1600.0 0.05 146320.0 -28.9888169509941 -7.12863443443648E-4 0.0081 0.1451 3635735 CMLD6_000100 OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F18 mock treatment 131450.0 -25800.0 -0.7 121121.0 -7140.0 -0.21 130054.0 -16294.988816951 -0.423349968320184 -0.7709 -0.9128 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F19 compound treatment 141701.0 -15600.0 -0.41 115719.0 -12500.0 -0.38 135431.0 -10917.988816951 -0.278444674670239 -0.6165 -0.9879 3635736 CMLD6_000101 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(C)s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F20 mock treatment 158090.0 829.0 0.02 122511.0 -5750.0 -0.17 144919.0 -1429.98881695099 -0.0353272056283356 -0.1069 -0.6098 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F21 compound treatment 199834.0 42600.0 0.94 175339.0 47100.0 1.16 184444.0 38095.011183049 0.833110130020376 1.6953 0.9903 3635738 CMLD6_000102 OC(=O)c1cc(nc2ccccc12)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F22 mock treatment 141968.0 -15300.0 -0.4 109800.0 -18500.0 -0.58 139176.0 -7172.98881695099 -0.180627782188706 -0.6677 -0.9222 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F23 mock treatment 165446.0 8190.0 0.2 137667.0 9410.0 0.26 155560.0 9211.01118304901 0.219852577475941 0.3943 0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 F24 mock treatment 210674.0 53400.0 1.15 137134.0 8880.0 0.25 217850.0 71501.011183049 1.42642264380406 1.6295 0.8822 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G01 mock treatment 156085.0 -1180.0 -0.03 119043.0 -9210.0 -0.28 146863.0 514.011183049006 0.0126175672902178 -0.1696 -0.6083 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G02 mock treatment 167892.0 10600.0 0.26 122263.0 -5990.0 -0.18 144884.0 -1464.98881695099 -0.0361960406117803 0.0246 0.0783 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G03 compound treatment 152674.0 -4590.0 -0.12 123886.0 -4370.0 -0.13 144580.0 -1768.98881695099 -0.0437509380488895 -0.1667 -0.9318 3635739 CMLD6_000103 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G04 compound treatment 161637.0 4380.0 0.11 98335.0 -29900.0 -0.98 140510.0 -5838.98881695099 -0.146378355847964 -0.5873 -0.5901 3635741 CMLD6_000104 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7ccc(cc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G05 compound treatment 167975.0 10700.0 0.26 130453.0 2200.0 0.06 154915.0 8566.01118304901 0.204877156169309 0.3042 0.9051 3635743 CMLD6_000105 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G06 compound treatment 134794.0 -22500.0 -0.6 128285.0 27.3 0.0 140332.0 -6016.98881695099 -0.150930645936852 -0.4341 -0.6997 3635745 CMLD6_000106 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G07 compound treatment 169503.0 12200.0 0.29 124493.0 -3760.0 -0.11 133661.0 -12687.988816951 -0.325552340633897 -0.082 -0.1811 3635747 CMLD6_000107 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G08 compound treatment 159201.0 1940.0 0.05 132487.0 4230.0 0.12 156542.0 10193.011183049 0.24253506575444 0.2376 0.8632 3635749 CMLD6_000108 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G09 compound treatment 164688.0 7430.0 0.18 125149.0 -3110.0 -0.09 140097.0 -6251.98881695099 -0.156949024492864 -0.0387 -0.151 3635751 CMLD6_000109 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G10 compound treatment 146306.0 -11000.0 -0.28 144004.0 15700.0 0.43 140627.0 -5721.98881695099 -0.143389078026475 0.0032 0.006 3635753 CMLD6_000110 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G11 compound treatment 170471.0 13200.0 0.32 173390.0 45100.0 1.12 171545.0 25196.011183049 0.572388242102501 1.161 0.8941 3635755 CMLD6_000111 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G12 compound treatment 163431.0 6170.0 0.15 136651.0 8390.0 0.24 153288.0 6939.01118304901 0.166827615951698 0.3199 0.9805 3635757 CMLD6_000112 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G13 compound treatment 158947.0 1690.0 0.04 124870.0 -3390.0 -0.1 150536.0 4187.01118304901 0.101559033833419 0.0253 0.1706 3635759 CMLD6_000113 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G14 compound treatment 138573.0 -18700.0 -0.49 119357.0 -8900.0 -0.27 122608.0 -23740.988816951 -0.633236353249633 -0.8053 -0.9512 3635761 CMLD6_000114 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G15 compound treatment 147872.0 -9390.0 -0.24 124929.0 -3330.0 -0.1 145207.0 -1141.98881695099 -0.028185541434412 -0.212 -0.8099 3635763 CMLD6_000115 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G16 compound treatment 162873.0 5610.0 0.14 117041.0 -11200.0 -0.34 143708.0 -2640.98881695099 -0.0655059491367296 -0.1546 -0.415 3635765 CMLD6_000116 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G17 compound treatment 178768.0 21500.0 0.5 130611.0 2350.0 0.07 154472.0 8123.01118304901 0.194556082868806 0.4421 0.8127 3635767 CMLD6_000117 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(Cc5ccccc5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G18 compound treatment 118575.0 -38700.0 -1.09 127963.0 -295.0 -0.01 127473.0 -18875.988816951 -0.49485421598756 -0.9228 -0.768 3635769 CMLD6_000118 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G19 compound treatment 157622.0 361.0 0.01 125604.0 -2650.0 -0.08 145198.0 -1150.98881695099 -0.0284085133384692 -0.0561 -0.6736 3635771 CMLD6_000119 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G20 compound treatment 146617.0 -10600.0 -0.27 137133.0 8880.0 0.25 156056.0 9707.01118304901 0.231326944105223 0.1191 0.2725 3635773 CMLD6_000120 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G21 compound treatment 115136.0 -42100.0 -1.21 80205.0 -48100.0 -1.7 116918.0 -29430.988816951 -0.801357391367218 -2.1431 -0.9583 3635775 CMLD6_000121 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G22 compound treatment 124002.0 -33300.0 -0.92 131651.0 3390.0 0.1 115181.0 -31167.988816951 -0.854091460649422 -0.9703 -0.7689 3635777 CMLD6_000122 COC(=O)c1cccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G23 mock treatment 163744.0 6480.0 0.16 144722.0 16500.0 0.45 166172.0 19823.011183049 0.457737683971295 0.6158 0.9311 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 G24 mock treatment 168277.0 11000.0 0.27 135723.0 7470.0 0.21 173772.0 27423.011183049 0.618831372686443 0.6325 0.8962 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H01 mock treatment 138468.0 -18800.0 -0.5 107857.0 -20400.0 -0.64 121389.0 -24959.988816951 -0.668671583777113 -1.0434 -0.9923 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H02 mock treatment 166804.0 9540.0 0.23 131846.0 3590.0 0.1 137529.0 -8819.98881695099 -0.223340315425514 0.0639 0.1894 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H03 compound treatment 188036.0 30800.0 0.7 136993.0 8740.0 0.25 122735.0 -23613.988816951 -0.629562441199893 0.1835 0.1884 3635778 CMLD6_000123 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H04 compound treatment 163587.0 6330.0 0.15 200875.0 72600.0 1.66 137179.0 -9169.98881695099 -0.23247856762958 0.914 0.5427 3635780 CMLD6_000124 Nc1cc(=O)[nH]c(=O)n1CC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H05 compound treatment 179290.0 22000.0 0.51 134354.0 6100.0 0.17 156722.0 10373.011183049 0.24667748722099 0.5396 0.9044 3635781 CMLD6_000125 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H06 compound treatment 161568.0 4310.0 0.11 123894.0 -4360.0 -0.13 146830.0 481.011183049006 0.0118087834300532 -0.0063 -0.0377 3635782 CMLD6_000126 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H07 compound treatment 153607.0 -3650.0 -0.09 120319.0 -7940.0 -0.24 156509.0 10160.011183049 0.241775110435175 -0.0507 -0.1445 3635784 CMLD6_000127 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(F)ccc3F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H08 compound treatment 164187.0 6930.0 0.17 127559.0 -699.0 -0.02 129261.0 -17087.988816951 -0.44518176125453 -0.1711 -0.3589 3635785 CMLD6_000128 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H09 compound treatment 204062.0 46800.0 1.02 174363.0 46100.0 1.14 180742.0 34393.011183049 0.76028817737249 1.6886 0.9869 3635787 CMLD6_000129 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H10 compound treatment 162095.0 4830.0 0.12 139195.0 10900.0 0.3 158623.0 12274.011183049 0.290140237429901 0.4122 0.9424 3635788 CMLD6_000130 COC(=O)[C@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3c(F)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H11 compound treatment 239055.0 81800.0 1.64 223004.0 94700.0 2.04 224042.0 77693.011183049 1.52523020440183 3.0007 0.9921 3635789 CMLD6_000131 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(CC4CC4)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H12 mock treatment 166285.0 9020.0 0.22 151221.0 23000.0 0.61 165527.0 19178.011183049 0.443720964874988 0.7371 0.9348 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H13 compound treatment 146459.0 -10800.0 -0.28 157172.0 28900.0 0.76 139504.0 -6844.98881695099 -0.172178130377114 0.1771 0.2146 3635790 CMLD6_000132 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H14 mock treatment 166839.0 9580.0 0.23 122339.0 -5920.0 -0.18 148068.0 1719.01118304901 0.0420312325015035 0.0569 0.1933 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H15 compound treatment 132968.0 -24300.0 -0.65 143275.0 15000.0 0.41 133893.0 -12455.988816951 -0.31934513291965 -0.324 -0.3871 3635791 CMLD6_000133 Cc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H16 mock treatment 155170.0 -2090.0 -0.05 120754.0 -7500.0 -0.22 138021.0 -8327.98881695099 -0.210531151762798 -0.2812 -0.9016 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H17 compound treatment 148059.0 -9200.0 -0.24 110231.0 -18000.0 -0.56 124854.0 -21494.988816951 -0.568753999947257 -0.7887 -0.9466 3635792 CMLD6_000134 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H18 mock treatment 159514.0 2250.0 0.06 114731.0 -13500.0 -0.41 136449.0 -9899.98881695099 -0.251608409365527 -0.3518 -0.722 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H19 compound treatment 165736.0 8480.0 0.21 120325.0 -7930.0 -0.24 140104.0 -6244.98881695099 -0.156769616423109 -0.1085 -0.309 3635793 CMLD6_000135 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H20 mock treatment 127824.0 -29400.0 -0.81 123079.0 -5180.0 -0.15 119427.0 -26921.988816951 -0.726365555030282 -0.9738 -0.8881 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H21 compound treatment 178535.0 21300.0 0.5 121995.0 -6260.0 -0.19 151022.0 4673.01118304901 0.113169583446593 0.2456 0.4516 1260538 CMLD6_000136 OC(=O)c1cc(nc2ccccc12)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H22 mock treatment 173608.0 16300.0 0.39 152828.0 24600.0 0.65 156300.0 9951.01118304901 0.236958375244364 0.7382 0.9273 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H23 mock treatment 183646.0 26400.0 0.61 163549.0 35300.0 0.91 178934.0 32585.011183049 0.724149608577014 1.2925 0.9869 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 H24 mock treatment 156722.0 -539.0 -0.01 135779.0 7520.0 0.21 154772.0 8423.01118304901 0.201548702527004 0.2312 0.7888 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I01 mock treatment 102937.0 -54300.0 -1.63 89626.0 -38600.0 -1.31 105584.0 -40764.988816951 -1.15816537319347 -2.3656 -0.99 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I02 mock treatment 139258.0 -18000.0 -0.48 124086.0 -4170.0 -0.12 135213.0 -11135.988816951 -0.284215828633233 -0.5095 -0.8982 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I03 compound treatment 137201.0 -20100.0 -0.53 137008.0 8750.0 0.25 139894.0 -6454.98881695099 -0.162155529332916 -0.2594 -0.4259 3635795 CMLD6_000137 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I04 compound treatment 126439.0 -30800.0 -0.85 123867.0 -4390.0 -0.13 125123.0 -21225.988816951 -0.561100212559564 -0.8889 -0.8665 3635797 CMLD6_000138 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I05 compound treatment 148155.0 -9110.0 -0.23 126071.0 -2190.0 -0.06 140759.0 -5589.98881695099 -0.140019371917929 -0.2527 -0.9031 3635799 CMLD6_000139 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I06 compound treatment 142427.0 -14800.0 -0.39 125138.0 -3120.0 -0.09 141103.0 -5245.98881695099 -0.131251695907479 -0.3524 -0.8405 3635801 CMLD6_000140 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I07 compound treatment 150328.0 -6930.0 -0.18 131282.0 3020.0 0.09 158459.0 12110.011183049 0.286411142284048 0.1135 0.3265 3635803 CMLD6_000141 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C3=O)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I08 compound treatment 132183.0 -25100.0 -0.68 131072.0 2810.0 0.08 128332.0 -18016.988816951 -0.470912420954144 -0.6164 -0.7435 3635805 CMLD6_000142 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I09 compound treatment 176491.0 19200.0 0.45 138551.0 10300.0 0.29 152797.0 6448.01118304901 0.155267046111026 0.5174 0.9259 3635807 CMLD6_000143 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC(=O)OC)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I10 compound treatment 167539.0 10300.0 0.25 152350.0 24100.0 0.64 147664.0 1315.01118304901 0.0321955054421975 0.5326 0.7731 3635809 CMLD6_000144 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I11 compound treatment 158648.0 1390.0 0.03 151576.0 23300.0 0.62 149465.0 3116.01118304901 0.0758436917497593 0.4232 0.6736 3635811 CMLD6_000145 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I12 compound treatment 159682.0 2420.0 0.06 157511.0 29300.0 0.77 157727.0 11378.011183049 0.269719709064015 0.6324 0.7769 3635813 CMLD6_000146 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I13 compound treatment 97567.0 -59700.0 -1.82 90025.0 -38200.0 -1.3 103603.0 -42745.988816951 -1.22375856402678 -2.5083 -0.9834 3635815 CMLD6_000147 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I14 compound treatment 110093.0 -47200.0 -1.38 110922.0 -17300.0 -0.54 113748.0 -32600.988816951 -0.898110429956965 -1.6236 -0.9391 3635817 CMLD6_000148 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I15 compound treatment 138798.0 -18500.0 -0.49 126789.0 -1470.0 -0.04 135960.0 -10388.988816951 -0.264476047935821 -0.4592 -0.8248 3635819 CMLD6_000149 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I16 compound treatment 139300.0 -18000.0 -0.47 134204.0 5950.0 0.17 142703.0 -3645.98881695099 -0.0907354978418294 -0.2286 -0.4471 3635821 CMLD6_000150 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I17 compound treatment 135251.0 -22000.0 -0.59 118662.0 -9600.0 -0.29 144357.0 -1991.98881695099 -0.0493025019299464 -0.5351 -0.8138 3635823 CMLD6_000151 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I18 compound treatment 138523.0 -18700.0 -0.5 129500.0 1240.0 0.04 147987.0 1638.01118304901 0.0400612945612886 -0.2424 -0.4861 3635825 CMLD6_000152 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I19 compound treatment 151010.0 -6250.0 -0.16 132165.0 3910.0 0.11 158581.0 12232.011183049 0.289185590918128 0.1397 0.4011 3635827 CMLD6_000153 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I20 compound treatment 138014.0 -19200.0 -0.51 126663.0 -1590.0 -0.05 133525.0 -12823.988816951 -0.329195658614948 -0.5115 -0.84 3635829 CMLD6_000154 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I21 compound treatment 155558.0 -1700.0 -0.04 133094.0 4840.0 0.14 148288.0 1939.01118304901 0.0473764362537621 0.0823 0.5418 3635831 CMLD6_000155 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OC(=O)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I22 compound treatment 144574.0 -12700.0 -0.33 134253.0 6000.0 0.17 128451.0 -17897.988816951 -0.467607083140895 -0.3618 -0.6063 3635833 CMLD6_000156 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I23 mock treatment 156300.0 -961.0 -0.02 136635.0 8380.0 0.24 152869.0 6520.01118304901 0.156964557303949 0.2129 0.7489 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 I24 mock treatment 163101.0 5840.0 0.14 141224.0 13000.0 0.36 163547.0 17198.011183049 0.400344712333355 0.521 0.9364 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J01 mock treatment 142652.0 -14600.0 -0.38 123413.0 -4840.0 -0.14 130442.0 -15906.988816951 -0.412712054483514 -0.5412 -0.9332 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J02 mock treatment 132505.0 -24800.0 -0.67 112250.0 -16000.0 -0.49 126326.0 -20022.988816951 -0.527050114319897 -0.9754 -0.9912 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J03 compound treatment 144855.0 -12400.0 -0.32 123581.0 -4680.0 -0.14 132671.0 -13677.988816951 -0.352151772037988 -0.4688 -0.9441 3635834 CMLD6_000157 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J04 compound treatment 141053.0 -16200.0 -0.43 133183.0 4930.0 0.14 129382.0 -16966.988816951 -0.441842721496914 -0.4196 -0.667 3635836 CMLD6_000158 Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J05 compound treatment 150560.0 -6700.0 -0.17 128508.0 250.0 0.01 133144.0 -13204.988816951 -0.339420499552365 -0.2903 -0.764 3635837 CMLD6_000159 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J06 compound treatment 148175.0 -9090.0 -0.23 111560.0 -16700.0 -0.52 124763.0 -21585.988816951 -0.571346521764191 -0.763 -0.9477 3635838 CMLD6_000160 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J07 compound treatment 166210.0 8950.0 0.22 135150.0 6890.0 0.2 148430.0 2081.01118304901 0.0508224569580635 0.2674 0.9022 3635840 CMLD6_000161 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(OC)cc(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J08 compound treatment 154363.0 -2900.0 -0.07 124481.0 -3780.0 -0.11 143636.0 -2712.98881695099 -0.0673078515082594 -0.1452 -0.974 3635841 CMLD6_000162 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC(=O)OC)C(=O)[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J09 compound treatment 185019.0 27800.0 0.64 189095.0 60800.0 1.44 167981.0 21632.011183049 0.496756469732835 1.4871 0.9001 3635843 CMLD6_000163 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(N)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J10 compound treatment 175246.0 18000.0 0.43 143645.0 15400.0 0.42 160177.0 13828.011183049 0.325286154963999 0.6772 0.993 3635844 CMLD6_000164 CCCN1[C@@H](C[C@]2(O)[C@H]1C[C@H](O)[C@H](O)[C@@H]2O)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J11 compound treatment 175473.0 18200.0 0.43 168143.0 39900.0 1.01 169782.0 23433.011183049 0.535179002458828 1.1395 0.9342 3635846 CMLD6_000165 Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J12 mock treatment 243345.0 86100.0 1.7 135798.0 7540.0 0.21 254899.0 108550.011183049 1.97455783946197 2.2466 0.8586 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J13 compound treatment 147237.0 -10000.0 -0.26 121762.0 -6500.0 -0.19 140054.0 -6294.98881695099 -0.158051287665845 -0.3517 -0.9799 3635847 CMLD6_000166 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1CC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J14 mock treatment 140434.0 -16800.0 -0.44 111245.0 -17000.0 -0.53 120489.0 -25859.988816951 -0.695034758787611 -0.9613 -0.9826 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J15 compound treatment 145441.0 -11800.0 -0.31 116773.0 -11500.0 -0.35 135018.0 -11330.988816951 -0.289385396962971 -0.5448 -0.9969 1951970 CMLD6_000167 Cc1ccc2oc(=O)c3c4cc(O)c(O)cc4oc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J16 mock treatment 144169.0 -13100.0 -0.34 105160.0 -23100.0 -0.73 110173.0 -36175.988816951 -1.01000783408699 -1.2034 -0.9299 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J17 compound treatment 142401.0 -14900.0 -0.39 121671.0 -6590.0 -0.2 132944.0 -13404.988816951 -0.344798630032617 -0.5364 -0.9664 3635849 CMLD6_000168 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J18 mock treatment 131957.0 -25300.0 -0.68 104140.0 -24100.0 -0.77 112386.0 -33962.988816951 -0.940386917498686 -1.3824 -0.9912 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J19 compound treatment 154429.0 -2830.0 -0.07 123556.0 -4700.0 -0.14 143432.0 -2916.98881695099 -0.0724179131206275 -0.1631 -0.948 3635851 CMLD6_000169 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J20 mock treatment 156457.0 -804.0 -0.02 124483.0 -3770.0 -0.11 143002.0 -3346.98881695099 -0.0832117960325151 -0.1238 -0.8826 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J21 compound treatment 174771.0 17500.0 0.41 154636.0 26400.0 0.7 165627.0 19278.011183049 0.445897726419754 0.8993 0.9716 1191854 CMLD6_000170 OC(=O)c1cc(nc2ccccc12)C3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J22 mock treatment 176087.0 18800.0 0.44 132875.0 4620.0 0.13 151785.0 5436.01118304901 0.131324444883493 0.4083 0.848 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J23 mock treatment 172637.0 15400.0 0.37 140674.0 12400.0 0.34 161612.0 15263.011183049 0.357439321947418 0.6167 0.9997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 J24 mock treatment 263201.0 106000.0 2.0 142129.0 13900.0 0.38 271725.0 125376.011183049 2.19316790148291 2.6432 0.8828 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K01 mock treatment 148693.0 -8570.0 -0.22 122439.0 -5820.0 -0.17 142633.0 -3715.98881695099 -0.0924990608696936 -0.2798 -0.9512 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K02 mock treatment 161554.0 4290.0 0.11 118187.0 -10100.0 -0.3 121185.0 -25163.988816951 -0.674632192827193 -0.5039 -0.6742 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K03 compound treatment 169509.0 12200.0 0.29 131992.0 3730.0 0.11 154552.0 8203.01118304901 0.196422087423697 0.3452 0.9334 3635853 CMLD6_000171 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K04 compound treatment 163912.0 6650.0 0.16 126542.0 -1720.0 -0.05 142991.0 -3357.98881695099 -0.0834883229910808 0.0167 0.0883 3635855 CMLD6_000172 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K05 compound treatment 190518.0 33300.0 0.75 148610.0 20400.0 0.55 167932.0 21583.011183049 0.495705229119602 1.0381 0.9833 3635857 CMLD6_000173 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\Cc5ccccc5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K06 compound treatment 145061.0 -12200.0 -0.32 132674.0 4420.0 0.13 156534.0 10185.011183049 0.242350848721574 0.0302 0.0724 3635859 CMLD6_000174 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K07 compound treatment 176653.0 19400.0 0.46 125968.0 -2290.0 -0.07 160101.0 13752.011183049 0.323575238860322 0.4118 0.7305 3635861 CMLD6_000175 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K08 compound treatment 162802.0 5540.0 0.14 135966.0 7710.0 0.22 149337.0 2988.01118304901 0.0727583840608038 0.246 0.923 3635863 CMLD6_000176 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K09 compound treatment 160385.0 3120.0 0.08 136598.0 8340.0 0.23 151191.0 4842.01118304901 0.117198474482917 0.2478 0.9059 3635865 CMLD6_000177 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C3=O)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K10 compound treatment 123921.0 -33300.0 -0.93 122176.0 -6080.0 -0.18 116051.0 -30297.988816951 -0.827594278153128 -1.1169 -0.8898 3635867 CMLD6_000178 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K11 compound treatment 167044.0 9780.0 0.24 153564.0 25300.0 0.67 159880.0 13531.011183049 0.318595459019756 0.7083 0.9082 3635869 CMLD6_000179 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)N(C3=O)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K12 compound treatment 158433.0 1170.0 0.03 136099.0 7840.0 0.22 165738.0 19389.011183049 0.448312370987436 0.4033 0.8055 3635871 CMLD6_000180 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K13 compound treatment 138359.0 -18900.0 -0.5 111810.0 -16400.0 -0.51 127636.0 -18712.988816951 -0.49029998682944 -0.8657 -0.9999 3635873 CMLD6_000181 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K14 compound treatment 150623.0 -6640.0 -0.17 118252.0 -10000.0 -0.3 127886.0 -18462.988816951 -0.483325129064063 -0.5508 -0.9268 3635875 CMLD6_000182 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K15 compound treatment 163091.0 5830.0 0.14 122633.0 -5620.0 -0.17 134411.0 -11937.988816951 -0.305521608335986 -0.1902 -0.5055 3635877 CMLD6_000183 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K16 compound treatment 163836.0 6580.0 0.16 117152.0 -11100.0 -0.34 144203.0 -2145.98881695099 -0.0531410953396246 -0.132 -0.3506 3635879 CMLD6_000184 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K17 compound treatment 172565.0 15300.0 0.36 123331.0 -4930.0 -0.15 143328.0 -3020.98881695099 -0.0750257037646587 0.0832 0.208 3635881 CMLD6_000185 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K18 compound treatment 152125.0 -5140.0 -0.13 130354.0 2100.0 0.06 138003.0 -8345.98881695099 -0.210999027931216 -0.1621 -0.6353 3635883 CMLD6_000186 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K19 compound treatment 179944.0 22700.0 0.53 138855.0 10600.0 0.3 177972.0 31623.011183049 0.70476459153383 0.8833 0.9501 3635885 CMLD6_000187 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC5CC5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K20 compound treatment 160940.0 3680.0 0.09 133109.0 4850.0 0.14 146595.0 246.011183049006 0.00604420435044107 0.1357 0.82 3635887 CMLD6_000188 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K21 compound treatment 165883.0 8620.0 0.21 124244.0 -4010.0 -0.12 145099.0 -1249.98881695099 -0.0308620770810387 0.0349 0.1438 3635889 CMLD6_000189 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K22 compound treatment 119458.0 -37800.0 -1.07 112508.0 -15700.0 -0.49 106297.0 -40051.988816951 -1.13480232800568 -1.5515 -0.951 3635891 CMLD6_000190 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K23 mock treatment 164227.0 6970.0 0.17 140074.0 11800.0 0.33 154147.0 7798.01118304901 0.186965652087146 0.3958 0.955 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 K24 mock treatment 160397.0 3140.0 0.08 124993.0 -3260.0 -0.1 166851.0 20502.011183049 0.472433675918711 0.2621 0.5368 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L01 mock treatment 130395.0 -26900.0 -0.73 108448.0 -19800.0 -0.62 125828.0 -20520.988816951 -0.541110393965583 -1.0926 -0.9925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L02 mock treatment 155236.0 -2020.0 -0.05 125420.0 -2840.0 -0.08 142827.0 -3521.98881695099 -0.0876134859575146 -0.128 -0.9762 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L03 compound treatment 198548.0 41300.0 0.92 158884.0 30600.0 0.8 178405.0 32056.011183049 0.713503405749513 1.4009 0.9948 3635892 CMLD6_000191 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L04 compound treatment 150961.0 -6300.0 -0.16 118955.0 -9300.0 -0.28 126066.0 -20282.988816951 -0.534384627500082 -0.5626 -0.9014 3635894 CMLD6_000192 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1CC2CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L05 compound treatment 175155.0 17900.0 0.42 140945.0 12700.0 0.35 142213.0 -4135.98881695099 -0.103097706031136 0.3878 0.6928 3635896 CMLD6_000193 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L06 compound treatment 153773.0 -3490.0 -0.09 126546.0 -1710.0 -0.05 146274.0 -74.9888169509941 -0.00184432685217189 -0.0807 -0.7977 3635897 CMLD6_000194 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L07 compound treatment 163227.0 5970.0 0.15 129538.0 1280.0 0.04 137145.0 -9203.98881695099 -0.233367440877984 -0.029 -0.1044 3635899 CMLD6_000195 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L08 compound treatment 159019.0 1760.0 0.04 118391.0 -9870.0 -0.3 127970.0 -18378.988816951 -0.480984331570987 -0.4242 -0.7479 3635901 CMLD6_000196 CCCN1[C@@H](C[C@H]2CC[C@H](O)C[C@H]21)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L09 compound treatment 200999.0 43700.0 0.96 152597.0 24300.0 0.65 171382.0 25033.011183049 0.568964556174445 1.2584 0.9736 3635902 CMLD6_000197 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L10 compound treatment 205771.0 48500.0 1.05 172156.0 43900.0 1.1 188767.0 42418.011183049 0.916208778041792 1.7703 0.9972 3635903 CMLD6_000198 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L11 compound treatment 198283.0 41000.0 0.91 194845.0 66600.0 1.55 191185.0 44836.011183049 0.961805523764965 1.9754 0.9691 3635905 CMLD6_000199 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(N)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L12 mock treatment 159200.0 1940.0 0.05 136828.0 8570.0 0.24 157409.0 11060.011183049 0.262444523057344 0.3184 0.8856 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L13 compound treatment 126858.0 -30400.0 -0.84 143301.0 15000.0 0.41 129743.0 -16605.988816951 -0.431897574082594 -0.4935 -0.48 3635906 CMLD6_000200 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L14 mock treatment 136003.0 -21300.0 -0.57 125066.0 -3190.0 -0.09 133854.0 -12494.988816951 -0.320387893433251 -0.5665 -0.8609 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L15 compound treatment 162013.0 4750.0 0.12 122048.0 -6210.0 -0.18 176655.0 30306.011183049 0.678047667146475 0.3524 0.4947 3635907 CMLD6_000201 Cc1ccc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L16 mock treatment 156972.0 -289.0 -0.01 140365.0 12100.0 0.34 133626.0 -12722.988816951 -0.326489633304737 0.0015 0.0031 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L17 compound treatment 122027.0 -35200.0 -0.99 92262.0 -36000.0 -1.21 108929.0 -37419.988816951 -1.04965892707456 -1.8727 -0.9963 3635908 CMLD6_000202 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L18 mock treatment 140257.0 -17000.0 -0.45 117317.0 -10900.0 -0.33 129459.0 -16889.988816951 -0.439719349895442 -0.7034 -0.9916 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L19 compound treatment 160480.0 3220.0 0.08 124126.0 -4130.0 -0.12 125983.0 -20365.988816951 -0.536728878300702 -0.3343 -0.6012 3635910 CMLD6_000203 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L20 mock treatment 160451.0 3190.0 0.08 113595.0 -14700.0 -0.45 132770.0 -13578.988816951 -0.349483645854793 -0.4163 -0.7234 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L21 compound treatment 184531.0 27300.0 0.63 133680.0 5420.0 0.15 152819.0 6470.01118304901 0.155785813164226 0.5416 0.8142 3635912 CMLD6_000204 NC(=O)NCC1CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L22 mock treatment 168857.0 11600.0 0.28 149625.0 21400.0 0.57 163288.0 16939.011183049 0.394631540234366 0.7208 0.96 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L23 mock treatment 176057.0 18800.0 0.44 144144.0 15900.0 0.44 185426.0 39077.011183049 0.852167385658993 0.9993 0.9475 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 L24 mock treatment 158115.0 854.0 0.02 138520.0 10300.0 0.29 155966.0 9617.01118304901 0.229247579440498 0.3102 0.8435 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M01 mock treatment 122186.0 -35100.0 -0.98 90886.0 -37400.0 -1.26 147522.0 1173.01118304901 0.028732229753316 -1.2783 -0.7996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M02 mock treatment 127250.0 -30000.0 -0.82 123117.0 -5140.0 -0.15 132385.0 -13963.988816951 -0.359869953904937 -0.7716 -0.8458 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M03 compound treatment 152816.0 -4440.0 -0.11 144059.0 15800.0 0.43 151322.0 4973.01118304901 0.120318443331295 0.2546 0.5495 3635913 CMLD6_000205 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M04 compound treatment 113491.0 -43800.0 -1.26 135663.0 7410.0 0.21 120306.0 -26042.988816951 -0.70041634019449 -1.0118 -0.6941 3635915 CMLD6_000206 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M05 compound treatment 152755.0 -4510.0 -0.11 132299.0 4040.0 0.12 149737.0 3388.01118304901 0.0823914745866465 0.0485 0.2664 3635917 CMLD6_000207 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M06 compound treatment 141738.0 -15500.0 -0.41 123559.0 -4700.0 -0.14 141303.0 -5045.98881695099 -0.126163478564497 -0.3877 -0.866 3635919 CMLD6_000208 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M07 compound treatment 147382.0 -9880.0 -0.25 133101.0 4840.0 0.14 147259.0 910.011183049006 0.0223093618107746 -0.0541 -0.1865 3635921 CMLD6_000209 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C3=O)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M08 compound treatment 676565.0 519000.0 5.12 125702.0 -2560.0 -0.07 128207.0 -18141.988816951 -0.474387392714884 2.6398 0.5132 3635923 CMLD6_000210 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M09 compound treatment 163477.0 6220.0 0.15 138376.0 10100.0 0.28 153491.0 7142.01118304901 0.17159663902962 0.3503 0.9617 3635925 CMLD6_000211 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M10 compound treatment 135149.0 -22100.0 -0.59 123879.0 -4380.0 -0.13 128643.0 -17705.988816951 -0.462279922559197 -0.683 -0.8966 3635927 CMLD6_000212 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M11 compound treatment 153183.0 -4080.0 -0.1 146209.0 18000.0 0.49 155848.0 9499.01118304901 0.22651950443809 0.3533 0.6445 3635929 CMLD6_000213 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M12 compound treatment 148822.0 -8440.0 -0.22 145113.0 16900.0 0.46 155261.0 8912.01118304901 0.212918110458409 0.2639 0.4788 3635931 CMLD6_000214 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M13 compound treatment 102051.0 -55200.0 -1.66 74663.0 -53600.0 -1.95 99628.0 -46720.988816951 -1.35848140498014 -2.8684 -0.9895 3635933 CMLD6_000215 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M14 compound treatment 127546.0 -29700.0 -0.82 128249.0 -8.73 0.0 127220.0 -19128.988816951 -0.501933428416372 -0.7607 -0.7945 3635935 CMLD6_000216 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M15 compound treatment 163408.0 6150.0 0.15 156579.0 28300.0 0.74 158106.0 11757.011183049 0.278371448462338 0.6769 0.8377 3635937 CMLD6_000217 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M16 compound treatment 129259.0 -28000.0 -0.76 133786.0 5530.0 0.16 154295.0 7946.01118304901 0.190424167013223 -0.2404 -0.2994 3635939 CMLD6_000218 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M17 compound treatment 138730.0 -18500.0 -0.49 123710.0 -4550.0 -0.13 135675.0 -10673.988816951 -0.271995408757168 -0.5175 -0.8979 3635941 CMLD6_000219 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M18 compound treatment 137653.0 -19600.0 -0.52 125863.0 -2390.0 -0.07 142879.0 -3469.98881695099 -0.0863050207515505 -0.3907 -0.7344 3635943 CMLD6_000220 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M19 compound treatment 142887.0 -14400.0 -0.38 129516.0 1260.0 0.04 144755.0 -1593.98881695099 -0.0394000507253871 -0.2183 -0.5762 3635945 CMLD6_000221 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M20 compound treatment 156230.0 -1030.0 -0.03 141266.0 13000.0 0.36 150093.0 3744.01118304901 0.0909439532649628 0.2455 0.6595 3635947 CMLD6_000222 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M21 compound treatment 144967.0 -12300.0 -0.32 113642.0 -14600.0 -0.45 139325.0 -7023.98881695099 -0.176787059794291 -0.5452 -0.943 3635949 CMLD6_000223 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M22 compound treatment 131696.0 -25600.0 -0.69 115903.0 -12400.0 -0.38 128156.0 -18192.988816951 -0.475806058629231 -0.8912 -0.9687 3635951 CMLD6_000224 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M23 mock treatment 158468.0 1210.0 0.03 128631.0 373.0 0.01 150370.0 4021.01118304901 0.0975849348470158 0.0799 0.7784 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 M24 mock treatment 144770.0 -12500.0 -0.32 116992.0 -11300.0 -0.34 144588.0 -1760.98881695099 -0.0435519306898165 -0.4093 -0.8659 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N01 mock treatment 151077.0 -6180.0 -0.16 132588.0 4330.0 0.12 145873.0 -475.988816950994 -0.0117222204864914 -0.0261 -0.1304 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N02 mock treatment 147332.0 -9930.0 -0.26 114301.0 -14000.0 -0.43 130459.0 -15889.988816951 -0.412246618137269 -0.6323 -0.978 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N03 compound treatment 168433.0 11200.0 0.27 130066.0 1810.0 0.05 153970.0 7621.01118304901 0.182825166996154 0.2912 0.8831 3635952 CMLD6_000225 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(C)s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N04 compound treatment 165143.0 7880.0 0.19 129331.0 1070.0 0.03 154165.0 7816.01118304901 0.18738645660266 0.237 0.8774 3635953 CMLD6_000226 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N05 compound treatment 148153.0 -9110.0 -0.23 127407.0 -851.0 -0.02 132973.0 -13375.988816951 -0.344018341006395 -0.3478 -0.8349 3635954 CMLD6_000227 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N06 compound treatment 147005.0 -10300.0 -0.26 114003.0 -14300.0 -0.44 115951.0 -30397.988816951 -0.830631261923688 -0.8844 -0.907 3635955 CMLD6_000228 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N07 compound treatment 154207.0 -3050.0 -0.08 126831.0 -1430.0 -0.04 146760.0 411.011183049006 0.0100926026244335 -0.0626 -0.7112 3635957 CMLD6_000229 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N08 compound treatment 150280.0 -6980.0 -0.18 111350.0 -16900.0 -0.52 130628.0 -15720.988816951 -0.4076226303327 -0.6406 -0.932 3635958 CMLD6_000230 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N09 compound treatment 167211.0 9950.0 0.24 136219.0 7960.0 0.22 157348.0 10999.011183049 0.261047301431919 0.4193 0.9981 3635960 CMLD6_000231 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N10 compound treatment 182881.0 25600.0 0.59 152849.0 24600.0 0.65 150406.0 4057.01118304901 0.0984471496924588 0.7766 0.8745 3635961 CMLD6_000232 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccnc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N11 compound treatment 185076.0 27800.0 0.64 164359.0 36100.0 0.92 169903.0 23554.011183049 0.537745438278374 1.2131 0.9739 3635962 CMLD6_000233 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N12 mock treatment 222682.0 65400.0 1.36 132235.0 3980.0 0.11 226812.0 80463.011183049 1.56842769509811 1.7575 0.8448 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N13 compound treatment 154961.0 -2300.0 -0.06 135809.0 7550.0 0.21 138838.0 -7510.98881695099 -0.189354605056637 -0.0196 -0.0674 3635963 CMLD6_000234 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N14 mock treatment 143810.0 -13500.0 -0.35 109892.0 -18400.0 -0.57 128727.0 -17621.988816951 -0.459951546787771 -0.7981 -0.9811 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N15 compound treatment 149900.0 -7360.0 -0.19 118429.0 -9830.0 -0.3 140817.0 -5531.98881695099 -0.138539685428881 -0.3594 -0.9532 1220814 CMLD6_000235 CC1(C)CC(=O)c2c(C1)oc3cc(O)c(O)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N16 mock treatment 131360.0 -25900.0 -0.7 85282.0 -43000.0 -1.49 93549.0 -52799.988816951 -1.57294458996196 -2.1727 -0.9544 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N17 compound treatment 124911.0 -32300.0 -0.9 101693.0 -26600.0 -0.86 119172.0 -27176.988816951 -0.733924610346507 -1.4354 -0.9966 3635964 CMLD6_000236 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(C)s3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N18 mock treatment 145082.0 -12200.0 -0.32 106497.0 -21800.0 -0.69 111011.0 -35337.988816951 -0.983507557059058 -1.1471 -0.9244 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N19 compound treatment 161251.0 3990.0 0.1 120072.0 -8190.0 -0.25 150512.0 4163.01118304901 0.100984728860262 -0.0264 -0.0935 3635965 CMLD6_000237 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N20 mock treatment 152195.0 -5070.0 -0.13 108297.0 -20000.0 -0.63 133005.0 -13343.988816951 -0.343157513627043 -0.6338 -0.8735 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N21 compound treatment 169596.0 12300.0 0.3 142635.0 14400.0 0.4 154521.0 8172.01118304901 0.195699123467372 0.5128 0.9639 3635966 CMLD6_000238 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N22 mock treatment 166228.0 8970.0 0.22 137814.0 9560.0 0.27 148363.0 2014.01118304901 0.0491969146229766 0.3087 0.8855 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N23 mock treatment 165484.0 8220.0 0.2 132258.0 4000.0 0.11 155863.0 9514.01118304901 0.226866406816036 0.3126 0.9664 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 N24 mock treatment 192256.0 35000.0 0.79 127339.0 -919.0 -0.03 197502.0 51153.011183049 1.07804908507631 1.0625 0.7952 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O01 mock treatment 153273.0 -3990.0 -0.1 126860.0 -1400.0 -0.04 134504.0 -11844.988816951 -0.303044980368002 -0.2566 -0.7972 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O02 mock treatment 148086.0 -9170.0 -0.24 131548.0 3290.0 0.09 137612.0 -8736.98881695099 -0.22117642466395 -0.2092 -0.6215 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O03 compound treatment 149305.0 -7960.0 -0.2 130553.0 2300.0 0.07 145578.0 -770.988816950994 -0.019005633494632 -0.0903 -0.4204 3635968 CMLD6_000239 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC(=O)OC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O04 compound treatment 164523.0 7260.0 0.18 115387.0 -12900.0 -0.39 129394.0 -16954.988816951 -0.441511731175882 -0.3792 -0.6148 3635970 CMLD6_000240 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O05 compound treatment 158374.0 1110.0 0.03 116321.0 -11900.0 -0.36 133412.0 -12936.988816951 -0.332225423459115 -0.3852 -0.782 3635972 CMLD6_000241 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CCOC)C(=O)[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O06 compound treatment 152631.0 -4630.0 -0.12 131184.0 2930.0 0.08 134533.0 -11815.988816951 -0.302273021665454 -0.1936 -0.5782 3635974 CMLD6_000242 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O07 compound treatment 189261.0 32000.0 0.73 135113.0 6860.0 0.19 165048.0 18699.011183049 0.433275754703792 0.7821 0.9004 3635976 CMLD6_000243 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O08 compound treatment 169591.0 12300.0 0.3 143305.0 15000.0 0.41 158488.0 12139.011183049 0.287070834917845 0.5756 0.9853 3635978 CMLD6_000244 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O09 compound treatment 165325.0 8060.0 0.2 135213.0 6960.0 0.2 158727.0 12378.011183049 0.292503041415429 0.3958 0.981 3635980 CMLD6_000245 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O10 compound treatment 147334.0 -9930.0 -0.26 149546.0 21300.0 0.57 133284.0 -13064.988816951 -0.335660219708214 -0.0107 -0.0151 3635982 CMLD6_000246 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O11 compound treatment 170430.0 13200.0 0.32 144446.0 16200.0 0.44 151519.0 5170.01118304901 0.125005351534415 0.5103 0.9141 3635984 CMLD6_000247 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C3=O)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O12 compound treatment 154790.0 -2470.0 -0.06 118117.0 -10100.0 -0.31 156509.0 10160.011183049 0.241775110435175 -0.0729 -0.1846 3635986 CMLD6_000248 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O13 compound treatment 141953.0 -15300.0 -0.4 116497.0 -11800.0 -0.36 128262.0 -18086.988816951 -0.472858028935292 -0.7105 -0.9933 3635988 CMLD6_000249 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O14 compound treatment 151345.0 -5920.0 -0.15 128595.0 337.0 0.01 134959.0 -11389.988816951 -0.29095088299215 -0.2491 -0.7603 3635990 CMLD6_000250 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O15 compound treatment 172282.0 15000.0 0.36 159641.0 31400.0 0.82 154010.0 7661.01118304901 0.183761278733346 0.7838 0.8618 3635992 CMLD6_000251 COC(=O)C/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O16 compound treatment 161006.0 3750.0 0.09 112019.0 -16200.0 -0.5 133561.0 -12787.988816951 -0.32823091891639 -0.426 -0.702 3635994 CMLD6_000252 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O17 compound treatment 183747.0 26500.0 0.61 125228.0 -3030.0 -0.09 154520.0 8171.01118304901 0.19567579967332 0.4146 0.6398 3635996 CMLD6_000253 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)NC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O18 compound treatment 167409.0 10100.0 0.25 125072.0 -3190.0 -0.09 147253.0 904.011183049006 0.0221627036595738 0.1005 0.3812 3635998 CMLD6_000254 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O19 compound treatment 175224.0 18000.0 0.42 129757.0 1500.0 0.04 153066.0 6717.01118304901 0.161605137534021 0.3636 0.7963 3636000 CMLD6_000255 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O20 compound treatment 164884.0 7620.0 0.19 133624.0 5370.0 0.15 157779.0 11430.011183049 0.270907976712521 0.3519 0.9713 3636002 CMLD6_000256 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O21 compound treatment 175858.0 18600.0 0.44 154358.0 26100.0 0.69 164086.0 17737.011183049 0.412205071448057 0.89 0.9715 3636004 CMLD6_000257 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O22 compound treatment 133077.0 -24200.0 -0.65 141738.0 13500.0 0.37 132072.0 -14276.988816951 -0.368334292352001 -0.3737 -0.447 3636006 CMLD6_000258 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O23 mock treatment 188772.0 31500.0 0.72 150971.0 22700.0 0.61 169285.0 22936.011183049 0.524617825896466 1.0679 0.9919 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 O24 mock treatment 149052.0 -8210.0 -0.21 117783.0 -10500.0 -0.32 158416.0 12067.011183049 0.285432756190383 -0.1392 -0.2929 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P01 mock treatment 160605.0 3340.0 0.08 130779.0 2520.0 0.07 139320.0 -7028.98881695099 -0.176915880601644 -0.0126 -0.0606 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P02 mock treatment 139827.0 -17400.0 -0.46 125421.0 -2840.0 -0.08 142587.0 -3761.98881695099 -0.093658420836364 -0.3673 -0.7715 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P03 compound treatment 148893.0 -8370.0 -0.21 124076.0 -4180.0 -0.12 155661.0 9312.01118304901 0.222192018114598 -0.0666 -0.2003 3636007 CMLD6_000259 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1C/C=C/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P04 compound treatment 197952.0 40700.0 0.9 171851.0 43600.0 1.09 204315.0 57966.011183049 1.19895921362329 1.8423 0.9935 3636008 CMLD6_000260 OC(=O)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P05 compound treatment 161139.0 3880.0 0.1 133038.0 4780.0 0.14 128824.0 -17524.988816951 -0.457264534003096 -0.1301 -0.2674 3636009 CMLD6_000261 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P06 compound treatment 154612.0 -2650.0 -0.07 185092.0 56800.0 1.36 130152.0 -16196.988816951 -0.420660354177956 0.5051 0.3539 3636010 CMLD6_000262 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P07 compound treatment 161993.0 4730.0 0.12 131035.0 2780.0 0.08 127679.0 -18669.988816951 -0.489099436402008 -0.1691 -0.3323 3636012 CMLD6_000263 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3c(F)cccc3Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P08 compound treatment 171245.0 14000.0 0.33 127618.0 -640.0 -0.02 137116.0 -9232.98881695099 -0.234125759659328 0.0472 0.1156 3636014 CMLD6_000264 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P09 compound treatment 205819.0 48600.0 1.06 161256.0 33000.0 0.85 179218.0 32869.011183049 0.729851552153865 1.5233 0.9885 3636015 CMLD6_000265 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P10 compound treatment 124730.0 -32500.0 -0.9 115515.0 -12700.0 -0.39 119044.0 -27304.988816951 -0.737724261985963 -1.1706 -0.9534 3636016 CMLD6_000266 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P11 compound treatment 200306.0 43000.0 0.95 196869.0 68600.0 1.59 196441.0 50092.011183049 1.05880925792259 2.0761 0.974 3636017 CMLD6_000267 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(Cc5ccccc5)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P12 mock treatment 143475.0 -13800.0 -0.36 123376.0 -4880.0 -0.14 147092.0 743.011183049006 0.0182252270871637 -0.2801 -0.723 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P13 compound treatment 157190.0 -70.6 0.0 163371.0 35100.0 0.9 153052.0 6703.01118304901 0.161275543278192 0.6125 0.6689 3636018 CMLD6_000268 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P14 mock treatment 140169.0 -17100.0 -0.45 121035.0 -7220.0 -0.22 133319.0 -13029.988816951 -0.33472071663731 -0.5774 -0.9612 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P15 compound treatment 141145.0 -16100.0 -0.42 86693.0 -41600.0 -1.43 132909.0 -13439.988816951 -0.345740566175499 -1.2697 -0.8291 3636019 CMLD6_000269 CC1(C)CC(=O)c2c(C1)oc3cc4OCOc4cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P16 mock treatment 169862.0 12600.0 0.3 94125.0 -34100.0 -1.14 130826.0 -15522.988816951 -0.402212095787163 -0.7138 -0.5741 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P17 compound treatment 141887.0 -15400.0 -0.4 118052.0 -10200.0 -0.31 127667.0 -18681.988816951 -0.489434437136745 -0.6927 -0.9833 3636020 CMLD6_000270 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P18 mock treatment 166319.0 9060.0 0.22 127641.0 -617.0 -0.02 131825.0 -14523.988816951 -0.375026781070152 -0.0999 -0.2297 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P19 compound treatment 158580.0 1320.0 0.03 111610.0 -16600.0 -0.52 126437.0 -19911.988816951 -0.523922954908266 -0.5811 -0.7899 3636022 CMLD6_000271 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P20 mock treatment 177589.0 20300.0 0.48 127163.0 -1090.0 -0.03 140612.0 -5736.98881695099 -0.143772187786094 0.1743 0.3487 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P21 compound treatment 181549.0 24300.0 0.56 138157.0 9900.0 0.28 149095.0 2746.01118304901 0.0669182170116285 0.5243 0.8295 3636023 CMLD6_000272 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P22 mock treatment 162170.0 4910.0 0.12 138664.0 10400.0 0.29 151185.0 4836.01118304901 0.117055512062679 0.3051 0.9085 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P23 mock treatment 178549.0 21300.0 0.5 142143.0 13900.0 0.38 161670.0 15321.011183049 0.35873286754915 0.7162 0.9893 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2434 P24 mock treatment 160479.0 3220.0 0.08 144176.0 15900.0 0.44 158588.0 12239.011183049 0.289344716146454 0.4647 0.8779 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A01 compound treatment 82297.0 -75000.0 -2.43 64586.0 -63700.0 -2.44 86714.0 -59634.988816951 -1.82716192212282 -3.8658 -0.9919 3652636 Neuro1_000001 [O-][N+](=O)c1cccc(c1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A02 compound treatment 104245.0 -53000.0 -1.58 100413.0 -27800.0 -0.9 109239.0 -37109.988816951 -1.03974292763951 -2.0337 -0.9704 1542244 Neuro1_000002 CCCOc1ccc(cc1)c2nc(N(CC)CC)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A03 compound treatment 137478.0 -19800.0 -0.53 142213.0 14000.0 0.38 138707.0 -7641.98881695099 -0.192742247818328 -0.1923 -0.2831 3652637 Neuro1_000003 [O-][N+](=O)c1cccc(c1)c2nc(Nc3ccccc3F)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A04 compound treatment 128764.0 -28500.0 -0.78 125821.0 -2440.0 -0.07 128327.0 -18021.988816951 -0.47105136120922 -0.7628 -0.8355 3652638 Neuro1_000004 CC1CCN(CC1)c2nc(nc3ccccc23)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A05 compound treatment 132891.0 -24400.0 -0.66 123913.0 -4340.0 -0.13 131717.0 -14631.988816951 -0.377956653208003 -0.6715 -0.8736 1701346 Neuro1_000005 Cc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A06 compound treatment 167909.0 10600.0 0.26 197583.0 69300.0 1.6 153508.0 7159.01118304901 0.171995734573272 1.172 0.7189 3652639 Neuro1_000006 Oc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A07 compound treatment 117334.0 -39900.0 -1.13 110435.0 -17800.0 -0.55 119241.0 -27107.988816951 -0.731877831858861 -1.3979 -0.9576 1677893 Neuro1_000007 Fc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A08 compound treatment 148982.0 -8280.0 -0.21 163971.0 35700.0 0.91 144666.0 -1682.98881695099 -0.0416121596697271 0.3819 0.4062 3652641 Neuro1_000008 COc1cccc2c(NCCCN3CCCC3=O)nc(nc12)C(Cl)(Cl)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A09 compound treatment 144872.0 -12400.0 -0.32 128082.0 -176.0 -0.01 144627.0 -1721.98881695099 -0.0425819203249315 -0.213 -0.6572 1486822 Neuro1_000009 Cc1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A10 compound treatment 139418.0 -17800.0 -0.47 204673.0 76400.0 1.73 130412.0 -15936.988816951 -0.413533547282489 0.4874 0.2651 3652642 Neuro1_000010 COc1ccc(Cl)cc1Nc2nc(N)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A11 compound treatment 174843.0 17600.0 0.42 228883.0 101000.0 2.13 180576.0 34227.011183049 0.756986018814147 1.9066 0.8298 1143772 Neuro1_000011 COc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A12 compound treatment 155516.0 -1740.0 -0.04 175485.0 47200.0 1.17 163002.0 16653.011183049 0.388312162406967 0.8721 0.7092 3652643 Neuro1_000012 C(N1CCN(CC1)c2nc(NC3CCCCC3)c4ccccc4n2)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A13 compound treatment 92715.0 -64500.0 -2.01 71711.0 -56500.0 -2.09 100370.0 -45978.988816951 -1.33301162150384 -3.1353 -0.9829 1462125 Neuro1_000013 C(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A14 compound treatment 151125.0 -6140.0 -0.16 181978.0 53700.0 1.3 141805.0 -4543.98881695099 -0.113421965268769 0.5949 0.4527 3652644 Neuro1_000014 COc1ccc(Cl)cc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A15 compound treatment 150268.0 -6990.0 -0.18 149054.0 20800.0 0.56 151843.0 5494.01118304901 0.132700857116709 0.2971 0.4931 1523378 Neuro1_000015 CCN(CC)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A16 compound treatment 123345.0 -33900.0 -0.94 124887.0 -3370.0 -0.1 128421.0 -17927.988816951 -0.468440101065995 -0.8728 -0.8244 3652645 Neuro1_000016 Oc1ccccc1Nc2nc(NC3CCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A17 compound treatment 128679.0 -28600.0 -0.78 127691.0 -567.0 -0.02 131636.0 -14712.988816951 -0.38015549775048 -0.6801 -0.7826 1312582 Neuro1_000017 Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A18 compound treatment 136362.0 -20900.0 -0.56 114957.0 -13300.0 -0.41 135927.0 -10421.988816951 -0.265345962306598 -0.7093 -0.9602 3652646 Neuro1_000018 Fc1ccccc1c2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A19 compound treatment 150392.0 -6870.0 -0.17 144549.0 16300.0 0.45 147035.0 686.011183049006 0.0168302194717457 0.166 0.3465 1480295 Neuro1_000019 CN(C)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A20 compound treatment 140826.0 -16400.0 -0.43 149333.0 21100.0 0.57 132814.0 -13534.988816951 -0.348298397477167 -0.1229 -0.1549 3652647 Neuro1_000020 CN1CCN(CC1)c2nc(Nc3ccc(Br)cc3)nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A21 compound treatment 153163.0 -4100.0 -0.1 115621.0 -12600.0 -0.39 141521.0 -4827.98881695099 -0.120625063957782 -0.3517 -0.8443 1670841 Neuro1_000021 COc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A22 compound treatment 137974.0 -19300.0 -0.51 128645.0 387.0 0.01 132660.0 -13688.988816951 -0.352448343157877 -0.4922 -0.7925 3652648 Neuro1_000022 [O-][N+](=O)c1cccc(c1)c2nc(Nc3cccc(Cl)c3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A23 mock treatment 151540.0 -5720.0 -0.15 114524.0 -13700.0 -0.42 151378.0 5029.01118304901 0.121651367328192 -0.2563 -0.5559 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 A24 mock treatment 178286.0 21000.0 0.49 128840.0 582.0 0.02 180303.0 33954.011183049 0.75154840990665 0.7282 0.8101 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B01 compound treatment 109738.0 -47500.0 -1.39 114895.0 -13400.0 -0.41 98881.0 -47467.988816951 -1.38427483496779 -1.8364 -0.9171 3652649 Neuro1_000023 CCN(CC)CCNc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B02 compound treatment 206907.0 49600.0 1.08 174432.0 46200.0 1.14 133881.0 -12467.988816951 -0.319665952522963 1.0972 0.6846 1202518 Neuro1_000024 COc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B03 compound treatment 156978.0 -283.0 -0.01 128546.0 288.0 0.01 143071.0 -3277.98881695099 -0.0814776785518282 -0.0463 -0.5631 3652650 Neuro1_000025 [O-][N+](=O)c1cccc(c1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B04 compound treatment 158810.0 1550.0 0.04 119788.0 -8470.0 -0.25 160259.0 13910.011183049 0.327131233385012 0.0645 0.1551 3652651 Neuro1_000026 Fc1ccccc1c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B05 compound treatment 157024.0 -237.0 -0.01 137265.0 9010.0 0.25 134701.0 -11647.988816951 -0.297804004674717 -0.0293 -0.075 3652652 Neuro1_000027 Cc1cc(C)c2nc(nc(N3CCc4ccccc4C3)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B06 compound treatment 108004.0 -49300.0 -1.45 104932.0 -23300.0 -0.74 115642.0 -30706.988816951 -0.84002974556139 -1.7493 -0.9554 1362256 Neuro1_000028 CCOc1ccccc1Nc2ncnc3ccc(I)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B07 compound treatment 165961.0 8700.0 0.21 166409.0 38200.0 0.97 143751.0 -2597.98881695099 -0.0644302228346971 0.6447 0.6482 3652653 Neuro1_000029 Oc1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B08 compound treatment 150779.0 -6480.0 -0.16 121981.0 -6280.0 -0.19 132853.0 -13495.988816951 -0.347248137426281 -0.4034 -0.9441 1446183 Neuro1_000030 COc1ccc(CCNc2ncnc3ccc(I)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B09 compound treatment 183908.0 26600.0 0.61 154197.0 25900.0 0.69 162189.0 15840.011183049 0.370287170045208 0.9651 0.9717 3652654 Neuro1_000031 COc1ccc(CCNc2nc(nc3c(C)cc(C)cc23)C(F)(F)F)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B10 compound treatment 161538.0 4280.0 0.11 110727.0 -17500.0 -0.54 123074.0 -23274.988816951 -0.61977210354151 -0.6115 -0.7351 3652655 Neuro1_000032 Oc1ccc(cc1Nc2ncnc3ccc(Br)cc23)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B11 compound treatment 161887.0 4630.0 0.11 145092.0 16800.0 0.46 155817.0 9468.01118304901 0.225802468340564 0.4615 0.8796 3652656 Neuro1_000033 CC(Nc1nc(nc2ccccc12)N3CCCCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B12 compound treatment 258465.0 101000.0 1.93 178965.0 50700.0 1.24 259818.0 113469.011183049 2.04022882530194 3.0092 0.9797 3652657 Neuro1_000034 CC(Nc1nc(nc2ccccc12)N3CCN(CCO)CC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B13 compound treatment 134557.0 -22700.0 -0.61 118466.0 -9790.0 -0.3 129108.0 -17240.988816951 -0.449407905278949 -0.7812 -0.962 3652658 Neuro1_000035 Clc1cccc(c1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B14 compound treatment 179893.0 22600.0 0.53 132949.0 4690.0 0.13 151975.0 5626.01118304901 0.135831469013909 0.4606 0.8203 1494734 Neuro1_000036 Fc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B15 compound treatment 176774.0 19500.0 0.46 139026.0 10800.0 0.3 165409.0 19060.011183049 0.441150670237996 0.6934 0.9846 3652659 Neuro1_000037 [O-][N+](=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B16 compound treatment 126205.0 -31100.0 -0.86 89217.0 -39000.0 -1.33 109500.0 -36848.988816951 -1.03141241079418 -1.8568 -0.9839 3652660 Neuro1_000038 CC(C)OCCCNc1ncnc2ccc(Br)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B17 compound treatment 140689.0 -16600.0 -0.44 128175.0 -82.7 0.0 137475.0 -8873.98881695099 -0.224748801981131 -0.3825 -0.7807 1539522 Neuro1_000039 CN(C)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B18 compound treatment 150724.0 -6540.0 -0.17 137017.0 8760.0 0.25 135071.0 -11277.988816951 -0.287979651965888 -0.1202 -0.2905 3652661 Neuro1_000040 [O-][N+](=O)c1ccc(NCCNc2nc(nc3ccccc23)N4CCOCC4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B19 compound treatment 162319.0 5060.0 0.12 168096.0 39800.0 1.01 167139.0 20790.011183049 0.47864866072876 0.9295 0.8285 3652662 Neuro1_000041 CCOC(=O)c1nc(Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)c4ccccc4n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B20 compound treatment 148207.0 -9050.0 -0.23 129042.0 784.0 0.02 136381.0 -9967.98881695099 -0.253395208867527 -0.2673 -0.7759 3652663 Neuro1_000042 OCCNc1nc(Nc2ccc(O)cc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B21 compound treatment 181774.0 24500.0 0.57 155483.0 27200.0 0.72 166009.0 19660.011183049 0.454200696301134 1.0049 0.9832 1395503 Neuro1_000043 Cc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B22 compound treatment 157088.0 -173.0 0.0 137164.0 8910.0 0.25 136296.0 -10052.988816951 -0.255629872239471 -0.0056 -0.0158 3652664 Neuro1_000044 CC1CN(CC(C)O1)c2nc(nc3c(C)cc(C)cc23)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B23 mock treatment 146327.0 -10900.0 -0.28 124034.0 -4220.0 -0.12 142141.0 -4207.98881695099 -0.104917594566559 -0.2954 -0.9067 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 B24 mock treatment 180306.0 23000.0 0.54 121357.0 -6900.0 -0.21 189018.0 42669.011183049 0.920971011711615 0.7231 0.666 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C01 compound treatment 132587.0 -24700.0 -0.67 131435.0 3180.0 0.09 128756.0 -17592.988816951 -0.459148021434088 -0.5968 -0.7334 3652665 Neuro1_000045 Fc1ccccc1c2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C02 compound treatment 163207.0 5950.0 0.15 215588.0 87300.0 1.92 186168.0 39819.011183049 0.86649602067948 1.6904 0.8021 1476428 Neuro1_000046 Cc1ccc(cc1Nc2ncnc3ccc(Br)cc23)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C03 compound treatment 177026.0 19800.0 0.47 156363.0 28100.0 0.74 157137.0 10788.011183049 0.256210142455963 0.8427 0.9266 3652666 Neuro1_000047 CCOc1ccc(Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C04 compound treatment 219798.0 62500.0 1.31 198668.0 70400.0 1.62 185713.0 39364.011183049 0.857716818381509 2.188 0.9706 3652667 Neuro1_000048 CCN(CC)c1nc(nc2ccccc12)N3CCN(CCO)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C05 compound treatment 193638.0 36400.0 0.82 176875.0 48600.0 1.2 160594.0 14245.011183049 0.334659257520615 1.3549 0.9119 1183267 Neuro1_000049 Cc1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C06 compound treatment 166326.0 9070.0 0.22 143792.0 15500.0 0.43 151325.0 4976.01118304901 0.120389862162925 0.4426 0.895 3652668 Neuro1_000050 Oc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C07 compound treatment 172586.0 15300.0 0.37 135193.0 6940.0 0.2 159006.0 12657.011183049 0.298834109177989 0.4967 0.9718 1407411 Neuro1_000051 CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C08 compound treatment 151649.0 -5610.0 -0.14 122345.0 -5910.0 -0.18 139380.0 -6968.98881695099 -0.175370317141371 -0.2848 -0.9955 3652670 Neuro1_000052 Cc1cc(N2CCN(CC2)c3nc(nc4ccccc34)N5CCOCC5)c6ccccc6n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C09 compound treatment 203788.0 46500.0 1.02 199410.0 71200.0 1.63 177912.0 31563.011183049 0.703551916214733 1.9368 0.9451 1627656 Neuro1_000053 Brc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C10 compound treatment 144230.0 -13000.0 -0.34 265519.0 137000.0 2.65 152964.0 6615.01118304901 0.159203131390655 1.4244 0.5329 3652671 Neuro1_000054 CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C11 compound treatment 162787.0 5530.0 0.14 132904.0 4650.0 0.13 157895.0 11546.011183049 0.273557326587026 0.3127 0.9396 1165826 Neuro1_000055 Fc1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C12 compound treatment 167186.0 9930.0 0.24 174034.0 45800.0 1.14 168164.0 21815.011183049 0.500679766161624 1.0833 0.8571 3652672 Neuro1_000056 COc1ccc(Cl)cc1Nc2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C13 compound treatment 127654.0 -29600.0 -0.81 134163.0 5910.0 0.17 121407.0 -24941.988816951 -0.668146069614292 -0.7578 -0.7116 1447299 Neuro1_000057 CCc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C14 compound treatment 162242.0 4980.0 0.12 174150.0 45900.0 1.14 142359.0 -3989.98881695099 -0.0994100546808189 0.6702 0.5834 3652673 Neuro1_000058 CN1CCN(CC1)c2nc(NC3CCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C15 compound treatment 201219.0 44000.0 0.97 154790.0 26500.0 0.7 174652.0 28303.011183049 0.637013941096599 1.3309 0.9831 1577515 Neuro1_000059 Fc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C16 compound treatment 156224.0 -1040.0 -0.03 121290.0 -6970.0 -0.21 144103.0 -2245.98881695099 -0.0556357822397695 -0.167 -0.7712 3652674 Neuro1_000060 COc1ccc(OC)c(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C17 compound treatment 163430.0 6170.0 0.15 123698.0 -4560.0 -0.13 144146.0 -2202.98881695099 -0.054562864684606 -0.022 -0.1051 1633041 Neuro1_000061 CCc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C18 compound treatment 179402.0 22100.0 0.52 180479.0 52200.0 1.27 158464.0 12115.011183049 0.286524890963836 1.197 0.8548 1170803 Neuro1_000062 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(OC)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C19 compound treatment 175601.0 18300.0 0.43 138533.0 10300.0 0.29 156782.0 10433.011183049 0.248057247667652 0.5592 0.9709 1481237 Neuro1_000063 COc1ccc(C)cc1Nc2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C20 compound treatment 177917.0 20700.0 0.48 118843.0 -9410.0 -0.28 158446.0 12097.011183049 0.286115379001809 0.2815 0.4468 3652675 Neuro1_000064 [O-][N+](=O)c1cccc(c1)c2nc(NC3CCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C21 compound treatment 152861.0 -4400.0 -0.11 120457.0 -7800.0 -0.23 145512.0 -836.988816950994 -0.020637078079996 -0.2108 -0.8132 1141507 Neuro1_000065 CCN(CC)CCNc1ncnc2ccc(Br)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C22 compound treatment 133270.0 -24000.0 -0.65 178662.0 50400.0 1.23 125595.0 -20753.988816951 -0.547705879435723 0.0223 0.0149 3652676 Neuro1_000066 [O-][N+](=O)c1cccc(c1)c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C23 mock treatment 150462.0 -6800.0 -0.17 131217.0 2960.0 0.08 143751.0 -2597.98881695099 -0.0644302228346971 -0.0881 -0.4334 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 C24 mock treatment 166904.0 9640.0 0.23 149576.0 21300.0 0.57 173063.0 26714.011183049 0.604112513938467 0.8146 0.9418 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D01 compound treatment 200508.0 43200.0 0.95 220600.0 92300.0 2.0 178081.0 31732.011183049 0.706966524863444 2.1122 0.9089 3652677 Neuro1_000067 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D02 compound treatment 147677.0 -9580.0 -0.25 135058.0 6800.0 0.19 129025.0 -17323.988816951 -0.451702415322047 -0.2918 -0.5313 1128505 Neuro1_000068 CC(C)Oc1ccc(Nc2ncnc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D03 compound treatment 178253.0 21000.0 0.49 220004.0 91700.0 1.99 165000.0 18651.011183049 0.43222736026917 1.6816 0.8033 3652678 Neuro1_000069 Oc1cccc(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D04 compound treatment 180420.0 23200.0 0.54 195033.0 66800.0 1.55 182687.0 36338.011183049 0.798742717283225 1.6696 0.9132 3652679 Neuro1_000070 OCCN1CCN(CC1)c2nc(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D05 compound treatment 169364.0 12100.0 0.29 173322.0 45100.0 1.12 143567.0 -2781.98881695099 -0.0690354814560843 0.775 0.6684 3086865 Neuro1_000071 OCCNc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D06 compound treatment 145371.0 -11900.0 -0.31 123042.0 -5220.0 -0.15 124798.0 -21550.988816951 -0.570349198974014 -0.5961 -0.8948 1371864 Neuro1_000072 CC(=O)Nc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D07 compound treatment 167192.0 9930.0 0.24 123530.0 -4730.0 -0.14 136358.0 -9990.98881695099 -0.25399975481243 -0.0885 -0.2349 3652680 Neuro1_000073 CCOC(=O)N1CCN(CC1)c2nc(nc3c(C)cc(C)cc23)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D08 compound treatment 199166.0 41900.0 0.93 197443.0 69200.0 1.6 165583.0 19234.011183049 0.44494011561912 1.7149 0.9024 3652681 Neuro1_000074 Ic1ccc2ncnc(NCCCN3CCOCC3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D09 compound treatment 182924.0 25700.0 0.59 189376.0 61100.0 1.45 158988.0 12639.011183049 0.29842598729689 1.3499 0.8483 3652682 Neuro1_000075 CN1CCN(CC1)c2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D10 compound treatment 167628.0 10400.0 0.25 185895.0 57600.0 1.38 157499.0 11150.011183049 0.264505016899199 1.093 0.7668 1228851 Neuro1_000076 Cc1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D11 compound treatment 202790.0 45500.0 1.0 197107.0 68800.0 1.59 164782.0 18433.011183049 0.42746201246242 1.7419 0.9041 3652683 Neuro1_000077 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D12 compound treatment 155561.0 -1700.0 -0.04 147205.0 18900.0 0.51 143185.0 -3163.98881695099 -0.0786143549182827 0.2266 0.4345 3652684 Neuro1_000078 OC(=O)c1cccc(Nc2nc(nc3ccccc23)C(F)(F)F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D13 compound treatment 135362.0 -21900.0 -0.59 131386.0 3130.0 0.09 126844.0 -19504.988816951 -0.512477702434477 -0.5821 -0.7432 3652685 Neuro1_000079 Clc1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D14 compound treatment 142931.0 -14300.0 -0.37 172712.0 44500.0 1.11 129969.0 -16379.988816951 -0.425684287315613 0.1777 0.1429 1555545 Neuro1_000080 N(c1ccccc1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D15 compound treatment 155520.0 -1740.0 -0.04 100873.0 -27400.0 -0.89 128266.0 -18082.988816951 -0.472746825545047 -0.8097 -0.8055 1326651 Neuro1_000081 Oc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D16 compound treatment 139907.0 -17400.0 -0.46 135965.0 7710.0 0.22 106813.0 -39535.988816951 -1.11797433809928 -0.7838 -0.6387 1553618 Neuro1_000082 O=S(=O)(Nc1ncccn1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D17 compound treatment 211118.0 53900.0 1.15 171344.0 43100.0 1.08 175868.0 29519.011183049 0.661983084067983 1.6712 0.9757 1414439 Neuro1_000083 Fc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D18 compound treatment 174160.0 16900.0 0.4 145284.0 17000.0 0.46 152388.0 6039.01118304901 0.14560936011115 0.5838 0.9256 3652686 Neuro1_000084 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccc(C)cc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D19 compound treatment 146910.0 -10400.0 -0.27 114140.0 -14100.0 -0.43 120847.0 -25501.988816951 -0.684527488188726 -0.7989 -0.9371 3652687 Neuro1_000085 CCOC(=O)c1nc(Nc2cc(Cl)ccc2O)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D20 compound treatment 166015.0 8750.0 0.21 121079.0 -7180.0 -0.21 136139.0 -10209.988816951 -0.259760831284538 -0.1508 -0.3787 3652688 Neuro1_000086 Cc1cc(C)c2nc(nc(N3CCN(CC3)c4ccccc4F)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D21 compound treatment 195241.0 38000.0 0.85 168524.0 40300.0 1.02 148969.0 2620.01118304901 0.0638738341344498 1.1141 0.8401 3652689 Neuro1_000087 CC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D22 compound treatment 163641.0 6380.0 0.16 202987.0 74700.0 1.7 149498.0 3149.01118304901 0.0766387074206265 1.1151 0.653 3652690 Neuro1_000088 Oc1ccccc1Nc2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D23 mock treatment 165163.0 7900.0 0.19 125399.0 -2860.0 -0.08 159216.0 12867.011183049 0.303592131510333 0.238 0.6447 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 D24 mock treatment 146979.0 -10300.0 -0.26 132039.0 3780.0 0.11 132999.0 -13349.988816951 -0.343318904282285 -0.2886 -0.6458 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E01 compound treatment 106358.0 -50900.0 -1.51 67375.0 -60900.0 -2.3 113349.0 -32999.988816951 -0.910450815404375 -2.7206 -0.9405 1623881 Neuro1_000089 COc1ccc(cc1)c2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E02 compound treatment 139118.0 -18100.0 -0.48 142764.0 14500.0 0.4 128737.0 -17611.988816951 -0.459674450609948 -0.3114 -0.4019 3652691 Neuro1_000090 OC(=O)C(Nc1nc(nc2ccccc12)C(F)(F)F)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E03 compound treatment 142752.0 -14500.0 -0.38 150024.0 21800.0 0.58 132893.0 -13455.988816951 -0.346171241351189 -0.0811 -0.1043 1647041 Neuro1_000091 Cc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E04 compound treatment 122344.0 -34900.0 -0.98 111818.0 -16400.0 -0.51 123923.0 -22425.988816951 -0.595357158571705 -1.2005 -0.9598 1935369 Neuro1_000092 CCOc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E05 compound treatment 181911.0 24700.0 0.57 161066.0 32800.0 0.85 182666.0 36317.011183049 0.798329838680852 1.2811 0.987 1127286 Neuro1_000093 CCOc1ccccc1Nc2nc(nc3ccccc23)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E06 compound treatment 133929.0 -23300.0 -0.63 112219.0 -16000.0 -0.5 130902.0 -15446.988816951 -0.400137304443141 -0.8788 -0.9836 3652692 Neuro1_000094 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E07 compound treatment 130834.0 -26400.0 -0.72 131453.0 3200.0 0.09 131977.0 -14371.988816951 -0.370906971214726 -0.5753 -0.708 1515436 Neuro1_000095 C(Nc1nc(nc2ccccc12)N3CCCCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E08 compound treatment 158286.0 1030.0 0.03 134063.0 5810.0 0.16 147816.0 1467.01118304901 0.0358991180999667 0.1307 0.7655 3652694 Neuro1_000096 COc1cccc2c(nc(nc12)C(Cl)(Cl)Cl)N3CC(C)OC(C)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E09 compound treatment 150623.0 -6640.0 -0.17 120070.0 -8190.0 -0.25 139592.0 -6756.98881695099 -0.169914323096041 -0.3372 -0.9836 1609740 Neuro1_000097 Cc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E10 compound treatment 143338.0 -13900.0 -0.36 154875.0 26600.0 0.7 144687.0 -1661.98881695099 -0.0410900842502266 0.1726 0.218 3652695 Neuro1_000098 COc1ccc(OC)c(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E11 compound treatment 456993.0 300000.0 3.95 156394.0 28100.0 0.74 519947.0 373598.011183049 4.19740225523389 5.1312 0.8829 1181771 Neuro1_000099 C(Nc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E12 compound treatment 155180.0 -2080.0 -0.05 165551.0 37300.0 0.95 149340.0 2991.01118304901 0.0728307252821326 0.5607 0.5873 3652696 Neuro1_000100 COc1ccc(C)cc1Nc2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E13 compound treatment 149071.0 -8190.0 -0.21 112254.0 -16000.0 -0.49 146583.0 234.011183049006 0.00574960461202748 -0.403 -0.7507 1643938 Neuro1_000101 Oc1ccccc1c2nc(Nc3ccc(Cl)c(Cl)c3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E14 compound treatment 125099.0 -32200.0 -0.89 118439.0 -9820.0 -0.3 118030.0 -28318.988816951 -0.767950542001758 -1.128 -0.9306 3652697 Neuro1_000102 Cc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E15 compound treatment 133293.0 -24000.0 -0.65 129350.0 1090.0 0.03 138016.0 -8332.98881695099 -0.210661111647705 -0.4759 -0.7004 3652698 Neuro1_000103 COc1ccccc1N2CCN(CC2)c3nc(nc4ccccc34)c5ccccc5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E16 compound treatment 139756.0 -17500.0 -0.46 155354.0 27100.0 0.71 136871.0 -9477.98881695099 -0.240538211708209 0.0072 0.0081 3652699 Neuro1_000104 COc1ccc(OC)c(Nc2nc(N)c3ccccc3n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E17 compound treatment 143374.0 -13900.0 -0.36 112333.0 -15900.0 -0.49 135294.0 -11054.988816951 -0.282070496232796 -0.6555 -0.9749 3652700 Neuro1_000105 CC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E18 compound treatment 121141.0 -36100.0 -1.01 84800.0 -43500.0 -1.51 113365.0 -32983.988816951 -0.909955254643915 -1.9813 -0.9749 3652701 Neuro1_000106 [O-][N+](=O)c1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E19 compound treatment 135212.0 -22000.0 -0.59 110352.0 -17900.0 -0.56 130073.0 -16275.988816951 -0.422828368753213 -0.9063 -0.9906 1714181 Neuro1_000107 Cc1cc(C)cc(Nc2ncnc3ccc(Br)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E20 compound treatment 144317.0 -12900.0 -0.34 147481.0 19200.0 0.52 138091.0 -8257.98881695099 -0.208712175023335 -0.014 -0.0214 3652702 Neuro1_000108 CN1CCN(CC1)c2nc(Nc3cccc(Cl)c3)nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E21 compound treatment 152391.0 -4870.0 -0.12 107985.0 -20300.0 -0.64 143299.0 -3049.98881695099 -0.0757531969656761 -0.4826 -0.739 1208363 Neuro1_000109 Brc1ccc2ncnc(N(CC=C)CC=C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E22 compound treatment 137637.0 -19600.0 -0.52 117554.0 -10700.0 -0.32 131418.0 -14930.988816951 -0.386079517733325 -0.7104 -0.9805 1578547 Neuro1_000110 CN(C1CCCCC1)c2nc(nc3ccccc23)c4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E23 mock treatment 146509.0 -10800.0 -0.28 107387.0 -20900.0 -0.66 134882.0 -11466.988816951 -0.292994926559007 -0.7087 -0.919 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 E24 mock treatment 169492.0 12200.0 0.29 143800.0 15500.0 0.43 162348.0 15999.011183049 0.373819493318343 0.6318 0.9891 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F01 compound treatment 175095.0 17800.0 0.42 180229.0 52000.0 1.26 156421.0 10072.011183049 0.239747787471279 1.112 0.8211 3652703 Neuro1_000111 COc1ccccc1Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F02 compound treatment 169951.0 12700.0 0.3 152691.0 24400.0 0.65 147946.0 1597.01118304901 0.0390637688354566 0.5738 0.7981 3652704 Neuro1_000112 OCCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F03 compound treatment 252092.0 94800.0 1.84 164467.0 36200.0 0.93 199383.0 53034.011183049 1.11188292573164 2.2382 0.9566 3652705 Neuro1_000113 COC(=O)c1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F04 compound treatment 242885.0 85600.0 1.7 161846.0 33600.0 0.87 169623.0 23274.011183049 0.531803726026524 1.7868 0.9034 3652706 Neuro1_000114 COc1ccc(Nc2nc(nc3ccccc23)N4CCOCC4)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F05 compound treatment 134684.0 -22600.0 -0.6 134001.0 5740.0 0.16 229717.0 83368.011183049 1.61308425701326 0.6763 0.3908 3652707 Neuro1_000115 COc1ccccc1N2CCN(CC2)c3nc(nc4c(C)cc(C)cc34)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F06 compound treatment 134351.0 -22900.0 -0.61 124882.0 -3380.0 -0.1 130421.0 -15927.988816951 -0.413287081406099 -0.6507 -0.8709 1568958 Neuro1_000116 Ic1ccc2ncnc(NCC3CCCO3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F07 compound treatment 182669.0 25400.0 0.59 176891.0 48600.0 1.2 162228.0 15879.011183049 0.371153911118325 1.2441 0.8995 3652708 Neuro1_000117 C1CCN(CC1)c2nc(Nc3ccccc3)nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F08 compound treatment 168945.0 11700.0 0.28 142037.0 13800.0 0.38 140753.0 -5595.98881695099 -0.140172475742632 0.3012 0.6103 1676459 Neuro1_000118 COC(=O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F09 compound treatment 166231.0 8970.0 0.22 147608.0 19400.0 0.52 149499.0 3150.01118304901 0.0766627961489024 0.4724 0.8253 1986166 Neuro1_000119 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)C)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F10 compound treatment 174488.0 17200.0 0.41 258218.0 130000.0 2.55 174046.0 27697.011183049 0.624502974504152 2.0689 0.7785 3652709 Neuro1_000120 Brc1cccc(Nc2ncnc3ccccc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F11 compound treatment 161853.0 4590.0 0.11 139301.0 11000.0 0.31 159888.0 13539.011183049 0.318775842489403 0.427 0.9337 3652710 Neuro1_000121 Clc1cccc(c1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F12 compound treatment 177371.0 20100.0 0.47 167003.0 38700.0 0.98 180319.0 33970.011183049 0.751867336390363 1.2744 0.9621 3652711 Neuro1_000122 O=S(=O)(Nc1nccs1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F13 compound treatment 136855.0 -20400.0 -0.54 114363.0 -13900.0 -0.43 121672.0 -24676.988816951 -0.660417237361334 -0.9404 -0.9848 3652712 Neuro1_000123 O=C(NCc1ccccc1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F14 compound treatment 163303.0 6040.0 0.15 140766.0 12500.0 0.35 146478.0 129.011183049006 0.00317086821592944 0.2875 0.7624 1179362 Neuro1_000124 Cc1ccc(O)c(Nc2nc(nc3ccccc23)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F15 compound treatment 187561.0 30300.0 0.69 128881.0 623.0 0.02 172322.0 25973.011183049 0.588662576666632 0.7498 0.8252 3652713 Neuro1_000125 COCCCNc1ncnc2ccc(I)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F16 compound treatment 153450.0 -3810.0 -0.1 109228.0 -19000.0 -0.59 138566.0 -7782.98881695099 -0.196391838201934 -0.5123 -0.8084 3652714 Neuro1_000126 COc1ccc(cc1Nc2ncnc3ccc(Br)cc23)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F17 compound treatment 122451.0 -34800.0 -0.97 111200.0 -17100.0 -0.53 128599.0 -17749.988816951 -0.463500095946239 -1.1342 -0.9453 1600380 Neuro1_000127 CCOC(=O)c1nc(Nc2ccc(C)c(Cl)c2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F18 compound treatment 135479.0 -21800.0 -0.58 119276.0 -8980.0 -0.27 140017.0 -6331.98881695099 -0.159000001491981 -0.5836 -0.883 3652715 Neuro1_000128 CC(Nc1nc(nc2ccccc12)N3CCCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F19 compound treatment 163704.0 6440.0 0.16 165761.0 37500.0 0.96 150925.0 4576.01118304901 0.110855159152277 0.7065 0.725 3652716 Neuro1_000129 CCOC(=O)c1nc(Nc2ccc(cc2)N3CCOCC3)c4ccccc4n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F20 compound treatment 150382.0 -6880.0 -0.18 133370.0 5110.0 0.15 140135.0 -6213.98881695099 -0.155975196321945 -0.1072 -0.3881 3652717 Neuro1_000130 COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F21 compound treatment 193956.0 36700.0 0.82 164600.0 36300.0 0.93 182268.0 35919.011183049 0.790495308324943 1.4683 0.9976 3652718 Neuro1_000131 COc1ccc(cc1Nc2nc(nc3ccccc23)c4ccccc4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F22 compound treatment 159460.0 2200.0 0.05 134649.0 6390.0 0.18 152793.0 6444.01118304901 0.155172716972027 0.2257 0.9222 3652719 Neuro1_000132 OCCN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F23 mock treatment 135967.0 -21300.0 -0.57 108525.0 -19700.0 -0.62 128154.0 -18194.988816951 -0.475861702955302 -0.9599 -0.9944 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 F24 mock treatment 162547.0 5290.0 0.13 139294.0 11000.0 0.31 171934.0 25585.011183049 0.580545358031515 0.5877 0.8776 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G01 compound treatment 115439.0 -41800.0 -1.2 102792.0 -25500.0 -0.82 118280.0 -28068.988816951 -0.760477463950603 -1.602 -0.9788 1201768 Neuro1_000133 CCCNc1nc(nc2ccccc12)c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G02 compound treatment 224328.0 67100.0 1.39 202397.0 74100.0 1.69 199679.0 53330.011183049 1.11717532825398 2.4224 0.9864 3652720 Neuro1_000134 CCN(CC)c1nc(nc2ccccc12)N3CCOCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G03 compound treatment 177678.0 20400.0 0.48 164478.0 36200.0 0.93 153826.0 7477.01118304901 0.17945318562695 0.9153 0.8647 1236128 Neuro1_000135 CCOc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G04 compound treatment 166691.0 9430.0 0.23 127344.0 -914.0 -0.03 142213.0 -4135.98881695099 -0.103097706031136 0.0571 0.2265 1935323 Neuro1_000136 Cc1ccc(cc1)c2nc(N/N=C/c3ccccc3O)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G05 compound treatment 191025.0 33800.0 0.76 162237.0 34000.0 0.88 163672.0 17323.011183049 0.403098770132628 1.1792 0.9589 1614179 Neuro1_000137 CCOc1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G06 compound treatment 166212.0 8950.0 0.22 128856.0 598.0 0.02 144656.0 -1692.98881695099 -0.0418607924482229 0.1113 0.5014 3652721 Neuro1_000138 CCOc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G07 compound treatment 180717.0 23500.0 0.55 143253.0 15000.0 0.41 164281.0 17932.011183049 0.416486233991863 0.7937 0.9909 1257914 Neuro1_000139 COc1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G08 compound treatment 161396.0 4140.0 0.1 134500.0 6240.0 0.18 147980.0 1631.01118304901 0.0398910041694161 0.1841 0.8844 3652723 Neuro1_000140 COc1cccc2c(nc(nc12)C(Cl)(Cl)Cl)N3CCN(Cc4ccccc4)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G09 compound treatment 163039.0 5780.0 0.14 133627.0 5370.0 0.15 163208.0 16859.011183049 0.392865006599158 0.3968 0.8923 1954230 Neuro1_000141 FC(F)(F)c1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G10 compound treatment 145764.0 -11500.0 -0.3 262512.0 134000.0 2.61 139840.0 -6508.98881695099 -0.163541707038576 1.2394 0.4714 3652724 Neuro1_000142 CCN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G11 compound treatment 168153.0 10900.0 0.26 148336.0 20100.0 0.54 158612.0 12263.011183049 0.28989023528487 0.6322 0.9455 1243756 Neuro1_000143 CCOc1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G12 compound treatment 158464.0 1200.0 0.03 169134.0 40900.0 1.03 164922.0 18573.011183049 0.430523060359928 0.8604 0.7706 3652725 Neuro1_000144 COc1ccc(C)cc1Nc2nc(N)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G13 compound treatment 137010.0 -20300.0 -0.54 111399.0 -16900.0 -0.52 126572.0 -19776.988816951 -0.520122964028875 -0.9128 -0.9999 1154520 Neuro1_000145 CCN(Cc1ccccc1)c2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G14 compound treatment 148996.0 -8260.0 -0.21 126250.0 -2010.0 -0.06 135600.0 -10748.988816951 -0.273976620819226 -0.3142 -0.895 3652726 Neuro1_000146 OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G15 compound treatment 184006.0 26700.0 0.62 149219.0 21000.0 0.56 163321.0 16972.011183049 0.395359981174545 0.9102 0.9842 1361807 Neuro1_000147 Cc1ccc(C)c(Nc2nc(nc3ccccc23)c4ccccc4O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G16 compound treatment 167911.0 10700.0 0.26 127542.0 -716.0 -0.02 131973.0 -14375.988816951 -0.371015331681786 -0.0777 -0.1719 3652727 Neuro1_000148 CCN1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G17 compound treatment 208416.0 51200.0 1.1 152549.0 24300.0 0.65 178424.0 32075.011183049 0.713886355611858 1.4231 0.9711 1383741 Neuro1_000149 CC(=O)Nc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G18 compound treatment 195894.0 38600.0 0.86 165220.0 37000.0 0.94 168762.0 22413.011183049 0.513469813751958 1.3388 0.9721 3652728 Neuro1_000150 COC(=O)c1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G19 compound treatment 164394.0 7130.0 0.17 131869.0 3610.0 0.1 144260.0 -2088.98881695099 -0.0517198617383967 0.1304 0.6238 1379452 Neuro1_000151 CC(C)OC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G20 compound treatment 162020.0 4760.0 0.12 111476.0 -16800.0 -0.52 143004.0 -3344.98881695099 -0.0831615205742175 -0.2806 -0.5203 3652729 Neuro1_000152 COc1ccc(Cc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G21 compound treatment 187860.0 30600.0 0.7 147882.0 19600.0 0.53 162951.0 16602.011183049 0.387184106637779 0.9331 0.9733 1580613 Neuro1_000153 COc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G22 compound treatment 167212.0 9950.0 0.24 223047.0 94800.0 2.04 153804.0 7455.01118304901 0.178937748834247 1.4186 0.6889 3652730 Neuro1_000154 Oc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G23 mock treatment 135082.0 -22200.0 -0.59 131098.0 2840.0 0.08 136191.0 -10157.988816951 -0.258392125991543 -0.4447 -0.6817 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 G24 mock treatment 168287.0 11000.0 0.27 150411.0 22200.0 0.59 175054.0 28705.011183049 0.645288474190589 0.8691 0.9483 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H01 compound treatment 163603.0 6340.0 0.16 171419.0 43200.0 1.08 133410.0 -12938.988816951 -0.332279068857103 0.521 0.457 1141229 Neuro1_000155 Fc1ccccc1c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H02 compound treatment 170482.0 13200.0 0.32 175796.0 47500.0 1.17 166659.0 20310.011183049 0.468284284190208 1.1304 0.8683 1523458 Neuro1_000156 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4ccncc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H03 compound treatment 275003.0 118000.0 2.17 210495.0 82200.0 1.83 217022.0 70673.011183049 1.41296865351702 3.1236 0.9857 3652731 Neuro1_000157 Cc1ccc(OCCN2CCN(CC2)c3nc(NCc4ccccc4)c5ccccc5n3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H04 compound treatment 167341.0 10100.0 0.24 157719.0 29500.0 0.77 135161.0 -11187.988816951 -0.285593705734515 0.4208 0.4909 3652732 Neuro1_000158 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H05 compound treatment 170534.0 13300.0 0.32 188140.0 59900.0 1.42 135444.0 -10904.988816951 -0.278100794987265 0.8441 0.569 3652733 Neuro1_000159 Oc1ccccc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H06 compound treatment 172459.0 15200.0 0.36 159126.0 30900.0 0.8 151358.0 5009.01118304901 0.121175378232675 0.7431 0.8352 1329695 Neuro1_000160 Ic1ccc2ncnc(Nc3ccccc3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H07 compound treatment 165817.0 8560.0 0.21 127006.0 -1250.0 -0.04 131607.0 -14741.988816951 -0.380943038776205 -0.1209 -0.2776 1487640 Neuro1_000161 Oc1ccc(Cl)cc1Nc2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H08 compound treatment 209637.0 52400.0 1.13 231813.0 104000.0 2.17 162620.0 16271.011183049 0.379854150150155 2.1253 0.8576 3652734 Neuro1_000162 CN1CCN(CC1)c2nc(NC3CCCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H09 compound treatment 172829.0 15600.0 0.37 140870.0 12600.0 0.35 145199.0 -1149.98881695099 -0.0283837380296394 0.3995 0.7828 3652735 Neuro1_000163 [O-][N+](=O)c1ccc2ncnc(N(Cc3ccccc3)Cc4ccccc4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H10 compound treatment 169446.0 12200.0 0.29 232967.0 105000.0 2.19 159350.0 13001.011183049 0.306624933817978 1.6115 0.7219 3652736 Neuro1_000164 Ic1cccc(Nc2ncnc3ccccc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H11 compound treatment 129984.0 -27300.0 -0.74 102435.0 -25800.0 -0.83 129063.0 -17285.988816951 -0.450651751113712 -1.1681 -0.9723 3652737 Neuro1_000165 Clc1cccc(c1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H12 compound treatment 164045.0 6780.0 0.17 162059.0 33800.0 0.87 153383.0 7034.01118304901 0.169060195351242 0.6964 0.7712 3652738 Neuro1_000166 Cc1c(Nc2nc(nc3ccccc23)C(F)(F)F)c(=O)n(c4ccccc4)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H13 compound treatment 135171.0 -22100.0 -0.59 109878.0 -18400.0 -0.57 128924.0 -17424.988816951 -0.454496330955538 -0.9344 -0.9938 1433926 Neuro1_000167 Ic1ccc2ncnc(NC3CCCCC3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H14 compound treatment 148723.0 -8540.0 -0.22 132008.0 3750.0 0.11 116849.0 -29499.988816951 -0.803439311450576 -0.5281 -0.6291 3652739 Neuro1_000168 [O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H15 compound treatment 140998.0 -16300.0 -0.43 119172.0 -9090.0 -0.27 122062.0 -24286.988816951 -0.649069584227656 -0.7788 -0.9458 1274605 Neuro1_000169 OC(=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H16 compound treatment 152744.0 -4520.0 -0.11 144394.0 16100.0 0.44 132616.0 -13732.988816951 -0.35363485307266 -0.0151 -0.0261 1469064 Neuro1_000170 Fc1ccc(Nc2ncnc3ccc(Br)cc23)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H17 compound treatment 180906.0 23600.0 0.55 160054.0 31800.0 0.83 153583.0 7234.01118304901 0.173755932711215 0.8944 0.8883 1262527 Neuro1_000171 CCOC(=O)c1nc(Nc2cc(C)cc(C)c2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H18 compound treatment 263056.0 106000.0 2.0 138255.0 10000.0 0.28 217904.0 71555.011183049 1.42729806758103 2.1403 0.8655 3119176 Neuro1_000172 CC(Nc1nc(nc2ccccc12)N3CCNCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H19 compound treatment 160869.0 3610.0 0.09 125258.0 -3000.0 -0.09 135010.0 -11338.988816951 -0.289597629195493 -0.1666 -0.5282 1413519 Neuro1_000173 CCOC(=O)c1nc(Nc2cc(Cl)ccc2OC)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H20 compound treatment 147862.0 -9400.0 -0.24 121860.0 -6400.0 -0.19 117191.0 -29157.988816951 -0.793130589315761 -0.7071 -0.8313 3652740 Neuro1_000174 Cc1cc(C)c2nc(nc(N3CCN(CCO)CC3)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H21 compound treatment 192545.0 35300.0 0.79 174823.0 46600.0 1.15 160758.0 14409.011183049 0.338338890570891 1.3194 0.9163 1557489 Neuro1_000175 C(N1CCN(CC1)c2ncnc3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H22 compound treatment 162181.0 4920.0 0.12 164778.0 36500.0 0.93 144961.0 -1387.98881695099 -0.0342848683142214 0.5888 0.6253 3652741 Neuro1_000176 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)C)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H23 mock treatment 150268.0 -6990.0 -0.18 145829.0 17600.0 0.48 133107.0 -13241.988816951 -0.340414894391899 -0.0231 -0.0376 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 H24 mock treatment 143420.0 -13800.0 -0.36 111080.0 -17200.0 -0.53 124276.0 -22072.988816951 -0.585249424022819 -0.8537 -0.9815 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I01 compound treatment 85171.0 -72100.0 -2.31 68638.0 -59600.0 -2.23 88656.0 -57692.988816951 -1.75345598006947 -3.6378 -0.9931 1985684 Neuro1_000177 COC(=O)c1ccc(Nc2nc(N3CCN(C)CC3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I02 compound treatment 115348.0 -41900.0 -1.2 128640.0 382.0 0.01 107761.0 -38587.988816951 -1.08723115073672 -1.314 -0.8115 3652742 Neuro1_000178 CCN(CC)c1nc(Nc2ccncc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I03 compound treatment 121735.0 -35500.0 -0.99 109218.0 -19000.0 -0.6 111478.0 -34870.988816951 -0.968812127799832 -1.4771 -0.9779 1983321 Neuro1_000179 C(CNc1nc(nc2ccccc12)c3ccccc3)CN4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I04 compound treatment 132846.0 -24400.0 -0.66 129560.0 1300.0 0.04 128092.0 -18256.988816951 -0.477587065366887 -0.634 -0.7788 1935653 Neuro1_000180 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I05 compound treatment 157657.0 396.0 0.01 120026.0 -8230.0 -0.25 145108.0 -1240.98881695099 -0.0306389596881889 -0.1543 -0.6207 1674338 Neuro1_000181 C1CN(CCO1)c2nc(Nc3ccccc3)nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I06 compound treatment 147816.0 -9440.0 -0.24 120388.0 -7870.0 -0.24 134244.0 -12104.988816951 -0.30997285630692 -0.4549 -0.9919 3652743 Neuro1_000182 Cc1c(O)ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I07 compound treatment 145231.0 -12000.0 -0.31 131613.0 3360.0 0.1 142310.0 -4038.98881695099 -0.100647291384322 -0.1824 -0.5347 1141952 Neuro1_000183 Cc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I08 compound treatment 133281.0 -24000.0 -0.65 127213.0 -1040.0 -0.03 128318.0 -18030.988816951 -0.47130146597257 -0.6624 -0.8281 3652745 Neuro1_000184 CN1CCN(CC1)c2nc(NCCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I09 compound treatment 145217.0 -12000.0 -0.31 111120.0 -17100.0 -0.53 135684.0 -10664.988816951 -0.271757731497817 -0.6439 -0.9559 1313914 Neuro1_000185 CCOc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I10 compound treatment 160697.0 3440.0 0.08 157383.0 29100.0 0.76 156793.0 10444.011183049 0.248310147026965 0.6326 0.7844 3652746 Neuro1_000186 CN(C)c1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I11 compound treatment 144514.0 -12700.0 -0.33 145236.0 17000.0 0.46 135870.0 -10478.988816951 -0.266849003067053 -0.0775 -0.1233 1591665 Neuro1_000187 OCCN1CCN(CC1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I12 compound treatment 153778.0 -3480.0 -0.09 162640.0 34400.0 0.88 148461.0 2112.01118304901 0.0515743336776629 0.4899 0.5501 3652747 Neuro1_000188 C(Cc1ccccc1)Nc2nc(nc3ccccc23)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I13 compound treatment 107434.0 -49800.0 -1.47 81683.0 -46600.0 -1.64 102114.0 -44234.988816951 -1.27373198855712 -2.5297 -0.9948 1382464 Neuro1_000189 CC1CC(C)CN(C1)c2nc(nc3ccccc23)c4ccccc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I14 compound treatment 128618.0 -28600.0 -0.78 113282.0 -15000.0 -0.46 134005.0 -12343.988816951 -0.316352092662096 -0.9007 -0.9362 3652748 Neuro1_000190 Cc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I15 compound treatment 149833.0 -7430.0 -0.19 138873.0 10600.0 0.3 129287.0 -17061.988816951 -0.444464043028414 -0.195 -0.3439 3652749 Neuro1_000191 Oc1ccccc1c2nc(Nc3cccc(c3)C(F)(F)F)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I16 compound treatment 141611.0 -15600.0 -0.41 135411.0 7150.0 0.2 140457.0 -5891.98881695099 -0.147733244935761 -0.2052 -0.4272 3652750 Neuro1_000192 COc1ccc(OC)c(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I17 compound treatment 170356.0 13100.0 0.31 142715.0 14500.0 0.4 147273.0 924.011183049006 0.0226515417924173 0.4243 0.8358 1620739 Neuro1_000193 Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I18 compound treatment 147003.0 -10300.0 -0.26 123520.0 -4740.0 -0.14 138186.0 -8162.98881695099 -0.206244941260669 -0.3524 -0.9703 3652751 Neuro1_000194 CC(Nc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-])c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I19 compound treatment 136990.0 -20300.0 -0.54 121682.0 -6580.0 -0.2 132772.0 -13576.988816951 -0.349429763115034 -0.6259 -0.9321 3652752 Neuro1_000195 CC1CCCN(C1)c2nc(nc3ccccc23)c4ccccc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I20 compound treatment 135288.0 -22000.0 -0.59 124985.0 -3270.0 -0.1 127743.0 -18605.988816951 -0.487313244102931 -0.6761 -0.8788 3652753 Neuro1_000196 COc1ccccc1N2CCN(CC2)c3nc(nc4ccccc34)c5cccc(c5)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I21 compound treatment 139728.0 -17500.0 -0.46 100987.0 -27300.0 -0.88 126257.0 -20091.988816951 -0.528995263967561 -1.0814 -0.9591 3652754 Neuro1_000197 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I22 compound treatment 263366.0 106000.0 2.0 229523.0 101000.0 2.14 256701.0 110352.011183049 1.99879046036663 3.5463 0.9995 3652755 Neuro1_000198 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I23 mock treatment 157486.0 225.0 0.01 147798.0 19500.0 0.53 146084.0 -264.988816950994 -0.00652138342751265 0.3047 0.5763 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 I24 mock treatment 163107.0 5850.0 0.14 141481.0 13200.0 0.37 154049.0 7700.01118304901 0.184673757712609 0.4005 0.9227 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J01 compound treatment 148547.0 -8710.0 -0.22 164380.0 36100.0 0.92 124918.0 -21430.988816951 -0.566931694707312 0.0773 0.0699 3652756 Neuro1_000199 Fc1ccccc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J02 compound treatment 155905.0 -1360.0 -0.03 176509.0 48300.0 1.19 131488.0 -14860.988816951 -0.384176332453212 0.4442 0.3558 3652757 Neuro1_000200 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CC4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J03 compound treatment 169111.0 11900.0 0.29 120871.0 -7390.0 -0.22 147410.0 1061.01118304901 0.0259983653809511 0.0524 0.145 3652758 Neuro1_000201 CC(C)(C)Nc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J04 compound treatment 229681.0 72400.0 1.48 174875.0 46600.0 1.15 174809.0 28460.011183049 0.640247887928288 1.8908 0.9532 3209382 Neuro1_000202 Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3nc(NC4CCCC4)c5ccccc5n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J05 compound treatment 139933.0 -17300.0 -0.46 158996.0 30700.0 0.8 136153.0 -10195.988816951 -0.25939228598086 0.0489 0.0511 3652759 Neuro1_000203 Oc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J06 compound treatment 126311.0 -30900.0 -0.85 129470.0 1210.0 0.04 143802.0 -2546.98881695099 -0.063154758500969 -0.5087 -0.5943 1353170 Neuro1_000204 COc1ccc(Nc2ncnc3ccc(I)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J07 compound treatment 170930.0 13700.0 0.33 174245.0 46000.0 1.14 160662.0 14313.011183049 0.336185415352305 1.0412 0.8447 3086809 Neuro1_000205 CN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J08 compound treatment 184107.0 26800.0 0.62 175619.0 47400.0 1.17 157738.0 11389.011183049 0.2699711058143 1.1881 0.8801 3652760 Neuro1_000206 Cc1c(Cl)cccc1Nc2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J09 compound treatment 185922.0 28700.0 0.66 170802.0 42500.0 1.07 172327.0 25978.011183049 0.58876705692954 1.3351 0.9646 3652761 Neuro1_000207 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)c5ccc(C)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J10 compound treatment 389541.0 232000.0 3.42 216631.0 88400.0 1.93 352377.0 206028.011183049 3.04753014644821 4.8497 0.9755 3652762 Neuro1_000208 CC1CN(CC(C)N1)c2nc(nc3ccccc23)N4CCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J11 compound treatment 141371.0 -15900.0 -0.42 132513.0 4260.0 0.12 142408.0 -3940.98881695099 -0.0981732215334991 -0.227 -0.5102 3652763 Neuro1_000209 Clc1cccc(c1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J12 compound treatment 188035.0 30800.0 0.7 181599.0 53300.0 1.29 186282.0 39933.011183049 0.868692065302696 1.6528 0.9677 1170239 Neuro1_000210 Brc1ccc2ncnc(Nc3cccc(OC(=O)c4cccs4)c3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J13 compound treatment 128047.0 -29200.0 -0.8 105778.0 -22500.0 -0.71 118483.0 -27865.988816951 -0.754419379435729 -1.3091 -0.9989 1617762 Neuro1_000211 Ic1ccc2ncnc(NCCN3CCOCC3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J14 compound treatment 161333.0 4070.0 0.1 140262.0 12000.0 0.33 146879.0 530.011183049006 0.0130096420207111 0.258 0.7403 1523583 Neuro1_000212 Oc1cccc(Nc2nc(nc3ccccc23)c4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J15 compound treatment 171030.0 13800.0 0.33 149622.0 21400.0 0.57 153901.0 7552.01118304901 0.181209812609336 0.6265 0.9126 1234275 Neuro1_000213 Ic1ccc2ncnc(Nc3ccc4OCCOc4c3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J16 compound treatment 189374.0 32100.0 0.73 130111.0 1850.0 0.05 155459.0 9110.01118304901 0.21751163731366 0.5777 0.7569 1985883 Neuro1_000214 COc1ccc(Nc2nc(nc3ccccc23)N4CCCC4)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J17 compound treatment 116054.0 -41200.0 -1.18 114040.0 -14200.0 -0.44 127988.0 -18360.988816951 -0.480482912145264 -1.2084 -0.8994 3652764 Neuro1_000215 CCCOc1ccccc1Nc2nc(nc3ccccc23)C(=O)OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J18 compound treatment 147645.0 -9620.0 -0.25 138859.0 10600.0 0.3 165629.0 19280.011183049 0.445941248051616 0.2857 0.4846 3652765 Neuro1_000216 C1CN(CCO1)c2nc(NC3C4CC5CC(C4)CC3C5)c6ccccc6n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J19 compound treatment 190798.0 33500.0 0.76 166074.0 37800.0 0.96 163001.0 16652.011183049 0.388290047084071 1.218 0.9474 1424113 Neuro1_000217 CC(C)Oc1ccccc1Nc2ncnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J20 compound treatment 145095.0 -12200.0 -0.32 129878.0 1620.0 0.05 129369.0 -16979.988816951 -0.442201325715946 -0.4103 -0.7528 3652766 Neuro1_000218 OCCNc1nc(Nc2ccc(Cl)cc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J21 compound treatment 185983.0 28700.0 0.66 184491.0 56200.0 1.35 182985.0 36636.011183049 0.804596258744408 1.6245 0.9532 1120309 Neuro1_000219 COc1ccc(OC)c(Nc2ncnc3ccccc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J22 compound treatment 191779.0 34500.0 0.78 158539.0 30300.0 0.79 155473.0 9124.01118304901 0.217836213646022 1.0317 0.9124 1661495 Neuro1_000220 CC(C)CC(Nc1ncnc2ccc(C)cc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J23 mock treatment 169816.0 12600.0 0.3 139639.0 11400.0 0.32 160499.0 14150.011183049 0.332526041907278 0.5491 0.9992 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 J24 mock treatment 158918.0 1660.0 0.04 129738.0 1480.0 0.04 153342.0 6993.01118304901 0.168096827447433 0.1455 0.8161 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K01 compound treatment 125172.0 -32100.0 -0.89 105877.0 -22400.0 -0.71 115427.0 -30921.988816951 -0.846581835863299 -1.4108 -0.9956 3652767 Neuro1_000221 CC1CCCCN1c2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K02 compound treatment 195344.0 38100.0 0.85 200367.0 72100.0 1.65 177901.0 31552.011183049 0.703329546019323 1.8511 0.9317 3652768 Neuro1_000222 CCN1CCN(CC1)c2nc(N3CCCC(C)C3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K03 compound treatment 170005.0 12700.0 0.31 148924.0 20700.0 0.56 159371.0 13022.011183049 0.307099993164732 0.6755 0.9571 1698023 Neuro1_000223 Clc1ccc(cc1)c2nc(Nc3ccc(I)cc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K04 compound treatment 166013.0 8750.0 0.21 133617.0 5360.0 0.15 141995.0 -4353.98881695099 -0.10861060566264 0.1481 0.5228 3652769 Neuro1_000224 Cc1ccc(cc1)c2nc(N/N=C/c3cc(Br)ccc3O)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K05 compound treatment 170296.0 13000.0 0.31 157778.0 29500.0 0.77 148778.0 2429.01118304901 0.0592541810769538 0.6604 0.791 1623340 Neuro1_000225 Brc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K06 compound treatment 135467.0 -21800.0 -0.58 115052.0 -13200.0 -0.4 122668.0 -23680.988816951 -0.631500228697988 -0.9337 -0.9838 3652771 Neuro1_000226 Oc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K07 compound treatment 403449.0 246000.0 3.54 203085.0 74800.0 1.7 349717.0 203368.011183049 3.02350648641709 4.7704 0.9627 1447318 Neuro1_000227 COc1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K08 compound treatment 171386.0 14100.0 0.34 164428.0 36200.0 0.93 160245.0 13896.011183049 0.326816286831599 0.9179 0.8845 3652773 Neuro1_000228 C1CCC(C1)Nc2nc(Nc3ccc4OCOc4c3)nc5ccccc25 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K09 compound treatment 189495.0 32200.0 0.73 158177.0 29900.0 0.78 170086.0 23737.011183049 0.541623348028665 1.1866 0.9888 1143902 Neuro1_000229 Clc1cccc(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K10 compound treatment 207558.0 50300.0 1.09 257318.0 129000.0 2.54 184030.0 37681.011183049 0.825043505915192 2.5704 0.8917 3652774 Neuro1_000230 CN(C)c1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K11 compound treatment 163882.0 6620.0 0.16 168416.0 40200.0 1.01 166335.0 19986.011183049 0.461271148845273 0.9452 0.8397 1465833 Neuro1_000231 C(Nc1nc(Nc2ccccc2)nc3ccccc13)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K12 compound treatment 196732.0 39500.0 0.88 163358.0 35100.0 0.9 250650.0 104301.011183049 1.91659944224486 2.1343 0.9308 3652775 Neuro1_000232 Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K13 compound treatment 126642.0 -30600.0 -0.84 105443.0 -22800.0 -0.72 126205.0 -20143.988816951 -0.530461802442669 -1.211 -0.9835 1154723 Neuro1_000233 Cc1ccc(Nc2ncnc3ccc(Br)cc23)c(C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K14 compound treatment 169997.0 12700.0 0.31 161476.0 33200.0 0.86 156908.0 10559.011183049 0.250953043135836 0.8168 0.8645 3652776 Neuro1_000234 CN(C)c1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K15 compound treatment 163781.0 6520.0 0.16 135621.0 7360.0 0.21 148783.0 2434.01118304901 0.0593751875199938 0.2464 0.917 1458204 Neuro1_000235 Oc1ccccc1c2nc(Nc3ccc(F)cc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K16 compound treatment 190067.0 32800.0 0.74 182490.0 54200.0 1.31 169970.0 23621.011183049 0.539165716397887 1.4973 0.9357 3652777 Neuro1_000236 COc1ccc(Cl)cc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K17 compound treatment 195958.0 38700.0 0.86 171833.0 43600.0 1.09 194761.0 48412.011183049 1.02811229030978 1.7206 0.9955 1601387 Neuro1_000237 Oc1ccccc1c2nc(Nc3ccccc3Cl)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K18 compound treatment 161338.0 4080.0 0.1 135360.0 7100.0 0.2 128797.0 -17551.988816951 -0.458012281758355 -0.0905 -0.1774 1495821 Neuro1_000238 COc1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K19 compound treatment 531200.0 374000.0 4.42 490870.0 363000.0 4.55 451410.0 305061.011183049 3.79935053940916 7.3738 0.997 1322048 Neuro1_000239 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K20 compound treatment 168948.0 11700.0 0.28 151602.0 23300.0 0.62 156028.0 9679.01118304901 0.230680157672551 0.6556 0.9083 1153244 Neuro1_000240 COc1ccc(cc1)c2nc(NCC=C)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K21 compound treatment 207291.0 50000.0 1.08 169440.0 41200.0 1.04 185275.0 38926.011183049 0.849243980337131 1.7142 0.9948 1320708 Neuro1_000241 Brc1ccc2ncnc(Nc3ccc(cc3)N4CCCC4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K22 compound treatment 177534.0 20300.0 0.48 219544.0 91300.0 1.98 157224.0 10875.011183049 0.258205390735663 1.5676 0.7634 3652778 Neuro1_000242 COc1ccccc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K23 mock treatment 162240.0 4980.0 0.12 143007.0 14700.0 0.41 155253.0 8904.01118304901 0.212732392004414 0.4277 0.902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 K24 mock treatment 171712.0 14500.0 0.35 161282.0 33000.0 0.85 174265.0 27916.011183049 0.629029468514569 1.0553 0.9464 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L01 compound treatment 169490.0 12200.0 0.29 207693.0 79400.0 1.78 140221.0 -6127.98881695099 -0.153772186523065 1.1095 0.6123 3652779 Neuro1_000243 CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L02 compound treatment 148920.0 -8340.0 -0.21 178793.0 50500.0 1.23 137463.0 -8885.98881695099 -0.225061869046249 0.4598 0.3611 3652780 Neuro1_000244 Oc1cccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L03 compound treatment 149809.0 -7450.0 -0.19 123910.0 -4350.0 -0.13 107324.0 -39024.988816951 -1.1013750749971 -0.8198 -0.7287 3652781 Neuro1_000245 CN(Cc1ccccc1)c2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L04 compound treatment 242588.0 85300.0 1.69 171135.0 42900.0 1.07 206662.0 60313.011183049 1.23958568726683 2.3121 0.9814 3652782 Neuro1_000246 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CCO)CC4)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L05 compound treatment 150459.0 -6800.0 -0.17 119194.0 -9060.0 -0.27 123760.0 -22588.988816951 -0.600033088133948 -0.6037 -0.886 3652783 Neuro1_000247 Fc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L06 compound treatment 177263.0 20000.0 0.47 127207.0 -1050.0 -0.03 135642.0 -10706.988816951 -0.272867017034268 0.0963 0.1768 3652784 Neuro1_000248 CC(=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L07 compound treatment 142971.0 -14300.0 -0.37 101863.0 -26400.0 -0.85 106182.0 -40166.988816951 -1.13856187362211 -1.3636 -0.9281 3652785 Neuro1_000249 COc1ccc(cc1)N2CCN(CC2)c3nc(nc4c(C)cc(C)cc34)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L08 compound treatment 205767.0 48500.0 1.05 223495.0 95200.0 2.04 163295.0 16946.011183049 0.394786070411975 2.0171 0.8642 3652786 Neuro1_000250 CCN1CCN(CC1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L09 compound treatment 232434.0 75200.0 1.53 170646.0 42400.0 1.06 187211.0 40862.011183049 0.886534667865391 2.0073 0.9739 3652787 Neuro1_000251 CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L10 compound treatment 190492.0 33200.0 0.75 257251.0 129000.0 2.54 169242.0 22893.011183049 0.523702589809826 2.2022 0.8161 3652788 Neuro1_000252 Cc1ccc2ncnc(Nc3cccc(c3)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L11 compound treatment 192730.0 35500.0 0.8 153589.0 25300.0 0.67 174114.0 27765.011183049 0.625909092766252 1.2103 0.9946 3652789 Neuro1_000253 COCCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L12 compound treatment 188629.0 31400.0 0.71 182665.0 54400.0 1.31 178951.0 32602.011183049 0.724491188977454 1.5891 0.9564 1418789 Neuro1_000254 CC1CCN(CC1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L13 compound treatment 129385.0 -27900.0 -0.76 123795.0 -4460.0 -0.13 121709.0 -24639.988816951 -0.659339293639576 -0.8956 -0.8825 1599005 Neuro1_000255 COc1ccccc1Nc2ncnc3ccc(I)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L14 compound treatment 138120.0 -19100.0 -0.51 138336.0 10100.0 0.28 122577.0 -23771.988816951 -0.63413364448676 -0.4962 -0.5772 1165430 Neuro1_000256 CC(=O)Nc1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L15 compound treatment 141558.0 -15700.0 -0.41 157250.0 29000.0 0.76 126280.0 -20068.988816951 -0.528346775082604 -0.1041 -0.1028 1624986 Neuro1_000257 Oc1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L16 compound treatment 160762.0 3500.0 0.09 130502.0 2240.0 0.06 139553.0 -6795.98881695099 -0.17091743593331 -0.0115 -0.0569 1706455 Neuro1_000258 O=C(CCc1ccccc1)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L17 compound treatment 141991.0 -15300.0 -0.4 119388.0 -8870.0 -0.27 110625.0 -35723.988816951 -0.995693267002335 -0.9593 -0.8678 3652790 Neuro1_000259 CCOC(=O)c1nc(Nc2cc(ccc2O)[N+](=O)[O-])c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L18 compound treatment 167410.0 10100.0 0.25 122405.0 -5850.0 -0.17 130338.0 -16010.988816951 -0.415560630855023 -0.1984 -0.3868 3211569 Neuro1_000260 CC(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L19 compound treatment 181126.0 23900.0 0.55 122846.0 -5410.0 -0.16 120862.0 -25486.988816951 -0.68408783418201 -0.1671 -0.1866 1534926 Neuro1_000261 CC(C)C(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L20 compound treatment 189967.0 32700.0 0.74 189571.0 61300.0 1.45 151761.0 5412.01118304901 0.130754744814933 1.3409 0.8207 3652791 Neuro1_000262 C(Nc1nc(nc2ccccc12)N3CCOCC3)C4CCCO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L21 compound treatment 182557.0 25300.0 0.59 152207.0 23900.0 0.64 140785.0 -5563.98881695099 -0.139355993104108 0.6262 0.7137 1624571 Neuro1_000263 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4cccs4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L22 compound treatment 166295.0 9030.0 0.22 216265.0 88000.0 1.93 149588.0 3239.01118304901 0.0788060675759562 1.2846 0.6618 1447467 Neuro1_000264 COc1ccc(CCNc2ncnc3ccccc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L23 mock treatment 193889.0 36600.0 0.82 161953.0 33700.0 0.87 164634.0 18285.011183049 0.424223183890017 1.2213 0.9622 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 L24 mock treatment 190883.0 33600.0 0.76 167516.0 39300.0 0.99 178065.0 31716.011183049 0.706643393580918 1.4213 0.9886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M01 compound treatment 86623.0 -70600.0 -2.25 69895.0 -58400.0 -2.17 89855.0 -56493.988816951 -1.70854411796806 -3.5424 -0.9932 3652792 Neuro1_000265 Oc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M02 compound treatment 132937.0 -24300.0 -0.66 132979.0 4720.0 0.13 121732.0 -24616.988816951 -0.658669365605684 -0.681 -0.7253 3652793 Neuro1_000266 CCN(CC)c1nc(nc2ccccc12)N3CCN(C)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M03 compound treatment 175985.0 18700.0 0.44 167005.0 38700.0 0.98 157235.0 10886.011183049 0.258457585546914 0.9718 0.8769 1304107 Neuro1_000267 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M04 compound treatment 152206.0 -5050.0 -0.13 129692.0 1430.0 0.04 148162.0 1813.01118304901 0.0443160298369257 -0.0244 -0.1725 3652794 Neuro1_000268 Cc1ccc(cc1)c2nc(N/N=C/c3c(O)ccc4ccccc34)c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M05 compound treatment 190975.0 33700.0 0.76 185674.0 57400.0 1.37 173314.0 26965.011183049 0.609330401154487 1.5853 0.9407 1282699 Neuro1_000269 CC(Nc1nc(nc2ccccc12)c3cccnc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M06 compound treatment 138054.0 -19200.0 -0.51 126344.0 -1910.0 -0.06 133748.0 -12600.988816951 -0.323223476680576 -0.5128 -0.8468 3652796 Neuro1_000270 COc1cc2ncnc(Nc3c(C)n(C)n(c4ccccc4)c3=O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M07 compound treatment 140715.0 -16500.0 -0.43 177916.0 49700.0 1.22 140109.0 -6239.98881695099 -0.156641472964496 0.3611 0.2774 1294207 Neuro1_000271 Clc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M08 compound treatment 137660.0 -19600.0 -0.52 124378.0 -3880.0 -0.11 127912.0 -18436.988816951 -0.482600448591805 -0.6449 -0.8973 3652797 Neuro1_000272 Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M09 compound treatment 146528.0 -10700.0 -0.28 117099.0 -11200.0 -0.34 131787.0 -14561.988816951 -0.376057411862155 -0.5721 -0.9924 1726085 Neuro1_000273 OCCN1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M10 compound treatment 152133.0 -5130.0 -0.13 134957.0 6700.0 0.19 149886.0 3537.01118304901 0.0859734221778539 0.0841 0.3428 3652798 Neuro1_000274 COc1ccc(OC)c(Nc2nc(N3CCCCC3)c4ccccc4n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M11 compound treatment 156620.0 -641.0 -0.02 166932.0 38700.0 0.98 149906.0 3557.01118304901 0.0864539574542337 0.6072 0.6163 1627384 Neuro1_000275 C(CN1CCOCC1)Nc2nc(nc3ccccc23)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M12 compound treatment 144564.0 -12700.0 -0.33 165994.0 37700.0 0.96 149746.0 3397.01118304901 0.0826079319530933 0.4119 0.4044 3652799 Neuro1_000276 COc1ccc(OC)c(Nc2nc(NCCO)c3ccccc3n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M13 compound treatment 116180.0 -41100.0 -1.17 109365.0 -18900.0 -0.59 135345.0 -11003.988816951 -0.280720340986718 -1.1798 -0.8789 1298176 Neuro1_000277 CCCOc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M14 compound treatment 155541.0 -1720.0 -0.04 171275.0 43000.0 1.08 142079.0 -4269.98881695099 -0.106485420565081 0.5351 0.4943 3652800 Neuro1_000278 CCN1CCN(CC1)c2nc(NCCO)c3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M15 compound treatment 133375.0 -23900.0 -0.64 146110.0 17900.0 0.49 136728.0 -9620.98881695099 -0.2442859279539 -0.2317 -0.2752 1359384 Neuro1_000279 CC(Nc1ncnc2ccc(Br)cc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M16 compound treatment 187050.0 29800.0 0.68 166637.0 38400.0 0.97 175107.0 28758.011183049 0.646377922921362 1.3293 0.9821 3652801 Neuro1_000280 Cc1ccccc1Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M17 compound treatment 148955.0 -8310.0 -0.21 139287.0 11000.0 0.31 151145.0 4796.01118304901 0.116102287968027 0.1218 0.3112 3652802 Neuro1_000281 Oc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M18 compound treatment 141900.0 -15400.0 -0.4 120234.0 -8020.0 -0.24 143402.0 -2946.98881695099 -0.0731699758367457 -0.413 -0.8714 3652803 Neuro1_000282 Clc1ccc2nc(nc(N3CCCCC3)c2c1)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M19 compound treatment 139255.0 -18000.0 -0.48 124998.0 -3260.0 -0.1 151363.0 5014.01118304901 0.121294381254627 -0.2597 -0.5196 1533661 Neuro1_000283 CCCOc1ccc(cc1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M20 compound treatment 141091.0 -16200.0 -0.42 130580.0 2320.0 0.07 144291.0 -2057.98881695099 -0.0509471349351517 -0.2358 -0.5452 3652804 Neuro1_000284 [O-][N+](=O)c1cccc(c1)c2nc(N3CCN(CC3)c4ccccc4)c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M21 compound treatment 177652.0 20400.0 0.48 115502.0 -12800.0 -0.39 152052.0 5703.01118304901 0.137656433198522 0.1315 0.208 1672231 Neuro1_000285 CCOc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M22 compound treatment 129529.0 -27700.0 -0.76 116945.0 -11300.0 -0.34 128020.0 -18328.988816951 -0.479591656650725 -0.9113 -0.9506 3652805 Neuro1_000286 [O-][N+](=O)c1cccc(c1)c2nc(N3CCCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M23 mock treatment 161165.0 3900.0 0.1 110399.0 -17900.0 -0.56 136449.0 -9899.98881695099 -0.251608409365527 -0.4105 -0.6648 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 M24 mock treatment 154454.0 -2810.0 -0.07 119525.0 -8730.0 -0.26 142662.0 -3686.98881695099 -0.0917683422969438 -0.245 -0.8553 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N01 compound treatment 141888.0 -15400.0 -0.4 91987.0 -36300.0 -1.22 126491.0 -19857.988816951 -0.522402522725292 -1.2379 -0.893 3652806 Neuro1_000287 [O-][N+](=O)c1cccc(c1)c2nc(Nc3ccc(F)c(F)c3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N02 compound treatment 126895.0 -30400.0 -0.84 132742.0 4480.0 0.13 117284.0 -29064.988816951 -0.790331822942238 -0.8646 -0.7473 3652807 Neuro1_000288 CCN(CC)CCCNc1nc(nc2ccccc12)c3ccc(OC)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N03 compound treatment 150305.0 -6960.0 -0.18 139263.0 11000.0 0.31 136992.0 -9356.98881695099 -0.237369911477484 -0.0622 -0.146 3652808 Neuro1_000289 OCCNc1nc(nc2ccccc12)N3CCN(Cc4ccccc4)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N04 compound treatment 142199.0 -15100.0 -0.39 143440.0 15200.0 0.42 143864.0 -2484.98881695099 -0.0616047740221628 -0.0222 -0.0384 3652809 Neuro1_000290 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3nc(NC4CCCC4)c5ccccc5n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N05 compound treatment 118254.0 -39000.0 -1.11 111576.0 -16700.0 -0.52 140555.0 -5793.98881695099 -0.145228356170048 -1.0202 -0.8304 3652810 Neuro1_000291 Cc1cc(C)c2nc(nc(NCc3ccc4OCOc4c3)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N06 compound treatment 128808.0 -28500.0 -0.78 127723.0 -535.0 -0.02 138150.0 -8198.98881695099 -0.20717970642906 -0.5775 -0.7176 3652811 Neuro1_000292 OCCOCCNc1ncnc2ccc(I)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N07 compound treatment 128546.0 -28700.0 -0.79 107488.0 -20800.0 -0.65 116862.0 -29486.988816951 -0.803046984755608 -1.2945 -0.9961 3652812 Neuro1_000293 Cc1cc(C)c2nc(nc(NCCCN3CCOCC3)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N08 compound treatment 152936.0 -4320.0 -0.11 112346.0 -15900.0 -0.49 133358.0 -12990.988816951 -0.333674108690842 -0.5393 -0.8933 1144684 Neuro1_000294 Cc1ccc(O)c(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N09 compound treatment 193150.0 35900.0 0.81 167120.0 38900.0 0.99 165146.0 18797.011183049 0.435415268029858 1.2863 0.9556 3652813 Neuro1_000295 C1CN(CCO1)c2ccc(Nc3nc(nc4ccccc34)N5CCOCC5)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N10 compound treatment 155583.0 -1680.0 -0.04 152843.0 24600.0 0.65 154552.0 8203.01118304901 0.196422087423697 0.4665 0.6822 3652814 Neuro1_000296 OC(=O)C1CCCN1c2nc(nc3ccccc23)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N11 compound treatment 147944.0 -9320.0 -0.24 170219.0 42000.0 1.05 147763.0 1414.01118304901 0.0346081439898449 0.4901 0.4534 3652815 Neuro1_000297 CCN(CC)CCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N12 compound treatment 173765.0 16500.0 0.39 179309.0 51100.0 1.25 175860.0 29511.011183049 0.661819400567832 1.3275 0.9068 1650814 Neuro1_000298 N(c1ccc(Oc2ccccc2)cc1)c3ncnc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N13 compound treatment 136368.0 -20900.0 -0.56 126140.0 -2120.0 -0.06 122428.0 -23920.988816951 -0.638449224796306 -0.7258 -0.8545 3652816 Neuro1_000299 CC(=O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N14 compound treatment 139956.0 -17300.0 -0.46 118294.0 -9960.0 -0.3 108365.0 -37983.988816951 -1.06775983750488 -1.0531 -0.8781 3652817 Neuro1_000300 COc1ccc(Nc2nc(nc3ccccc23)N4CCCCC4)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N15 compound treatment 163981.0 6720.0 0.16 141128.0 12900.0 0.36 149576.0 3227.01118304901 0.0785171592821413 0.346 0.8644 3652818 Neuro1_000301 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)C(=O)c4ccc(Cl)cc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N16 compound treatment 127845.0 -29400.0 -0.81 118735.0 -9520.0 -0.29 129684.0 -16664.988816951 -0.433521242531863 -0.8814 -0.9187 1426920 Neuro1_000302 CN(C1CCN(C)CC1)c2nc(nc3ccccc23)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N17 compound treatment 165411.0 8150.0 0.2 126828.0 -1430.0 -0.04 132214.0 -14134.988816951 -0.364491968618055 -0.12 -0.2877 1368755 Neuro1_000303 CCOC(=O)c1nc(Nc2ccc(F)cc2)c3ccccc3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N18 compound treatment 158847.0 1590.0 0.04 121553.0 -6700.0 -0.2 138387.0 -7961.98881695099 -0.201030015832314 -0.2086 -0.7292 3652819 Neuro1_000304 [O-][N+](=O)c1cc(ccc1NCCCNc2nc(nc3ccccc23)N4CCOCC4)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N19 compound treatment 154447.0 -2810.0 -0.07 145580.0 17300.0 0.47 131993.0 -14355.988816951 -0.370473559372448 0.0179 0.0296 1549121 Neuro1_000305 COc1ccc(Cl)cc1Nc2ncnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N20 compound treatment 130420.0 -26800.0 -0.73 120813.0 -7440.0 -0.22 117594.0 -28754.988816951 -0.781016405022893 -1.0004 -0.9165 3652820 Neuro1_000306 Cc1cc(C)c2nc(nc(N3CCN(Cc4ccccc4)CC3)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N21 compound treatment 142196.0 -15100.0 -0.39 124392.0 -3870.0 -0.11 131928.0 -14420.988816951 -0.372234593882449 -0.5081 -0.9174 1173401 Neuro1_000307 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)C4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N22 compound treatment 202252.0 45000.0 0.99 173889.0 45600.0 1.13 183396.0 37047.011183049 0.81265290733891 1.693 0.9912 1191667 Neuro1_000308 Fc1ccccc1c2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N23 mock treatment 159955.0 2690.0 0.07 140916.0 12700.0 0.35 157892.0 11543.011183049 0.27348883327612 0.3989 0.8869 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 N24 mock treatment 162580.0 5320.0 0.13 133417.0 5160.0 0.15 152903.0 6554.01118304901 0.157765887695575 0.2513 0.997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O01 compound treatment 114720.0 -42500.0 -1.22 166115.0 37900.0 0.96 115402.0 -30946.988816951 -0.847344384227513 -0.6378 -0.3602 1510828 Neuro1_000309 Fc1ccccc1c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O02 compound treatment 170918.0 13700.0 0.33 196230.0 68000.0 1.58 158811.0 12462.011183049 0.294410334899034 1.2685 0.7754 3652821 Neuro1_000310 CC(Nc1nc(nc2ccccc12)N3CCN(C)CC3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O03 compound treatment 175030.0 17800.0 0.42 168064.0 39800.0 1.01 146116.0 -232.988816950994 -0.00573326008735634 0.8204 0.7523 1168079 Neuro1_000311 C1CN(CCO1)c2nc(nc3ccccc23)N4CCN(CC4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O04 compound treatment 157835.0 574.0 0.01 103089.0 -25200.0 -0.81 143224.0 -3124.98881695099 -0.0776352941387934 -0.5024 -0.6197 3652822 Neuro1_000312 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4cccnc4)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O05 compound treatment 140905.0 -16400.0 -0.43 110348.0 -17900.0 -0.56 132217.0 -14131.988816951 -0.36441083349859 -0.7801 -0.9845 1975084 Neuro1_000313 CC(C)(C)c1ccc(cc1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O06 compound treatment 149748.0 -7510.0 -0.19 126101.0 -2160.0 -0.06 130356.0 -15992.988816951 -0.415067460217658 -0.3868 -0.838 3652824 Neuro1_000314 COc1ccc(CNc2nc(nc3c(OC)cccc23)C(Cl)(Cl)Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O07 compound treatment 204334.0 47100.0 1.03 156430.0 28200.0 0.74 164506.0 18157.011183049 0.421419658219166 1.2637 0.947 1535722 Neuro1_000315 CN(C)c1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O08 compound treatment 146512.0 -10700.0 -0.28 159097.0 30800.0 0.8 150054.0 3705.01118304901 0.0900079854557062 0.3555 0.4162 3652825 Neuro1_000316 CCN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O09 compound treatment 199663.0 42400.0 0.94 170764.0 42500.0 1.07 170810.0 24461.011183049 0.556923582912861 1.4776 0.9694 1201288 Neuro1_000317 Cc1c(Cl)cccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O10 compound treatment 189168.0 31900.0 0.73 240163.0 112000.0 2.3 154929.0 8580.01118304901 0.205202856107016 1.8644 0.7707 3652826 Neuro1_000318 Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O11 compound treatment 287315.0 130000.0 2.33 165297.0 37000.0 0.94 160323.0 13974.011183049 0.328570638758494 2.0809 0.8204 1556983 Neuro1_000319 OCCN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O12 compound treatment 148813.0 -8450.0 -0.22 156733.0 28500.0 0.75 154111.0 7762.01118304901 0.186123898146478 0.414 0.5176 3652827 Neuro1_000320 C1CCC(CC1)Nc2nc(nc3ccccc23)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O13 compound treatment 151169.0 -6090.0 -0.15 114978.0 -13300.0 -0.41 133469.0 -12879.988816951 -0.330696840265934 -0.5145 -0.9427 1641717 Neuro1_000321 COc1ccc(OC)c(Nc2ncnc3ccc(Br)cc23)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O14 compound treatment 157434.0 173.0 0.0 148852.0 20600.0 0.56 127247.0 -19101.988816951 -0.501177336779447 0.0336 0.045 3652828 Neuro1_000322 CN(C)c1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O15 compound treatment 155326.0 -1930.0 -0.05 148689.0 20400.0 0.55 136578.0 -9770.98881695099 -0.248221017883894 0.1468 0.2421 3652829 Neuro1_000323 CCCOc1ccc(cc1)c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O16 compound treatment 144648.0 -12600.0 -0.33 128057.0 -201.0 -0.01 122748.0 -23600.988816951 -0.629186560681811 -0.5555 -0.7833 3652830 Neuro1_000324 Cc1ccc(OCCN2CCN(CC2)c3nc(NCc4ccco4)c5ccccc5n3)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O17 compound treatment 132654.0 -24600.0 -0.66 111857.0 -16400.0 -0.51 132771.0 -13577.988816951 -0.349456704391881 -0.8779 -0.9694 1330225 Neuro1_000325 CCCN(CCC)c1ncnc2ccc(Br)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O18 compound treatment 145733.0 -11500.0 -0.3 131542.0 3280.0 0.09 145443.0 -905.988816950994 -0.0223434369508688 -0.1306 -0.4168 3652831 Neuro1_000326 COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-])c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O19 compound treatment 175533.0 18300.0 0.43 131384.0 3130.0 0.09 154155.0 7806.01118304901 0.187152682278752 0.4091 0.854 1494026 Neuro1_000327 CC1CCCCN1c2nc(nc3ccccc23)c4ccccc4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O20 compound treatment 164780.0 7520.0 0.18 143773.0 15500.0 0.43 146286.0 -62.9888169509941 -0.00154912956208707 0.3507 0.7567 1736348 Neuro1_000328 COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4ccccc4F)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O21 compound treatment 183703.0 26400.0 0.61 139196.0 10900.0 0.31 173298.0 26949.011183049 0.608998020069534 0.8801 0.9623 1492306 Neuro1_000329 COc1ccc(Cl)cc1Nc2ncnc3ccc(Br)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O22 compound treatment 151604.0 -5660.0 -0.14 145657.0 17400.0 0.47 150107.0 3758.01118304901 0.0912798841020233 0.2436 0.4835 3652832 Neuro1_000330 Fc1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O23 mock treatment 169690.0 12400.0 0.3 140029.0 11800.0 0.33 160002.0 13653.011183049 0.321345327620982 0.5469 0.9992 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 O24 mock treatment 155741.0 -1520.0 -0.04 147704.0 19400.0 0.53 160986.0 14637.011183049 0.343448236938551 0.4801 0.7627 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P01 compound treatment 140375.0 -16900.0 -0.44 159670.0 31400.0 0.82 134172.0 -12176.988816951 -0.311893532387546 0.0348 0.0355 3652833 Neuro1_000331 [O-][N+](=O)c1cccc(c1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P02 compound treatment 160597.0 3340.0 0.08 194513.0 66300.0 1.54 133267.0 -13081.988816951 -0.336116631552335 0.7448 0.4708 3652834 Neuro1_000332 Oc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P03 compound treatment 185693.0 28400.0 0.65 168163.0 39900.0 1.01 148278.0 1929.01118304901 0.0471336386137697 0.9863 0.8204 3652835 Neuro1_000333 Cc1cc(C)c2nc(nc(NCCCN3CCCC3=O)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P04 compound treatment 143209.0 -14100.0 -0.37 191356.0 63100.0 1.48 136813.0 -9535.98881695099 -0.242057825206893 0.5056 0.3267 3652836 Neuro1_000334 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P05 compound treatment 258566.0 101000.0 1.93 337365.0 209000.0 3.44 163727.0 17378.011183049 0.404309883179881 3.3356 0.8411 3652837 Neuro1_000335 OCCNc1nc(Nc2ccc(Br)cc2)nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P06 compound treatment 134546.0 -22700.0 -0.61 118641.0 -9620.0 -0.29 115468.0 -30880.988816951 -0.845331562258753 -1.0068 -0.9311 1442987 Neuro1_000336 CC(O)CNc1ncnc2ccc(I)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P07 compound treatment 170845.0 13600.0 0.33 164258.0 36000.0 0.92 117680.0 -28668.988816951 -0.778435883530759 0.2704 0.2164 3652838 Neuro1_000337 Cc1cc(C)c2nc(nc(N3CCN(CC3)C(=O)c4ccco4)c2c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P08 compound treatment 178538.0 21300.0 0.5 158964.0 30700.0 0.8 137265.0 -9083.98881695099 -0.230231156825593 0.6166 0.6356 1685272 Neuro1_000338 Oc1ccc(Cl)cc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P09 compound treatment 181729.0 24500.0 0.57 168638.0 40400.0 1.02 143947.0 -2401.98881695099 -0.0595307904680978 0.8819 0.755 3652839 Neuro1_000339 [O-][N+](=O)c1ccc(NCCNc2nc(nc3ccccc23)N4CCCC4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P10 compound treatment 163449.0 6190.0 0.15 149432.0 21200.0 0.57 158507.0 12158.011183049 0.28750298220635 0.5823 0.888 3652840 Neuro1_000340 OC(=O)C1CCN(CC1)c2nc(nc3ccccc23)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P11 compound treatment 260427.0 103000.0 1.96 322180.0 194000.0 3.29 218930.0 72581.011183049 1.44388458754399 3.8663 0.9443 3652841 Neuro1_000341 CN(C)CCCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P12 compound treatment 206402.0 49100.0 1.07 174652.0 46400.0 1.15 176864.0 30515.011183049 0.682301333755718 1.6728 0.9786 3652842 Neuro1_000342 CCCCOc1ccccc1Nc2ncnc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P13 compound treatment 142886.0 -14400.0 -0.38 132563.0 4310.0 0.12 131876.0 -14472.988816951 -0.373643992660328 -0.3612 -0.6647 1617765 Neuro1_000343 Ic1ccc2ncnc(NCc3ccco3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P14 compound treatment 173602.0 16300.0 0.39 170362.0 42100.0 1.06 151872.0 5523.01118304901 0.133388870773593 0.9112 0.8039 1544623 Neuro1_000344 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4cccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P15 compound treatment 160735.0 3470.0 0.09 125027.0 -3230.0 -0.09 142904.0 -3444.98881695099 -0.0856761118592852 -0.0548 -0.3557 1134738 Neuro1_000345 Ic1ccc2ncnc(NCCc3ccccc3)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P16 compound treatment 116749.0 -40500.0 -1.15 95337.0 -32900.0 -1.09 122970.0 -23378.988816951 -0.622773094564641 -1.6555 -0.9706 1366684 Neuro1_000346 C1CN(CCN1c2ncnc3ccccc23)c4ncnc5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P17 compound treatment 161381.0 4120.0 0.1 123121.0 -5140.0 -0.15 132152.0 -14196.988816951 -0.366169138353388 -0.2406 -0.5878 3652843 Neuro1_000347 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)C(=O)OCC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P18 compound treatment 187122.0 29900.0 0.68 171137.0 42900.0 1.07 162569.0 16220.011183049 0.378723425928237 1.2326 0.9286 3652844 Neuro1_000348 Cc1ccc(C)c(Nc2nc(NCCO)c3ccccc3n2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P19 compound treatment 164038.0 6780.0 0.17 140939.0 12700.0 0.35 145205.0 -1143.98881695099 -0.0282350896040073 0.2822 0.7245 1361396 Neuro1_000349 C(N1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P20 compound treatment 175565.0 18300.0 0.43 182241.0 54000.0 1.31 143565.0 -2783.98881695099 -0.0690855694685612 0.9633 0.6998 3652845 Neuro1_000350 COc1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P21 compound treatment 202600.0 45300.0 0.99 152922.0 24700.0 0.66 146352.0 3.01118304900592 7.40401731678649E-5 0.9525 0.7999 1450719 Neuro1_000351 CCCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P22 compound treatment 143275.0 -14000.0 -0.36 165125.0 36900.0 0.94 168047.0 21698.011183049 0.498171931905187 0.6205 0.5514 3652846 Neuro1_000352 CN(C)CCCNc1ncnc2ccc(Br)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P23 mock treatment 198731.0 41500.0 0.92 179870.0 51600.0 1.26 173274.0 26925.011183049 0.608499388930569 1.6074 0.9616 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2435 P24 mock treatment 135785.0 -21500.0 -0.57 123294.0 -4960.0 -0.15 136847.0 -9501.98881695099 -0.241166944622024 -0.555 -0.8684 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A01 compound treatment 115641.0 -41600.0 -1.19 90223.0 -38000.0 -1.29 121099.0 -25249.988816951 -0.677147635034538 -1.8221 -0.969 3186439 PK04Pur_000242 CCCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A02 compound treatment 148858.0 -8400.0 -0.22 138272.0 10000.0 0.28 133404.0 -12944.988816951 -0.332440009485992 -0.1544 -0.3182 2143237 PK04Pur_000243 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A03 compound treatment 134952.0 -22300.0 -0.6 129183.0 925.0 0.03 124121.0 -22227.988816951 -0.589684523779236 -0.6698 -0.7977 3186457 PK04Pur_000244 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A04 compound treatment 172971.0 15700.0 0.37 149768.0 21500.0 0.58 150782.0 4433.01118304901 0.10744053038175 0.6116 0.8779 2144457 PK04Pur_000245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A05 compound treatment 138576.0 -18700.0 -0.49 137900.0 9640.0 0.27 130919.0 -15429.988816951 -0.399673356507629 -0.3602 -0.5215 3186522 PK04Pur_000246 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A06 compound treatment 175403.0 18100.0 0.43 157219.0 29000.0 0.76 164103.0 17754.011183049 0.412578505520441 0.9238 0.9581 2142097 PK04Pur_000247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A07 compound treatment 156573.0 -688.0 -0.02 154873.0 26600.0 0.7 160738.0 14389.011183049 0.337890356102449 0.5909 0.7576 3186732 PK04Pur_000248 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A08 compound treatment 164094.0 6830.0 0.17 151851.0 23600.0 0.63 152850.0 6501.01118304901 0.156516679007262 0.5502 0.8215 2143945 PK04Pur_000249 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A09 compound treatment 158810.0 1550.0 0.04 136061.0 7800.0 0.22 144850.0 -1498.98881695099 -0.0370402438051239 0.1279 0.5647 3068183 PK04Pur_000250 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A10 compound treatment 165092.0 7830.0 0.19 164044.0 35800.0 0.92 180469.0 34120.011183049 0.754855825773527 1.0751 0.894 2144817 PK04Pur_000251 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A11 compound treatment 150609.0 -6650.0 -0.17 127526.0 -732.0 -0.02 144002.0 -2346.98881695099 -0.0581570915119705 -0.1436 -0.7966 3187290 PK04Pur_000252 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A12 compound treatment 178959.0 21700.0 0.51 165104.0 36800.0 0.94 190097.0 43748.011183049 0.941365974060378 1.3796 0.9687 2144053 PK04Pur_000253 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A13 mock treatment 93443.0 -63800.0 -1.98 74088.0 -54200.0 -1.98 100203.0 -46145.988816951 -1.3387309872943 -3.0584 -0.9857 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A14 mock treatment 118026.0 -39200.0 -1.11 118190.0 -10100.0 -0.3 108629.0 -37719.988816951 -1.05927737682361 -1.4293 -0.9127 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A15 compound treatment 146137.0 -11100.0 -0.29 131272.0 3010.0 0.09 134974.0 -11374.988816951 -0.290552818112467 -0.2836 -0.6792 3068605 PK04Pur_000254 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A16 compound treatment 152031.0 -5230.0 -0.13 128647.0 389.0 0.01 145825.0 -523.988816950994 -0.0129063562407127 -0.0775 -0.5796 2144025 PK04Pur_000255 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A17 compound treatment 143403.0 -13900.0 -0.36 123900.0 -4360.0 -0.13 141565.0 -4783.98881695099 -0.11950819670296 -0.3516 -0.8761 3067972 PK04Pur_000256 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A18 compound treatment 161327.0 4070.0 0.1 137657.0 9400.0 0.26 141229.0 -5119.98881695099 -0.128045325967321 0.1361 0.4394 2143969 PK04Pur_000257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A19 mock treatment 151523.0 -5740.0 -0.15 221663.0 93400.0 2.02 144927.0 -1421.98881695099 -0.0351286429307417 1.059 0.5241 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A20 mock treatment 158513.0 1250.0 0.03 127731.0 -527.0 -0.02 139874.0 -6474.98881695099 -0.162668869829277 -0.0848 -0.5098 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A21 mock treatment 157692.0 431.0 0.01 130146.0 1890.0 0.05 149959.0 3610.01118304901 0.0877270750461537 0.0883 0.8505 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A22 mock treatment 153978.0 -3280.0 -0.08 140703.0 12400.0 0.35 153106.0 6757.01118304901 0.162546672675044 0.2454 0.6285 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A23 mock treatment 166694.0 9430.0 0.23 131127.0 2870.0 0.08 151281.0 4932.01118304901 0.119342247626057 0.2485 0.9177 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 A24 mock treatment 156524.0 -737.0 -0.02 132775.0 4520.0 0.13 163983.0 17634.011183049 0.409941664134655 0.3005 0.6986 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B01 compound treatment 153413.0 -3850.0 -0.1 118395.0 -9860.0 -0.3 142432.0 -3916.98881695099 -0.0975675728806059 -0.284 -0.867 2141420 PK04Pur_000258 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B02 compound treatment 189442.0 32200.0 0.73 135454.0 7200.0 0.2 165694.0 19345.011183049 0.447355410928872 0.7979 0.9057 3000708 PK04Pur_000259 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B03 compound treatment 178237.0 21000.0 0.49 120551.0 -7710.0 -0.23 146586.0 237.011183049006 0.00582325671876383 0.1543 0.2841 2141142 PK04Pur_000260 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B04 compound treatment 207696.0 50400.0 1.09 120298.0 -7960.0 -0.24 190271.0 43922.011183049 0.94464323534257 1.0378 0.7095 3089664 PK04Pur_000261 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B05 compound treatment 165484.0 8220.0 0.2 134581.0 6320.0 0.18 147835.0 1486.01118304901 0.0363618114442716 0.24 0.8853 2141453 PK04Pur_000262 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B06 compound treatment 157939.0 678.0 0.02 139558.0 11300.0 0.31 162377.0 16028.011183049 0.37446337841896 0.4076 0.8329 3089768 PK04Pur_000263 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B07 compound treatment 174145.0 16900.0 0.4 150669.0 22400.0 0.6 146614.0 265.011183049006 0.00651060655611277 0.5816 0.8059 2143973 PK04Pur_000264 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B08 compound treatment 176700.0 19400.0 0.46 141119.0 12900.0 0.36 164332.0 17983.011183049 0.417605075336183 0.7111 0.9949 3089773 PK04Pur_000265 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B09 compound treatment 195233.0 38000.0 0.85 157044.0 28800.0 0.75 172830.0 26481.011183049 0.599261812213031 1.2719 0.9903 2144373 PK04Pur_000266 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B10 compound treatment 176008.0 18700.0 0.44 183593.0 55300.0 1.33 159676.0 13327.011183049 0.31399263207125 1.2059 0.8383 3001180 PK04Pur_000267 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B11 compound treatment 183809.0 26500.0 0.61 161252.0 33000.0 0.85 173315.0 26966.011183049 0.60935117391858 1.198 0.9867 2144881 PK04Pur_000268 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B12 compound treatment 181584.0 24300.0 0.56 155835.0 27600.0 0.73 190601.0 44252.011183049 0.950849893146538 1.2942 0.9783 2141882 PK04Pur_000269 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B13 mock treatment 149843.0 -7420.0 -0.19 119353.0 -8900.0 -0.27 138077.0 -8271.98881695099 -0.209075901446441 -0.3844 -0.989 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B14 mock treatment 155406.0 -1850.0 -0.05 113273.0 -15000.0 -0.46 145416.0 -932.988816950994 -0.0230113535550999 -0.3062 -0.6603 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B15 compound treatment 175729.0 18500.0 0.44 131150.0 2890.0 0.08 159630.0 13281.011183049 0.312953928425621 0.4804 0.8845 2143929 PK04Pur_000270 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B16 compound treatment 157336.0 75.4 0.0 132068.0 3810.0 0.11 166106.0 19757.011183049 0.456305954185759 0.3275 0.698 2141904 PK04Pur_000271 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B17 compound treatment 170533.0 13300.0 0.32 118938.0 -9320.0 -0.28 148485.0 2136.01118304901 0.0521563275978737 0.052 0.1217 2141834 PK04Pur_000272 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B18 compound treatment 139970.0 -17300.0 -0.46 131653.0 3400.0 0.1 148058.0 1709.01118304901 0.0417880865663234 -0.1826 -0.3906 2141108 PK04Pur_000273 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B19 compound treatment 156224.0 -1040.0 -0.03 146594.0 18300.0 0.5 143696.0 -2652.98881695099 -0.0658062065144645 0.2346 0.4663 2141530 PK04Pur_000274 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B20 compound treatment 180974.0 23700.0 0.55 141152.0 12900.0 0.36 164751.0 18402.011183049 0.426783852990004 0.7711 0.984 2141222 PK04Pur_000275 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B21 mock treatment 196078.0 38800.0 0.87 141450.0 13200.0 0.36 159722.0 13373.011183049 0.315031037007058 0.8926 0.9005 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B22 mock treatment 163034.0 5770.0 0.14 133114.0 4860.0 0.14 141301.0 -5047.98881695099 -0.126214327066238 0.0888 0.3781 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B23 mock treatment 160188.0 2930.0 0.07 121069.0 -7190.0 -0.21 104317.0 -42031.988816951 -1.2000007878344 -0.7748 -0.6345 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 B24 mock treatment 148460.0 -8800.0 -0.23 119250.0 -9010.0 -0.27 153123.0 6774.01118304901 0.162946752123516 -0.1924 -0.4957 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C01 compound treatment 141035.0 -16200.0 -0.43 105189.0 -23100.0 -0.73 143031.0 -3317.98881695099 -0.0824828672445773 -0.7167 -0.8414 3068022 PK04Pur_000276 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C02 compound treatment 194204.0 36900.0 0.83 163488.0 35200.0 0.9 179579.0 33230.011183049 0.737085780920222 1.4258 0.9966 2144193 PK04Pur_000277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C03 compound treatment 154606.0 -2650.0 -0.07 121814.0 -6440.0 -0.19 139958.0 -6390.98881695099 -0.160513303263678 -0.2419 -0.9347 3068062 PK04Pur_000278 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C04 compound treatment 211144.0 53900.0 1.16 163740.0 35500.0 0.91 172781.0 26432.011183049 0.598240847734122 1.5376 0.9686 2143985 PK04Pur_000279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C05 compound treatment 182524.0 25300.0 0.59 131838.0 3580.0 0.1 151320.0 4971.01118304901 0.120270830010126 0.4665 0.7696 3068116 PK04Pur_000280 CCCN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C06 compound treatment 143411.0 -13800.0 -0.36 157187.0 28900.0 0.76 170971.0 24622.011183049 0.56031692680414 0.5528 0.5478 2144905 PK04Pur_000281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C07 compound treatment 174391.0 17100.0 0.41 138728.0 10500.0 0.29 132985.0 -13363.988816951 -0.343695508463576 0.2049 0.3375 3186733 PK04Pur_000282 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C08 compound treatment 193470.0 36200.0 0.81 150587.0 22300.0 0.6 165048.0 18699.011183049 0.433275754703792 1.0653 0.9694 2144737 PK04Pur_000283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C09 compound treatment 160051.0 2790.0 0.07 135813.0 7560.0 0.21 135386.0 -10962.988816951 -0.279635263416357 0.0015 0.0043 3068274 PK04Pur_000284 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C10 compound treatment 153051.0 -4210.0 -0.11 166596.0 38300.0 0.97 140986.0 -5362.98881695099 -0.134231460176776 0.4233 0.4281 2143225 PK04Pur_000285 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C11 mock treatment 172955.0 15700.0 0.37 150965.0 22700.0 0.61 161419.0 15070.011183049 0.353131580485144 0.7704 0.9679 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C12 mock treatment 152981.0 -4280.0 -0.11 138596.0 10300.0 0.29 165036.0 18687.011183049 0.433013685049561 0.3544 0.6665 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C13 compound treatment 140470.0 -16800.0 -0.44 127275.0 -983.0 -0.03 136151.0 -10197.988816951 -0.259444933156653 -0.4212 -0.8213 3187457 PK04Pur_000286 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C14 compound treatment 156934.0 -327.0 -0.01 150463.0 22200.0 0.6 152392.0 6043.01118304901 0.145703934529949 0.4231 0.6903 2142957 PK04Pur_000287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C15 mock treatment 165303.0 8040.0 0.2 128476.0 218.0 0.01 148197.0 1848.01118304901 0.0451663947391846 0.1428 0.7102 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C16 mock treatment 142804.0 -14500.0 -0.38 110479.0 -17800.0 -0.55 122780.0 -23568.988816951 -0.628261465944935 -0.8998 -0.9801 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C17 mock treatment 171499.0 14200.0 0.34 114695.0 -13600.0 -0.41 147920.0 1571.01118304901 0.0384310533406129 -0.0208 -0.0386 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C18 compound treatment 141292.0 -16000.0 -0.42 157364.0 29100.0 0.76 177178.0 30829.011183049 0.688682163440282 0.5959 0.5372 2141464 PK04Pur_000288 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C19 mock treatment 172909.0 15600.0 0.37 126669.0 -1590.0 -0.05 141964.0 -4384.98881695099 -0.109395200845087 0.1252 0.3201 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C20 mock treatment 159143.0 1880.0 0.05 116858.0 -11400.0 -0.35 135723.0 -10625.988816951 -0.270727965480079 -0.3289 -0.7449 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C21 mock treatment 171912.0 14700.0 0.35 129429.0 1170.0 0.03 153071.0 6722.01118304901 0.161722842610183 0.3149 0.8139 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C22 mock treatment 144092.0 -13200.0 -0.34 115656.0 -12600.0 -0.38 130697.0 -15651.988816951 -0.405736294278492 -0.6535 -0.9976 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C23 mock treatment 169876.0 12600.0 0.3 141660.0 13400.0 0.37 158291.0 11942.011183049 0.282587109528187 0.552 0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 C24 mock treatment 162889.0 5630.0 0.14 144178.0 15900.0 0.44 163865.0 17516.011183049 0.407346868842814 0.5667 0.9251 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D01 compound treatment 144077.0 -13200.0 -0.34 165151.0 36900.0 0.94 138642.0 -7706.98881695099 -0.194424251437922 0.2335 0.2288 2141445 PK04Pur_000289 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D02 compound treatment 188134.0 30900.0 0.7 164852.0 36600.0 0.93 170017.0 23668.011183049 0.54016168822637 1.258 0.9761 3089333 PK04Pur_000290 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D03 compound treatment 168065.0 10800.0 0.26 168351.0 40100.0 1.01 153719.0 7370.01118304901 0.176945608116696 0.8374 0.7896 2141179 PK04Pur_000291 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D04 compound treatment 180664.0 23400.0 0.54 138210.0 9950.0 0.28 143625.0 -2723.98881695099 -0.0675832178497678 0.4364 0.7088 3000714 PK04Pur_000292 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D05 compound treatment 208756.0 51500.0 1.11 173035.0 44800.0 1.11 170164.0 23815.011183049 0.543274926663352 1.5983 0.9602 2141541 PK04Pur_000293 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D06 compound treatment 191227.0 34000.0 0.77 142564.0 14300.0 0.39 141691.0 -4657.98881695099 -0.116311709578748 0.6038 0.6932 3089764 PK04Pur_000294 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D07 compound treatment 164723.0 7460.0 0.18 126092.0 -2170.0 -0.06 137819.0 -8529.98881695099 -0.21578503368626 -0.0561 -0.1939 2144657 PK04Pur_000295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D08 compound treatment 194535.0 37300.0 0.84 171737.0 43500.0 1.09 159039.0 12690.011183049 0.299582213059998 1.2823 0.9142 3089774 PK04Pur_000296 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D09 compound treatment 205260.0 48000.0 1.05 158668.0 30400.0 0.79 162081.0 15732.011183049 0.36788587019947 1.2735 0.9348 2143037 PK04Pur_000297 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D10 compound treatment 188222.0 31000.0 0.71 172208.0 44000.0 1.1 173095.0 26746.011183049 0.604778177580404 1.3897 0.9668 3001092 PK04Pur_000298 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D11 mock treatment 166981.0 9720.0 0.24 137232.0 8970.0 0.25 151322.0 4973.01118304901 0.120318443331295 0.3509 0.9607 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D12 mock treatment 166430.0 9170.0 0.22 152384.0 24100.0 0.64 158185.0 11836.011183049 0.280172249376257 0.6611 0.8991 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D13 compound treatment 152048.0 -5210.0 -0.13 168098.0 39800.0 1.01 145900.0 -448.988816950994 -0.0110563082453016 0.4988 0.491 2143325 PK04Pur_000299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D14 compound treatment 141859.0 -15400.0 -0.4 110117.0 -18100.0 -0.57 130200.0 -16148.988816951 -0.419343663056252 -0.8011 -0.9878 2141706 PK04Pur_000300 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D15 mock treatment 165878.0 8620.0 0.21 123092.0 -5170.0 -0.15 138264.0 -8084.98881695099 -0.204220397330762 -0.0853 -0.2583 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D16 mock treatment 168035.0 10800.0 0.26 121031.0 -7230.0 -0.22 134782.0 -11566.988816951 -0.295651138416446 -0.1449 -0.3228 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D17 compound treatment 184602.0 27300.0 0.63 128739.0 481.0 0.01 167876.0 21527.011183049 0.494503427922112 0.6571 0.8206 2141376 PK04Pur_000301 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D18 compound treatment 192820.0 35600.0 0.8 155010.0 26800.0 0.71 152439.0 6090.01118304901 0.14681500215065 0.9546 0.886 2141703 PK04Pur_000302 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D19 compound treatment 164903.0 7640.0 0.19 124154.0 -4100.0 -0.12 131959.0 -14389.988816951 -0.371394616964844 -0.1767 -0.4084 2143965 PK04Pur_000303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D20 compound treatment 200786.0 43500.0 0.96 161938.0 33700.0 0.87 154290.0 7941.01118304901 0.190307378535655 1.165 0.8908 2141524 PK04Pur_000304 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D21 mock treatment 196912.0 39700.0 0.88 138718.0 10500.0 0.29 158289.0 11940.011183049 0.282541561016051 0.8414 0.8659 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D22 mock treatment 173142.0 15900.0 0.38 141259.0 13000.0 0.36 151226.0 4877.01118304901 0.118032311771017 0.4941 0.9235 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D23 mock treatment 165233.0 7970.0 0.19 144711.0 16500.0 0.45 152358.0 6009.01118304901 0.144899974587444 0.4555 0.8914 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 D24 mock treatment 167784.0 10500.0 0.25 147818.0 19600.0 0.53 158338.0 11989.011183049 0.283657334815707 0.6161 0.9449 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E01 mock treatment 101101.0 -56200.0 -1.69 92075.0 -36200.0 -1.22 106092.0 -40256.988816951 -1.14150645265507 -2.3388 -0.984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E02 mock treatment 123398.0 -33900.0 -0.94 116488.0 -11800.0 -0.36 117690.0 -28658.988816951 -0.778135928597233 -1.1998 -0.9422 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E03 compound treatment 153595.0 -3670.0 -0.09 155135.0 26900.0 0.71 136846.0 -9502.98881695099 -0.241193144052971 0.2167 0.2872 3186505 PK04Pur_000305 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E04 compound treatment 160261.0 3000.0 0.07 144939.0 16700.0 0.46 151156.0 4807.01118304901 0.11636444909285 0.3732 0.7836 2142633 PK04Pur_000306 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E05 compound treatment 134237.0 -23000.0 -0.62 118770.0 -9490.0 -0.29 133744.0 -12604.988816951 -0.323330520312346 -0.7082 -0.9399 3068117 PK04Pur_000307 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E06 compound treatment 154572.0 -2690.0 -0.07 138074.0 9820.0 0.27 140799.0 -5549.98881695099 -0.138998836970965 0.0394 0.1249 2143169 PK04Pur_000308 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E07 compound treatment 157204.0 -56.6 0.0 142519.0 14300.0 0.39 148170.0 1821.01118304901 0.0445104160549845 0.2518 0.6366 3068669 PK04Pur_000309 CCOC(=O)N1C(N=C(N1C(=O)OCC)c2ccc(OCCCO)cc2)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E08 compound treatment 161012.0 3750.0 0.09 143857.0 15600.0 0.43 147068.0 719.011183049006 0.0176379188653306 0.3106 0.709 2142677 PK04Pur_000310 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E09 mock treatment 162641.0 5380.0 0.13 144251.0 16000.0 0.44 152002.0 5653.01118304901 0.136471494318897 0.4079 0.8544 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E10 mock treatment 148925.0 -8340.0 -0.21 132700.0 4440.0 0.13 143759.0 -2589.98881695099 -0.0642301215090079 -0.087 -0.3395 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E11 compound treatment 164492.0 7230.0 0.18 149222.0 21000.0 0.56 156054.0 9705.01118304901 0.231280748877918 0.5612 0.884 3187293 PK04Pur_000311 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E12 compound treatment 180629.0 23400.0 0.54 153527.0 25300.0 0.67 178987.0 32638.011183049 0.725214423445534 1.1199 0.9932 2144037 PK04Pur_000312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E13 compound treatment 96703.0 -60600.0 -1.86 84049.0 -44200.0 -1.54 98040.0 -48308.988816951 -1.41349833387782 -2.7772 -0.9933 3068518 PK04Pur_000313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E14 compound treatment 134746.0 -22500.0 -0.6 121671.0 -6590.0 -0.2 113992.0 -32356.988816951 -0.890582016218387 -0.9756 -0.8923 2143297 PK04Pur_000314 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E15 compound treatment 146822.0 -10400.0 -0.27 145026.0 16800.0 0.46 132439.0 -13909.988816951 -0.358411505861279 -0.0978 -0.1526 3186298 PK04Pur_000315 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E16 compound treatment 149369.0 -7890.0 -0.2 140817.0 12600.0 0.35 142613.0 -3735.98881695099 -0.0930030868344371 0.0309 0.0748 2144197 PK04Pur_000316 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E17 mock treatment 143823.0 -13400.0 -0.35 114256.0 -14000.0 -0.43 129851.0 -16497.988816951 -0.428927169003534 -0.6971 -0.9957 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E18 mock treatment 150305.0 -6960.0 -0.18 120755.0 -7500.0 -0.22 134813.0 -11535.988816951 -0.294827518096205 -0.4019 -0.979 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E19 mock treatment 149463.0 -7800.0 -0.2 138777.0 10500.0 0.29 143501.0 -2847.98881695099 -0.0706887365073638 0.0138 0.038 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E20 mock treatment 145464.0 -11800.0 -0.31 123261.0 -5000.0 -0.15 134204.0 -12144.988816951 -0.311039781320438 -0.4411 -0.9586 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E21 mock treatment 157174.0 -86.6 0.0 126966.0 -1290.0 -0.04 151474.0 5125.01118304901 0.123935261830318 0.0486 0.3748 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E22 mock treatment 148670.0 -8590.0 -0.22 129912.0 1650.0 0.05 140311.0 -6037.98881695099 -0.151468072388075 -0.1869 -0.6889 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E23 mock treatment 156975.0 -286.0 -0.01 130407.0 2150.0 0.06 148505.0 2156.01118304901 0.0526412530921799 0.062 0.7603 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 E24 mock treatment 163318.0 6060.0 0.15 139738.0 11500.0 0.32 162290.0 15941.011183049 0.372531376045523 0.4852 0.9463 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F01 mock treatment 160673.0 3410.0 0.08 123052.0 -5210.0 -0.15 131936.0 -14412.988816951 -0.372017808373232 -0.2551 -0.6201 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F02 mock treatment 160423.0 3160.0 0.08 123392.0 -4870.0 -0.14 143023.0 -3325.98881695099 -0.0826839370260295 -0.0857 -0.4672 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F03 compound treatment 190050.0 32800.0 0.74 137899.0 9640.0 0.27 160449.0 14100.011183049 0.331402789278741 0.7767 0.9054 2141805 PK04Pur_000317 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F04 compound treatment 212286.0 55000.0 1.18 155772.0 27500.0 0.72 138853.0 -7495.98881695099 -0.18896689807065 0.9882 0.7088 3089662 PK04Pur_000318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F05 compound treatment 154999.0 -2260.0 -0.06 136707.0 8450.0 0.24 141178.0 -5170.98881695099 -0.129342816910489 0.0298 0.1077 2141134 PK04Pur_000319 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F06 compound treatment 145923.0 -11300.0 -0.29 147935.0 19700.0 0.53 157031.0 10682.011183049 0.253777669808296 0.2846 0.4323 3089769 PK04Pur_000320 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F07 compound treatment 180440.0 23200.0 0.54 154278.0 26000.0 0.69 152756.0 6407.01118304901 0.154300057811615 0.7984 0.8986 2144825 PK04Pur_000321 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F08 compound treatment 188663.0 31400.0 0.72 137809.0 9550.0 0.27 171843.0 25494.011183049 0.578638843227182 0.9014 0.941 3089775 PK04Pur_000322 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F09 mock treatment 193873.0 36600.0 0.82 138986.0 10700.0 0.3 172006.0 25657.011183049 0.58205307243293 0.9834 0.936 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F10 mock treatment 158614.0 1350.0 0.03 129508.0 1250.0 0.04 138342.0 -8006.98881695099 -0.202196920869912 -0.0765 -0.3674 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F11 compound treatment 181356.0 24100.0 0.56 169299.0 41000.0 1.03 179677.0 33328.011183049 0.739047009806451 1.3466 0.9699 2143405 PK04Pur_000323 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F12 compound treatment 174588.0 17300.0 0.41 151537.0 23300.0 0.62 180799.0 34450.011183049 0.761421315023421 1.0356 0.9721 2141372 PK04Pur_000324 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F13 compound treatment 165478.0 8220.0 0.2 116864.0 -11400.0 -0.35 139120.0 -7228.98881695099 -0.182072272308787 -0.1891 -0.4311 2142773 PK04Pur_000325 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F14 compound treatment 156369.0 -892.0 -0.02 125304.0 -2950.0 -0.09 147790.0 1441.01118304901 0.0352658658322597 -0.0426 -0.4424 2141167 PK04Pur_000326 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F15 compound treatment 183954.0 26700.0 0.62 137533.0 9280.0 0.26 171753.0 25404.011183049 0.576752255521886 0.8387 0.95 2142745 PK04Pur_000327 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F16 compound treatment 179238.0 22000.0 0.51 147791.0 19500.0 0.53 150096.0 3747.01118304901 0.0910159410060196 0.6543 0.881 2141117 PK04Pur_000328 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F17 mock treatment 146938.0 -10300.0 -0.27 109350.0 -18900.0 -0.59 132070.0 -14278.988816951 -0.368388436570772 -0.7072 -0.949 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F18 mock treatment 142627.0 -14600.0 -0.38 126317.0 -1940.0 -0.06 141766.0 -4582.98881695099 -0.11441031463746 -0.3194 -0.7928 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F19 compound treatment 174147.0 16900.0 0.4 125974.0 -2280.0 -0.07 153853.0 7504.01118304901 0.18008566821786 0.2967 0.6677 2142065 PK04Pur_000329 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F20 compound treatment 177791.0 20500.0 0.48 155308.0 27100.0 0.71 156733.0 10384.011183049 0.246930482457167 0.8326 0.9298 2141354 PK04Pur_000330 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F21 mock treatment 188379.0 31100.0 0.71 146442.0 18200.0 0.49 167248.0 20899.011183049 0.48099801573171 0.9725 0.9831 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F22 mock treatment 150797.0 -6460.0 -0.16 125723.0 -2530.0 -0.07 136197.0 -10151.988816951 -0.258234229671329 -0.2869 -0.9108 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F23 mock treatment 157578.0 317.0 0.01 139277.0 11000.0 0.31 145891.0 -457.988816950994 -0.0112782658656858 0.1754 0.5704 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 F24 mock treatment 152249.0 -5010.0 -0.13 131957.0 3700.0 0.11 160176.0 13827.011183049 0.325263648179291 0.1756 0.4814 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G01 compound treatment 144262.0 -13000.0 -0.34 137748.0 9490.0 0.27 134999.0 -11349.988816951 -0.289889467496446 -0.2087 -0.4026 3186440 PK04Pur_000331 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G02 compound treatment 175257.0 18000.0 0.43 154639.0 26400.0 0.7 160992.0 14643.011183049 0.343582595508247 0.8466 0.9554 2142117 PK04Pur_000332 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G03 mock treatment 171471.0 14200.0 0.34 134020.0 5760.0 0.16 148089.0 1740.01118304901 0.0425417873803464 0.3152 0.8306 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G04 mock treatment 132399.0 -24900.0 -0.67 144017.0 15800.0 0.43 127751.0 -18597.988816951 -0.487090026687211 -0.4193 -0.4484 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G05 compound treatment 185628.0 28400.0 0.65 143005.0 14700.0 0.41 160441.0 14092.011183049 0.331223036357641 0.8015 0.959 3186590 PK04Pur_000333 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G06 compound treatment 172413.0 15200.0 0.36 129782.0 1520.0 0.04 149922.0 3573.01118304901 0.0868383408744749 0.2841 0.7593 2143073 PK04Pur_000334 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G07 compound treatment 186362.0 29100.0 0.67 144795.0 16500.0 0.45 166928.0 20579.011183049 0.474096390077541 0.9197 0.9839 3068670 PK04Pur_000335 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G08 compound treatment 184051.0 26800.0 0.62 150054.0 21800.0 0.59 146980.0 631.011183049006 0.0154836661885111 0.7035 0.8266 2144209 PK04Pur_000336 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G09 compound treatment 169498.0 12200.0 0.29 156935.0 28700.0 0.75 164540.0 18191.011183049 0.422164559897717 0.8478 0.9304 3068314 PK04Pur_000337 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G10 compound treatment 184708.0 27400.0 0.63 161852.0 33600.0 0.87 173667.0 27318.011183049 0.616655493891271 1.2212 0.9871 2144185 PK04Pur_000338 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G11 compound treatment 161716.0 4460.0 0.11 149252.0 21000.0 0.57 153198.0 6849.01118304901 0.164711289024476 0.4847 0.8095 3187373 PK04Pur_000339 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G12 compound treatment 177521.0 20300.0 0.48 165559.0 37300.0 0.95 181460.0 35111.011183049 0.774534326119965 1.2709 0.9662 2143253 PK04Pur_000340 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G13 compound treatment 141659.0 -15600.0 -0.41 112951.0 -15300.0 -0.47 136238.0 -10110.988816951 -0.257155444263209 -0.6565 -0.973 3068543 PK04Pur_000341 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G14 compound treatment 168519.0 11300.0 0.27 134911.0 6650.0 0.19 152395.0 6046.01118304901 0.145774863751072 0.3497 0.9682 2142017 PK04Pur_000342 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G15 compound treatment 172586.0 15300.0 0.37 154208.0 26000.0 0.69 160999.0 14650.011183049 0.343739340831589 0.8058 0.9476 3186313 PK04Pur_000343 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G16 compound treatment 211037.0 53800.0 1.15 116944.0 -11300.0 -0.34 157117.0 10768.011183049 0.255751309868164 0.6155 0.5004 2142125 PK04Pur_000344 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G17 mock treatment 170855.0 13600.0 0.33 127942.0 -316.0 -0.01 147307.0 958.011183049006 0.0234824199513349 0.1962 0.6009 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G18 compound treatment 205268.0 48000.0 1.05 159044.0 30800.0 0.8 177526.0 31177.011183049 0.69574013485594 1.4679 0.9854 2144013 PK04Pur_000345 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G19 mock treatment 161773.0 4510.0 0.11 124454.0 -3800.0 -0.11 145708.0 -640.988816950994 -0.0157942527864098 -0.0097 -0.0611 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G20 mock treatment 131747.0 -25500.0 -0.69 109044.0 -19200.0 -0.6 119763.0 -26585.988816951 -0.716426806758238 -1.1592 -0.9973 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G21 mock treatment 158891.0 1630.0 0.04 133539.0 5280.0 0.15 151510.0 5161.01118304901 0.124791358391665 0.1822 0.9132 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G22 mock treatment 133626.0 -23600.0 -0.64 122468.0 -5790.0 -0.17 139724.0 -6624.98881695099 -0.166521123966653 -0.5622 -0.828 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G23 mock treatment 184988.0 27700.0 0.64 154146.0 25900.0 0.69 179512.0 33163.011183049 0.735744294053123 1.1887 0.9983 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 G24 mock treatment 170679.0 13400.0 0.32 155352.0 27100.0 0.71 163290.0 16941.011183049 0.394675692395203 0.8259 0.9416 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H01 compound treatment 154949.0 -2310.0 -0.06 162270.0 34000.0 0.88 146132.0 -216.988816950994 -0.00533926050541262 0.4693 0.5344 2141552 PK04Pur_000346 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H02 compound treatment 157854.0 593.0 0.01 152936.0 24700.0 0.66 142675.0 -3673.98881695099 -0.0914408245423757 0.3344 0.5049 3089363 PK04Pur_000347 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H03 mock treatment 167897.0 10600.0 0.26 136360.0 8100.0 0.23 137030.0 -9318.98881695099 -0.236375445501841 0.1437 0.3444 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H04 mock treatment 170735.0 13500.0 0.32 128404.0 146.0 0.0 136972.0 -9376.98881695099 -0.237893417761254 0.0515 0.1284 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H05 compound treatment 188428.0 31200.0 0.71 158854.0 30600.0 0.8 162909.0 16560.011183049 0.386254852465849 1.0932 0.9629 2143933 PK04Pur_000348 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H06 compound treatment 191236.0 34000.0 0.77 146407.0 18100.0 0.49 158659.0 12310.011183049 0.290958305614476 0.8963 0.9354 3089770 PK04Pur_000349 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H07 compound treatment 174133.0 16900.0 0.4 128414.0 156.0 0.0 135352.0 -10996.988816951 -0.280535062306835 0.0718 0.1468 2142833 PK04Pur_000350 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H08 compound treatment 220135.0 62900.0 1.32 168129.0 39900.0 1.01 153764.0 7415.01118304901 0.178000405532328 1.4451 0.8663 3089828 PK04Pur_000351 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H09 compound treatment 218332.0 61100.0 1.29 170617.0 42400.0 1.06 180300.0 33951.011183049 0.751488607878218 1.7892 0.9783 2142913 PK04Pur_000352 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H10 compound treatment 194863.0 37600.0 0.84 164268.0 36000.0 0.92 151724.0 5375.01118304901 0.129876284907932 1.0931 0.871 3001093 PK04Pur_000353 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H11 compound treatment 194476.0 37200.0 0.83 183139.0 54900.0 1.32 164091.0 17742.011183049 0.412314909056427 1.4835 0.9171 2142929 PK04Pur_000354 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H12 compound treatment 179339.0 22100.0 0.52 179107.0 50800.0 1.24 160506.0 14157.011183049 0.332683269333508 1.2067 0.8713 2141344 PK04Pur_000355 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H13 compound treatment 161431.0 4170.0 0.1 139247.0 11000.0 0.31 144704.0 -1644.98881695099 -0.0406675047641115 0.2127 0.6531 2144305 PK04Pur_000356 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H14 compound treatment 162282.0 5020.0 0.12 140485.0 12200.0 0.34 140606.0 -5742.98881695099 -0.143925442473467 0.1841 0.4735 2141178 PK04Pur_000357 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H15 compound treatment 166911.0 9650.0 0.23 132723.0 4470.0 0.13 150953.0 4604.01118304901 0.111523389059177 0.273 0.9455 2142729 PK04Pur_000358 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H16 compound treatment 184301.0 27000.0 0.62 122930.0 -5330.0 -0.16 139336.0 -7012.98881695099 -0.176503669285964 0.1668 0.2502 2141838 PK04Pur_000359 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H17 compound treatment 206640.0 49400.0 1.07 149523.0 21300.0 0.57 162910.0 16561.011183049 0.386276980369334 1.1716 0.9195 2141728 PK04Pur_000360 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H18 compound treatment 172272.0 15000.0 0.36 141966.0 13700.0 0.38 135586.0 -10762.988816951 -0.27434655949412 0.2669 0.4532 2141782 PK04Pur_000361 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H19 mock treatment 131578.0 -25700.0 -0.7 97254.0 -31000.0 -1.02 122761.0 -23587.988816951 -0.628810715284276 -1.3526 -0.977 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H20 mock treatment 200515.0 43300.0 0.95 138358.0 10100.0 0.28 155123.0 8774.01118304901 0.209713144005753 0.8348 0.8212 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H21 mock treatment 185166.0 27900.0 0.64 134443.0 6190.0 0.18 149029.0 2680.01118304901 0.0653238510105071 0.5094 0.7622 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H22 mock treatment 170898.0 13600.0 0.33 103202.0 -25100.0 -0.8 124308.0 -22040.988816951 -0.584334402011352 -0.6123 -0.5858 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H23 mock treatment 178990.0 21700.0 0.51 158701.0 30400.0 0.79 154115.0 7766.01118304901 0.186217435905067 0.8592 0.8944 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 H24 mock treatment 180120.0 22900.0 0.53 156744.0 28500.0 0.75 163501.0 17152.011183049 0.399330684435716 0.9699 0.9687 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I01 compound treatment 117254.0 -40000.0 -1.14 94431.0 -33800.0 -1.13 116712.0 -29636.988816951 -0.807576116190938 -1.7726 -0.9891 3068024 PK04Pur_000362 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I02 compound treatment 148283.0 -8980.0 -0.23 121817.0 -6440.0 -0.19 126146.0 -20202.988816951 -0.532126414265471 -0.5508 -0.9019 2141945 PK04Pur_000363 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I03 compound treatment 143918.0 -13300.0 -0.35 148129.0 19900.0 0.54 128194.0 -18154.988816951 -0.474748965123437 -0.1644 -0.2065 3068063 PK04Pur_000364 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I04 compound treatment 161794.0 4530.0 0.11 138152.0 9890.0 0.28 143810.0 -2538.98881695099 -0.0629547247470225 0.1879 0.6159 2142689 PK04Pur_000365 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I05 mock treatment 142843.0 -14400.0 -0.38 108733.0 -19500.0 -0.61 124111.0 -22237.988816951 -0.589970827979795 -0.9109 -0.9802 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I06 mock treatment 155861.0 -1400.0 -0.04 117253.0 -11000.0 -0.33 137272.0 -9076.98881695099 -0.230048285773613 -0.3454 -0.85 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I07 compound treatment 160332.0 3070.0 0.08 163870.0 35600.0 0.91 150407.0 4058.01118304901 0.0984710972412033 0.6276 0.6814 3067927 PK04Pur_000366 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCC(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I08 compound treatment 160320.0 3060.0 0.08 149400.0 21100.0 0.57 146698.0 349.011183049006 0.00857189954654845 0.377 0.6569 2144745 PK04Pur_000367 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I09 compound treatment 160076.0 2820.0 0.07 138551.0 10300.0 0.29 148451.0 2102.01118304901 0.0513318093772148 0.2359 0.7854 3068365 PK04Pur_000368 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I10 compound treatment 165338.0 8080.0 0.2 141905.0 13600.0 0.38 144293.0 -2055.98881695099 -0.0508972870301385 0.3017 0.7048 2144897 PK04Pur_000369 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I11 compound treatment 169183.0 11900.0 0.29 159268.0 31000.0 0.81 161450.0 15101.011183049 0.353823845765193 0.8358 0.902 3068460 PK04Pur_000370 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I12 compound treatment 172950.0 15700.0 0.37 157472.0 29200.0 0.76 177721.0 31372.011183049 0.699688717462324 1.0611 0.9631 2143957 PK04Pur_000371 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I13 compound treatment 103122.0 -54100.0 -1.62 101782.0 -26500.0 -0.85 123317.0 -23031.988816951 -0.612768897506018 -1.7819 -0.9228 3187540 PK04Pur_000372 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I14 compound treatment 152467.0 -4790.0 -0.12 134881.0 6620.0 0.19 141160.0 -5188.98881695099 -0.1298008605486 -0.0367 -0.142 2142105 PK04Pur_000373 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I15 compound treatment 141089.0 -16200.0 -0.42 131689.0 3430.0 0.1 132452.0 -13896.988816951 -0.358060479333488 -0.395 -0.7004 3186316 PK04Pur_000374 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I16 compound treatment 158905.0 1640.0 0.04 134439.0 6180.0 0.18 154526.0 8177.01118304901 0.195815740209837 0.2379 0.8942 2144233 PK04Pur_000375 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I17 mock treatment 148007.0 -9250.0 -0.24 133434.0 5180.0 0.15 152030.0 5681.01118304901 0.137135106989522 0.0271 0.0871 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I18 compound treatment 154076.0 -3180.0 -0.08 147948.0 19700.0 0.53 166104.0 19755.011183049 0.456262559414689 0.5245 0.7432 2141332 PK04Pur_000376 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I19 mock treatment 145448.0 -11800.0 -0.31 134351.0 6090.0 0.17 154812.0 8463.01118304901 0.202480043517681 0.0403 0.0993 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I20 mock treatment 140263.0 -17000.0 -0.45 126479.0 -1780.0 -0.05 160092.0 13743.011183049 0.323372576612956 -0.1015 -0.1831 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I21 mock treatment 183261.0 26000.0 0.6 133765.0 5510.0 0.16 156548.0 10199.011183049 0.242673222414808 0.5775 0.8661 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I22 mock treatment 128551.0 -28700.0 -0.79 114564.0 -13700.0 -0.42 119103.0 -27245.988816951 -0.735972419206142 -1.1201 -0.9699 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I23 mock treatment 160981.0 3720.0 0.09 125974.0 -2280.0 -0.07 150832.0 4483.01118304901 0.108634814776695 0.0771 0.4906 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 I24 mock treatment 162383.0 5120.0 0.13 118807.0 -9450.0 -0.28 154922.0 8573.01118304901 0.205040009762466 0.0268 0.072 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J01 compound treatment 172264.0 15000.0 0.36 127974.0 -284.0 -0.01 139580.0 -6768.98881695099 -0.170222945166357 0.1036 0.2613 2141816 PK04Pur_000377 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J02 compound treatment 161821.0 4560.0 0.11 139661.0 11400.0 0.32 138463.0 -7885.98881695099 -0.199060048486446 0.1331 0.3404 3089657 PK04Pur_000378 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J03 compound treatment 193882.0 36600.0 0.82 151289.0 23000.0 0.62 159457.0 13108.011183049 0.309044822989135 1.0084 0.9403 2141717 PK04Pur_000379 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J04 compound treatment 160974.0 3710.0 0.09 144078.0 15800.0 0.43 163973.0 17624.011183049 0.409721839374089 0.5398 0.8943 3000914 PK04Pur_000380 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J05 mock treatment 162027.0 4770.0 0.12 117727.0 -10500.0 -0.32 135283.0 -11065.988816951 -0.282361767929142 -0.2791 -0.6325 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J06 mock treatment 149835.0 -7430.0 -0.19 129439.0 1180.0 0.03 152935.0 6586.01118304901 0.158519921614417 0.0018 0.0073 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J07 compound treatment 172434.0 15200.0 0.36 144571.0 16300.0 0.45 161346.0 14997.011183049 0.351500880475558 0.6695 0.994 2142765 PK04Pur_000381 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J08 compound treatment 173458.0 16200.0 0.39 139652.0 11400.0 0.32 163887.0 17538.011183049 0.40783078731577 0.6409 0.9946 3001020 PK04Pur_000382 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J09 compound treatment 185639.0 28400.0 0.65 158561.0 30300.0 0.79 165845.0 19496.011183049 0.450638448493812 1.0927 0.9764 2143925 PK04Pur_000383 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J10 compound treatment 145530.0 -11700.0 -0.3 115326.0 -12900.0 -0.39 133052.0 -13296.988816951 -0.341893517952055 -0.6004 -0.9943 3186916 PK04Pur_000384 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J11 compound treatment 187019.0 29800.0 0.68 178089.0 49800.0 1.22 166787.0 20438.011183049 0.471051085369181 1.3695 0.9287 2143377 PK04Pur_000385 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J12 compound treatment 159547.0 2290.0 0.06 162484.0 34200.0 0.88 167334.0 20985.011183049 0.482850534756573 0.8202 0.815 2065845 PK04Pur_000386 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J13 compound treatment 135670.0 -21600.0 -0.58 123963.0 -4290.0 -0.13 133260.0 -13088.988816951 -0.336304581386498 -0.6002 -0.8834 2144009 PK04Pur_000387 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J14 compound treatment 147539.0 -9720.0 -0.25 116387.0 -11900.0 -0.36 121555.0 -24793.988816951 -0.663827765852619 -0.7357 -0.9246 2141519 PK04Pur_000388 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J15 compound treatment 147322.0 -9940.0 -0.26 139566.0 11300.0 0.31 135463.0 -10885.988816951 -0.277598256565002 -0.1261 -0.2565 2144273 PK04Pur_000389 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J16 compound treatment 156147.0 -1110.0 -0.03 123845.0 -4410.0 -0.13 133975.0 -12373.988816951 -0.317153573923424 -0.2744 -0.7977 2141427 PK04Pur_000390 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J17 compound treatment 151997.0 -5260.0 -0.13 121560.0 -6700.0 -0.2 133385.0 -12963.988816951 -0.332949698702354 -0.3844 -0.9366 2141107 PK04Pur_000391 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J18 compound treatment 140843.0 -16400.0 -0.43 138225.0 9970.0 0.28 140158.0 -6190.98881695099 -0.15538589469391 -0.1776 -0.3311 2141172 PK04Pur_000392 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J19 compound treatment 174774.0 17500.0 0.41 155614.0 27400.0 0.72 168319.0 21970.011183049 0.503999368443122 0.9464 0.9735 2142697 PK04Pur_000393 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J20 compound treatment 167939.0 10700.0 0.26 146473.0 18200.0 0.5 148845.0 2496.01118304901 0.0608753406876791 0.4699 0.8368 2141189 PK04Pur_000394 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J21 mock treatment 155867.0 -1390.0 -0.03 126850.0 -1410.0 -0.04 139232.0 -7116.98881695099 -0.179183837025234 -0.1473 -0.7873 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J22 mock treatment 152567.0 -4690.0 -0.12 124423.0 -3830.0 -0.11 133892.0 -12456.988816951 -0.319371866875495 -0.3182 -0.8863 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J23 mock treatment 156236.0 -1020.0 -0.03 135225.0 6970.0 0.2 150525.0 4176.01118304901 0.101295821773749 0.1575 0.7059 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 J24 mock treatment 173203.0 15900.0 0.38 138638.0 10400.0 0.29 167515.0 21166.011183049 0.486746273427406 0.6674 0.9789 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K01 compound treatment 149914.0 -7350.0 -0.19 125848.0 -2410.0 -0.07 153852.0 7503.01118304901 0.180062244880557 -0.045 -0.1671 3186455 PK04Pur_000395 CN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K02 compound treatment 168345.0 11100.0 0.27 141173.0 12900.0 0.36 160208.0 13859.011183049 0.32598379561904 0.5491 0.9931 2143145 PK04Pur_000396 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K03 compound treatment 148956.0 -8300.0 -0.21 132116.0 3860.0 0.11 133969.0 -12379.988816951 -0.317313890009843 -0.2422 -0.6092 3068064 PK04Pur_000397 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K04 compound treatment 145517.0 -11700.0 -0.3 150916.0 22700.0 0.61 164639.0 18290.011183049 0.424332651854261 0.4197 0.5246 2142905 PK04Pur_000398 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K05 compound treatment 182314.0 25100.0 0.58 129319.0 1060.0 0.03 146933.0 584.011183049006 0.0143325910811299 0.3612 0.6211 3068121 PK04Pur_000399 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K06 compound treatment 186013.0 28800.0 0.66 159538.0 31300.0 0.81 150158.0 3809.01118304901 0.0925033748719821 0.9036 0.8597 2143913 PK04Pur_000400 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K07 mock treatment 161077.0 3820.0 0.09 119967.0 -8290.0 -0.25 148568.0 2219.01118304901 0.0541683559379316 -0.0578 -0.2132 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K08 mock treatment 130000.0 -27300.0 -0.74 92870.0 -35400.0 -1.19 1940778.0 1794429.01118305 6.80974082130863 2.8191 0.4055 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K09 compound treatment 163333.0 6070.0 0.15 138480.0 10200.0 0.29 148350.0 2001.01118304901 0.0488814287360778 0.2791 0.8565 3187286 PK04Pur_000401 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K10 compound treatment 171735.0 14500.0 0.35 166434.0 38200.0 0.97 164396.0 18047.011183049 0.419008614952666 1.0017 0.9009 2144721 PK04Pur_000402 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K11 compound treatment 190588.0 33300.0 0.75 186347.0 58100.0 1.39 193807.0 47458.011183049 1.01055262208517 1.82 0.9708 3187377 PK04Pur_000403 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K12 compound treatment 168218.0 11000.0 0.26 160164.0 31900.0 0.83 170076.0 23727.011183049 0.541411550974216 0.9432 0.9212 2143889 PK04Pur_000404 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K13 compound treatment 155558.0 -1700.0 -0.04 117640.0 -10600.0 -0.32 122952.0 -23396.988816951 -0.623292724393945 -0.5698 -0.8113 3187544 PK04Pur_000405 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K14 compound treatment 152641.0 -4620.0 -0.12 119031.0 -9230.0 -0.28 132808.0 -13540.988816951 -0.348460001050604 -0.4288 -0.9313 2143937 PK04Pur_000406 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K15 mock treatment 166860.0 9600.0 0.23 119423.0 -8830.0 -0.27 147181.0 832.011183049006 0.0204023570030398 -0.007 -0.0199 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K16 mock treatment 140099.0 -17200.0 -0.45 88777.0 -39500.0 -1.35 126800.0 -19548.988816951 -0.513713438965373 -1.3347 -0.8838 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K17 mock treatment 166173.0 8910.0 0.22 116838.0 -11400.0 -0.35 141661.0 -4687.98881695099 -0.117072534085997 -0.1426 -0.3356 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K18 compound treatment 166058.0 8800.0 0.21 141389.0 13100.0 0.36 166679.0 20330.011183049 0.468716739341997 0.6038 0.9578 3000699 PK04Pur_000407 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K19 mock treatment 162100.0 4840.0 0.12 125488.0 -2770.0 -0.08 147104.0 755.011183049006 0.0185188466212766 0.0325 0.2236 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K20 mock treatment 167687.0 10400.0 0.25 128341.0 83.3 0.0 155582.0 9233.01118304901 0.220362286294284 0.2741 0.8188 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K21 mock treatment 161624.0 4360.0 0.11 124678.0 -3580.0 -0.11 143547.0 -2801.98881695099 -0.0695363914601581 -0.0389 -0.235 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K22 mock treatment 146027.0 -11200.0 -0.29 123961.0 -4300.0 -0.13 137659.0 -8689.98881695099 -0.219951628728129 -0.3677 -0.9537 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K23 mock treatment 158787.0 1530.0 0.04 146654.0 18400.0 0.5 165232.0 18883.011183049 0.437291740699529 0.5628 0.8463 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 K24 mock treatment 153983.0 -3280.0 -0.08 132553.0 4300.0 0.12 167415.0 21066.011183049 0.484594462263428 0.3029 0.5979 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L01 compound treatment 169568.0 12300.0 0.3 155207.0 26900.0 0.71 147766.0 1417.01118304901 0.0346812299172032 0.6012 0.7801 2141200 PK04Pur_000408 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L02 compound treatment 149557.0 -7700.0 -0.2 131075.0 2820.0 0.08 128738.0 -17610.988816951 -0.459646742061532 -0.3323 -0.656 3000713 PK04Pur_000409 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L03 compound treatment 179554.0 22300.0 0.52 168751.0 40500.0 1.02 151892.0 5543.01118304901 0.133863288221072 0.9676 0.8383 2141365 PK04Pur_000410 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L04 compound treatment 185422.0 28200.0 0.65 144060.0 15800.0 0.43 143785.0 -2563.98881695099 -0.0635798654149831 0.5869 0.7513 3089723 PK04Pur_000411 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L05 compound treatment 174245.0 17000.0 0.4 153821.0 25600.0 0.68 141999.0 -4349.98881695099 -0.108509379385859 0.561 0.7052 2144045 PK04Pur_000412 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L06 compound treatment 181548.0 24300.0 0.56 151452.0 23200.0 0.62 131847.0 -14501.988816951 -0.374430224159266 0.4672 0.5091 3001007 PK04Pur_000413 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L07 mock treatment 159316.0 2060.0 0.05 104004.0 -24300.0 -0.77 110778.0 -35570.988816951 -0.990858927556516 -0.9898 -0.7864 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L08 mock treatment 196944.0 39700.0 0.88 142233.0 14000.0 0.39 131523.0 -14825.988816951 -0.383225086536069 0.5113 0.493 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L09 compound treatment 200525.0 43300.0 0.95 159574.0 31300.0 0.81 158293.0 11944.011183049 0.282632657467949 1.1838 0.921 2142649 PK04Pur_000414 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L10 compound treatment 179942.0 22700.0 0.53 115684.0 -12600.0 -0.38 121038.0 -25310.988816951 -0.67893279321009 -0.3076 -0.3264 1952975 PK04Pur_000415 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L11 compound treatment 183258.0 26000.0 0.6 175625.0 47400.0 1.17 163594.0 17245.011183049 0.401380487158126 1.2536 0.9122 2144237 PK04Pur_000416 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L12 compound treatment 189662.0 32400.0 0.74 171664.0 43400.0 1.08 167362.0 21013.011183049 0.483453471160908 1.3302 0.9521 2141574 PK04Pur_000417 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L13 compound treatment 142362.0 -14900.0 -0.39 138622.0 10400.0 0.29 140744.0 -5604.98881695099 -0.140402143016898 -0.1387 -0.2745 2144297 PK04Pur_000418 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L14 compound treatment 156408.0 -853.0 -0.02 128503.0 245.0 0.01 143742.0 -2606.98881695099 -0.0646553494997118 -0.0455 -0.6652 2141772 PK04Pur_000419 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L15 mock treatment 165539.0 8280.0 0.2 139956.0 11700.0 0.33 144204.0 -2144.98881695099 -0.0531161568006593 0.2734 0.7079 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L16 mock treatment 150342.0 -6920.0 -0.18 123042.0 -5220.0 -0.15 132907.0 -13441.988816951 -0.345794397971267 -0.3906 -0.935 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L17 compound treatment 187032.0 29800.0 0.68 131605.0 3350.0 0.1 150918.0 4569.01118304901 0.11068808281623 0.5124 0.7357 2141394 PK04Pur_000420 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L18 compound treatment 164307.0 7050.0 0.17 138450.0 10200.0 0.28 140034.0 -6314.98881695099 -0.158564076674288 0.1723 0.4674 2141520 PK04Pur_000421 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L19 compound treatment 145693.0 -11600.0 -0.3 136576.0 8320.0 0.23 150122.0 3773.01118304901 0.0916397762341433 0.0154 0.0394 2143373 PK04Pur_000422 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L20 compound treatment 147426.0 -9830.0 -0.25 124635.0 -3620.0 -0.11 125123.0 -21225.988816951 -0.561100212559564 -0.5315 -0.8509 2141430 PK04Pur_000423 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L21 mock treatment 180923.0 23700.0 0.55 134409.0 6150.0 0.17 154257.0 7908.01118304901 0.189536481237916 0.5281 0.8687 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L22 mock treatment 154262.0 -3000.0 -0.08 126730.0 -1530.0 -0.04 132061.0 -14287.988816951 -0.368632094835804 -0.2822 -0.7447 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L23 mock treatment 177134.0 19900.0 0.47 188383.0 60100.0 1.43 204745.0 58396.011183049 1.20644102347985 1.7901 0.9294 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 L24 mock treatment 149036.0 -8220.0 -0.21 136057.0 7800.0 0.22 153519.0 7170.01118304901 0.172253949761492 0.105 0.3001 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M01 compound treatment 101687.0 -55600.0 -1.67 88076.0 -40200.0 -1.37 119666.0 -26682.988816951 -0.719293532871361 -2.1742 -0.9532 3186456 PK04Pur_000424 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M02 compound treatment 156891.0 -370.0 -0.01 153059.0 24800.0 0.66 149826.0 3477.01118304901 0.08453144288733 0.4239 0.638 2142777 PK04Pur_000425 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M03 compound treatment 130076.0 -27200.0 -0.74 125045.0 -3210.0 -0.09 127248.0 -19100.988816951 -0.501149336152737 -0.7709 -0.858 3068072 PK04Pur_000426 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M04 compound treatment 160206.0 2950.0 0.07 141642.0 13400.0 0.37 154767.0 8418.01118304901 0.20143226823808 0.3719 0.87 2142693 PK04Pur_000427 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M05 compound treatment 138344.0 -18900.0 -0.5 129243.0 985.0 0.03 135313.0 -11035.988816951 -0.281567442183333 -0.4353 -0.7566 3068122 PK04Pur_000428 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M06 compound treatment 152580.0 -4680.0 -0.12 138359.0 10100.0 0.28 147934.0 1585.01118304901 0.0387717596304129 0.1171 0.3793 2144453 PK04Pur_000429 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M07 mock treatment 153974.0 -3290.0 -0.08 128721.0 463.0 0.01 155545.0 9196.01118304901 0.219505007945244 0.0867 0.3688 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M08 compound treatment 155537.0 -1720.0 -0.04 145736.0 17500.0 0.48 170527.0 24178.011183049 0.550950909802887 0.5681 0.7787 2143257 PK04Pur_000430 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M09 mock treatment 163749.0 6490.0 0.16 132579.0 4320.0 0.12 152754.0 6405.01118304901 0.154252881151654 0.2519 0.9942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M10 mock treatment 119316.0 -37900.0 -1.07 104225.0 -24000.0 -0.77 115079.0 -31269.988816951 -0.857209227196934 -1.5561 -0.9901 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M11 compound treatment 196414.0 39200.0 0.87 143045.0 14800.0 0.41 146827.0 478.011183049006 0.0117352489584334 0.7455 0.7742 3068470 PK04Pur_000431 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M12 compound treatment 164504.0 7240.0 0.18 146793.0 18500.0 0.5 163073.0 16724.011183049 0.389882001046354 0.6177 0.935 2142733 PK04Pur_000432 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M13 mock treatment 105998.0 -51300.0 -1.52 90892.0 -37400.0 -1.26 115054.0 -31294.988816951 -0.857973745732313 -2.1005 -0.9758 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M14 mock treatment 135331.0 -21900.0 -0.59 125317.0 -2940.0 -0.09 136692.0 -9656.98881695099 -0.245229983349131 -0.5299 -0.8262 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M15 compound treatment 141686.0 -15600.0 -0.41 139350.0 11100.0 0.31 140786.0 -5562.98881695099 -0.139330480841192 -0.1375 -0.2592 3186317 PK04Pur_000433 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M16 compound treatment 154558.0 -2700.0 -0.07 140033.0 11800.0 0.33 148722.0 2373.01118304901 0.0578986401231632 0.1832 0.5399 2142013 PK04Pur_000434 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M17 mock treatment 147558.0 -9700.0 -0.25 118333.0 -9920.0 -0.3 142265.0 -4083.98881695099 -0.101783884835415 -0.3755 -0.9327 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M18 mock treatment 134556.0 -22700.0 -0.61 113451.0 -14800.0 -0.46 124397.0 -21951.988816951 -0.581790596360865 -0.95 -0.9926 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M19 mock treatment 145595.0 -11700.0 -0.3 124243.0 -4010.0 -0.12 151330.0 4981.01118304901 0.120508890482082 -0.1729 -0.5001 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M20 mock treatment 142416.0 -14800.0 -0.39 121950.0 -6310.0 -0.19 143311.0 -3037.98881695099 -0.0754521483212866 -0.3758 -0.8591 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M21 mock treatment 167619.0 10400.0 0.25 138365.0 10100.0 0.28 155946.0 9597.01118304901 0.228785337392129 0.4399 0.9962 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M22 mock treatment 132403.0 -24900.0 -0.67 106648.0 -21600.0 -0.68 124692.0 -21656.988816951 -0.573370426917086 -1.1126 -0.9971 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M23 mock treatment 190263.0 33000.0 0.75 128191.0 -66.7 0.0 148640.0 2291.01118304901 0.0559128500261304 0.4631 0.6173 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 M24 mock treatment 172056.0 14800.0 0.35 107863.0 -20400.0 -0.64 149742.0 3393.01118304901 0.0825117302372698 -0.1186 -0.161 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N01 compound treatment 120416.0 -36800.0 -1.04 119162.0 -9100.0 -0.27 119246.0 -27102.988816951 -0.731729554592894 -1.1785 -0.9082 2141926 PK04Pur_000435 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N02 compound treatment 153304.0 -3960.0 -0.1 110657.0 -17600.0 -0.55 126951.0 -19397.988816951 -0.509474219280039 -0.6676 -0.8853 3089658 PK04Pur_000436 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N03 compound treatment 167934.0 10700.0 0.26 148470.0 20200.0 0.55 139076.0 -7272.98881695099 -0.183207611344965 0.358 0.5678 2141684 PK04Pur_000437 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N04 compound treatment 192924.0 35700.0 0.8 151856.0 23600.0 0.63 151188.0 4839.01118304901 0.117126993963805 0.8944 0.8712 3089724 PK04Pur_000438 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N05 compound treatment 146838.0 -10400.0 -0.27 110060.0 -18200.0 -0.57 134264.0 -12084.988816951 -0.309439503689104 -0.661 -0.945 2144377 PK04Pur_000439 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N06 compound treatment 143718.0 -13500.0 -0.35 143389.0 15100.0 0.42 137614.0 -8734.98881695099 -0.221124297739168 -0.0911 -0.1549 3089771 PK04Pur_000440 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N07 compound treatment 159891.0 2630.0 0.07 149995.0 21700.0 0.58 146794.0 445.011183049006 0.0109262744205281 0.3808 0.6484 2142645 PK04Pur_000441 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N08 compound treatment 158076.0 815.0 0.02 137519.0 9260.0 0.26 148180.0 1831.01118304901 0.044753384578784 0.1876 0.7093 3089829 PK04Pur_000442 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N09 mock treatment 164545.0 7280.0 0.18 127117.0 -1140.0 -0.03 140872.0 -5476.98881695099 -0.137137065231127 0.0042 0.0187 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N10 mock treatment 145372.0 -11900.0 -0.31 117067.0 -11200.0 -0.34 131092.0 -15256.988816951 -0.394955122239339 -0.6014 -0.9946 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N11 compound treatment 175388.0 18100.0 0.43 153339.0 25100.0 0.67 164080.0 17731.011183049 0.412073261854249 0.8697 0.9744 2142993 PK04Pur_000443 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N12 compound treatment 630102.0 473000.0 4.92 152755.0 24500.0 0.65 166617.0 20268.011183049 0.467375956526175 3.4889 0.6993 2141339 PK04Pur_000444 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N13 mock treatment 117155.0 -40100.0 -1.14 103824.0 -24400.0 -0.78 117722.0 -28626.988816951 -0.777176220724435 -1.5582 -0.9825 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N14 mock treatment 129936.0 -27300.0 -0.74 108718.0 -19500.0 -0.61 112475.0 -33873.988816951 -0.937611167928754 -1.3241 -0.985 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N15 compound treatment 149579.0 -7680.0 -0.2 143837.0 15600.0 0.43 137299.0 -9049.98881695099 -0.229343007380599 0.001 0.002 2141133 PK04Pur_000445 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N16 compound treatment 138615.0 -18600.0 -0.49 95867.0 -32400.0 -1.07 123737.0 -22611.988816951 -0.600693321133859 -1.2497 -0.9446 2141156 PK04Pur_000446 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N17 compound treatment 119526.0 -37700.0 -1.06 103778.0 -24500.0 -0.78 109687.0 -36661.988816951 -1.02545395535548 -1.6584 -0.9916 2141442 PK04Pur_000447 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N18 compound treatment 150485.0 -6780.0 -0.17 147176.0 18900.0 0.51 158472.0 12123.011183049 0.28670688142333 0.362 0.5911 2141508 PK04Pur_000448 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N19 compound treatment 176379.0 19100.0 0.45 155814.0 27600.0 0.73 172514.0 26165.011183049 0.592672374115169 1.0211 0.9824 2143977 PK04Pur_000449 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N20 compound treatment 174482.0 17200.0 0.41 139798.0 11500.0 0.32 150486.0 4137.01118304901 0.100362464644097 0.479 0.9056 2141860 PK04Pur_000450 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N21 mock treatment 146612.0 -10600.0 -0.27 115268.0 -13000.0 -0.4 142449.0 -3899.98881695099 -0.0971386302837327 -0.4434 -0.9016 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N22 mock treatment 145680.0 -11600.0 -0.3 115434.0 -12800.0 -0.39 131322.0 -15026.988816951 -0.388691105001771 -0.6231 -0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N23 mock treatment 158404.0 1140.0 0.03 130271.0 2010.0 0.06 154529.0 8180.01118304901 0.195885708473137 0.163 0.7902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 N24 mock treatment 169748.0 12500.0 0.3 129266.0 1010.0 0.03 161285.0 14936.011183049 0.350137673113628 0.3922 0.8489 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O01 compound treatment 157701.0 440.0 0.01 115783.0 -12500.0 -0.38 136731.0 -9617.98881695099 -0.24420726710487 -0.354 -0.7836 3068061 PK04Pur_000451 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O02 compound treatment 186068.0 28800.0 0.66 136344.0 8090.0 0.23 134328.0 -12020.988816951 -0.307733267396045 0.3353 0.4391 2142133 PK04Pur_000452 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O03 compound treatment 149488.0 -7770.0 -0.2 126932.0 -1330.0 -0.04 141276.0 -5072.98881695099 -0.126849990698343 -0.2102 -0.8803 3186521 PK04Pur_000453 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O04 compound treatment 177228.0 20000.0 0.47 137267.0 9010.0 0.25 168770.0 22421.011183049 0.513640603893069 0.7137 0.9638 2141957 PK04Pur_000454 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O05 compound treatment 173162.0 15900.0 0.38 136774.0 8520.0 0.24 145772.0 -576.988816950994 -0.0142142735050745 0.3485 0.7779 3186666 PK04Pur_000455 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O06 compound treatment 169779.0 12500.0 0.3 159514.0 31300.0 0.81 179494.0 33145.011183049 0.735383805042522 1.0674 0.9392 2144777 PK04Pur_000456 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O07 compound treatment 170066.0 12800.0 0.31 136404.0 8150.0 0.23 163543.0 17194.011183049 0.400256547417594 0.5411 0.9759 3067930 PK04Pur_000457 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O08 compound treatment 202621.0 45400.0 0.99 145267.0 17000.0 0.46 178114.0 31765.011183049 0.70763288723239 1.2507 0.9578 2143413 PK04Pur_000458 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O09 compound treatment 156324.0 -937.0 -0.02 130757.0 2500.0 0.07 139273.0 -7075.98881695099 -0.178127008252543 -0.0749 -0.3869 3187289 PK04Pur_000459 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O10 compound treatment 168613.0 11400.0 0.27 154805.0 26500.0 0.7 151922.0 5573.01118304901 0.13457480004036 0.6405 0.8377 2141973 PK04Pur_000460 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O11 mock treatment 158246.0 985.0 0.02 141952.0 13700.0 0.38 159748.0 13399.011183049 0.315617829454197 0.4147 0.8409 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O12 mock treatment 153367.0 -3890.0 -0.1 138304.0 10000.0 0.28 163086.0 16737.011183049 0.390169361697788 0.3308 0.674 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O13 compound treatment 156901.0 -360.0 -0.01 116354.0 -11900.0 -0.36 142809.0 -3539.98881695099 -0.0880665215841045 -0.2648 -0.7113 3068603 PK04Pur_000461 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O14 compound treatment 149305.0 -7960.0 -0.2 116323.0 -11900.0 -0.36 124713.0 -21635.988816951 -0.572771700370202 -0.6575 -0.9289 2141997 PK04Pur_000462 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O15 compound treatment 151773.0 -5490.0 -0.14 118425.0 -9830.0 -0.3 124818.0 -21530.988816951 -0.569779411943506 -0.5804 -0.8832 3186365 PK04Pur_000463 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O16 compound treatment 162121.0 4860.0 0.12 95538.0 -32700.0 -1.08 138348.0 -8000.98881695099 -0.202041313023921 -0.673 -0.6073 2142953 PK04Pur_000464 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O17 mock treatment 173322.0 16100.0 0.38 124981.0 -3280.0 -0.1 144214.0 -2134.98881695099 -0.0528667804798542 0.1344 0.3382 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O18 mock treatment 157356.0 95.4 0.0 139166.0 10900.0 0.3 158677.0 12328.011183049 0.291367270409769 0.3452 0.8196 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O19 mock treatment 171074.0 13800.0 0.33 128635.0 377.0 0.01 153633.0 7284.01118304901 0.174928929611645 0.2982 0.7969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O20 mock treatment 175605.0 18300.0 0.43 122158.0 -6100.0 -0.18 151824.0 5475.01118304901 0.132250019988218 0.2219 0.4548 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O21 mock treatment 164452.0 7190.0 0.18 128825.0 567.0 0.02 139540.0 -6808.98881695099 -0.171251865376834 0.012 0.0486 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O22 mock treatment 140262.0 -17000.0 -0.45 117598.0 -10700.0 -0.32 128102.0 -18246.988816951 -0.477308730210338 -0.7199 -0.9872 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O23 mock treatment 156564.0 -697.0 -0.02 139279.0 11000.0 0.31 159104.0 12755.011183049 0.301055298631704 0.3411 0.7924 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 O24 mock treatment 160299.0 3040.0 0.08 138397.0 10100.0 0.28 172040.0 25691.011183049 0.582764822531355 0.5435 0.8331 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P01 compound treatment 151743.0 -5520.0 -0.14 143678.0 15400.0 0.42 150529.0 4180.01118304901 0.101391537414098 0.2221 0.4857 2141777 PK04Pur_000465 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P02 compound treatment 154368.0 -2890.0 -0.07 142408.0 14200.0 0.39 141974.0 -4374.98881695099 -0.10914208790649 0.1202 0.292 3089659 PK04Pur_000466 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P03 compound treatment 178211.0 21000.0 0.49 151476.0 23200.0 0.62 160138.0 13789.011183049 0.324408286251778 0.829 0.9695 2141174 PK04Pur_000467 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P04 compound treatment 197513.0 40300.0 0.89 154442.0 26200.0 0.69 165119.0 18770.011183049 0.434825938668132 1.1673 0.9632 3000917 PK04Pur_000468 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P05 compound treatment 189537.0 32300.0 0.73 134896.0 6640.0 0.19 161639.0 15290.011183049 0.358041547687989 0.7385 0.8821 2143265 PK04Pur_000469 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P06 compound treatment 194959.0 37700.0 0.84 139466.0 11200.0 0.31 113808.0 -32540.988816951 -0.896257910185646 0.1499 0.1181 3089776 PK04Pur_000470 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P07 compound treatment 141752.0 -15500.0 -0.41 137999.0 9740.0 0.27 145028.0 -1320.98881695099 -0.0326226894944051 -0.0958 -0.1954 2142977 PK04Pur_000471 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P08 compound treatment 189189.0 31900.0 0.73 154924.0 26700.0 0.7 149594.0 3245.01118304901 0.0789505132955688 0.8712 0.8589 3001022 PK04Pur_000472 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P09 compound treatment 199651.0 42400.0 0.94 153666.0 25400.0 0.67 174242.0 27893.011183049 0.628554360455409 1.2927 0.9838 2143397 PK04Pur_000473 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P10 compound treatment 182394.0 25100.0 0.58 169162.0 40900.0 1.03 167693.0 21344.011183049 0.490573259209881 1.2144 0.9478 2141463 PK04Pur_000474 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P11 mock treatment 239300.0 82000.0 1.64 194754.0 66500.0 1.55 206528.0 60179.011183049 1.23727994389536 2.5547 0.9933 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P12 mock treatment 146038.0 -11200.0 -0.29 132459.0 4200.0 0.12 147137.0 788.011183049006 0.0193261815102614 -0.0869 -0.2764 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P13 compound treatment 139774.0 -17500.0 -0.46 137403.0 9150.0 0.26 145606.0 -742.988816950994 -0.0183137194648914 -0.1284 -0.2434 2142217 PK04Pur_000475 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P14 compound treatment 156576.0 -685.0 -0.02 137413.0 9160.0 0.26 142992.0 -3356.98881695099 -0.0834631833418109 0.0903 0.3335 2141794 PK04Pur_000476 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P15 compound treatment 169794.0 12500.0 0.3 133760.0 5500.0 0.16 154180.0 7831.01118304901 0.187737090142416 0.3726 0.9607 2141695 PK04Pur_000477 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P16 compound treatment 171112.0 13900.0 0.33 140910.0 12700.0 0.35 144099.0 -2249.98881695099 -0.0557356040380404 0.3617 0.7445 2141092 PK04Pur_000478 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P17 compound treatment 183747.0 26500.0 0.61 122646.0 -5610.0 -0.17 152348.0 5999.01118304901 0.144663482395585 0.3404 0.5238 2141147 PK04Pur_000479 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P18 compound treatment 165568.0 8310.0 0.2 131457.0 3200.0 0.09 144980.0 -1368.98881695099 -0.0338134295870213 0.1501 0.6687 2141343 PK04Pur_000480 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P19 compound treatment 141057.0 -16200.0 -0.43 137198.0 8940.0 0.25 144790.0 -1558.98881695099 -0.0385304760967374 -0.1228 -0.2479 2144665 PK04Pur_000481 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P20 compound treatment 202239.0 45000.0 0.99 157680.0 29400.0 0.77 169094.0 22745.011183049 0.520550654077225 1.3148 0.9699 2141486 PK04Pur_000482 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P21 mock treatment 176242.0 19000.0 0.45 131849.0 3590.0 0.1 143779.0 -2569.98881695099 -0.0637299145759491 0.281 0.6061 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P22 mock treatment 158971.0 1710.0 0.04 133080.0 4820.0 0.14 137934.0 -8414.98881695099 -0.212793081423069 -0.019 -0.0739 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P23 mock treatment 244574.0 87300.0 1.72 207607.0 79300.0 1.78 241294.0 94945.011183049 1.7847646080942 3.0529 0.9999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2450 P24 mock treatment 156811.0 -450.0 -0.01 136732.0 8470.0 0.24 155086.0 8737.01118304901 0.208853363594409 0.2517 0.7938 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A01 mock treatment 128024.0 -29200.0 -0.8 107204.0 -21100.0 -0.66 129751.0 -16597.988816951 -0.431677467192565 -1.0948 -0.9721 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A02 mock treatment 129384.0 -27900.0 -0.76 115579.0 -12700.0 -0.39 125565.0 -20783.988816951 -0.548555877087906 -0.9787 -0.9652 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A03 compound treatment 144771.0 -12500.0 -0.32 120646.0 -7610.0 -0.23 139030.0 -7318.98881695099 -0.184394916795802 -0.4248 -0.9729 3189183 BSPBio_000321 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A04 compound treatment 142232.0 -15000.0 -0.39 123927.0 -4330.0 -0.13 143938.0 -2410.98881695099 -0.0597556251780609 -0.3351 -0.8027 2717 BSPBio_000322 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A05 compound treatment 150212.0 -7050.0 -0.18 125006.0 -3250.0 -0.1 146620.0 271.011183049006 0.00665787939843867 -0.1551 -0.7615 3480229 BSPBio_000323 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A06 compound treatment 154174.0 -3090.0 -0.08 137053.0 8800.0 0.25 144227.0 -2121.98881695099 -0.052542615911548 0.0675 0.2553 1403 BSPBio_000324 COC(=O)C1=CCCN(C)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A07 compound treatment 152510.0 -4750.0 -0.12 127361.0 -897.0 -0.03 152185.0 5836.01118304901 0.140806518573223 -0.0032 -0.0171 1132 BSPBio_000325 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A08 compound treatment 144743.0 -12500.0 -0.32 123221.0 -5040.0 -0.15 148095.0 1746.01118304901 0.0426876473676561 -0.2488 -0.6916 1000219 BSPBio_000326 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A09 compound treatment 157308.0 47.4 0.0 127192.0 -1070.0 -0.03 141551.0 -4797.98881695099 -0.119863527959826 -0.0865 -0.6982 1001994 BSPBio_000327 C[C@@H](N)[C@@H](O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A10 compound treatment 109586.0 -47700.0 -1.39 84018.0 -44200.0 -1.54 103028.0 -43320.988816951 -1.24298760407607 -2.4119 -0.9962 1000243 BSPBio_000328 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A11 compound treatment 153970.0 -3290.0 -0.08 130238.0 1980.0 0.06 139592.0 -6756.98881695099 -0.169914323096041 -0.113 -0.5723 1000341 BSPBio_000329 OC[C@H](O)[C@H]1OC(=O)C(=C1O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A12 compound treatment 176386.0 19100.0 0.45 144176.0 15900.0 0.44 157076.0 10727.011183049 0.254810522035657 0.6592 0.9737 387 BSPBio_000330 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A13 compound treatment 120646.0 -36600.0 -1.03 113171.0 -15100.0 -0.46 125815.0 -20533.988816951 -0.541478095055374 -1.1746 -0.9383 800 BSPBio_000331 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A14 compound treatment 130641.0 -26600.0 -0.72 127661.0 -597.0 -0.02 129719.0 -16629.988816951 -0.432557968597017 -0.6771 -0.8036 3068973 BSPBio_000332 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A15 compound treatment 140944.0 -16300.0 -0.43 128624.0 366.0 0.01 140458.0 -5890.98881695099 -0.147707676533831 -0.3265 -0.7203 3063 BSPBio_000333 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A16 compound treatment 135155.0 -22100.0 -0.59 129758.0 1500.0 0.04 133481.0 -12867.988816951 -0.330375109743006 -0.5072 -0.7472 1000308 BSPBio_000334 N[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A17 compound treatment 145659.0 -11600.0 -0.3 125103.0 -3150.0 -0.09 136717.0 -9631.98881695099 -0.244574364799309 -0.3679 -0.9244 3173242 BSPBio_000335 Nc1nc2cc(Cl)ccc2o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A18 compound treatment 151868.0 -5390.0 -0.14 128291.0 33.3 0.0 159619.0 13270.011183049 0.312705498500478 0.1021 0.2993 3068976 BSPBio_000336 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A19 compound treatment 150907.0 -6350.0 -0.16 132165.0 3910.0 0.11 156187.0 9838.01118304901 0.23435145773576 0.1065 0.3483 1516 BSPBio_000337 Nc1c2CCCCc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A20 compound treatment 145849.0 -11400.0 -0.29 126130.0 -2130.0 -0.06 148626.0 2277.01118304901 0.0555737068326633 -0.1741 -0.5681 26 BSPBio_000338 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A21 compound treatment 156739.0 -522.0 -0.01 130048.0 1790.0 0.05 148259.0 1910.01118304901 0.0466722795269946 0.0492 0.6953 3487402 BSPBio_000339 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A22 compound treatment 156220.0 -1040.0 -0.03 121099.0 -7160.0 -0.21 144573.0 -1775.98881695099 -0.0439250781113996 -0.1637 -0.7455 3616687 BSPBio_000340 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A23 mock treatment 147185.0 -10100.0 -0.26 125109.0 -3150.0 -0.09 139196.0 -7152.98881695099 -0.180112024945367 -0.3071 -0.9334 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 A24 mock treatment 157911.0 650.0 0.02 127722.0 -536.0 -0.02 155397.0 9048.01118304901 0.216073881113495 0.1251 0.5759 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B01 mock treatment 160040.0 2780.0 0.07 112050.0 -16200.0 -0.5 711953.0 565604.011183049 4.996873685651 2.6354 0.5247 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B02 mock treatment 158467.0 1210.0 0.03 120441.0 -7820.0 -0.23 136111.0 -10237.988816951 -0.260498027418803 -0.268 -0.763 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B03 compound treatment 136160.0 -21100.0 -0.56 108664.0 -19600.0 -0.61 131694.0 -14654.988816951 -0.378580890896279 -0.8978 -0.9815 429 BSPBio_000341 NCCc1c[nH]c2ccc(O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B04 compound treatment 169130.0 11900.0 0.29 130576.0 2320.0 0.07 143851.0 -2497.98881695099 -0.061929718050624 0.1677 0.5593 3189566 BSPBio_000342 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B05 compound treatment 151749.0 -5510.0 -0.14 124610.0 -3650.0 -0.11 126367.0 -19981.988816951 -0.525894751058127 -0.4463 -0.8047 1000242 BSPBio_000343 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B06 compound treatment 157115.0 -146.0 0.0 129143.0 885.0 0.03 143756.0 -2592.98881695099 -0.0643051582636901 -0.0244 -0.3526 907285 BSPBio_000344 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B07 compound treatment 120499.0 -36800.0 -1.03 113716.0 -14500.0 -0.45 137894.0 -8454.98881695099 -0.213833496223474 -0.9779 -0.8534 3189438 BSPBio_000345 Cc1n[nH]c(=O)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B08 compound treatment 166498.0 9240.0 0.22 119110.0 -9150.0 -0.27 150162.0 3813.01118304901 0.0925993178619942 0.0241 0.0658 961 BSPBio_000346 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B09 compound treatment 184500.0 27200.0 0.63 129685.0 1430.0 0.04 153996.0 7647.01118304901 0.183433666798912 0.4919 0.7511 1077918 BSPBio_000347 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B10 compound treatment 161976.0 4720.0 0.12 136511.0 8250.0 0.23 152223.0 5874.01118304901 0.141706048874257 0.2829 0.9563 3616747 BSPBio_000348 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B11 compound treatment 165367.0 8110.0 0.2 155778.0 27500.0 0.72 153438.0 7089.01118304901 0.17035212159976 0.6305 0.819 3173761 BSPBio_000349 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B12 compound treatment 172540.0 15300.0 0.36 138925.0 10700.0 0.3 167948.0 21599.011183049 0.496048525776431 0.6686 0.978 1000124 BSPBio_000350 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B13 compound treatment 263631.0 106000.0 2.01 141141.0 12900.0 0.36 172747.0 26398.011183049 0.597532247630539 1.7105 0.8047 3189439 BSPBio_000351 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B14 compound treatment 161196.0 3940.0 0.1 133972.0 5710.0 0.16 135927.0 -10421.988816951 -0.265345962306598 -0.0034 -0.0106 976 BSPBio_000352 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B15 compound treatment 141879.0 -15400.0 -0.4 117806.0 -10500.0 -0.32 134655.0 -11693.988816951 -0.299027152334528 -0.5874 -0.9912 3587 BSPBio_000353 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B16 compound treatment 161427.0 4170.0 0.1 127762.0 -496.0 -0.01 153630.0 7281.01118304901 0.174858560363252 0.1519 0.7472 3189567 BSPBio_000354 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@H]6OC)[C@H](C[C@H]2O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B17 compound treatment 155432.0 -1830.0 -0.05 127101.0 -1160.0 -0.03 129699.0 -16649.988816951 -0.433108381988379 -0.296 -0.6776 3616733 BSPBio_000355 CN(C)CC/C=C/1\c2ccccc2CSc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B18 compound treatment 157094.0 -167.0 0.0 128519.0 261.0 0.01 144667.0 -1681.98881695099 -0.0415872972945029 -0.022 -0.5188 3141 BSPBio_000356 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B19 compound treatment 116015.0 -41200.0 -1.18 122252.0 -6010.0 -0.18 146182.0 -166.988816950994 -0.00410827850740913 -0.7854 -0.6593 3616734 BSPBio_000357 CC(C)(O/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B20 compound treatment 157329.0 68.4 0.0 118519.0 -9740.0 -0.29 140659.0 -5689.98881695099 -0.142571905899774 -0.2507 -0.7686 BSPBio_000358 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B21 compound treatment 176544.0 19300.0 0.45 136509.0 8250.0 0.23 153514.0 7165.01118304901 0.17213658147168 0.4958 0.9207 3060173 BSPBio_000359 NC(=N)NCc1cccc(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B22 compound treatment 177960.0 20700.0 0.49 141161.0 12900.0 0.36 155544.0 9195.01118304901 0.219481835467096 0.6134 0.956 2081037 BSPBio_000360 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B23 mock treatment 176124.0 18900.0 0.44 146063.0 17800.0 0.48 151689.0 5340.01118304901 0.129045116879429 0.6112 0.9116 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 B24 mock treatment 161363.0 4100.0 0.1 132238.0 3980.0 0.11 153860.0 7511.01118304901 0.180249627392721 0.2281 0.967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C01 mock treatment 157947.0 686.0 0.02 116105.0 -12200.0 -0.37 142174.0 -4174.98881695099 -0.104083370623148 -0.2636 -0.6859 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C02 mock treatment 158566.0 1310.0 0.03 129279.0 1020.0 0.03 137649.0 -8699.98881695099 -0.220212190933773 -0.0914 -0.4069 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C03 compound treatment 171431.0 14200.0 0.34 125880.0 -2380.0 -0.07 156851.0 10502.011183049 0.249643325841496 0.2995 0.7022 907527 BSPBio_000361 C(C#CCN1CCCC1)N2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C04 compound treatment 156881.0 -380.0 -0.01 127549.0 -709.0 -0.02 153633.0 7284.01118304901 0.174928929611645 0.0836 0.474 3189308 BSPBio_000362 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C05 compound treatment 181898.0 24600.0 0.57 133211.0 4950.0 0.14 158888.0 12539.011183049 0.296157804783462 0.5825 0.8838 1486 BSPBio_000363 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C06 compound treatment 161919.0 4660.0 0.11 127181.0 -1080.0 -0.03 150123.0 3774.01118304901 0.0916637678011557 0.101 0.6728 336 BSPBio_000364 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C07 compound treatment 189129.0 31900.0 0.72 131455.0 3200.0 0.09 153428.0 7079.01118304901 0.170117259705352 0.5696 0.7594 1142 BSPBio_000365 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C08 compound treatment 191001.0 33700.0 0.76 138958.0 10700.0 0.3 173074.0 26725.011183049 0.604341350164448 0.962 0.9447 1023517 BSPBio_000366 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C09 compound treatment 170877.0 13600.0 0.33 125390.0 -2870.0 -0.08 152627.0 6278.01118304901 0.151255924479548 0.227 0.6149 1192 BSPBio_000367 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C10 compound treatment 178093.0 20800.0 0.49 135077.0 6820.0 0.19 160152.0 13803.011183049 0.324723443198983 0.581 0.9407 360 BSPBio_000368 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C11 compound treatment 130782.0 -26500.0 -0.72 119822.0 -8440.0 -0.25 119941.0 -26407.988816951 -0.711171476188254 -0.9715 -0.9322 3068881 BSPBio_000369 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C12 compound treatment 168314.0 11100.0 0.27 149306.0 21000.0 0.57 170719.0 24370.011183049 0.555004151251367 0.8015 0.9579 2060483 BSPBio_000370 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C13 compound treatment 159201.0 1940.0 0.05 124395.0 -3860.0 -0.11 149216.0 2867.01118304901 0.0698394472723364 0.0024 0.0171 1471 BSPBio_000371 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C14 compound treatment 148901.0 -8360.0 -0.21 119751.0 -8510.0 -0.26 133152.0 -13196.988816951 -0.339205528623229 -0.4666 -0.9818 3189309 BSPBio_000372 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C15 compound treatment 174387.0 17100.0 0.41 178461.0 50200.0 1.23 150861.0 4512.01118304901 0.109327323181585 1.0065 0.7754 2431 BSPBio_000373 CCN(CC)CCNC(=O)c1ccc(N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C16 compound treatment 165621.0 8360.0 0.2 121344.0 -6910.0 -0.21 150910.0 4561.01118304901 0.110497129193622 0.0623 0.2009 1960 BSPBio_000374 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C17 compound treatment 178001.0 20700.0 0.49 124785.0 -3470.0 -0.1 151416.0 5067.01118304901 0.122555577722979 0.2927 0.5717 3189186 BSPBio_000375 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C18 compound treatment 184516.0 27300.0 0.63 134548.0 6290.0 0.18 163357.0 17008.011183049 0.396154474779495 0.6942 0.9092 951 BSPBio_000376 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C19 compound treatment 172074.0 14800.0 0.35 127970.0 -288.0 -0.01 136334.0 -10014.988816951 -0.254630686342699 0.0523 0.12 3368 BSPBio_000377 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C20 compound treatment 175209.0 17900.0 0.42 131371.0 3110.0 0.09 167059.0 20710.011183049 0.476923370375195 0.572 0.8872 982 BSPBio_000378 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C21 compound treatment 185992.0 28700.0 0.66 134756.0 6500.0 0.18 167762.0 21413.011183049 0.492055639677971 0.7709 0.9147 1001939 BSPBio_000379 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C22 compound treatment 139314.0 -17900.0 -0.47 113136.0 -15100.0 -0.47 132168.0 -14180.988816951 -0.36573625144472 -0.7533 -0.9937 3557442 BSPBio_000380 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C23 mock treatment 131093.0 -26200.0 -0.71 118529.0 -9730.0 -0.29 115920.0 -30428.988816951 -0.831573182812332 -1.059 -0.9357 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 C24 mock treatment 180401.0 23100.0 0.54 142567.0 14300.0 0.39 170577.0 24228.011183049 0.552006892770355 0.8576 0.9897 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D01 mock treatment 164128.0 6870.0 0.17 126321.0 -1940.0 -0.06 148476.0 2127.01118304901 0.0519380905314467 0.0942 0.5103 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D02 mock treatment 147963.0 -9300.0 -0.24 126114.0 -2140.0 -0.06 129198.0 -17150.988816951 -0.446921389741277 -0.4321 -0.8463 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D03 compound treatment 160625.0 3360.0 0.08 129232.0 974.0 0.03 125696.0 -20652.988816951 -0.544845551994927 -0.2503 -0.4536 2120971 BSPBio_000381 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D04 compound treatment 147257.0 -10000.0 -0.26 135934.0 7680.0 0.22 137740.0 -8608.98881695099 -0.21784172549356 -0.1493 -0.3726 1218 BSPBio_000382 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D05 compound treatment 192863.0 35600.0 0.8 139854.0 11600.0 0.32 159233.0 12884.011183049 0.303977030965734 0.8244 0.9002 3172716 BSPBio_000383 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D06 compound treatment 190205.0 32900.0 0.75 129540.0 1280.0 0.04 140578.0 -5770.98881695099 -0.144640712504012 0.3691 0.4846 1000293 BSPBio_000384 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D07 compound treatment 174567.0 17300.0 0.41 134714.0 6460.0 0.18 141452.0 -4896.98881695099 -0.122377175939623 0.2717 0.5839 1782 BSPBio_000385 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D08 compound treatment 157349.0 88.4 0.0 118389.0 -9870.0 -0.3 137520.0 -8828.98881695099 -0.223575027369567 -0.2995 -0.805 3198963 BSPBio_000386 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CC[C@H](C)CN6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D09 compound treatment 179135.0 21900.0 0.51 128471.0 213.0 0.01 143957.0 -2391.98881695099 -0.0592809898301755 0.2647 0.5139 912 BSPBio_000387 CCCc1cc(=O)[nH]c(=S)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D10 compound treatment 192658.0 35400.0 0.8 142924.0 14700.0 0.4 160972.0 14623.011183049 0.343134714095852 0.8914 0.9313 964 BSPBio_000388 CN(C)N=Nc1[nH]cnc1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D11 compound treatment 186085.0 28800.0 0.66 149012.0 20800.0 0.56 166191.0 19842.011183049 0.458149741523746 0.9689 0.9892 3616735 BSPBio_000389 CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D12 compound treatment 173058.0 15800.0 0.38 142296.0 14000.0 0.39 163952.0 17603.011183049 0.409260163298698 0.6769 0.9994 3616748 BSPBio_000390 CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D13 compound treatment 168523.0 11300.0 0.27 135400.0 7140.0 0.2 146217.0 -131.988816950994 -0.00324683145589734 0.2715 0.8022 3487464 BSPBio_000391 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D14 compound treatment 142663.0 -14600.0 -0.38 138660.0 10400.0 0.29 143093.0 -3255.98881695099 -0.080924938562316 -0.099 -0.2036 1092107 BSPBio_000392 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D15 compound treatment 146283.0 -11000.0 -0.28 152690.0 24400.0 0.65 144834.0 -1514.98881695099 -0.0374375814110845 0.19 0.2677 BSPBio_000393 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D16 compound treatment 157632.0 371.0 0.01 131130.0 2870.0 0.08 129964.0 -16384.988816951 -0.425821643343986 -0.1929 -0.4446 1000115 BSPBio_000394 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D17 compound treatment 186350.0 29100.0 0.67 148828.0 20600.0 0.55 149202.0 2853.01118304901 0.0695015710707745 0.7451 0.8566 1263 BSPBio_000395 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D18 compound treatment 183490.0 26200.0 0.61 138208.0 9950.0 0.28 142838.0 -3510.98881695099 -0.0873366575313955 0.4602 0.6842 450 BSPBio_000396 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D19 compound treatment 170280.0 13000.0 0.31 122483.0 -5770.0 -0.17 143627.0 -2721.98881695099 -0.0675331497493332 0.0424 0.117 1489 BSPBio_000397 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D20 compound treatment 161216.0 3960.0 0.1 124498.0 -3760.0 -0.11 135820.0 -10528.988816951 -0.268167941293743 -0.1624 -0.5308 1084508 BSPBio_000398 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D21 compound treatment 188499.0 31200.0 0.71 135131.0 6870.0 0.19 150202.0 3853.01118304901 0.093558611242791 0.5771 0.7762 1113307 BSPBio_000399 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D22 compound treatment 182487.0 25200.0 0.58 143108.0 14900.0 0.41 154014.0 7665.01118304901 0.183854876768975 0.6793 0.9227 3616749 BSPBio_000400 COc1cc2CC[C@H](N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D23 mock treatment 177132.0 19900.0 0.47 145438.0 17200.0 0.47 161990.0 15641.011183049 0.36586130413626 0.7516 0.9939 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 D24 mock treatment 174857.0 17600.0 0.42 148900.0 20600.0 0.56 168902.0 22553.011183049 0.51645744640981 0.8599 0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E01 mock treatment 124674.0 -32600.0 -0.9 106975.0 -21300.0 -0.67 125765.0 -20583.988816951 -0.542892646325502 -1.2224 -0.9784 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E02 mock treatment 122607.0 -34700.0 -0.97 123436.0 -4820.0 -0.14 126503.0 -19845.988816951 -0.522064727842914 -0.9421 -0.8501 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E03 compound treatment 136957.0 -20300.0 -0.54 127540.0 -718.0 -0.02 139404.0 -6944.98881695099 -0.174752266568055 -0.4247 -0.7478 1188 BSPBio_000401 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E04 compound treatment 109321.0 -47900.0 -1.4 115908.0 -12300.0 -0.38 115721.0 -30627.988816951 -0.837624852285688 -1.5103 -0.901 3616694 BSPBio_000402 CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E05 compound treatment 141109.0 -16200.0 -0.42 116966.0 -11300.0 -0.34 135490.0 -10858.988816951 -0.276884235265351 -0.6021 -0.9854 1510 BSPBio_000403 CN(C)CCN(Cc1cccs1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E06 compound treatment 162036.0 4780.0 0.12 128175.0 -82.7 0.0 155432.0 9083.01118304901 0.216885587224497 0.1916 0.7769 3069011 BSPBio_000404 NCCC(=O)NCCc1c[nH]cn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E07 compound treatment 142186.0 -15100.0 -0.39 130952.0 2690.0 0.08 147353.0 1004.01118304901 0.0246062553523189 -0.1687 -0.4191 844 BSPBio_000405 CNCCCN1c2ccccc2CCc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E08 compound treatment 153773.0 -3490.0 -0.09 123890.0 -4370.0 -0.13 149806.0 3457.01118304901 0.0840506585947108 -0.0766 -0.4325 1409 BSPBio_000406 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E09 compound treatment 155502.0 -1760.0 -0.04 129280.0 1020.0 0.03 143927.0 -2421.98881695099 -0.0600304413452377 -0.0431 -0.5373 2203 BSPBio_000407 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E10 compound treatment 159209.0 1950.0 0.05 135319.0 7060.0 0.2 151863.0 5514.01118304901 0.133175363021062 0.2201 0.8989 3189311 BSPBio_000408 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E11 compound treatment 140271.0 -17000.0 -0.45 143365.0 15100.0 0.42 133535.0 -12813.988816951 -0.328927651376889 -0.2083 -0.3006 1390 BSPBio_000409 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E12 compound treatment 595195.0 438000.0 4.76 577449.0 449000.0 4.98 670117.0 523768.011183049 4.85208221515661 8.4237 0.9998 2117409 BSPBio_000410 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E13 compound treatment 123315.0 -33900.0 -0.95 108342.0 -19900.0 -0.62 118771.0 -27577.988816951 -0.74584007645189 -1.337 -0.9857 1000329 BSPBio_000411 CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E14 compound treatment 126113.0 -31100.0 -0.86 129478.0 1220.0 0.04 139938.0 -6410.98881695099 -0.161026423053652 -0.5685 -0.65 907205 BSPBio_000412 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E15 compound treatment 132224.0 -25000.0 -0.68 129252.0 994.0 0.03 134859.0 -11489.988816951 -0.293605694155477 -0.5434 -0.7364 3189187 BSPBio_000413 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E16 compound treatment 138696.0 -18600.0 -0.49 139805.0 11500.0 0.32 136737.0 -9611.98881695099 -0.244049950221691 -0.2388 -0.3759 3173763 BSPBio_000414 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E17 compound treatment 137152.0 -20100.0 -0.53 116433.0 -11800.0 -0.36 140560.0 -5788.98881695099 -0.145100599840389 -0.5997 -0.9085 801 BSPBio_000415 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E18 compound treatment 158264.0 1000.0 0.02 134651.0 6390.0 0.18 161158.0 14809.011183049 0.347297860657539 0.3196 0.8141 3180147 BSPBio_000416 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E19 compound treatment 150539.0 -6720.0 -0.17 128079.0 -179.0 -0.01 148107.0 1758.01118304901 0.0429793502309182 -0.077 -0.4362 1000292 BSPBio_000417 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E20 compound treatment 135433.0 -21800.0 -0.58 132509.0 4250.0 0.12 137465.0 -8883.98881695099 -0.225009689432654 -0.3966 -0.6226 2838 BSPBio_000418 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E21 compound treatment 153382.0 -3880.0 -0.1 130087.0 1830.0 0.05 145445.0 -903.988816950994 -0.0222939663684715 -0.039 -0.3434 417 BSPBio_000419 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E22 compound treatment 153385.0 -3880.0 -0.1 134887.0 6630.0 0.19 155003.0 8654.01118304901 0.206923931387179 0.1714 0.5789 3616697 BSPBio_000420 CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E23 mock treatment 143742.0 -13500.0 -0.35 136430.0 8170.0 0.23 140196.0 -6152.98881695099 -0.154412465242272 -0.1593 -0.3558 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 E24 mock treatment 190580.0 33300.0 0.75 209638.0 81400.0 1.82 200523.0 54174.011183049 1.13221876004628 2.1373 0.9422 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F01 mock treatment 193578.0 36300.0 0.82 120353.0 -7900.0 -0.24 168632.0 22283.011183049 0.510693313073298 0.6294 0.635 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F02 mock treatment 157343.0 82.4 0.0 122245.0 -6010.0 -0.18 137218.0 -9130.98881695099 -0.231459230370704 -0.2355 -0.8057 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F03 compound treatment 160898.0 3640.0 0.09 115484.0 -12800.0 -0.39 136934.0 -9414.98881695099 -0.238888275730583 -0.3109 -0.6679 1002022 BSPBio_000421 NC(CCC(=O)O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F04 compound treatment 166926.0 9670.0 0.23 125980.0 -2280.0 -0.07 137271.0 -9077.98881695099 -0.230074409677669 -0.0361 -0.1078 3180327 BSPBio_000422 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F05 compound treatment 150698.0 -6560.0 -0.17 101411.0 -26800.0 -0.87 120320.0 -26028.988816951 -0.700004381967877 -1.001 -0.8885 3616738 BSPBio_000423 OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F06 compound treatment 148928.0 -8330.0 -0.21 132111.0 3850.0 0.11 137690.0 -8658.98881695099 -0.219143998100406 -0.186 -0.5722 1054667 BSPBio_000424 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F07 compound treatment 126707.0 -30600.0 -0.84 120101.0 -8160.0 -0.24 151852.0 5503.01118304901 0.132914392324129 -0.5497 -0.6207 3487465 BSPBio_000425 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F08 compound treatment 163190.0 5930.0 0.15 117573.0 -10700.0 -0.32 149230.0 2881.01118304901 0.0701772927710444 -0.0621 -0.1721 959 BSPBio_000426 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F09 compound treatment 178629.0 21400.0 0.5 130064.0 1810.0 0.05 156773.0 10424.011183049 0.247850316939159 0.4621 0.8239 3189442 BSPBio_000427 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F10 compound treatment 161959.0 4700.0 0.12 139245.0 11000.0 0.31 160283.0 13934.011183049 0.327671077757001 0.4327 0.9343 3000363 BSPBio_000428 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F11 compound treatment 179652.0 22400.0 0.52 144575.0 16300.0 0.45 147672.0 1323.01118304901 0.032390524038504 0.5783 0.8402 1252 BSPBio_000429 CC(C)NCC(O)c1cc(O)cc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F12 compound treatment 170577.0 13300.0 0.32 140788.0 12500.0 0.35 156669.0 10320.011183049 0.245458263679143 0.5266 0.9902 3061052 BSPBio_000430 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F13 compound treatment 165316.0 8060.0 0.2 112338.0 -15900.0 -0.49 199275.0 52926.011183049 1.10994977199526 0.4703 0.3825 3616739 BSPBio_000431 CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O)OC[C@@]1(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F14 compound treatment 165229.0 7970.0 0.19 124124.0 -4130.0 -0.12 136312.0 -10036.988816951 -0.255209130862338 -0.1057 -0.3081 909 BSPBio_000432 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F15 compound treatment 162960.0 5700.0 0.14 116595.0 -11700.0 -0.35 143478.0 -2870.98881695099 -0.0712650408185158 -0.1648 -0.4258 353 BSPBio_000433 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F16 compound treatment 167843.0 10600.0 0.26 125577.0 -2680.0 -0.08 140931.0 -5417.98881695099 -0.135633010371567 0.0239 0.0798 3189572 BSPBio_000434 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F17 compound treatment 142215.0 -15000.0 -0.39 101114.0 -27100.0 -0.88 122154.0 -24194.988816951 -0.646397350599075 -1.1069 -0.9553 2269 BSPBio_000435 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F18 compound treatment 153657.0 -3600.0 -0.09 128924.0 666.0 0.02 142187.0 -4161.98881695099 -0.103754787304278 -0.1012 -0.7269 1202 BSPBio_000436 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F19 compound treatment 129274.0 -28000.0 -0.76 116319.0 -11900.0 -0.36 141875.0 -4473.98881695099 -0.111648649724287 -0.7147 -0.8382 2922 BSPBio_000437 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F20 compound treatment 159684.0 2420.0 0.06 117334.0 -10900.0 -0.33 138236.0 -8112.98881695099 -0.204947033825733 -0.2746 -0.6976 1220 BSPBio_000438 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F21 compound treatment 170151.0 12900.0 0.31 117149.0 -11100.0 -0.34 159465.0 13116.011183049 0.309225684185399 0.1629 0.2952 1000807 BSPBio_000439 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F22 compound treatment 163394.0 6130.0 0.15 134955.0 6700.0 0.19 161200.0 14851.011183049 0.348237259472049 0.3972 0.9369 3173993 BSPBio_000440 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F23 mock treatment 172635.0 15400.0 0.37 151038.0 22800.0 0.61 150241.0 3892.01118304901 0.0944936833694725 0.6179 0.8614 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 F24 mock treatment 163053.0 5790.0 0.14 130900.0 2640.0 0.08 159006.0 12657.011183049 0.298834109177989 0.2983 0.8789 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G01 mock treatment 155903.0 -1360.0 -0.03 122323.0 -5930.0 -0.18 149017.0 2668.01118304901 0.0650338928463576 -0.0838 -0.4391 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G02 mock treatment 152386.0 -4870.0 -0.12 127610.0 -648.0 -0.02 143959.0 -2389.98881695099 -0.0592310316864239 -0.1163 -0.8418 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G03 compound treatment 156107.0 -1150.0 -0.03 149798.0 21500.0 0.58 145332.0 -1016.98881695099 -0.0250900756590685 0.303 0.5224 1332 BSPBio_000441 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G04 compound treatment 145713.0 -11500.0 -0.3 123978.0 -4280.0 -0.13 145402.0 -946.988816950994 -0.0233577274178639 -0.2588 -0.7961 1055132 BSPBio_000442 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G05 compound treatment 165708.0 8450.0 0.21 126717.0 -1540.0 -0.04 140731.0 -5617.98881695099 -0.140733909079466 0.0114 0.045 3480458 BSPBio_000443 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G06 compound treatment 181297.0 24000.0 0.56 135623.0 7370.0 0.21 162337.0 15988.011183049 0.373575230779511 0.6584 0.9358 3054850 BSPBio_000444 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G07 compound treatment 182072.0 24800.0 0.58 136703.0 8450.0 0.24 142905.0 -3443.98881695099 -0.0856509576764496 0.42 0.6683 1048 BSPBio_000445 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G08 compound treatment 178518.0 21300.0 0.5 133534.0 5280.0 0.15 168028.0 21679.011183049 0.497764508541847 0.6616 0.919 BSPBio_000446 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G09 compound treatment 175185.0 17900.0 0.42 131027.0 2770.0 0.08 157219.0 10870.011183049 0.258090750946596 0.4397 0.8748 3616658 BSPBio_000447 C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G10 compound treatment 174308.0 17000.0 0.4 131851.0 3590.0 0.1 157992.0 11643.011183049 0.275771247148737 0.452 0.904 1037 BSPBio_000448 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G11 compound treatment 132086.0 -25200.0 -0.68 132692.0 4430.0 0.13 129502.0 -16846.988816951 -0.438534068668133 -0.5729 -0.6993 1105 BSPBio_000449 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G12 compound treatment 181872.0 24600.0 0.57 142914.0 14700.0 0.4 168363.0 22014.011183049 0.504941138199818 0.8541 0.9904 3069049 BSPBio_000450 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G13 compound treatment 160813.0 3550.0 0.09 130198.0 1940.0 0.06 155981.0 9632.01118304901 0.229594222544012 0.2154 0.8548 3068883 BSPBio_000451 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G14 compound treatment 152299.0 -4960.0 -0.13 135561.0 7300.0 0.21 136045.0 -10303.988816951 -0.262236260943039 -0.1048 -0.294 3189314 BSPBio_000452 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G15 compound treatment 172340.0 15100.0 0.36 139259.0 11000.0 0.31 150999.0 4650.01118304901 0.112620933376939 0.4497 0.9256 3189189 BSPBio_000453 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G16 compound treatment 154205.0 -3060.0 -0.08 129329.0 1070.0 0.03 142449.0 -3899.98881695099 -0.0971386302837327 -0.0826 -0.6469 3189315 BSPBio_000454 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G17 compound treatment 172024.0 14800.0 0.35 130530.0 2270.0 0.07 148480.0 2131.01118304901 0.0520350863614092 0.2713 0.749 1000342 BSPBio_000455 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G18 compound treatment 188668.0 31400.0 0.72 133578.0 5320.0 0.15 163467.0 17118.011183049 0.398581000563275 0.7304 0.8773 1000279 BSPBio_000456 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G19 compound treatment 173211.0 16000.0 0.38 134281.0 6020.0 0.17 147489.0 1140.01118304901 0.0279269239847061 0.3339 0.8005 1000343 BSPBio_000457 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G20 compound treatment 168570.0 11300.0 0.27 126122.0 -2140.0 -0.06 156799.0 10450.011183049 0.24844808472585 0.2648 0.7077 3069053 BSPBio_000458 CCOC(=O)n1ccn(C)c1=S 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G21 compound treatment 175067.0 17800.0 0.42 127503.0 -755.0 -0.02 158078.0 11729.011183049 0.277732975203208 0.3909 0.7739 764 BSPBio_000459 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G22 compound treatment 171986.0 14700.0 0.35 139868.0 11600.0 0.32 164286.0 17937.011183049 0.416595939843336 0.6299 0.9942 1001924 BSPBio_000460 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G23 mock treatment 136568.0 -20700.0 -0.55 129665.0 1410.0 0.04 130393.0 -15955.988816951 -0.414053914911653 -0.5337 -0.773 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 G24 mock treatment 183278.0 26000.0 0.6 138793.0 10500.0 0.29 166102.0 19753.011183049 0.456219164112914 0.7804 0.9634 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H01 mock treatment 141177.0 -16100.0 -0.42 128727.0 469.0 0.01 137513.0 -8835.98881695099 -0.223757591006955 -0.3649 -0.7638 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H02 mock treatment 147631.0 -9630.0 -0.25 137152.0 8890.0 0.25 141300.0 -5048.98881695099 -0.126239751572023 -0.0715 -0.1914 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H03 compound treatment 142253.0 -15000.0 -0.39 125740.0 -2520.0 -0.07 128402.0 -17946.988816951 -0.468967769900738 -0.5399 -0.8766 1095093 BSPBio_000461 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H04 compound treatment 155554.0 -1710.0 -0.04 129110.0 852.0 0.02 139824.0 -6524.98881695099 -0.163952522982086 -0.1051 -0.614 1000946 BSPBio_000462 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H05 compound treatment 186219.0 29000.0 0.66 146498.0 18200.0 0.5 145602.0 -746.988816950994 -0.0184125565240875 0.6588 0.795 2141046 BSPBio_000463 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H06 compound treatment 185346.0 28100.0 0.65 139482.0 11200.0 0.31 151006.0 4657.01118304901 0.11278792244764 0.6183 0.8516 3054974 BSPBio_000464 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H07 compound treatment 172002.0 14700.0 0.35 128169.0 -88.7 0.0 140485.0 -5863.98881695099 -0.14701739448351 0.1168 0.3063 3068692 BSPBio_000465 CNCCC=C1c2ccccc2C=Cc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H08 compound treatment 154386.0 -2870.0 -0.07 112693.0 -15600.0 -0.48 132694.0 -13654.988816951 -0.351531741614091 -0.5217 -0.8708 4895 BSPBio_000466 C[n+]1cccc(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H09 compound treatment 183621.0 26400.0 0.61 132374.0 4120.0 0.12 132154.0 -14194.988816951 -0.366115024867567 0.208 0.2889 889 BSPBio_000467 NC(=O)c1cnccn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H10 compound treatment 188663.0 31400.0 0.72 145315.0 17100.0 0.47 160695.0 14346.011183049 0.336925817738257 0.8761 0.9551 915 BSPBio_000468 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H11 compound treatment 176288.0 19000.0 0.45 144359.0 16100.0 0.44 144641.0 -1707.98881695099 -0.042233772390039 0.4891 0.7759 2900 BSPBio_000469 CN1C(=O)OC(C)(C)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H12 compound treatment 167249.0 9990.0 0.24 143159.0 14900.0 0.41 161865.0 15516.011183049 0.36307844322191 0.5858 0.9788 3616751 BSPBio_000470 CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H13 compound treatment 149123.0 -8140.0 -0.21 123623.0 -4630.0 -0.14 132588.0 -13760.988816951 -0.354390092693384 -0.4038 -0.9322 1607 BSPBio_000471 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H14 compound treatment 150465.0 -6800.0 -0.17 146427.0 18200.0 0.49 141355.0 -4993.98881695099 -0.124841656072576 0.1131 0.2103 3616752 BSPBio_000472 COc1ccc(cc1OC)C(=O)OC2C[C@H]3CC[C@H](C2)N3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H15 compound treatment 157576.0 315.0 0.01 130979.0 2720.0 0.08 145304.0 -1044.98881695099 -0.0257832385408549 0.0348 0.4207 3616740 BSPBio_000473 C[C@H]1O[C@@H](OC/2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)C(=O)O)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H16 compound treatment 153737.0 -3520.0 -0.09 133824.0 5570.0 0.16 112405.0 -33943.988816951 -0.93979418610434 -0.5025 -0.525 2060325 BSPBio_000474 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H17 compound treatment 174896.0 17600.0 0.42 130280.0 2020.0 0.06 139811.0 -6537.98881695099 -0.164286343469743 0.1798 0.3975 3060147 BSPBio_000475 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H18 compound treatment 184490.0 27200.0 0.63 138085.0 9830.0 0.28 150636.0 4287.01118304901 0.103951013134982 0.581 0.8387 1076 BSPBio_000476 Cc1cccc(C)c1NC2=NCCCS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H19 compound treatment 186431.0 29200.0 0.67 126216.0 -2040.0 -0.06 148836.0 2487.01118304901 0.0606576140284584 0.3864 0.5735 3068724 BSPBio_000477 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H20 compound treatment 154617.0 -2640.0 -0.07 113092.0 -15200.0 -0.47 122131.0 -24217.988816951 -0.647065242925983 -0.6814 -0.8512 3179848 BSPBio_000478 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H21 compound treatment 201896.0 44600.0 0.98 137559.0 9300.0 0.26 146599.0 250.011183049006 0.00614239911471446 0.7202 0.7099 1448 BSPBio_000479 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H22 compound treatment 194893.0 37600.0 0.84 145499.0 17200.0 0.47 158146.0 11797.011183049 0.279283358165458 0.919 0.9151 1001889 BSPBio_000480 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H23 mock treatment 180166.0 22900.0 0.53 147204.0 18900.0 0.51 144875.0 -1473.98881695099 -0.0364194877394681 0.5839 0.787 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 H24 mock treatment 171131.0 13900.0 0.33 142606.0 14300.0 0.4 161518.0 15169.011183049 0.355341896171895 0.625 0.9974 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I01 mock treatment 124219.0 -33000.0 -0.92 110348.0 -17900.0 -0.56 127366.0 -18982.988816951 -0.497846649230961 -1.1387 -0.9625 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I02 mock treatment 125207.0 -32100.0 -0.89 120994.0 -7260.0 -0.22 124048.0 -22300.988816951 -0.591775015146817 -0.9787 -0.8997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I03 compound treatment 135597.0 -21700.0 -0.58 122954.0 -5300.0 -0.16 131661.0 -14687.988816951 -0.379476710221938 -0.6439 -0.9074 3189191 BSPBio_000481 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I04 compound treatment 156206.0 -1050.0 -0.03 142427.0 14200.0 0.39 144704.0 -1644.98881695099 -0.0406675047641115 0.1868 0.4746 386 BSPBio_000482 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I05 compound treatment 146027.0 -11200.0 -0.29 114640.0 -13600.0 -0.42 135725.0 -10623.988816951 -0.270675164357858 -0.5643 -0.9809 3068885 BSPBio_000483 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I06 compound treatment 169229.0 12000.0 0.29 124744.0 -3510.0 -0.1 143277.0 -3071.98881695099 -0.0763051817330403 0.0626 0.1984 2078 BSPBio_000484 CCCCc1ccc(nc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I07 compound treatment 161998.0 4740.0 0.12 135994.0 7740.0 0.22 148773.0 2424.01118304901 0.0591331707002877 0.2274 0.894 1352 BSPBio_000485 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I08 compound treatment 161148.0 3890.0 0.1 139142.0 10900.0 0.3 148186.0 1837.01118304901 0.0448991580943365 0.2565 0.7979 907497 BSPBio_000486 COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I09 compound treatment 157315.0 54.4 0.0 127056.0 -1200.0 -0.04 147327.0 978.011183049006 0.0239710855565972 -0.0056 -0.132 3177235 BSPBio_000487 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I10 compound treatment 163733.0 6470.0 0.16 133047.0 4790.0 0.14 152763.0 6414.01118304901 0.154465171360033 0.2594 0.998 3616701 BSPBio_000488 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@@]46[C@@H](O)C(=O)O[C@H]6O[C@@]3(C(=O)O5)[C@@]12O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I11 compound treatment 144440.0 -12800.0 -0.33 132995.0 4740.0 0.14 143010.0 -3338.98881695099 -0.0830106982061985 -0.1621 -0.4396 3189192 BSPBio_000489 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I12 compound treatment 149997.0 -7260.0 -0.19 132458.0 4200.0 0.12 155855.0 9506.01118304901 0.226681396318383 0.0932 0.2945 716 BSPBio_000490 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I13 compound treatment 129734.0 -27500.0 -0.75 118793.0 -9460.0 -0.28 132673.0 -13675.988816951 -0.352097852437724 -0.8006 -0.914 1000229 BSPBio_000491 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I14 compound treatment 135422.0 -21800.0 -0.58 124753.0 -3500.0 -0.1 128661.0 -17687.988816951 -0.461780869329982 -0.6631 -0.8825 1300555 BSPBio_000492 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I15 compound treatment 122805.0 -34500.0 -0.96 114462.0 -13800.0 -0.42 120699.0 -25649.988816951 -0.68886797011947 -1.1963 -0.9529 705 BSPBio_000493 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I16 compound treatment 159615.0 2350.0 0.06 133109.0 4850.0 0.14 148458.0 2109.01118304901 0.0515015780450553 0.1432 0.9027 2080102 BSPBio_000494 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I17 compound treatment 151549.0 -5710.0 -0.14 117846.0 -10400.0 -0.31 139089.0 -7259.98881695099 -0.18287213522065 -0.3709 -0.947 1000048 BSPBio_000495 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I18 compound treatment 170860.0 13600.0 0.33 130508.0 2250.0 0.06 142247.0 -4101.98881695099 -0.102238617600638 0.1664 0.4789 1190 BSPBio_000496 Nc1c2C(O)CCCc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I19 compound treatment 158378.0 1120.0 0.03 132550.0 4290.0 0.12 146122.0 -226.988816950994 -0.00558550539412223 0.0836 0.6643 1504 BSPBio_000497 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I20 compound treatment 158109.0 848.0 0.02 138692.0 10400.0 0.29 151915.0 5566.01118304901 0.134408792887867 0.2581 0.8023 992 BSPBio_000498 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I21 compound treatment 157308.0 47.4 0.0 133506.0 5250.0 0.15 148358.0 2009.01118304901 0.0490755770576423 0.1153 0.733 2873 BSPBio_000499 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I22 compound treatment 163172.0 5910.0 0.14 130400.0 2140.0 0.06 149141.0 2792.01118304901 0.0680290377542205 0.1585 0.9243 1265 BSPBio_000500 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I23 mock treatment 159036.0 1780.0 0.04 138580.0 10300.0 0.29 149085.0 2736.01118304901 0.0666766903317656 0.2305 0.77 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 I24 mock treatment 163641.0 6380.0 0.16 136143.0 7890.0 0.22 160026.0 13677.011183049 0.321886038760353 0.4043 0.9599 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J01 mock treatment 174871.0 17600.0 0.42 118625.0 -9630.0 -0.29 147696.0 1347.01118304901 0.0329755187262978 0.0923 0.1813 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J02 mock treatment 149722.0 -7540.0 -0.19 126586.0 -1670.0 -0.05 130120.0 -16228.988816951 -0.421538393280439 -0.3827 -0.8213 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J03 compound treatment 170768.0 13500.0 0.32 116908.0 -11300.0 -0.34 150506.0 4157.01118304901 0.100841138703183 0.0464 0.0961 821975 BSPBio_000501 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J04 compound treatment 181123.0 23900.0 0.55 129083.0 825.0 0.02 163488.0 17139.011183049 0.399044059172821 0.5645 0.8255 3616753 BSPBio_000502 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J05 compound treatment 145574.0 -11700.0 -0.3 107903.0 -20400.0 -0.64 128386.0 -17962.988816951 -0.469412177242571 -0.8149 -0.9597 BSPBio_000503 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J06 compound treatment 150629.0 -6630.0 -0.17 129256.0 998.0 0.03 153787.0 7438.01118304901 0.17853940718042 0.0223 0.09 3616754 BSPBio_000504 CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J07 compound treatment 126405.0 -30900.0 -0.85 114690.0 -13600.0 -0.41 137058.0 -9290.98881695099 -0.235642845359308 -0.8664 -0.8888 3177255 BSPBio_000505 CS(=N)(=O)CC[C@H](N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J08 compound treatment 159958.0 2700.0 0.07 120570.0 -7690.0 -0.23 144272.0 -2076.98881695099 -0.051420722901351 -0.1238 -0.5059 1539 BSPBio_000506 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J09 compound treatment 151310.0 -5950.0 -0.15 125562.0 -2700.0 -0.08 158269.0 11920.011183049 0.282086044411704 0.0299 0.0908 737 BSPBio_000507 c1nc(cs1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J10 compound treatment 158072.0 811.0 0.02 137348.0 9090.0 0.26 163335.0 16986.011183049 0.395668971891167 0.3874 0.8221 3069522 BSPBio_000508 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J11 compound treatment 178827.0 21600.0 0.5 149582.0 21300.0 0.57 150613.0 4264.01118304901 0.10340099468555 0.6822 0.8849 3189445 BSPBio_000509 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J12 compound treatment 162503.0 5240.0 0.13 139765.0 11500.0 0.32 156530.0 10181.011183049 0.242258736711059 0.3991 0.9464 3100 BSPBio_000510 COc1c2OCOc2cc3CCN(C)Cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J13 compound treatment 169806.0 12500.0 0.3 119320.0 -8940.0 -0.27 145434.0 -914.988816950994 -0.0225660626304759 0.006 0.0149 803 BSPBio_000511 CCc1cc(ccn1)C(=S)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J14 compound treatment 159096.0 1840.0 0.05 123551.0 -4710.0 -0.14 134865.0 -11483.988816951 -0.293446354200631 -0.2234 -0.6814 1000122 BSPBio_000512 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J15 compound treatment 163155.0 5890.0 0.14 129958.0 1700.0 0.05 157210.0 10861.011183049 0.257884390215803 0.2606 0.8697 900 BSPBio_000513 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J16 compound treatment 172779.0 15500.0 0.37 124312.0 -3950.0 -0.12 159013.0 12664.011183049 0.298992810809146 0.3189 0.6516 1039 BSPBio_000514 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J17 compound treatment 140723.0 -16500.0 -0.43 95223.0 -33000.0 -1.09 119898.0 -26450.988816951 -0.712440399146907 -1.2944 -0.9402 3068731 BSPBio_000515 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J18 compound treatment 146346.0 -10900.0 -0.28 124539.0 -3720.0 -0.11 144392.0 -1956.98881695099 -0.0484306390831727 -0.2538 -0.8292 2082296 BSPBio_000516 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J19 compound treatment 135728.0 -21500.0 -0.57 121268.0 -6990.0 -0.21 144700.0 -1648.98881695099 -0.0407669309659723 -0.4758 -0.7763 4379 BSPBio_000517 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J20 compound treatment 159987.0 2730.0 0.07 127696.0 -562.0 -0.02 146563.0 214.011183049006 0.00525855355636622 0.0325 0.4676 994 BSPBio_000518 N[C@@H](CCONC(=N)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J21 compound treatment 156560.0 -701.0 -0.02 123806.0 -4450.0 -0.13 156836.0 10487.011183049 0.249298585034025 0.058 0.2053 1470254 BSPBio_000519 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J22 compound treatment 187980.0 30700.0 0.7 153558.0 25300.0 0.67 167867.0 21518.011183049 0.494310243147552 1.0774 0.9894 1530 BSPBio_000520 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J23 mock treatment 169606.0 12300.0 0.3 160224.0 32000.0 0.83 150574.0 4225.01118304901 0.102468167966509 0.7092 0.7999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 J24 mock treatment 161709.0 4450.0 0.11 135761.0 7500.0 0.21 156366.0 10017.011183049 0.23848013751445 0.3232 0.9583 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K01 mock treatment 159009.0 1750.0 0.04 127058.0 -1200.0 -0.03 146835.0 486.011183049006 0.0119313376727611 0.0117 0.206 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K02 mock treatment 154497.0 -2760.0 -0.07 122675.0 -5580.0 -0.17 143146.0 -3202.98881695099 -0.0795936691603947 -0.1816 -0.925 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K03 compound treatment 180992.0 23700.0 0.55 150398.0 22100.0 0.59 150910.0 4561.01118304901 0.110497129193622 0.7252 0.8865 771 BSPBio_000521 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K04 compound treatment 149650.0 -7610.0 -0.19 130366.0 2110.0 0.06 137152.0 -9196.98881695099 -0.233184420786297 -0.2118 -0.6841 1055159 BSPBio_000522 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K05 compound treatment 169386.0 12100.0 0.29 129833.0 1580.0 0.05 145433.0 -915.988816950994 -0.0225907996311545 0.1816 0.6134 907283 BSPBio_000523 NC(=N)N1CCc2ccccc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K06 compound treatment 177864.0 20600.0 0.48 130355.0 2100.0 0.06 150002.0 3653.01118304901 0.0887596608643713 0.3653 0.7375 3189433 BSPBio_000524 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K07 compound treatment 182710.0 25400.0 0.59 136011.0 7750.0 0.22 126459.0 -19889.988816951 -0.523303449397665 0.1643 0.2009 1000064 BSPBio_000525 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K08 compound treatment 175015.0 17800.0 0.42 125068.0 -3190.0 -0.09 155903.0 9554.01118304901 0.227791318624067 0.32 0.657 3616708 BSPBio_000526 COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K09 compound treatment 157019.0 -242.0 -0.01 139694.0 11400.0 0.32 159819.0 13470.011183049 0.317219738516939 0.3635 0.8087 991 BSPBio_000527 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K10 compound treatment 178244.0 21000.0 0.49 141409.0 13200.0 0.36 177349.0 31000.011183049 0.692152111800166 0.8937 0.9674 1134 BSPBio_000528 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K11 compound treatment 137778.0 -19500.0 -0.52 132771.0 4510.0 0.13 135688.0 -10660.988816951 -0.271652101849045 -0.3808 -0.637 1496 BSPBio_000529 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K12 compound treatment 175014.0 17800.0 0.42 142798.0 14500.0 0.4 162351.0 16002.011183049 0.37388610748576 0.6895 0.9989 3174101 BSPBio_000530 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K13 compound treatment 198122.0 40900.0 0.91 151386.0 23100.0 0.62 200554.0 54205.011183049 1.13276998066291 1.5343 0.9729 3068886 BSPBio_000531 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K14 compound treatment 169761.0 12500.0 0.3 130967.0 2710.0 0.08 139544.0 -6804.98881695099 -0.171148960893806 0.1195 0.3374 3616712 BSPBio_000532 CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K15 compound treatment 191276.0 34000.0 0.77 154333.0 26100.0 0.69 169677.0 23328.011183049 0.532950409872838 1.1499 0.9893 975 BSPBio_000533 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K16 compound treatment 147154.0 -10100.0 -0.26 125863.0 -2390.0 -0.07 133024.0 -13324.988816951 -0.342646487295514 -0.3885 -0.8913 1035 BSPBio_000534 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K17 compound treatment 169048.0 11800.0 0.28 123193.0 -5060.0 -0.15 143523.0 -2825.98881695099 -0.0701375711237206 0.0369 0.1122 1000105 BSPBio_000535 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K18 compound treatment 173079.0 15800.0 0.38 132064.0 3810.0 0.11 151752.0 5403.01118304901 0.130541084618115 0.3556 0.8609 988 BSPBio_000536 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K19 compound treatment 178019.0 20800.0 0.49 131908.0 3650.0 0.1 150023.0 3674.01118304901 0.0892638425213876 0.3931 0.7767 341 BSPBio_000537 N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K20 compound treatment 162778.0 5520.0 0.14 123329.0 -4930.0 -0.15 145322.0 -1026.98881695099 -0.0253376191604363 -0.0206 -0.1029 449 BSPBio_000538 CC1=CC(=O)c2ccccc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K21 compound treatment 182829.0 25600.0 0.59 137488.0 9230.0 0.26 173086.0 26737.011183049 0.604590972538883 0.8402 0.9497 2777 BSPBio_000539 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K22 compound treatment 156461.0 -800.0 -0.02 139983.0 11700.0 0.33 165218.0 18869.011183049 0.436986335854482 0.429 0.7863 3069122 BSPBio_000540 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K23 mock treatment 149972.0 -7290.0 -0.19 132973.0 4720.0 0.13 149806.0 3457.01118304901 0.0840506585947108 0.0188 0.077 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 K24 mock treatment 177591.0 20300.0 0.48 146306.0 18000.0 0.49 165384.0 19035.011183049 0.440605877621161 0.8135 0.999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L01 mock treatment 150181.0 -7080.0 -0.18 124066.0 -4190.0 -0.12 136154.0 -10194.988816951 -0.259365962662113 -0.3253 -0.9588 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L02 mock treatment 155242.0 -2020.0 -0.05 133063.0 4810.0 0.14 149264.0 2915.01118304901 0.0709976468991339 0.0908 0.5593 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L03 compound treatment 164399.0 7140.0 0.17 130727.0 2470.0 0.07 158982.0 12633.011183049 0.298289936437651 0.3138 0.8898 907463 BSPBio_000541 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L04 compound treatment 160354.0 3090.0 0.08 140477.0 12200.0 0.34 126303.0 -20045.988816951 -0.527698391875704 -0.0647 -0.1024 1578 BSPBio_000542 CC1=NCCc2c1[nH]c3cc(O)ccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L05 compound treatment 177595.0 20300.0 0.48 143789.0 15500.0 0.43 139130.0 -7218.98881695099 -0.18181428766205 0.4168 0.6264 1024517 BSPBio_000543 COc1cc2CCNC(C)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L06 compound treatment 188456.0 31200.0 0.71 142217.0 14000.0 0.39 154014.0 7665.01118304901 0.183854876768975 0.7388 0.8912 1043296 BSPBio_000544 Cc1nccc2c3ccc(O)cc3[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L07 compound treatment 178966.0 21700.0 0.51 130524.0 2270.0 0.07 144272.0 -2076.98881695099 -0.051420722901351 0.3012 0.5853 1193 BSPBio_000545 CCOc1ccc(NC(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L08 compound treatment 152179.0 -5080.0 -0.13 119389.0 -8870.0 -0.27 125284.0 -21064.988816951 -0.556526328619952 -0.5494 -0.8717 297849 BSPBio_000546 COc1ccc2c(c1)[nH]c3c(C)nccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L09 compound treatment 189047.0 31800.0 0.72 133757.0 5500.0 0.16 143615.0 -2733.98881695099 -0.0678335683052471 0.4685 0.6308 3474094 BSPBio_000547 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L10 compound treatment 192170.0 34900.0 0.79 150547.0 22300.0 0.6 163890.0 17541.011183049 0.407896771115981 1.0348 0.968 2057 BSPBio_000548 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L11 compound treatment 171008.0 13700.0 0.33 143023.0 14800.0 0.41 149603.0 3254.01118304901 0.0791671713418289 0.4702 0.8893 3058468 BSPBio_000549 COc1ccc(OC)c(c1)C(O)C(C)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L12 compound treatment 166311.0 9050.0 0.22 132704.0 4450.0 0.13 153103.0 6754.01118304901 0.162476065900703 0.2939 0.9756 3069524 BSPBio_000550 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L13 compound treatment 153301.0 -3960.0 -0.1 135285.0 7030.0 0.2 129234.0 -17114.988816951 -0.445927222341082 -0.2004 -0.4022 1001857 BSPBio_000551 CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L14 compound treatment 143467.0 -13800.0 -0.36 133434.0 5180.0 0.15 149278.0 2929.01118304901 0.0713353871639952 -0.0811 -0.2055 3616759 BSPBio_000552 CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L15 compound treatment 151322.0 -5940.0 -0.15 132061.0 3800.0 0.11 135120.0 -11228.988816951 -0.286680454550991 -0.1898 -0.5553 904 BSPBio_000553 NC(=O)CN1CCCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L16 compound treatment 158871.0 1610.0 0.04 137209.0 8950.0 0.25 129036.0 -17312.988816951 -0.45139824690714 -0.0924 -0.1783 1494 BSPBio_000554 C1CN(CCN1)c2ccc3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L17 compound treatment 170144.0 12900.0 0.31 137688.0 9430.0 0.26 140743.0 -5605.98881695099 -0.140427662457584 0.2501 0.5811 948 BSPBio_000555 O=C1C(C(=O)c2ccccc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L18 compound treatment 167520.0 10300.0 0.25 127658.0 -600.0 -0.02 144723.0 -1625.98881695099 -0.0401952661471101 0.11 0.4365 3616761 BSPBio_000556 C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L19 compound treatment 183517.0 26300.0 0.61 134540.0 6280.0 0.18 144106.0 -2242.98881695099 -0.0555609176242598 0.4209 0.6634 3189446 BSPBio_000557 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L20 compound treatment 169967.0 12700.0 0.31 117565.0 -10700.0 -0.32 124763.0 -21585.988816951 -0.571346521764191 -0.3404 -0.4702 3043 BSPBio_000558 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L21 compound treatment 191278.0 34000.0 0.77 125511.0 -2750.0 -0.08 143989.0 -2359.98881695099 -0.0584817388719783 0.3637 0.469 3068774 BSPBio_000559 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L22 compound treatment 184859.0 27600.0 0.64 143349.0 15100.0 0.41 161643.0 15294.011183049 0.358130757728739 0.8128 0.9691 1035065 BSPBio_000560 Cc1nccc2c3ccccc3[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L23 mock treatment 172323.0 15100.0 0.36 142780.0 14500.0 0.4 150370.0 4021.01118304901 0.0975849348470158 0.4946 0.9054 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 L24 mock treatment 174648.0 17400.0 0.41 145225.0 17000.0 0.46 153938.0 7589.01118304901 0.182076105573439 0.6103 0.9448 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M01 mock treatment 133767.0 -23500.0 -0.63 113265.0 -15000.0 -0.46 133500.0 -12848.988816951 -0.329865757458172 -0.8212 -0.9677 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M02 mock treatment 129009.0 -28300.0 -0.77 113465.0 -14800.0 -0.45 127962.0 -18386.988816951 -0.48120720503975 -0.9857 -0.9696 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M03 compound treatment 132990.0 -24300.0 -0.65 116707.0 -11600.0 -0.35 126400.0 -19948.988816951 -0.524965068220813 -0.883 -0.9715 907366 BSPBio_000561 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M04 compound treatment 158309.0 1050.0 0.03 136399.0 8140.0 0.23 147547.0 1198.01118304901 0.0293421943347619 0.1644 0.7066 BSPBio_000562 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M05 compound treatment 186234.0 29000.0 0.66 118281.0 -9980.0 -0.3 130568.0 -15780.988816951 -0.40926365954221 -0.0265 -0.0317 3480396 BSPBio_000563 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M06 compound treatment 169363.0 12100.0 0.29 130483.0 2230.0 0.06 138694.0 -7654.98881695099 -0.193078589499089 0.0936 0.2635 3616717 BSPBio_000564 Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M07 compound treatment 162944.0 5680.0 0.14 127332.0 -926.0 -0.03 141681.0 -4667.98881695099 -0.116565300820242 -0.0024 -0.0131 86 BSPBio_000565 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M08 compound treatment 155806.0 -1450.0 -0.04 136306.0 8050.0 0.23 146413.0 64.0111830490059 0.00157361774359635 0.1108 0.4824 3616719 BSPBio_000566 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M09 compound treatment 166893.0 9630.0 0.23 132792.0 4530.0 0.13 150464.0 4115.01118304901 0.0998358517314308 0.2671 0.9374 1210 BSPBio_000567 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M10 compound treatment 172806.0 15500.0 0.37 144183.0 15900.0 0.44 160348.0 13999.011183049 0.329132750401723 0.6557 0.9933 3616721 BSPBio_000568 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M11 compound treatment 677175.0 520000.0 5.12 399005.0 271000.0 3.96 719888.0 573539.011183049 5.02289773816943 8.1423 0.9937 1135 BSPBio_000569 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M12 compound treatment 165668.0 8410.0 0.2 136979.0 8720.0 0.25 152758.0 6409.01118304901 0.154347233866938 0.3487 0.9834 2181 BSPBio_000570 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M13 compound treatment 153270.0 -3990.0 -0.1 119143.0 -9110.0 -0.27 129487.0 -16861.988816951 -0.438947498367223 -0.4697 -0.8912 907273 BSPBio_000571 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M14 compound treatment 126733.0 -30500.0 -0.84 121262.0 -7000.0 -0.21 126138.0 -20210.988816951 -0.532352177950925 -0.9127 -0.8982 1733214 BSPBio_000572 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M15 compound treatment 134641.0 -22600.0 -0.61 121694.0 -6560.0 -0.2 129045.0 -17303.988816951 -0.451149399281335 -0.7232 -0.9266 990 BSPBio_000573 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M16 compound treatment 151579.0 -5680.0 -0.14 134152.0 5890.0 0.17 136639.0 -9709.98881695099 -0.24662026347411 -0.129 -0.3896 895 BSPBio_000574 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M17 compound treatment 151394.0 -5870.0 -0.15 122858.0 -5400.0 -0.16 502411.0 356062.011183049 4.10294750197955 2.1905 0.5331 1351 BSPBio_000575 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M18 compound treatment 149868.0 -7390.0 -0.19 132188.0 3930.0 0.11 143716.0 -2632.98881695099 -0.0653057908110641 -0.0817 -0.3567 822 BSPBio_000576 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M19 compound treatment 166261.0 9000.0 0.22 133931.0 5670.0 0.16 145406.0 -942.988816950994 -0.0232587601998914 0.2058 0.7552 3060108 BSPBio_000577 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M20 compound treatment 162949.0 5690.0 0.14 135446.0 7190.0 0.2 147485.0 1136.01118304901 0.0278292993680908 0.2139 0.8625 1067495 BSPBio_000578 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M21 compound treatment 169805.0 12500.0 0.3 130002.0 1740.0 0.05 149107.0 2758.01118304901 0.0672080283247809 0.2418 0.773 3616670 BSPBio_000579 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M22 compound treatment 172493.0 15200.0 0.36 139392.0 11100.0 0.31 160702.0 14353.011183049 0.337082853219999 0.5834 0.998 3069161 BSPBio_000580 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M23 mock treatment 512053.0 355000.0 4.31 225550.0 97300.0 2.08 512984.0 366635.011183049 4.16045091270343 6.0899 0.9604 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 M24 mock treatment 172224.0 15000.0 0.36 146335.0 18100.0 0.49 160816.0 14467.011183049 0.339639324596131 0.686 0.9856 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N01 mock treatment 160683.0 3420.0 0.08 119483.0 -8770.0 -0.26 142140.0 -4208.98881695099 -0.104942876943502 -0.1639 -0.5539 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N02 mock treatment 164471.0 7210.0 0.18 124208.0 -4050.0 -0.12 133727.0 -12621.988816951 -0.323785488614747 -0.1542 -0.3982 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N03 compound treatment 165996.0 8740.0 0.21 129214.0 956.0 0.03 149895.0 3546.01118304901 0.086189670753074 0.1883 0.8159 1309 BSPBio_000581 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N04 compound treatment 206481.0 49200.0 1.07 143097.0 14800.0 0.41 184620.0 38271.011183049 0.836533601682638 1.3353 0.9425 1048750 BSPBio_000582 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N05 compound treatment 144635.0 -12600.0 -0.33 100556.0 -27700.0 -0.9 123084.0 -23264.988816951 -0.619483664774137 -1.065 -0.9353 722 BSPBio_000583 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N06 compound treatment 147198.0 -10100.0 -0.26 124825.0 -3430.0 -0.1 142239.0 -4109.98881695099 -0.102440738551782 -0.2669 -0.9011 3069526 BSPBio_000584 C[N+]1(C)CCC[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N07 compound treatment 148804.0 -8460.0 -0.22 147963.0 19700.0 0.53 146107.0 -241.988816950994 -0.00595490304065217 0.1791 0.3115 1213 BSPBio_000585 CNCCc1ccccn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N08 compound treatment 162343.0 5080.0 0.12 142619.0 14400.0 0.4 151190.0 4841.01118304901 0.117174647796768 0.3681 0.854 2709 BSPBio_000586 Cc1ncc(CO)c(CO)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N09 compound treatment 243183.0 85900.0 1.7 175090.0 46800.0 1.16 245420.0 99071.011183049 1.84363521869333 2.715 0.9827 3177389 BSPBio_000587 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N10 compound treatment 222806.0 65500.0 1.36 155706.0 27400.0 0.72 172471.0 26122.011183049 0.591774746935086 1.5465 0.9354 3560436 BSPBio_000588 O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N11 compound treatment 171956.0 14700.0 0.35 150629.0 22400.0 0.6 152216.0 5867.01118304901 0.14154036241516 0.6303 0.8893 1000096 BSPBio_000589 C1CN2CC(N=C2S1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N12 compound treatment 172710.0 15400.0 0.37 147663.0 19400.0 0.53 168351.0 22002.011183049 0.504684316839718 0.8071 0.989 1039072 BSPBio_000590 CN1C2CCCC1CC(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N13 compound treatment 149177.0 -8080.0 -0.21 113519.0 -14700.0 -0.45 186862.0 40513.011183049 0.87984278622378 0.1272 0.1258 3068775 BSPBio_000591 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N14 compound treatment 163831.0 6570.0 0.16 118946.0 -9310.0 -0.28 133372.0 -12976.988816951 -0.333298471874342 -0.2614 -0.5632 3189579 BSPBio_000592 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N15 compound treatment 172674.0 15400.0 0.37 125072.0 -3190.0 -0.09 149252.0 2903.01118304901 0.0707081308186281 0.1988 0.5157 3616743 BSPBio_000593 CCOC(=O)/N=c\1/c[n+]([n-]o1)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N16 compound treatment 187412.0 30200.0 0.69 132347.0 4090.0 0.12 172297.0 25948.011183049 0.588140128431892 0.8048 0.8812 1117 BSPBio_000594 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N17 compound treatment 162187.0 4930.0 0.12 113318.0 -14900.0 -0.46 134442.0 -11906.988816951 -0.304695890080389 -0.3712 -0.6578 1000114 BSPBio_000595 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N18 compound treatment 137710.0 -19600.0 -0.52 132979.0 4720.0 0.13 143603.0 -2745.98881695099 -0.0681340107509098 -0.2611 -0.4833 3189580 BSPBio_000596 C[C@@H]1NCCc2cc(O)c(O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N19 compound treatment 132948.0 -24300.0 -0.66 133182.0 4920.0 0.14 140820.0 -5528.98881695099 -0.138463165552517 -0.3772 -0.5513 1365793 BSPBio_000597 COc1ccc(CN2CCNCC2)c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N20 compound treatment 161452.0 4190.0 0.1 125627.0 -2630.0 -0.08 148115.0 1766.01118304901 0.0431738061324652 0.04 0.2944 1014994 BSPBio_000598 CN(C)Cc1c[nH]c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N21 compound treatment 197114.0 39900.0 0.89 135400.0 7140.0 0.2 140991.0 -5357.98881695099 -0.134104072102697 0.5511 0.5995 3103826 BSPBio_000599 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N22 compound treatment 190994.0 33700.0 0.76 144432.0 16200.0 0.44 164347.0 17998.011183049 0.417934079513883 0.9375 0.9603 3189581 BSPBio_000600 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N23 mock treatment 172876.0 15600.0 0.37 138133.0 9880.0 0.28 158298.0 11949.011183049 0.282746524813297 0.5375 0.9903 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 N24 mock treatment 161602.0 4340.0 0.11 145222.0 17000.0 0.46 162536.0 16187.011183049 0.37799159061667 0.5473 0.9013 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O01 mock treatment 156716.0 -545.0 -0.01 138771.0 10500.0 0.29 158572.0 12223.011183049 0.288980991065319 0.3285 0.797 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O02 mock treatment 161058.0 3800.0 0.09 122671.0 -5590.0 -0.17 144313.0 -2035.98881695099 -0.0503988442209365 -0.0707 -0.359 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O03 compound treatment 182105.0 24800.0 0.58 142475.0 14200.0 0.39 162469.0 16120.011183049 0.376505283158886 0.7762 0.9801 743 BSPBio_000601 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O04 compound treatment 151479.0 -5780.0 -0.15 128624.0 366.0 0.01 136553.0 -9795.98881695099 -0.248877256766584 -0.2223 -0.7689 1000325 BSPBio_000602 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O05 compound treatment 176737.0 19500.0 0.46 132559.0 4300.0 0.12 137072.0 -9276.98881695099 -0.235276597537964 0.1999 0.3772 3616672 BSPBio_000603 O[C@H]([C@@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O06 compound treatment 174709.0 17400.0 0.41 131077.0 2820.0 0.08 156908.0 10559.011183049 0.250953043135836 0.4302 0.8776 3616726 BSPBio_000604 CC(C)(CO)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O07 compound treatment 175878.0 18600.0 0.44 137394.0 9140.0 0.26 161184.0 14835.011183049 0.347879422192841 0.6026 0.9777 907335 BSPBio_000605 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O08 compound treatment 185382.0 28100.0 0.65 133976.0 5720.0 0.16 154297.0 7948.01118304901 0.19047088136225 0.5768 0.8324 3189436 BSPBio_000606 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O09 compound treatment 181542.0 24300.0 0.56 130067.0 1810.0 0.05 155254.0 8905.01118304901 0.212755607327208 0.4786 0.791 698 BSPBio_000607 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O10 compound treatment 182613.0 25400.0 0.59 140651.0 12400.0 0.34 166767.0 20418.011183049 0.470618915112757 0.8092 0.9781 1534 BSPBio_000608 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O11 compound treatment 393119.0 236000.0 3.45 306252.0 178000.0 3.13 459102.0 312753.011183049 3.84815845618096 6.0184 0.9964 3616675 BSPBio_000609 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O12 compound treatment 170862.0 13600.0 0.33 143274.0 15000.0 0.41 155287.0 8938.01118304901 0.213521630271959 0.5496 0.9685 1537011 BSPBio_000610 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O13 compound treatment 151137.0 -6120.0 -0.16 141303.0 13000.0 0.36 149404.0 3055.01118304901 0.0743736693098853 0.1615 0.4037 3616678 BSPBio_000611 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O14 compound treatment 150918.0 -6340.0 -0.16 146548.0 18300.0 0.5 142230.0 -4118.98881695099 -0.102668137495929 0.1345 0.2526 2551 BSPBio_000612 COc1cc(NC(C)CCCN)c2ncccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O15 compound treatment 156041.0 -1220.0 -0.03 134397.0 6140.0 0.17 164721.0 18372.011183049 0.426127446649842 0.329 0.713 3068926 BSPBio_000613 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O16 compound treatment 164760.0 7500.0 0.18 133911.0 5650.0 0.16 142324.0 -4024.98881695099 -0.100293753992119 0.1405 0.5334 1072 BSPBio_000614 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O17 compound treatment 171824.0 14600.0 0.35 135072.0 6810.0 0.19 146362.0 13.0111830490059 3.19913680285694E-4 0.3124 0.7854 3616680 BSPBio_000615 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1c(O)cc2ccccc2c1Cc3c(C(=O)O)c(O)cc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O18 compound treatment 159410.0 2150.0 0.05 128074.0 -184.0 -0.01 149284.0 2935.01118304901 0.0714801235986124 0.0689 0.772 3480329 BSPBio_000616 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O19 compound treatment 181434.0 24200.0 0.56 141654.0 13400.0 0.37 162419.0 16070.011183049 0.375395696646863 0.7548 0.9798 1041 BSPBio_000617 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O20 compound treatment 175579.0 18300.0 0.43 128770.0 512.0 0.01 135156.0 -11192.988816951 -0.285726219754414 0.0935 0.1802 1362 BSPBio_000618 COc1c2occc2cc3ccc(=O)oc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O21 compound treatment 180726.0 23500.0 0.55 136324.0 8070.0 0.23 154711.0 8362.01118304901 0.200127951104409 0.5622 0.9 3075213 BSPBio_000619 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O22 compound treatment 200024.0 42800.0 0.94 143628.0 15400.0 0.42 153752.0 7403.01118304901 0.177719155856833 0.8912 0.8495 3616730 BSPBio_000620 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O23 mock treatment 243218.0 86000.0 1.7 165803.0 37500.0 0.96 234064.0 87715.011183049 1.67870393043473 2.5037 0.9725 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 O24 mock treatment 175720.0 18500.0 0.44 141355.0 13100.0 0.36 156829.0 10480.011183049 0.249137694813854 0.6048 0.9766 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P01 mock treatment 152953.0 -4310.0 -0.11 130157.0 1900.0 0.05 139594.0 -6754.98881695099 -0.169862888506618 -0.1293 -0.6186 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P02 mock treatment 153624.0 -3640.0 -0.09 135667.0 7410.0 0.21 145392.0 -956.988816950994 -0.023605156863873 0.0542 0.2361 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P03 compound treatment 173712.0 16500.0 0.39 128913.0 655.0 0.02 143615.0 -2733.98881695099 -0.0678335683052471 0.1974 0.4971 922 BSPBio_000621 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P04 compound treatment 166190.0 8930.0 0.22 138352.0 10100.0 0.28 144656.0 -1692.98881695099 -0.0418607924482229 0.264 0.7366 3382 BSPBio_000622 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P05 compound treatment 179664.0 22400.0 0.52 132835.0 4580.0 0.13 144475.0 -1873.98881695099 -0.0463638844005961 0.3507 0.648 2284 BSPBio_000623 C[C@H](Cc1ccccc1)N(C)CC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P06 compound treatment 172043.0 14800.0 0.35 120597.0 -7660.0 -0.23 131891.0 -14457.988816951 -0.373237383197584 -0.144 -0.256 3487152 BSPBio_000624 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P07 compound treatment 183084.0 25800.0 0.6 135566.0 7310.0 0.21 150058.0 3709.01118304901 0.0901039930251856 0.516 0.8085 1020 BSPBio_000625 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P08 compound treatment 166533.0 9270.0 0.22 124285.0 -3970.0 -0.12 130898.0 -15450.988816951 -0.400246476637633 -0.1688 -0.3563 2041 BSPBio_000626 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P09 compound treatment 188297.0 31000.0 0.71 138594.0 10300.0 0.29 143406.0 -2942.98881695099 -0.0730696921630329 0.533 0.6944 196 BSPBio_000627 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P10 compound treatment 190431.0 33200.0 0.75 144552.0 16300.0 0.45 160216.0 13867.011183049 0.32616381000734 0.8796 0.9431 3211 BSPBio_000628 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P11 compound treatment 170432.0 13200.0 0.32 146414.0 18200.0 0.49 157513.0 11164.011183049 0.264825433151829 0.6202 0.9645 1931603 BSPBio_000629 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P12 compound treatment 181742.0 24500.0 0.57 156362.0 28100.0 0.74 164161.0 17812.011183049 0.413852280593557 0.9934 0.9743 3189582 BSPBio_000630 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P13 compound treatment 154833.0 -2430.0 -0.06 155078.0 26800.0 0.71 139653.0 -6695.98881695099 -0.168345879390574 0.2762 0.3783 804 BSPBio_000631 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P14 compound treatment 159702.0 2440.0 0.06 127657.0 -601.0 -0.02 139247.0 -7101.98881695099 -0.178797158492927 -0.0784 -0.4137 824 BSPBio_000632 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P15 compound treatment 146805.0 -10500.0 -0.27 128472.0 214.0 0.01 133720.0 -12628.988816951 -0.323972843972525 -0.339 -0.8045 1001314 BSPBio_000633 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P16 compound treatment 168746.0 11500.0 0.28 136072.0 7810.0 0.22 133518.0 -12830.988816951 -0.329383274662617 0.0969 0.2004 3069528 BSPBio_000634 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P17 compound treatment 176907.0 19600.0 0.46 130163.0 1910.0 0.05 148146.0 1797.01118304901 0.0439272269999169 0.324 0.6928 3474312 BSPBio_000635 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P18 compound treatment 172252.0 15000.0 0.36 125518.0 -2740.0 -0.08 178583.0 32234.011183049 0.717089368653344 0.5741 0.7129 3187609 BSPBio_000636 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P19 compound treatment 194926.0 37700.0 0.84 137420.0 9160.0 0.26 148111.0 1762.01118304901 0.043076579449019 0.66 0.748 3060137 BSPBio_000637 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P20 compound treatment 171825.0 14600.0 0.35 117803.0 -10500.0 -0.32 133883.0 -12465.988816951 -0.319612480750658 -0.166 -0.2922 3616767 BSPBio_000638 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)[C@](C)(O)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P21 compound treatment 204120.0 46900.0 1.02 178714.0 50500.0 1.23 149888.0 3539.01118304901 0.0860214785058668 1.3525 0.8428 3616746 BSPBio_000639 CC(O)C(=O)C.CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P22 compound treatment 219290.0 62000.0 1.3 156217.0 28000.0 0.73 163245.0 16896.011183049 0.39368213688118 1.4035 0.9076 3616768 BSPBio_000640 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P23 mock treatment 180880.0 23600.0 0.55 152539.0 24300.0 0.65 161404.0 15055.011183049 0.352796565532957 0.8941 0.9731 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2454 P24 mock treatment 175427.0 18200.0 0.43 149610.0 21400.0 0.57 162331.0 15982.011183049 0.373441989651728 0.7949 0.9835 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A01 mock treatment 226179.0 68900.0 1.42 116689.0 -11600.0 -0.35 133176.0 -13172.988816951 -0.338560686987213 0.423 0.2813 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A02 mock treatment 127387.0 -29900.0 -0.82 118799.0 -9460.0 -0.28 128135.0 -18213.988816951 -0.476390363092446 -0.9129 -0.9219 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A03 compound treatment 154048.0 -3210.0 -0.08 133134.0 4880.0 0.14 139756.0 -6592.98881695099 -0.165698983759181 -0.0621 -0.2691 1073908 BSPBio_000961 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A04 compound treatment 146314.0 -10900.0 -0.28 118158.0 -10100.0 -0.3 145203.0 -1145.98881695099 -0.0282846384264014 -0.3553 -0.8532 3616869 BSPBio_000962 CCOC(=O)c1cncn1[C@@H](C)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A05 compound treatment 139211.0 -18000.0 -0.48 119821.0 -8440.0 -0.25 136846.0 -9502.98881695099 -0.241193144052971 -0.5604 -0.9483 1322 BSPBio_000963 COc1cc2ccc(=O)oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A06 compound treatment 152951.0 -4310.0 -0.11 129654.0 1400.0 0.04 147809.0 1460.01118304901 0.035728637672365 -0.019 -0.1562 3188157 BSPBio_000964 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A07 compound treatment 136112.0 -21100.0 -0.56 119279.0 -8980.0 -0.27 134879.0 -11469.988816951 -0.293074586440593 -0.6505 -0.9422 1081653 BSPBio_000965 Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A08 compound treatment 143237.0 -14000.0 -0.37 139211.0 11000.0 0.31 135105.0 -11243.988816951 -0.287078121771948 -0.2004 -0.3604 3487585 BSPBio_000966 CC(C)(C)NCC(O)COc1ccccc1C2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A09 compound treatment 177300.0 20000.0 0.47 166736.0 38500.0 0.98 160479.0 14130.011183049 0.332076782877235 1.0277 0.9061 1203 BSPBio_000967 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A10 compound treatment 183163.0 25900.0 0.6 194346.0 66100.0 1.54 183067.0 36718.011183049 0.806205196047963 1.7007 0.9248 3188158 BSPBio_000968 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A11 compound treatment 168979.0 11700.0 0.28 161386.0 33100.0 0.86 158599.0 12250.011183049 0.289594755951818 0.8243 0.8708 2060138 BSPBio_000969 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A12 compound treatment 155418.0 -1840.0 -0.05 141434.0 13200.0 0.36 158371.0 12022.011183049 0.284408580787336 0.348 0.7489 3069813 BSPBio_000970 Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A13 compound treatment 117942.0 -39300.0 -1.12 92884.0 -35400.0 -1.18 121335.0 -25013.988816951 -0.670248536559376 -1.7148 -0.9745 3480627 BSPBio_000971 CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A14 compound treatment 131372.0 -25900.0 -0.7 121021.0 -7240.0 -0.22 129727.0 -16621.988816951 -0.432337824783743 -0.7792 -0.9148 3188159 BSPBio_000972 CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A15 compound treatment 139728.0 -17500.0 -0.46 119678.0 -8580.0 -0.26 136672.0 -9676.98881695099 -0.245754558469727 -0.5572 -0.9555 3616851 BSPBio_000973 CN1[C@H]2C[C@@H](O)[C@@H]1CC(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A16 compound treatment 150785.0 -6480.0 -0.16 156104.0 27800.0 0.73 141917.0 -4431.98881695099 -0.110585057754592 0.2638 0.3477 3168 BSPBio_000974 NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A17 compound treatment 146701.0 -10600.0 -0.27 118658.0 -9600.0 -0.29 139134.0 -7214.98881695099 -0.1817110986715 -0.4289 -0.9824 3855 BSPBio_000975 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A18 compound treatment 171259.0 14000.0 0.33 134140.0 5880.0 0.17 153766.0 7417.01118304901 0.178047278383144 0.3926 0.9473 3188160 BSPBio_000976 CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A19 compound treatment 140739.0 -16500.0 -0.43 126514.0 -1740.0 -0.05 141215.0 -5133.98881695099 -0.128401455893392 -0.3541 -0.7775 1040327 BSPBio_000977 CC(=O)Nc1cc2ccccc2oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A20 compound treatment 156014.0 -1250.0 -0.03 131640.0 3380.0 0.1 135967.0 -10381.988816951 -0.264291545819593 -0.1146 -0.4047 943 BSPBio_000978 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A21 compound treatment 202594.0 45300.0 0.99 190067.0 61800.0 1.46 196991.0 50642.011183049 1.06879687111851 2.0334 0.9852 1120 BSPBio_000979 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A22 compound treatment 158267.0 1010.0 0.03 159139.0 30900.0 0.8 150757.0 4408.01118304901 0.106843243646509 0.5402 0.6659 3069814 BSPBio_000980 CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A23 mock treatment 159083.0 1820.0 0.05 128386.0 128.0 0.0 146561.0 212.011183049006 0.00520944491033906 0.0313 0.6846 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 A24 mock treatment 161081.0 3820.0 0.09 140107.0 11800.0 0.33 167828.0 21479.011183049 0.493472986993 0.5294 0.8813 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B01 mock treatment 157648.0 387.0 0.01 128092.0 -166.0 0.0 147609.0 1260.01118304901 0.0308544768399462 0.0206 0.6305 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B02 mock treatment 165129.0 7870.0 0.19 109923.0 -18300.0 -0.57 145074.0 -1274.98881695099 -0.0314819170561519 -0.2375 -0.3934 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B03 compound treatment 157969.0 708.0 0.02 123446.0 -4810.0 -0.14 137525.0 -8823.98881695099 -0.223444630076753 -0.2009 -0.757 3001896 BSPBio_000981 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]24[C@@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]4OC(=O)C)[C@H](O)C1=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B04 compound treatment 174379.0 17100.0 0.41 141959.0 13700.0 0.38 129161.0 -17187.988816951 -0.447943434148043 0.1941 0.2722 440 BSPBio_000982 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B05 compound treatment 127643.0 -29600.0 -0.81 90865.0 -37400.0 -1.26 120386.0 -25962.988816951 -0.698062856988925 -1.6015 -0.9669 3650125 BSPBio_000983 CC(=S)OC1CC2CC1C3CCCC23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B06 compound treatment 106434.0 -50800.0 -1.5 83791.0 -44500.0 -1.55 106614.0 -39734.988816951 -1.12445628662008 -2.4121 -0.9908 442 BSPBio_000984 CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B07 compound treatment 175174.0 17900.0 0.42 145461.0 17200.0 0.47 157113.0 10764.011183049 0.255659536402771 0.6631 0.9724 159 BSPBio_000985 COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B08 compound treatment 173002.0 15700.0 0.37 128377.0 119.0 0.0 150193.0 3844.01118304901 0.0933427918709765 0.2722 0.7049 3103897 BSPBio_000986 C[C@@H](CC(O)[C@H]1OC2CC[C@@]3(CC[C@H](O3)/C=C/[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B09 compound treatment 138190.0 -19100.0 -0.51 108113.0 -20100.0 -0.63 125274.0 -21074.988816951 -0.556810268187737 -0.9783 -0.9957 2370 BSPBio_000987 OCc1ccc(o1)c2nn(Cc3ccccc3)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B10 compound treatment 191463.0 34200.0 0.77 175519.0 47300.0 1.17 186121.0 39772.011183049 0.865590216776149 1.6195 0.9842 3104621 BSPBio_000988 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B11 compound treatment 160303.0 3040.0 0.08 183906.0 55600.0 1.34 158029.0 11680.011183049 0.276615376470876 0.9759 0.7129 3650126 BSPBio_000989 Nc1ncnc2n(cnc12)[C@]3(CO)OC(=C)[C@@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B12 compound treatment 187336.0 30100.0 0.69 170798.0 42500.0 1.07 197884.0 51535.011183049 1.08494857821804 1.6387 0.9818 324 BSPBio_000990 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B13 compound treatment 157181.0 -79.6 0.0 120580.0 -7680.0 -0.23 142663.0 -3685.98881695099 -0.091743147618267 -0.1866 -0.7551 398 BSPBio_000991 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B14 compound treatment 152080.0 -5180.0 -0.13 136180.0 7920.0 0.22 145472.0 -876.988816950994 -0.0216261772357396 0.0406 0.1564 3180124 BSPBio_000992 CC1OC(O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B15 compound treatment 226385.0 69100.0 1.43 147178.0 18900.0 0.51 205830.0 59481.011183049 1.22524253635102 1.8267 0.9374 1000053 BSPBio_000993 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B16 compound treatment 118283.0 -39000.0 -1.1 92617.0 -35600.0 -1.19 115372.0 -30976.988816951 -0.848259628744126 -1.8172 -0.9904 444 BSPBio_000994 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc2ccccc2)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B17 compound treatment 148024.0 -9240.0 -0.24 134102.0 5840.0 0.17 141217.0 -5131.98881695099 -0.128350578148633 -0.1151 -0.3637 2081077 BSPBio_000995 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B18 compound treatment 147610.0 -9650.0 -0.25 149888.0 21600.0 0.58 220179.0 73830.011183049 1.46395759241417 1.0374 0.6507 453 BSPBio_000996 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B19 compound treatment 172721.0 15500.0 0.37 142311.0 14100.0 0.39 154917.0 8568.01118304901 0.204923686507037 0.5547 0.9688 409 BSPBio_000997 CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B20 compound treatment 179798.0 22500.0 0.53 138724.0 10500.0 0.29 167106.0 20757.011183049 0.47793708037571 0.7485 0.9739 1907767 BSPBio_000998 CN(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B21 compound treatment 186218.0 29000.0 0.66 144920.0 16700.0 0.46 174793.0 28444.011183049 0.639918451702808 1.0156 0.9876 3001899 BSPBio_000999 CCCC(=O)Nc1nc2n(cnc2c(=O)[nH]1)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B22 compound treatment 216963.0 59700.0 1.26 182113.0 53900.0 1.3 194926.0 48577.011183049 1.03113988063462 2.0754 0.9951 387 BSPBio_001000 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B23 mock treatment 154133.0 -3130.0 -0.08 131406.0 3150.0 0.09 150056.0 3707.01118304901 0.0900559895510873 0.0587 0.3913 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 B24 mock treatment 167129.0 9870.0 0.24 137680.0 9420.0 0.26 174977.0 28628.011183049 0.64370507965536 0.6621 0.9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C01 mock treatment 141721.0 -15500.0 -0.41 111007.0 -17300.0 -0.54 136887.0 -9461.98881695099 -0.240119113414915 -0.6827 -0.9561 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C02 mock treatment 163043.0 5780.0 0.14 130081.0 1820.0 0.05 144592.0 -1756.98881695099 -0.0434524309521121 0.0871 0.5537 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C03 compound treatment 173361.0 16100.0 0.38 160959.0 32700.0 0.85 144966.0 -1382.98881695099 -0.0341607997653854 0.6898 0.7423 3188026 BSPBio_001001 CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C04 compound treatment 158164.0 903.0 0.02 160984.0 32700.0 0.85 137650.0 -8698.98881695099 -0.220186133918535 0.3747 0.4281 1267101 BSPBio_001002 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C05 compound treatment 177545.0 20300.0 0.48 171434.0 43200.0 1.08 149960.0 3611.01118304901 0.0877510919342841 0.9492 0.802 864 BSPBio_001003 Oc1noc2CNCCc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C06 compound treatment 151428.0 -5830.0 -0.15 160147.0 31900.0 0.83 135993.0 -10355.988816951 -0.263606329368918 0.2399 0.2724 1487 BSPBio_001004 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C07 compound treatment 199125.0 41900.0 0.93 151761.0 23500.0 0.63 167146.0 20797.011183049 0.478799583621757 1.1734 0.9643 1134931 BSPBio_001005 Cc1ccc2n3CCNC4CCCc(c43)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C08 compound treatment 169469.0 12200.0 0.29 135608.0 7350.0 0.21 151367.0 5018.01118304901 0.121389580913012 0.3595 0.9471 3188161 BSPBio_001006 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](/N=C/N3CCCCCC3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C09 compound treatment 149843.0 -7420.0 -0.19 160654.0 32400.0 0.84 136411.0 -9937.98881695099 -0.252606812977127 0.2293 0.2558 1512 BSPBio_001007 CC(C)NCC(O)c1ccc2ccccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C10 compound treatment 124876.0 -32400.0 -0.9 127293.0 -965.0 -0.03 123709.0 -22639.988816951 -0.601497229788782 -0.8813 -0.8158 3188162 BSPBio_001008 CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2.OS(=O)(=O)c1ccc2ccccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C11 compound treatment 254018.0 96800.0 1.87 166143.0 37900.0 0.96 239801.0 93452.011183049 1.76317001968142 2.6526 0.967 3480607 BSPBio_001009 COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C12 compound treatment 149361.0 -7900.0 -0.2 123069.0 -5190.0 -0.15 156228.0 9879.01118304901 0.23529754597745 -0.0694 -0.2006 772 BSPBio_001010 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C13 compound treatment 162667.0 5410.0 0.13 163289.0 35000.0 0.9 173645.0 27296.011183049 0.616199422915918 0.9517 0.8665 907524 BSPBio_001011 CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C14 compound treatment 166192.0 8930.0 0.22 139290.0 11000.0 0.31 153442.0 7093.01118304901 0.170446062153727 0.4012 0.9711 1001642 BSPBio_001012 OC[C@H]1OC(C[C@@H]1O)n2cc(c(=O)[nH]c2=O)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C15 compound treatment 179269.0 22000.0 0.51 132153.0 3900.0 0.11 152905.0 6556.01118304901 0.15781301934311 0.4525 0.8234 2372 BSPBio_001013 COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C16 compound treatment 161697.0 4440.0 0.11 128204.0 -53.7 0.0 124478.0 -21870.988816951 -0.579476852006337 -0.2724 -0.462 1001977 BSPBio_001014 CC(C)NCC(O)COc1ccccc1OCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C17 compound treatment 175445.0 18200.0 0.43 125508.0 -2750.0 -0.08 154849.0 8500.01118304901 0.203341322974279 0.319 0.6614 733 BSPBio_001015 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C18 compound treatment 168882.0 11600.0 0.28 155754.0 27500.0 0.72 144796.0 -1552.98881695099 -0.0383814263219733 0.5574 0.7173 1434439 BSPBio_001016 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C19 compound treatment 198654.0 41400.0 0.92 150823.0 22600.0 0.6 170146.0 23797.011183049 0.542893862094575 1.1917 0.9728 2742 BSPBio_001017 OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C20 compound treatment 185587.0 28300.0 0.65 217024.0 88800.0 1.94 171714.0 25365.011183049 0.575934417833512 1.8278 0.8601 3069816 BSPBio_001018 CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C21 compound treatment 176402.0 19100.0 0.45 192972.0 64700.0 1.51 174593.0 28244.011183049 0.635797856348798 1.5021 0.8817 2245 BSPBio_001019 C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C22 compound treatment 144898.0 -12400.0 -0.32 132228.0 3970.0 0.11 136820.0 -9528.98881695099 -0.241874391780765 -0.2591 -0.621 1672 BSPBio_001020 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C23 mock treatment 188595.0 31300.0 0.71 154129.0 25900.0 0.68 174127.0 27778.011183049 0.626177844699992 1.1689 0.9986 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 C24 mock treatment 165447.0 8190.0 0.2 131930.0 3670.0 0.11 178241.0 31892.011183049 0.710196168218821 0.5858 0.7862 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D01 mock treatment 152369.0 -4890.0 -0.12 116865.0 -11400.0 -0.35 145440.0 -908.988816950994 -0.0224176440454728 -0.2839 -0.7722 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D02 mock treatment 138378.0 -18900.0 -0.5 131970.0 3710.0 0.11 129643.0 -16705.988816951 -0.434649948931774 -0.4782 -0.7128 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D03 compound treatment 197792.0 40500.0 0.9 159923.0 31700.0 0.82 181601.0 35252.011183049 0.777324990023398 1.4431 0.9981 1907768 BSPBio_001021 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D04 compound treatment 237006.0 79700.0 1.6 184465.0 56200.0 1.35 226422.0 80073.011183049 1.56238243761562 2.6065 0.9973 384 BSPBio_001022 O=c1[nH]c2ccccc2c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D05 compound treatment 175045.0 17800.0 0.42 139197.0 10900.0 0.31 128886.0 -17462.988816951 -0.455548019436637 0.1561 0.2258 2048 BSPBio_001023 NC1CCc2cc(O)c(O)cc2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D06 compound treatment 179513.0 22300.0 0.52 134970.0 6710.0 0.19 132971.0 -13377.988816951 -0.344072149029331 0.2112 0.3241 290 BSPBio_001024 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D07 compound treatment 150367.0 -6890.0 -0.18 110686.0 -17600.0 -0.55 126435.0 -19913.988816951 -0.52397927837682 -0.7192 -0.9257 2098 BSPBio_001025 CC(C)c1cccc(=O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D08 compound treatment 276165.0 119000.0 2.18 205112.0 76900.0 1.74 222522.0 76173.011183049 1.50126566734952 3.1297 0.988 455 BSPBio_001026 Cc1ccc(cc1)C(=O)Cn2c3CCCCc3sc2=N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D09 compound treatment 187440.0 30200.0 0.69 141364.0 13100.0 0.36 158881.0 12532.011183049 0.295998978747807 0.7784 0.934 411 BSPBio_001027 [I+]1c2ccccc2-c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D10 compound treatment 173342.0 16100.0 0.38 151138.0 22900.0 0.61 161043.0 14694.011183049 0.34472444080624 0.7731 0.9667 1907770 BSPBio_001028 Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D11 compound treatment 166783.0 9520.0 0.23 138682.0 10400.0 0.29 156696.0 10347.011183049 0.24607942857912 0.4435 0.995 1961 BSPBio_001029 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D12 compound treatment 211098.0 53800.0 1.15 196370.0 68100.0 1.58 196705.0 50356.011183049 1.06360710701313 2.1918 0.9846 347 BSPBio_001030 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D13 compound treatment 145396.0 -11900.0 -0.31 155962.0 27700.0 0.73 136693.0 -9655.98881695099 -0.245203756466477 0.1019 0.1231 1000279 BSPBio_001031 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D14 compound treatment 124858.0 -32400.0 -0.9 106520.0 -21700.0 -0.69 117476.0 -28872.988816951 -0.784559773291301 -1.3677 -0.9941 3650127 BSPBio_001032 C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D15 compound treatment 198241.0 41000.0 0.91 110661.0 -17600.0 -0.55 162058.0 15709.011183049 0.367374274571069 0.4212 0.3752 3000146 BSPBio_001033 OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D16 compound treatment 167279.0 10000.0 0.24 129377.0 1120.0 0.03 139138.0 -7210.98881695099 -0.181607912462571 0.0538 0.1767 275745 BSPBio_001034 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D17 compound treatment 165264.0 8000.0 0.19 124662.0 -3600.0 -0.11 118623.0 -27725.988816951 -0.750246628760492 -0.3817 -0.4879 3650128 BSPBio_001035 OC(=O)c1ccc(cc1)C2=C3C=CC4=N3[Mn+3]5(N6=C7C=CC6=C(c8ccc2n85)c9ccc(cc9)C(=O)O)n%10c(=C4c%11ccc(cc%11)C(=O)O)ccc%10=C7c%12ccc(cc%12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D18 compound treatment 183104.0 25800.0 0.6 183121.0 54900.0 1.32 154010.0 7661.01118304901 0.183761278733346 1.2149 0.8303 349 BSPBio_001036 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D19 compound treatment 164752.0 7490.0 0.18 122494.0 -5760.0 -0.17 125474.0 -20874.988816951 -0.55113531215429 -0.3114 -0.5145 279 BSPBio_001037 COc1cc2CCN(C)[C@@H]3Cc4ccc(OC(=O)c5ccc(cc5)[N+](=O)[O-])c(Oc6ccc(C[C@@H]7N(C)CCc8cc(OC)c(Oc(c1OC)c32)cc78)cc6)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D20 compound treatment 229922.0 72700.0 1.49 250843.0 123000.0 2.45 191177.0 44828.011183049 0.9616556900612 2.8277 0.9355 244 BSPBio_001038 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D21 compound treatment 235065.0 77800.0 1.57 175899.0 47600.0 1.17 183342.0 36993.011183049 0.811595460615639 2.0537 0.9675 3650129 BSPBio_001039 CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D22 compound treatment 168407.0 11100.0 0.27 189609.0 61400.0 1.45 147659.0 1310.01118304901 0.0320736136475362 1.0112 0.6853 3002368 BSPBio_001040 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D23 mock treatment 167171.0 9910.0 0.24 139972.0 11700.0 0.33 158177.0 11828.011183049 0.279989930482391 0.4883 0.9924 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 D24 mock treatment 162012.0 4750.0 0.12 146417.0 18200.0 0.49 157121.0 10772.011183049 0.255843081017491 0.5001 0.8804 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E01 mock treatment 106549.0 -50700.0 -1.5 81857.0 -46400.0 -1.63 114465.0 -31883.988816951 -0.876026929887718 -2.3136 -0.9709 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E02 mock treatment 130483.0 -26800.0 -0.73 110613.0 -17600.0 -0.55 119291.0 -27057.988816951 -0.730395302427869 -1.1584 -0.992 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E03 compound treatment 104830.0 -52400.0 -1.56 116547.0 -11700.0 -0.36 117589.0 -28759.988816951 -0.78116648546143 -1.5565 -0.8745 3188027 BSPBio_001041 CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E04 compound treatment 147954.0 -9310.0 -0.24 117704.0 -10600.0 -0.32 138022.0 -8326.98881695099 -0.210505160313545 -0.4436 -0.9843 3188163 BSPBio_001042 CN1C(=O)CC(C1=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E05 compound treatment 137934.0 -19300.0 -0.51 118750.0 -9510.0 -0.29 134679.0 -11669.988816951 -0.298388940215285 -0.6333 -0.9619 2098610 BSPBio_001043 C1CC1C(NC2=NCCO2)C3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E06 compound treatment 185359.0 28100.0 0.65 155232.0 27000.0 0.71 154352.0 8003.01118304901 0.191755292674978 0.8942 0.9128 2957 BSPBio_001044 CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E07 compound treatment 151718.0 -5540.0 -0.14 148042.0 19800.0 0.53 151678.0 5329.01118304901 0.128783853990267 0.3019 0.5318 3723 BSPBio_001045 CN(C)CCCSC(=N)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E08 compound treatment 147761.0 -9500.0 -0.24 137084.0 8830.0 0.25 136191.0 -10157.988816951 -0.258392125991543 -0.1469 -0.3389 3069817 BSPBio_001046 CN(C/C=C/c1ccccc1)Cc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E09 compound treatment 175773.0 18500.0 0.44 171700.0 43400.0 1.09 161816.0 15467.011183049 0.361986972764483 1.0881 0.8883 3069774 BSPBio_001047 CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E10 compound treatment 160419.0 3160.0 0.08 141671.0 13400.0 0.37 159206.0 12857.011183049 0.303365700923016 0.4342 0.8947 907413 BSPBio_001048 CCCNC(C)(C)COC(=O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E11 compound treatment 153009.0 -4250.0 -0.11 133491.0 5230.0 0.15 140643.0 -5705.98881695099 -0.142980470060165 -0.0586 -0.2516 3069775 BSPBio_001049 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E12 compound treatment 167535.0 10300.0 0.25 164952.0 36700.0 0.94 169465.0 23116.011183049 0.528446464197956 0.9896 0.8963 1666 BSPBio_001050 Cc1[nH]c(=O)c(C#N)cc1c2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E13 compound treatment 99250.0 -58000.0 -1.76 81102.0 -47200.0 -1.67 122682.0 -23666.988816951 -0.631095240732508 -2.3427 -0.9353 3616854 BSPBio_001051 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E14 compound treatment 135724.0 -21500.0 -0.58 116558.0 -11700.0 -0.36 118357.0 -27991.988816951 -0.758178510327385 -0.9748 -0.9597 4382 BSPBio_001052 CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E15 compound treatment 149186.0 -8070.0 -0.21 139467.0 11200.0 0.31 136889.0 -9459.98881695099 -0.240066729333047 -0.0775 -0.1743 2549 BSPBio_001053 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E16 compound treatment 140560.0 -16700.0 -0.44 148621.0 20400.0 0.55 138790.0 -7558.98881695099 -0.190595531127231 -0.0463 -0.0636 3616870 BSPBio_001054 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E17 compound treatment 142624.0 -14600.0 -0.38 145843.0 17600.0 0.48 137876.0 -8472.98881695099 -0.214301774823341 -0.0678 -0.1045 3552120 BSPBio_001055 C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E18 compound treatment 158682.0 1420.0 0.04 157236.0 29000.0 0.76 152078.0 5729.01118304901 0.138272451000927 0.5385 0.6972 3188276 BSPBio_001056 CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E19 compound treatment 159772.0 2510.0 0.06 167555.0 39300.0 1.0 144381.0 -1967.98881695099 -0.0487046313936072 0.5823 0.5833 3616856 BSPBio_001057 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](COC7O[C@H](CO)[C@@H](OC8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E20 compound treatment 148091.0 -9170.0 -0.24 138489.0 10200.0 0.29 141702.0 -4646.98881695099 -0.116032778761682 -0.0377 -0.0972 1778 BSPBio_001058 Nc1ccc(O)c(c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E21 compound treatment 171383.0 14100.0 0.34 138655.0 10400.0 0.29 155334.0 8985.01118304901 0.214612355556231 0.4866 0.9841 3559616 BSPBio_001059 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E22 compound treatment 165899.0 8640.0 0.21 137602.0 9340.0 0.26 159445.0 13096.011183049 0.308773514218191 0.4508 0.9882 3047 BSPBio_001060 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E23 mock treatment 167747.0 10500.0 0.25 130869.0 2610.0 0.08 157300.0 10951.011183049 0.259947470549242 0.3398 0.9164 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 E24 mock treatment 162339.0 5080.0 0.12 135959.0 7700.0 0.22 162078.0 15729.011183049 0.36781914447242 0.4098 0.9209 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F01 mock treatment 151296.0 -5960.0 -0.15 123969.0 -4290.0 -0.13 141993.0 -4355.98881695099 -0.108661219813324 -0.2233 -0.9908 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F02 mock treatment 162053.0 4790.0 0.12 117253.0 -11000.0 -0.33 142387.0 -3961.98881695099 -0.0987032434805048 -0.1813 -0.4942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F03 compound treatment 167770.0 10500.0 0.25 122826.0 -5430.0 -0.16 162420.0 16071.011183049 0.375417891744218 0.2705 0.5623 413 BSPBio_001061 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F04 compound treatment 194741.0 37500.0 0.84 135986.0 7730.0 0.22 214937.0 68588.011183049 1.37883151059018 1.4065 0.8635 3650131 BSPBio_001062 COc1ccc(CC(N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F05 compound treatment 149173.0 -8090.0 -0.21 135106.0 6850.0 0.19 142611.0 -3737.98881695099 -0.0930534931186495 -0.0612 -0.2053 3650132 BSPBio_001063 CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F06 compound treatment 153823.0 -3440.0 -0.09 158545.0 30300.0 0.79 154656.0 8307.01118304901 0.198846472843615 0.5208 0.6358 3650133 BSPBio_001064 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F07 compound treatment 166949.0 9690.0 0.23 172592.0 44300.0 1.1 166737.0 20388.011183049 0.469970560844417 1.0446 0.854 386 BSPBio_001065 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F08 compound treatment 188998.0 31700.0 0.72 138172.0 9910.0 0.28 177842.0 31493.011183049 0.702136587757331 0.9824 0.9404 1000035 BSPBio_001066 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F09 compound treatment 209778.0 52500.0 1.13 202792.0 74500.0 1.7 197065.0 50716.011183049 1.07013834071587 2.2489 0.9773 2080384 BSPBio_001067 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F10 compound treatment 168151.0 10900.0 0.26 171284.0 43000.0 1.08 161468.0 15119.011183049 0.354225745058387 0.9778 0.8405 353 BSPBio_001068 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F11 compound treatment 115964.0 -41300.0 -1.18 70071.0 -58200.0 -2.17 116894.0 -29454.988816951 -0.802081417507928 -2.3945 -0.9234 415 BSPBio_001069 FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F12 compound treatment 183982.0 26700.0 0.62 128450.0 192.0 0.01 170214.0 23865.011183049 0.544333222337985 0.6734 0.8188 3104890 BSPBio_001070 CO[C@@H]1CC(CC(C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F13 compound treatment 171408.0 14100.0 0.34 109145.0 -19100.0 -0.6 146912.0 563.011183049006 0.0138181664600984 -0.1417 -0.2064 3002452 BSPBio_001071 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F14 compound treatment 168574.0 11300.0 0.27 109237.0 -19000.0 -0.59 153624.0 7275.01118304901 0.174717817820605 -0.0849 -0.1254 1907774 BSPBio_001072 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F15 compound treatment 181751.0 24500.0 0.57 131427.0 3170.0 0.09 155326.0 8977.01118304901 0.21442672317593 0.5045 0.8212 3104393 BSPBio_001073 CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F16 compound treatment 207986.0 50700.0 1.1 116095.0 -12200.0 -0.37 139164.0 -7184.98881695099 -0.180937269898462 0.315 0.269 285 BSPBio_001074 O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F17 compound treatment 137134.0 -20100.0 -0.53 150096.0 21800.0 0.59 141504.0 -4844.98881695099 -0.121056668756609 -0.0404 -0.0503 3103903 BSPBio_001075 Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F18 compound treatment 138274.0 -19000.0 -0.5 113271.0 -15000.0 -0.46 139989.0 -6359.98881695099 -0.159718103827286 -0.6486 -0.9259 151 BSPBio_001076 CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F19 compound treatment 170238.0 13000.0 0.31 168293.0 40000.0 1.01 160657.0 14308.011183049 0.336073219891155 0.9577 0.8626 576 BSPBio_001077 Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(=N)N)c4ccccc34)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F20 compound treatment 174207.0 16900.0 0.4 127737.0 -521.0 -0.02 158866.0 12517.011183049 0.295658613767931 0.394 0.7893 291 BSPBio_001078 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F21 compound treatment 207034.0 49800.0 1.08 162016.0 33800.0 0.87 182791.0 36442.011183049 0.800786710168932 1.5876 0.9918 162 BSPBio_001079 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F22 compound treatment 127416.0 -29800.0 -0.82 119180.0 -9080.0 -0.27 119869.0 -26479.988816951 -0.713296408463071 -1.0424 -0.9306 320 BSPBio_001080 CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F23 mock treatment 141707.0 -15600.0 -0.41 102140.0 -26100.0 -0.84 151253.0 4904.01118304901 0.118675429197254 -0.652 -0.6924 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 F24 mock treatment 161396.0 4140.0 0.1 132468.0 4210.0 0.12 158957.0 12608.011183049 0.297723002779526 0.3002 0.891 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G01 mock treatment 140274.0 -17000.0 -0.45 119622.0 -8640.0 -0.26 143203.0 -3145.98881695099 -0.0781624492232162 -0.4527 -0.8665 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G02 mock treatment 161288.0 4030.0 0.1 131756.0 3500.0 0.1 152447.0 6098.01118304901 0.147004086678363 0.2 0.9819 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G03 compound treatment 191477.0 34200.0 0.77 148446.0 20200.0 0.54 163686.0 17337.011183049 0.403407092421079 0.9938 0.9665 1327636 BSPBio_001081 COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G04 compound treatment 149850.0 -7410.0 -0.19 123264.0 -4990.0 -0.15 121231.0 -25117.988816951 -0.673287365999609 -0.5832 -0.8159 3069853 BSPBio_001082 OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G05 compound treatment 181241.0 24000.0 0.56 155371.0 27100.0 0.71 151375.0 5026.01118304901 0.121579972872397 0.8047 0.8799 3069778 BSPBio_001083 CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(CC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G06 compound treatment 183140.0 25900.0 0.6 133134.0 4880.0 0.14 159191.0 12842.011183049 0.303026028450952 0.6007 0.8769 1503 BSPBio_001084 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G07 compound treatment 172697.0 15400.0 0.37 136063.0 7810.0 0.22 150352.0 4003.01118304901 0.0971537521820605 0.3955 0.9 1380 BSPBio_001085 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G08 compound treatment 158661.0 1400.0 0.03 123434.0 -4820.0 -0.14 138550.0 -7798.98881695099 -0.196806195690722 -0.1759 -0.7163 834 BSPBio_001086 CC(C[N+](C)(C)C)OC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G09 compound treatment 179339.0 22100.0 0.52 152645.0 24400.0 0.65 170904.0 24555.011183049 0.558905189184411 0.9952 0.9954 1057366 BSPBio_001087 NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G10 compound treatment 154620.0 -2640.0 -0.07 143570.0 15300.0 0.42 143292.0 -3056.98881695099 -0.0759288197433167 0.1605 0.3713 3188277 BSPBio_001088 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G11 compound treatment 148472.0 -8790.0 -0.23 132576.0 4320.0 0.12 136453.0 -9895.98881695099 -0.251503329275143 -0.204 -0.5677 3177109 BSPBio_001089 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G12 compound treatment 154446.0 -2810.0 -0.07 149511.0 21300.0 0.57 163473.0 17124.011183049 0.398713309145899 0.5193 0.7414 3002368 BSPBio_001090 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G13 compound treatment 156524.0 -737.0 -0.02 140133.0 11900.0 0.33 144627.0 -1721.98881695099 -0.0425819203249315 0.1553 0.4661 3069779 BSPBio_001091 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G14 compound treatment 208445.0 51200.0 1.11 121539.0 -6720.0 -0.2 204634.0 58285.011183049 1.20451133696755 1.2179 0.7396 3903 BSPBio_001092 CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G15 compound treatment 190588.0 33300.0 0.75 149169.0 20900.0 0.56 162451.0 16102.011183049 0.376105871591377 0.978 0.9645 1000221 BSPBio_001093 CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)SCF 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G16 compound treatment 154938.0 -2320.0 -0.06 119328.0 -8930.0 -0.27 137233.0 -9115.98881695099 -0.231067249436108 -0.3219 -0.8973 1029881 BSPBio_001094 CN1C2CCC1CC(O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G17 compound treatment 196850.0 39600.0 0.88 162524.0 34300.0 0.88 165584.0 19235.011183049 0.444961882367315 1.2751 0.963 3069780 BSPBio_001095 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G18 compound treatment 162311.0 5050.0 0.12 124505.0 -3750.0 -0.11 141768.0 -4580.98881695099 -0.114359623797903 -0.0582 -0.2885 954 BSPBio_001096 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G19 compound treatment 179585.0 22300.0 0.52 129981.0 1720.0 0.05 155963.0 9614.01118304901 0.229178246866933 0.462 0.8082 4480 BSPBio_001097 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G20 compound treatment 148143.0 -9120.0 -0.23 114407.0 -13900.0 -0.42 128571.0 -17777.988816951 -0.46427676618491 -0.6479 -0.9658 1295 BSPBio_001098 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G21 compound treatment 212526.0 55300.0 1.18 174084.0 45800.0 1.14 188402.0 42053.011183049 0.909271500957552 1.8627 0.9939 3188032 BSPBio_001099 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCNC(CCCCN)C(=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G22 compound treatment 162390.0 5130.0 0.13 148617.0 20400.0 0.55 159529.0 13180.011183049 0.310672247894899 0.5692 0.8846 3188278 BSPBio_001100 COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G23 mock treatment 152472.0 -4790.0 -0.12 139860.0 11600.0 0.32 154034.0 7685.01118304901 0.184322831123579 0.2228 0.5698 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 G24 mock treatment 164269.0 7010.0 0.17 146892.0 18600.0 0.51 169343.0 22994.011183049 0.525851953348949 0.6944 0.9266 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H01 mock treatment 153934.0 -3330.0 -0.08 137459.0 9200.0 0.26 146022.0 -326.988816950994 -0.00804884373474304 0.096 0.3536 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H02 mock treatment 140613.0 -16600.0 -0.44 114721.0 -13500.0 -0.41 125421.0 -20927.988816951 -0.552638389561027 -0.8106 -0.9917 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H03 compound treatment 191557.0 34300.0 0.77 192779.0 64500.0 1.51 154620.0 8271.01118304901 0.198007444136506 1.434 0.8388 152 BSPBio_001101 Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H04 compound treatment 168355.0 11100.0 0.27 139921.0 11700.0 0.32 144890.0 -1458.98881695099 -0.0360470832283722 0.321 0.7605 3650134 BSPBio_001102 CC(=O)OCOCC(=O)OCOP(=O)C(OCOC(=O)C)c1cc(ccc1Oc2ccc(Br)cc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H05 compound treatment 188672.0 31400.0 0.72 153815.0 25600.0 0.68 155102.0 8753.01118304901 0.209225185336637 0.9247 0.9183 1298 BSPBio_001103 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H06 compound treatment 216462.0 59200.0 1.25 193501.0 65200.0 1.52 183119.0 36770.011183049 0.807225102741036 2.0691 0.9707 1000025 BSPBio_001104 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H07 compound treatment 201723.0 44500.0 0.98 161873.0 33600.0 0.87 152763.0 6414.01118304901 0.154465171360033 1.154 0.8772 414 BSPBio_001105 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H08 compound treatment 227305.0 70000.0 1.44 184812.0 56600.0 1.36 176289.0 29940.011183049 0.670586009791352 2.0026 0.9582 457 BSPBio_001106 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H09 compound treatment 208182.0 50900.0 1.1 176604.0 48300.0 1.19 174244.0 27895.011183049 0.628595676780306 1.6848 0.9695 607 BSPBio_001107 Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H10 compound treatment 198692.0 41400.0 0.92 202450.0 74200.0 1.69 179011.0 32662.011183049 0.725696495051212 1.9241 0.9364 1000586 BSPBio_001108 O/N=C\1/C(=C\2/C(=O)Nc3ccccc23)/Nc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H11 compound treatment 184294.0 27000.0 0.62 147038.0 18800.0 0.51 182262.0 35913.011183049 0.790377061593425 1.1101 0.9842 426 BSPBio_001109 NCCNS(=O)(=O)c1cccc2cnccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H12 compound treatment 166236.0 8980.0 0.22 154482.0 26200.0 0.69 154808.0 8459.01118304901 0.202386920082822 0.643 0.8522 3104892 BSPBio_001110 O=C/1Nc2ccccc2\C1=C/3\Nc4ccccc4C3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H13 compound treatment 177214.0 20000.0 0.47 101705.0 -26600.0 -0.86 138916.0 -7432.98881695099 -0.187338957077275 -0.3316 -0.3335 610 BSPBio_001111 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H14 compound treatment 134248.0 -23000.0 -0.62 117279.0 -11000.0 -0.33 132551.0 -13797.988816951 -0.35538831209947 -0.7536 -0.9585 429 BSPBio_001112 NCCc1c[nH]c2ccc(O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H15 compound treatment 161455.0 4190.0 0.1 116068.0 -12200.0 -0.37 138473.0 -7875.98881695099 -0.198800917561425 -0.2692 -0.6214 609 BSPBio_001113 NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H16 compound treatment 143762.0 -13500.0 -0.35 104963.0 -23300.0 -0.74 123757.0 -22591.988816951 -0.600119199317238 -0.977 -0.9615 2269 BSPBio_001114 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H17 compound treatment 161996.0 4740.0 0.12 124182.0 -4080.0 -0.12 134366.0 -11982.988816951 -0.306720544225868 -0.1792 -0.513 611 BSPBio_001115 COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H18 compound treatment 180281.0 23000.0 0.54 124353.0 -3900.0 -0.12 138721.0 -7627.98881695099 -0.192380066706665 0.1323 0.2276 2301 BSPBio_001116 O=C1CCc2c(O1)ccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H19 compound treatment 170708.0 13400.0 0.32 122337.0 -5920.0 -0.18 139387.0 -6961.98881695099 -0.175190042074554 -0.0166 -0.0408 465 BSPBio_001117 NCCc1c[nH]cn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H20 compound treatment 196855.0 39600.0 0.88 138844.0 10600.0 0.3 150026.0 3677.01118304901 0.0893358628786396 0.7312 0.7828 650 BSPBio_001118 CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H21 compound treatment 214880.0 57600.0 1.22 166770.0 38500.0 0.98 173428.0 27079.011183049 0.611697698114275 1.624 0.9659 239 BSPBio_001119 CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(=O)C)OCOC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H22 compound treatment 156995.0 -266.0 -0.01 114920.0 -13300.0 -0.41 133156.0 -13192.988816951 -0.339098047605943 -0.4349 -0.8202 648 BSPBio_001120 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H23 mock treatment 179844.0 22600.0 0.53 166300.0 38000.0 0.97 162903.0 16554.011183049 0.386122082171946 1.0857 0.9301 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 H24 mock treatment 183874.0 26600.0 0.61 159653.0 31400.0 0.82 164739.0 18390.011183049 0.426521304971578 1.0718 0.9686 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I01 mock treatment 115661.0 -41600.0 -1.19 90620.0 -37600.0 -1.27 103447.0 -42901.988816951 -1.22896695648363 -2.1313 -0.9996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I02 mock treatment 127075.0 -30200.0 -0.83 104556.0 -23700.0 -0.76 113246.0 -33102.988816951 -0.91364240711865 -1.4425 -0.997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I03 compound treatment 149929.0 -7330.0 -0.19 143548.0 15300.0 0.42 149816.0 3467.01118304901 0.0842910585259272 0.1831 0.3917 3069781 BSPBio_001121 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I04 compound treatment 120129.0 -37100.0 -1.05 115347.0 -12900.0 -0.39 113657.0 -32691.988816951 -0.900921668335782 -1.351 -0.9414 3002368 BSPBio_001122 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I05 compound treatment 157494.0 233.0 0.01 137506.0 9250.0 0.26 143125.0 -3223.98881695099 -0.0801210972343042 0.1069 0.3936 3177333 BSPBio_001123 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I06 compound treatment 157838.0 577.0 0.01 134389.0 6130.0 0.17 136621.0 -9727.98881695099 -0.24709254813341 -0.0339 -0.1121 3616871 BSPBio_001124 CN1CC[C@]2(C)[C@@H]1N(C)c3ccc(O)cc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I07 compound treatment 160152.0 2890.0 0.07 157345.0 29100.0 0.76 157517.0 11168.011183049 0.264916975461535 0.634 0.7831 1053328 BSPBio_001125 CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I08 compound treatment 150579.0 -6680.0 -0.17 132536.0 4280.0 0.12 142733.0 -3615.98881695099 -0.0899799363676636 -0.0796 -0.3492 3616872 BSPBio_001126 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC(=O)C)[C@@H]4[C@](O)(C[C@@H]5OC)[C@H]6C[C@@H]32)C61 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I09 compound treatment 167761.0 10500.0 0.25 150245.0 22000.0 0.59 152882.0 6533.01118304901 0.15727096894277 0.5779 0.8741 3188033 BSPBio_001127 CCC1(CCCCN(C)C1)c2cccc(O)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I10 compound treatment 153595.0 -3670.0 -0.09 132413.0 4160.0 0.12 141083.0 -5265.98881695099 -0.131760892055945 -0.0609 -0.3044 2060476 BSPBio_001128 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I11 compound treatment 259819.0 103000.0 1.95 197188.0 68900.0 1.59 263553.0 117204.011183049 2.08910187902677 3.2538 0.9939 3616858 BSPBio_001129 CN[C@H]1[C@@H](O)C2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2OC1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I12 compound treatment 173950.0 16700.0 0.4 174259.0 46000.0 1.14 170321.0 23972.011183049 0.546596903417356 1.2026 0.9076 1336284 BSPBio_001130 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I13 compound treatment 115313.0 -41900.0 -1.2 88332.0 -39900.0 -1.36 118627.0 -27721.988816951 -0.75012747006689 -1.914 -0.9735 3069782 BSPBio_001131 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC5SC5C[C@@]43C)[C@@H]2CC[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I14 compound treatment 176171.0 18900.0 0.45 136752.0 8490.0 0.24 170327.0 23978.011183049 0.546723795575198 0.7111 0.9546 3176921 BSPBio_001132 N[C@H]1CONC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I15 compound treatment 196671.0 39400.0 0.88 185432.0 57200.0 1.37 151599.0 5250.01118304901 0.126906968086309 1.3704 0.8402 3188035 BSPBio_001133 C/C(=C(/CCO)\SSCC1CCCO1)/N(Cc2cnc(C)nc2N)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I16 compound treatment 124463.0 -32800.0 -0.91 111762.0 -16500.0 -0.51 121420.0 -24928.988816951 -0.667766574122047 -1.2053 -0.9733 3069855 BSPBio_001134 Clc1cnccn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I17 compound treatment 155118.0 -2140.0 -0.05 132036.0 3780.0 0.11 137455.0 -8893.98881695099 -0.22527059457877 -0.0987 -0.3861 2080 BSPBio_001135 CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I18 compound treatment 192097.0 34800.0 0.79 158099.0 29800.0 0.78 166414.0 20065.011183049 0.462982421234387 1.171 0.976 1076620 BSPBio_001136 CNCC(O)c1ccc(O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I19 compound treatment 123224.0 -34000.0 -0.95 133962.0 5700.0 0.16 120538.0 -25810.988816951 -0.693595001312908 -0.8541 -0.7204 3188145 BSPBio_001137 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I20 compound treatment 181342.0 24100.0 0.56 166382.0 38100.0 0.97 169722.0 23373.011183049 0.533905694045642 1.1908 0.9604 760 BSPBio_001138 N[C@@H]1CONC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I21 compound treatment 160476.0 3220.0 0.08 137858.0 9600.0 0.27 148788.0 2439.01118304901 0.0594961900296075 0.2355 0.8214 3188146 BSPBio_001139 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I22 compound treatment 153731.0 -3530.0 -0.09 125698.0 -2560.0 -0.08 151759.0 5410.01118304901 0.130707265839961 -0.0192 -0.1099 1076027 BSPBio_001140 CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I23 mock treatment 182958.0 25700.0 0.59 161121.0 32900.0 0.85 178874.0 32525.011183049 0.722943758769552 1.2513 0.9897 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 I24 mock treatment 164582.0 7320.0 0.18 139978.0 11700.0 0.33 164506.0 18157.011183049 0.421419658219166 0.5346 0.9514 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J01 mock treatment 157048.0 -213.0 -0.01 118648.0 -9610.0 -0.29 139319.0 -7029.98881695099 -0.176941645283641 -0.2723 -0.8027 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J02 mock treatment 161734.0 4470.0 0.11 119121.0 -9140.0 -0.27 145111.0 -1237.98881695099 -0.0305645901644957 -0.1126 -0.3787 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J03 compound treatment 260086.0 103000.0 1.96 178980.0 50700.0 1.24 217398.0 71049.011183049 1.41908537846193 2.6645 0.9809 369 BSPBio_001141 CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J04 compound treatment 180242.0 23000.0 0.54 124389.0 -3870.0 -0.11 168954.0 22605.011183049 0.517566493405346 0.5424 0.7197 837968 BSPBio_001142 Nc1ncnc2n(cnc12)C3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J05 compound treatment 174079.0 16800.0 0.4 151211.0 23000.0 0.61 180059.0 33710.011183049 0.746681091317426 1.0158 0.9715 1001953 BSPBio_001143 C/C=C/1\C2Cc3[nH]c(=O)ccc3C1(N)CC(=C2)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J06 compound treatment 148575.0 -8690.0 -0.22 141413.0 13200.0 0.36 141102.0 -5246.98881695099 -0.131277154096981 0.0058 0.0131 790507 BSPBio_001144 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J07 compound treatment 206941.0 49700.0 1.08 171950.0 43700.0 1.09 183566.0 37217.011183049 0.815979754880844 1.7226 0.992 3650135 BSPBio_001145 CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J08 compound treatment 175346.0 18100.0 0.43 160484.0 32200.0 0.84 156151.0 9802.01118304901 0.233520543633527 0.8638 0.8935 254 BSPBio_001146 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J09 compound treatment 260337.0 103000.0 1.96 216804.0 88500.0 1.94 258629.0 112280.011183049 2.02449269636766 3.4186 0.9998 3002553 BSPBio_001147 C[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J10 compound treatment 156121.0 -1140.0 -0.03 129646.0 1390.0 0.04 141494.0 -4854.98881695099 -0.121310576825536 -0.0634 -0.484 197 BSPBio_001148 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J11 compound treatment 193741.0 36500.0 0.82 173864.0 45600.0 1.13 181063.0 34714.011183049 0.766664631367618 1.569 0.9845 2797 BSPBio_001149 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J12 compound treatment 156293.0 -968.0 -0.02 137725.0 9470.0 0.27 159676.0 13327.011183049 0.31399263207125 0.3205 0.7783 368 BSPBio_001150 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J13 compound treatment 172161.0 14900.0 0.36 129726.0 1470.0 0.04 148638.0 2289.01118304901 0.0558644028893842 0.262 0.723 3650136 BSPBio_001151 CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J14 compound treatment 154023.0 -3240.0 -0.08 143728.0 15500.0 0.42 145957.0 -391.988816950994 -0.00965088139257945 0.1924 0.445 1000045 BSPBio_001152 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J15 compound treatment 193337.0 36100.0 0.81 131949.0 3690.0 0.11 158790.0 12441.011183049 0.293933605735487 0.6989 0.8043 1505 BSPBio_001153 CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J16 compound treatment 159930.0 2670.0 0.07 116477.0 -11800.0 -0.36 143769.0 -2579.98881695099 -0.0639800097606422 -0.2053 -0.5559 658 BSPBio_001154 Clc1cc(Cl)cc(/C=C(\C#N)/c2cccnc2)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J17 compound treatment 134319.0 -22900.0 -0.62 118819.0 -9440.0 -0.28 143202.0 -3146.98881695099 -0.078187553678878 -0.5645 -0.8272 1054783 BSPBio_001155 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J18 compound treatment 156986.0 -275.0 -0.01 161456.0 33200.0 0.86 147582.0 1233.01118304901 0.0301959774588104 0.5086 0.5927 370 BSPBio_001156 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J19 compound treatment 97777.0 -59500.0 -1.82 64473.0 -63800.0 -2.44 87527.0 -58821.988816951 -1.79615922946285 -3.4952 -0.9892 422 BSPBio_001157 Oc1cccc2C(=O)C=CC(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J20 compound treatment 178598.0 21300.0 0.5 136590.0 8330.0 0.23 155017.0 8668.01118304901 0.207249449153792 0.5436 0.9219 358 BSPBio_001158 N[C@@H](CCCNC(=S)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J21 compound treatment 203674.0 46400.0 1.01 159371.0 31100.0 0.81 180640.0 34291.011183049 0.758259518392645 1.4909 0.9918 1907777 BSPBio_001159 COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J22 compound treatment 143462.0 -13800.0 -0.36 147620.0 19400.0 0.52 150624.0 4275.01118304901 0.103664057179958 0.155 0.2407 572 BSPBio_001160 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J23 mock treatment 156973.0 -288.0 -0.01 144390.0 16100.0 0.44 162015.0 15666.011183049 0.366417617434181 0.4624 0.8057 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 J24 mock treatment 157914.0 653.0 0.02 135353.0 7100.0 0.2 172657.0 26308.011183049 0.595655845987546 0.4691 0.7461 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K01 mock treatment 136936.0 -20300.0 -0.54 98801.0 -29500.0 -0.96 135729.0 -10619.988816951 -0.270569564276438 -1.0235 -0.9011 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K02 mock treatment 168306.0 11000.0 0.27 118449.0 -9810.0 -0.3 154432.0 8083.01118304901 0.193622724013667 0.095 0.2147 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K03 compound treatment 172858.0 15600.0 0.37 132371.0 4110.0 0.12 154804.0 8455.01118304901 0.202293794278391 0.3991 0.9092 3188147 BSPBio_001161 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K04 compound treatment 163544.0 6280.0 0.15 124942.0 -3320.0 -0.1 165396.0 19047.011183049 0.44086738849621 0.2871 0.6018 3616874 BSPBio_001162 CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K05 compound treatment 187253.0 30000.0 0.69 132380.0 4120.0 0.12 165557.0 19208.011183049 0.444374133360583 0.7204 0.8727 2920 BSPBio_001163 CCN(CC)c1cc(C)nc2ncnn12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K06 compound treatment 174716.0 17500.0 0.41 128511.0 253.0 0.01 145495.0 -853.988816950994 -0.0210574134100457 0.2308 0.5574 3616879 BSPBio_001164 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)OC4C3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K07 compound treatment 195975.0 38700.0 0.86 172769.0 44500.0 1.11 171054.0 24705.011183049 0.562065007095773 1.4633 0.9668 3616859 BSPBio_001165 CN(C)[C@@H]1CCCCC(C1)OC2c3ccccc3CCc4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K08 compound treatment 167130.0 9870.0 0.24 202805.0 74500.0 1.7 146907.0 558.011183049006 0.0136956739842431 1.1247 0.6569 907479 BSPBio_001166 CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K09 compound treatment 173886.0 16600.0 0.39 162021.0 33800.0 0.87 149912.0 3563.01118304901 0.0865981059031716 0.7805 0.8132 3078457 BSPBio_001167 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K10 compound treatment 149276.0 -7980.0 -0.2 158388.0 30100.0 0.79 150699.0 4350.01118304901 0.105457167158948 0.397 0.4846 3188280 BSPBio_001168 COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K11 compound treatment 195895.0 38600.0 0.86 239803.0 112000.0 2.29 197192.0 50843.011183049 1.07243931372167 2.4412 0.9127 1022844 BSPBio_001169 Oc1ccc(O)c(c1)S(=O)(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K12 compound treatment 164190.0 6930.0 0.17 145620.0 17400.0 0.47 166960.0 20611.011183049 0.474787158558514 0.6451 0.933 1221 BSPBio_001170 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K13 compound treatment 132410.0 -24900.0 -0.67 103543.0 -24700.0 -0.79 135387.0 -10961.988816951 -0.279608801909358 -1.0053 -0.936 1779 BSPBio_001171 COc1nc(C)nc(Cl)c1NC2=NCCN2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K14 compound treatment 156142.0 -1120.0 -0.03 107435.0 -20800.0 -0.66 146574.0 225.011183049006 0.00552863960266374 -0.3915 -0.5966 3188281 BSPBio_001172 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K15 compound treatment 159982.0 2720.0 0.07 138757.0 10500.0 0.29 141534.0 -4814.98881695099 -0.120295046292542 0.1387 0.4281 1326779 BSPBio_001173 CCNCC(O)c1cccc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K16 compound treatment 149783.0 -7480.0 -0.19 113830.0 -14400.0 -0.44 135662.0 -10686.988816951 -0.27233874614434 -0.523 -0.9446 1000336 BSPBio_001174 CC(C)NC[C@H](O)c1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K17 compound treatment 173338.0 16100.0 0.38 125448.0 -2810.0 -0.08 147905.0 1556.01118304901 0.0380659763645824 0.1951 0.4966 220 BSPBio_001175 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K18 compound treatment 170714.0 13500.0 0.32 153779.0 25500.0 0.68 142449.0 -3899.98881695099 -0.0971386302837327 0.5205 0.689 2121 BSPBio_001176 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K19 compound treatment 175920.0 18700.0 0.44 136795.0 8540.0 0.24 152086.0 5737.01118304901 0.138461974241046 0.4728 0.9087 3616862 BSPBio_001177 CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K20 compound treatment 156619.0 -642.0 -0.02 177285.0 49000.0 1.2 206649.0 60300.011183049 1.23936206842404 1.4012 0.811 865102 BSPBio_001178 O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K21 compound treatment 186719.0 29500.0 0.67 154838.0 26600.0 0.7 166998.0 20649.011183049 0.475607271106562 1.0692 0.9869 3188150 BSPBio_001179 CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K22 compound treatment 136968.0 -20300.0 -0.54 127884.0 -374.0 -0.01 129268.0 -17080.988816951 -0.444988516570906 -0.5748 -0.8216 3616885 BSPBio_001180 CC(=CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K23 mock treatment 190785.0 33500.0 0.76 176538.0 48300.0 1.19 185609.0 39260.011183049 0.855706928850965 1.6181 0.9812 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 K24 mock treatment 160585.0 3320.0 0.08 142288.0 14000.0 0.39 166304.0 19955.011183049 0.460599411213994 0.5367 0.884 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L01 mock treatment 152950.0 -4310.0 -0.11 96564.0 -31700.0 -1.04 137454.0 -8894.98881695099 -0.225296686066656 -0.796 -0.7411 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L02 mock treatment 146598.0 -10700.0 -0.27 108387.0 -19900.0 -0.62 129995.0 -16353.988816951 -0.424970113264479 -0.7639 -0.9515 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L03 compound treatment 178393.0 21100.0 0.5 184243.0 56000.0 1.35 150243.0 3894.01118304901 0.0945416294291779 1.1172 0.7776 3419827 BSPBio_001181 CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c6cccc7cnccc67 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L04 compound treatment 168231.0 11000.0 0.26 158522.0 30300.0 0.79 142054.0 -4294.98881695099 -0.107117791763054 0.5468 0.6513 566 BSPBio_001182 COc1cc(/C=C(\C#N)/C(=O)N)cc(CSc2nc3ccccc3s2)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L05 compound treatment 167945.0 10700.0 0.26 135594.0 7340.0 0.21 128071.0 -18277.988816951 -0.478171632933705 -0.0074 -0.0127 3650138 BSPBio_001183 C[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L06 compound treatment 168127.0 10900.0 0.26 121036.0 -7220.0 -0.22 132992.0 -13356.988816951 -0.343507201825216 -0.1712 -0.3546 1907780 BSPBio_001184 COC1=CC(=O)OC(C1)/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L07 compound treatment 193652.0 36400.0 0.82 134317.0 6060.0 0.17 147468.0 1119.01118304901 0.0274143662879553 0.587 0.7024 3104897 BSPBio_001185 CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@@H](N)CS 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L08 compound treatment 244750.0 87500.0 1.73 221263.0 93000.0 2.01 215436.0 69087.011183049 1.38703539909408 2.9568 0.9891 431 BSPBio_001186 C(CN(Cc1ccccn1)Cc2ccccn2)N(Cc3ccccn3)Cc4ccccn4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L09 compound treatment 204331.0 47100.0 1.03 154501.0 26200.0 0.69 173323.0 26974.011183049 0.609517351568877 1.3456 0.9741 1908 BSPBio_001187 [O-][n+]1onc(c1C#N)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L10 compound treatment 169674.0 12400.0 0.3 177610.0 49400.0 1.21 140007.0 -6341.98881695099 -0.159256451107706 0.7791 0.6199 199 BSPBio_001188 C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L11 compound treatment 159567.0 2310.0 0.06 150774.0 22500.0 0.6 176422.0 30073.011183049 0.673299352019818 0.7698 0.8501 3001166 BSPBio_001189 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L12 compound treatment 193402.0 36100.0 0.81 168794.0 40500.0 1.02 173247.0 26898.011183049 0.607938343519624 1.4102 0.9791 437 BSPBio_001190 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L13 compound treatment 156313.0 -948.0 -0.02 115663.0 -12600.0 -0.38 132712.0 -13636.988816951 -0.351046569129013 -0.4379 -0.8411 284 BSPBio_001191 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L14 compound treatment 182765.0 25500.0 0.59 133565.0 5310.0 0.15 158893.0 12544.011183049 0.296271247683998 0.5991 0.8842 3650140 BSPBio_001192 CC(C)C/C=C\C(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)n3ccc(=O)[nH]c3=O)OC1OC4OC(CO)C(O)C(O)C4NC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L15 compound treatment 167199.0 9940.0 0.24 142473.0 14200.0 0.39 142748.0 -3600.98881695099 -0.0896022121397767 0.3134 0.669 1907779 BSPBio_001193 CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L16 compound treatment 166968.0 9710.0 0.24 104968.0 -23300.0 -0.74 134509.0 -11839.988816951 -0.302911873083832 -0.4668 -0.5596 2648 BSPBio_001194 NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(=N)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L17 compound treatment 229319.0 72100.0 1.48 144588.0 16300.0 0.45 144886.0 -1462.98881695099 -0.0361463874957015 1.0889 0.7062 3104898 BSPBio_001195 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L18 compound treatment 173835.0 16600.0 0.39 128933.0 675.0 0.02 132421.0 -13927.988816951 -0.35889759469172 0.0313 0.0587 553 BSPBio_001196 Oc1cc(C=C(C#N)C#N)ccc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L19 compound treatment 173592.0 16300.0 0.39 114667.0 -13600.0 -0.42 133821.0 -12527.988816951 -0.321270447726366 -0.2014 -0.3084 1954 BSPBio_001197 Cc1ccc(cc1)S(=O)(=O)/C=C/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L20 compound treatment 204469.0 47200.0 1.03 144170.0 15900.0 0.44 149094.0 2745.01118304901 0.0668940650494465 0.885 0.7899 568 BSPBio_001198 COc1ccc(C=C(C#N)C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L21 compound treatment 187868.0 30600.0 0.7 160782.0 32500.0 0.84 142532.0 -3816.98881695099 -0.095045077847238 0.8345 0.76 1002387 BSPBio_001199 Oc1ccc(C=C(C#N)C#N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L22 compound treatment 124272.0 -33000.0 -0.92 88843.0 -39400.0 -1.34 109643.0 -36705.988816951 -1.02685518359734 -1.8971 -0.9866 5 BSPBio_001200 CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L23 mock treatment 183929.0 26700.0 0.62 146833.0 18600.0 0.5 158168.0 11819.011183049 0.279784810767869 0.8079 0.958 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 L24 mock treatment 194606.0 37300.0 0.84 166689.0 38400.0 0.98 174194.0 27845.011183049 0.627562621161351 1.4087 0.9849 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M01 mock treatment 112681.0 -44600.0 -1.29 109147.0 -19100.0 -0.6 126336.0 -20012.988816951 -0.526768287459756 -1.393 -0.9196 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M02 mock treatment 137994.0 -19300.0 -0.51 117069.0 -11200.0 -0.34 138984.0 -7364.98881695099 -0.18558259051951 -0.5977 -0.9333 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M03 compound treatment 128593.0 -28700.0 -0.78 112615.0 -15600.0 -0.48 132667.0 -13681.988816951 -0.352259613473722 -0.9345 -0.9482 3480040 BSPBio_001201 COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M04 compound treatment 190962.0 33700.0 0.76 130972.0 2710.0 0.08 191192.0 44843.011183049 0.96193662271849 1.0406 0.8461 2929 BSPBio_001202 CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M05 compound treatment 152001.0 -5260.0 -0.13 128728.0 470.0 0.01 148533.0 2184.01118304901 0.0533200427574825 -0.0383 -0.2657 1077199 BSPBio_001203 CCNC1(CCCCC1=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M06 compound treatment 150504.0 -6760.0 -0.17 148199.0 19900.0 0.54 151960.0 5611.01118304901 0.135475851412535 0.2899 0.4985 3173761 BSPBio_001204 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M07 compound treatment 150675.0 -6590.0 -0.17 136783.0 8530.0 0.24 157981.0 11632.011183049 0.27552025189828 0.2007 0.4995 3069807 BSPBio_001205 CNC(C)CCC=C(C)C.OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M08 compound treatment 146978.0 -10300.0 -0.26 143021.0 14800.0 0.41 163295.0 16946.011183049 0.394786070411975 0.3095 0.495 3616891 BSPBio_001206 O[C@H]1C[C@](O)(C[C@H](O)[C@@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M09 compound treatment 202771.0 45500.0 1.0 136225.0 7970.0 0.22 161103.0 14754.011183049 0.346067324357728 0.9053 0.8388 3188151 BSPBio_001207 CC1CS(=O)(=O)CCN1/N=C/c2ccc(o2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M10 compound treatment 166949.0 9690.0 0.23 146596.0 18300.0 0.5 132028.0 -14320.988816951 -0.36952563842275 0.2098 0.3163 3616894 BSPBio_001208 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@H]4OC4\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M11 compound treatment 186869.0 29600.0 0.68 144042.0 15800.0 0.43 165592.0 19243.011183049 0.445136011552848 0.8979 0.9772 1698 BSPBio_001209 N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M12 compound treatment 318634.0 161000.0 2.71 542298.0 414000.0 4.82 358089.0 211740.011183049 3.09831961454653 6.1341 0.9682 3616896 BSPBio_001210 COC(=O)C1C(=CC=C2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)[C@]12C)c(C)c6CCC(=O)O)c(CCC(=O)O)c5C)c(C=C)c4C)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M13 compound treatment 105092.0 -52200.0 -1.55 100624.0 -27600.0 -0.9 125977.0 -20371.988816951 -0.536898395713364 -1.7216 -0.9213 3174242 BSPBio_001211 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M14 compound treatment 145048.0 -12200.0 -0.32 151007.0 22700.0 0.61 145650.0 -698.988816950994 -0.0172266834196973 0.1588 0.2314 1000348 BSPBio_001212 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M15 compound treatment 131145.0 -26100.0 -0.71 125778.0 -2480.0 -0.07 127285.0 -19063.988816951 -0.500113451886703 -0.7395 -0.8501 3188152 BSPBio_001213 CC(N)C(=O)Nc1c(C)cccc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M16 compound treatment 160223.0 2960.0 0.07 130817.0 2560.0 0.07 150862.0 4513.01118304901 0.109351200470579 0.1479 0.9809 3069861 BSPBio_001214 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C(C[C@@H]3CCC[C@@H]32)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M17 compound treatment 167620.0 10400.0 0.25 143232.0 15000.0 0.41 163180.0 16831.011183049 0.392246513604871 0.6087 0.9797 3188153 BSPBio_001215 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.C(CNCc1ccccc1)NCc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M18 compound treatment 142883.0 -14400.0 -0.38 127763.0 -495.0 -0.01 145084.0 -1264.98881695099 -0.0312339688110819 -0.2429 -0.6449 1517 BSPBio_001216 CCC1(NC(=O)N(C)C1=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M19 compound treatment 145934.0 -11300.0 -0.29 130871.0 2610.0 0.08 148514.0 2165.01118304901 0.0528594489732804 -0.0951 -0.31 1795 BSPBio_001217 Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M20 compound treatment 126351.0 -30900.0 -0.85 125561.0 -2700.0 -0.08 134609.0 -11739.988816951 -0.300250685802566 -0.7107 -0.784 3616904 BSPBio_001218 CCC(C)N1CCC2(CC1)NC3=C4NC(=O)/C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C5=O)c(C3=N2)c(C4=O)c(O)c6C)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M21 compound treatment 184034.0 26800.0 0.62 138025.0 9770.0 0.27 156185.0 9836.01118304901 0.234305300808824 0.6497 0.9089 1001638 BSPBio_001219 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M22 compound treatment 155499.0 -1760.0 -0.04 123398.0 -4860.0 -0.14 143294.0 -3054.98881695099 -0.0758786409745875 -0.1523 -0.9043 3069862 BSPBio_001220 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M23 mock treatment 162768.0 5510.0 0.14 131030.0 2770.0 0.08 140929.0 -5419.98881695099 -0.135683985555694 0.0456 0.2201 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 M24 mock treatment 150535.0 -6730.0 -0.17 123730.0 -4530.0 -0.13 157028.0 10679.011183049 0.253708802563446 -0.0296 -0.0886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N01 mock treatment 126762.0 -30500.0 -0.84 104739.0 -23500.0 -0.75 125375.0 -20973.988816951 -0.553943406537383 -1.2366 -0.9864 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N02 mock treatment 128493.0 -28800.0 -0.79 101517.0 -26700.0 -0.86 107686.0 -38662.988816951 -1.08965523233783 -1.5816 -0.9902 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N03 compound treatment 148480.0 -8780.0 -0.23 167508.0 39300.0 0.99 147740.0 1391.01118304901 0.0340477710089373 0.4636 0.4546 423 BSPBio_001221 COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N04 compound treatment 153466.0 -3790.0 -0.1 147825.0 19600.0 0.53 146861.0 512.011183049006 0.0125685550610069 0.2576 0.4787 348 BSPBio_001222 COc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N05 compound treatment 163755.0 6490.0 0.16 139732.0 11500.0 0.32 133041.0 -13307.988816951 -0.342189309990225 0.0785 0.1589 321 BSPBio_001223 O=c1cc(oc2c(cccc12)c3ccccc3)N4CCOCC4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N06 compound treatment 140620.0 -16600.0 -0.44 135006.0 6750.0 0.19 128254.0 -18094.988816951 -0.473080445097127 -0.4153 -0.6181 325 BSPBio_001224 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N07 compound treatment 186937.0 29700.0 0.68 171036.0 42800.0 1.07 173160.0 26811.011183049 0.606129915308946 1.3604 0.9678 243 BSPBio_001225 O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N08 compound treatment 184307.0 27000.0 0.62 161657.0 33400.0 0.86 159307.0 12958.011183049 0.305651998371356 1.0341 0.9342 2430 BSPBio_001226 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N09 compound treatment 172916.0 15700.0 0.37 165295.0 37000.0 0.94 155967.0 9618.01118304901 0.229270690005535 0.893 0.8577 1059329 BSPBio_001227 Nc1ncnc2n(cc(I)c12)C3OC(CO)C(O)C3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N10 compound treatment 179432.0 22200.0 0.52 166934.0 38700.0 0.98 163348.0 16999.011183049 0.395955867931045 1.0943 0.9288 3650142 BSPBio_001228 CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N11 compound treatment 141479.0 -15800.0 -0.41 129503.0 1250.0 0.04 133220.0 -13128.988816951 -0.337378754439408 -0.4128 -0.7717 3104900 BSPBio_001229 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N12 compound treatment 167806.0 10500.0 0.25 157950.0 29700.0 0.78 163667.0 17318.011183049 0.402988648579072 0.8278 0.9089 382 BSPBio_001230 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N13 compound treatment 125285.0 -32000.0 -0.88 101999.0 -26300.0 -0.85 125890.0 -20458.988816951 -0.539357209330974 -1.3101 -0.9798 1001972 BSPBio_001231 CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]3O[C@@H]3C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N14 compound treatment 126445.0 -30800.0 -0.85 116758.0 -11500.0 -0.35 120887.0 -25461.988816951 -0.683355183646383 -1.086 -0.9491 2080696 BSPBio_001232 COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(=O)C)[C@]1(C)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N15 compound treatment 151675.0 -5590.0 -0.14 128368.0 110.0 0.0 130731.0 -15617.988816951 -0.404807128609788 -0.3137 -0.7314 BSPBio_001233 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N16 compound treatment 152523.0 -4740.0 -0.12 115774.0 -12500.0 -0.38 178298.0 31949.011183049 0.711345995887506 0.122 0.1496 677 BSPBio_001234 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N17 compound treatment 131264.0 -26000.0 -0.7 99141.0 -29100.0 -0.95 120583.0 -25765.988816951 -0.692273225721565 -1.3544 -0.9888 419 BSPBio_001235 CC1=NN(C(=O)C1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N18 compound treatment 152772.0 -4490.0 -0.11 158279.0 30000.0 0.78 152692.0 6343.01118304901 0.152790104726329 0.4751 0.5892 3000363 BSPBio_001236 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N19 compound treatment 156846.0 -415.0 -0.01 137351.0 9090.0 0.26 174114.0 27765.011183049 0.625909092766252 0.5028 0.7437 2082 BSPBio_001237 CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)SS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N20 compound treatment 171696.0 14400.0 0.34 138023.0 9770.0 0.27 142994.0 -3354.98881695099 -0.0834129045441978 0.3088 0.6894 207 BSPBio_001238 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)/C=C/S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N21 compound treatment 221262.0 64000.0 1.34 171237.0 43000.0 1.08 183340.0 36991.011183049 0.811556289590241 1.8615 0.9807 638 BSPBio_001239 C/C(=C(\C#N)/C(=O)Nc1cc(Br)ccc1Br)/O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N22 compound treatment 172617.0 15400.0 0.37 171603.0 43300.0 1.08 97647.0 -48701.988816951 -1.4272219845677 0.0128 0.007 352 BSPBio_001240 CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N23 mock treatment 151389.0 -5870.0 -0.15 134750.0 6490.0 0.18 141594.0 -4754.98881695099 -0.118772259047336 -0.0485 -0.1829 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 N24 mock treatment 166087.0 8830.0 0.21 123273.0 -4980.0 -0.15 159255.0 12906.011183049 0.30447507532094 0.2144 0.5354 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O01 mock treatment 157980.0 719.0 0.02 105341.0 -22900.0 -0.73 141876.0 -4472.98881695099 -0.111623322643457 -0.4743 -0.644 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O02 mock treatment 145768.0 -11500.0 -0.3 109831.0 -18400.0 -0.57 120530.0 -25818.988816951 -0.693830028805874 -0.9038 -0.9528 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O03 compound treatment 133459.0 -23800.0 -0.64 111705.0 -16600.0 -0.51 106526.0 -39822.988816951 -1.12732584217215 -1.3163 -0.9443 2080909 BSPBio_001241 CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O04 compound treatment 167019.0 9760.0 0.24 133502.0 5240.0 0.15 134470.0 -11878.988816951 -0.303950230993038 0.0472 0.1142 3856 BSPBio_001242 CNC1(C)C2CCC(C2)C1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O05 compound treatment 167450.0 10200.0 0.25 131728.0 3470.0 0.1 145526.0 -822.988816950994 -0.0202909548759149 0.188 0.7053 3069809 BSPBio_001243 CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O06 compound treatment 180736.0 23500.0 0.55 150228.0 22000.0 0.59 178150.0 31801.011183049 0.708359680715322 1.0648 0.9939 3199 BSPBio_001244 CNNCc1ccc(cc1)C(=O)NC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O07 compound treatment 177758.0 20500.0 0.48 133212.0 4950.0 0.14 161526.0 15177.011183049 0.355520448176555 0.5646 0.9184 3616863 BSPBio_001245 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O08 compound treatment 276378.0 119000.0 2.19 172173.0 43900.0 1.1 240854.0 94505.011183049 1.77841681813314 2.9215 0.9662 3616911 BSPBio_001246 NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)[C@H]2C[C@H](O)N=C(N)N2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O09 compound treatment 180107.0 22800.0 0.53 165707.0 37400.0 0.95 165762.0 19413.011183049 0.448834240551276 1.1175 0.946 3177327 BSPBio_001247 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O10 compound treatment 152776.0 -4480.0 -0.11 148093.0 19800.0 0.54 143713.0 -2635.98881695099 -0.0653808489401843 0.2063 0.3738 3069863 BSPBio_001248 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O11 compound treatment 172891.0 15600.0 0.37 150082.0 21800.0 0.59 157941.0 11592.011183049 0.274607395482843 0.7116 0.9534 1511611 BSPBio_001249 CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O12 compound treatment 163338.0 6080.0 0.15 151101.0 22800.0 0.61 162111.0 15762.011183049 0.368553059212497 0.6515 0.8938 1509 BSPBio_001250 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O13 compound treatment 162773.0 5510.0 0.14 132810.0 4550.0 0.13 147064.0 715.011183049006 0.0175400251961136 0.1632 0.8666 3616868 BSPBio_001251 OC/C=C/1\C[N@+]2(CC=C)CC[C@]3([C@@H]2C[C@@H]1C4=CN5C6C(=CN7C43)[C@H]\8C[C@H]9[C@@]6(CC[N@@+]9(CC=C)C/C8=C\CO)c%10ccccc5%10)c%11ccccc7%11 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O14 compound treatment 145994.0 -11300.0 -0.29 106691.0 -21600.0 -0.68 127990.0 -18358.988816951 -0.480427202796618 -0.8387 -0.9499 1829 BSPBio_001252 CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O15 compound treatment 143481.0 -13800.0 -0.36 127361.0 -897.0 -0.03 135063.0 -11285.988816951 -0.288191807209609 -0.3886 -0.8431 2747 BSPBio_001253 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O16 compound treatment 168929.0 11700.0 0.28 129668.0 1410.0 0.04 141596.0 -4752.98881695099 -0.118721509978888 0.1172 0.3809 1078453 BSPBio_001254 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O17 compound treatment 171522.0 14300.0 0.34 114650.0 -13600.0 -0.42 144027.0 -2321.98881695099 -0.0575328481505732 -0.0767 -0.1417 3069810 BSPBio_001255 COc1ccc(C[C@](C)(N)C(=O)O)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O18 compound treatment 162492.0 5230.0 0.13 147138.0 18900.0 0.51 161880.0 15531.011183049 0.363412500490649 0.5795 0.9044 3616914 BSPBio_001256 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)/c4csc(N)n4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O19 compound treatment 179760.0 22500.0 0.53 138704.0 10400.0 0.29 171477.0 25128.011183049 0.570960363303581 0.8014 0.9668 3069811 BSPBio_001257 C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O20 compound treatment 213317.0 56100.0 1.2 147695.0 19400.0 0.53 191392.0 45043.011183049 0.965680125211814 1.5512 0.9552 3188289 BSPBio_001258 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O21 compound treatment 204669.0 47400.0 1.03 171698.0 43400.0 1.09 192562.0 46213.011183049 0.987495476596831 1.7937 0.9993 3188156 BSPBio_001259 CN(C)c1ccc2[n+](C)c(/C=C\c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O22 compound treatment 147585.0 -9680.0 -0.25 117743.0 -10500.0 -0.32 130090.0 -16258.988816951 -0.422361733033639 -0.5709 -0.9773 2884 BSPBio_001260 CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O23 mock treatment 152599.0 -4660.0 -0.12 147040.0 18800.0 0.51 149189.0 2840.01118304901 0.069187801388214 0.266 0.5042 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 O24 mock treatment 157415.0 154.0 0.0 141003.0 12700.0 0.35 163384.0 17035.011183049 0.396750229127087 0.4352 0.8193 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P01 mock treatment 146363.0 -10900.0 -0.28 121017.0 -7240.0 -0.22 138443.0 -7905.98881695099 -0.199578362864289 -0.4023 -0.9887 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P02 mock treatment 158167.0 906.0 0.02 139370.0 11100.0 0.31 150223.0 3874.01118304901 0.0940621409251087 0.2461 0.7586 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P03 compound treatment 201940.0 44700.0 0.98 104820.0 -23400.0 -0.75 149098.0 2749.01118304901 0.0669906719571434 0.1746 0.1414 3650143 BSPBio_001261 CCCC(NC(=O)c1ccc(cc1)N(C)Cc2cnc3nc(N)nc(N)c3n2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P04 compound treatment 143550.0 -13700.0 -0.36 145838.0 17600.0 0.48 143818.0 -2530.98881695099 -0.0627547015893293 0.0341 0.0569 201 BSPBio_001262 COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P05 compound treatment 187809.0 30500.0 0.7 123146.0 -5110.0 -0.15 141464.0 -4884.98881695099 -0.12207240279982 0.2447 0.3381 1001921 BSPBio_001263 Clc1ccc(cn1)C2CC3CCC2N3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P06 compound treatment 175124.0 17900.0 0.42 128738.0 480.0 0.01 127197.0 -19151.988816951 -0.502577620153736 -0.0382 -0.0581 2217 BSPBio_001264 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P07 compound treatment 165358.0 8100.0 0.2 126271.0 -1990.0 -0.06 154850.0 8501.01118304901 0.203364597984373 0.1977 0.6837 1607 BSPBio_001265 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P08 compound treatment 128396.0 -28900.0 -0.79 87064.0 -41200.0 -1.42 113175.0 -33173.988816951 -0.915843867972974 -1.802 -0.9679 1917 BSPBio_001266 CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P09 compound treatment 186560.0 29300.0 0.67 142015.0 13800.0 0.38 159250.0 12901.011183049 0.304361889446889 0.7824 0.9439 1000019 BSPBio_001267 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P10 compound treatment 169474.0 12200.0 0.29 145315.0 17100.0 0.47 142343.0 -4005.98881695099 -0.0998140059564088 0.3807 0.6806 3650144 BSPBio_001268 CCC/C(=C/Cc1c(O)c2C(=O)OCc2c(C)c1OC)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P11 compound treatment 174778.0 17500.0 0.41 200827.0 72600.0 1.66 179661.0 33312.011183049 0.738726885888358 1.6243 0.8716 281 BSPBio_001269 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P12 compound treatment 102963.0 -54300.0 -1.63 108954.0 -19300.0 -0.6 96866.0 -49482.988816951 -1.45462336058181 -2.1273 -0.9397 3650146 BSPBio_001270 CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P13 compound treatment 137782.0 -19500.0 -0.52 180812.0 52600.0 1.28 152855.0 6506.01118304901 0.156634547002103 0.529 0.3817 428 BSPBio_001271 Clc1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P14 compound treatment 137774.0 -19500.0 -0.52 121465.0 -6790.0 -0.2 130932.0 -15416.988816951 -0.399318609811534 -0.6458 -0.9444 3104904 BSPBio_001272 C1C[C@H]2CCCCCC[C@H]3CCN4CCC[C@H](CCCCCC[C@H]5CCN(C1)[C@@H]2O5)[C@H]4O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P15 compound treatment 164678.0 7420.0 0.18 129831.0 1570.0 0.05 154972.0 8623.01118304901 0.206203038942262 0.2497 0.8981 438 BSPBio_001273 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P16 compound treatment 123865.0 -33400.0 -0.93 105920.0 -22300.0 -0.71 104876.0 -41472.988816951 -1.1814923492915 -1.6265 -0.9794 1907782 BSPBio_001274 Oc1ccc(/C=C(/C#N)\C(=O)OC\C=C\c2ccccc2)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P17 compound treatment 189823.0 32600.0 0.74 132297.0 4040.0 0.12 156955.0 10606.011183049 0.252032630946152 0.6389 0.8094 656 BSPBio_001275 Oc1c(Br)cc(/C=C/2\C(=O)Nc3ccc(I)cc23)cc1Br 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P18 compound treatment 176201.0 18900.0 0.45 114140.0 -14100.0 -0.43 123773.0 -22575.988816951 -0.599659961040492 -0.3381 -0.3914 3104917 BSPBio_001276 C/C=C/C\C=C\CCC(=O)[C@H]1O[C@H]1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P19 compound treatment 136060.0 -21200.0 -0.57 124811.0 -3450.0 -0.1 139488.0 -6860.98881695099 -0.172589875746466 -0.4847 -0.8079 3650147 BSPBio_001277 CC[C@]1(CC[C@@H](O1)[C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P20 compound treatment 184963.0 27700.0 0.64 124417.0 -3840.0 -0.11 151223.0 4874.01118304901 0.117960847372335 0.3707 0.5635 1395 BSPBio_001278 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P21 compound treatment 173098.0 15800.0 0.38 137638.0 9380.0 0.26 151522.0 5173.01118304901 0.125076679827101 0.4417 0.9273 3173349 BSPBio_001279 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P22 compound treatment 143461.0 -13800.0 -0.36 127933.0 -325.0 -0.01 134670.0 -11678.988816951 -0.298628257454507 -0.3853 -0.8245 1303231 BSPBio_001280 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P23 mock treatment 213774.0 56500.0 1.2 181370.0 53100.0 1.29 206312.0 59963.011183049 1.23355972695473 2.1503 0.9996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2456 P24 mock treatment 119371.0 -37900.0 -1.07 115844.0 -12400.0 -0.38 120845.0 -25503.988816951 -0.684586112332365 -1.2309 -0.9291 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A01 mock treatment 112065.0 -45200.0 -1.31 102435.0 -25800.0 -0.83 125808.0 -20540.988816951 -0.541676102005831 -1.5478 -0.9426 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A02 mock treatment 135642.0 -21600.0 -0.58 123816.0 -4440.0 -0.13 139574.0 -6774.98881695099 -0.170377265545313 -0.5075 -0.8236 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A03 compound treatment 140554.0 -16700.0 -0.44 123606.0 -4650.0 -0.14 135809.0 -10539.988816951 -0.268458168108843 -0.4879 -0.9158 451 BSPBio_001921 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A04 compound treatment 153121.0 -4140.0 -0.1 128920.0 662.0 0.02 141824.0 -4524.98881695099 -0.112940554883865 -0.1145 -0.7383 1441 BSPBio_001922 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A05 compound treatment 153774.0 -3490.0 -0.09 125760.0 -2500.0 -0.07 142991.0 -3357.98881695099 -0.0834883229910808 -0.1412 -0.9971 1326 BSPBio_001923 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A06 compound treatment 158095.0 834.0 0.02 134867.0 6610.0 0.19 151541.0 5192.01118304901 0.125528393696676 0.1925 0.8506 1301 BSPBio_001924 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A07 compound treatment 267365.0 110000.0 2.06 151152.0 22900.0 0.61 261241.0 114892.011183049 2.05894833329556 2.7324 0.9178 3177464 BSPBio_001925 NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(NC(=O)/C(=C\NC(=O)N)/NC1=O)C2CCNC(=N)N2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A08 compound treatment 142532.0 -14700.0 -0.38 132203.0 3950.0 0.11 164813.0 18464.011183049 0.428140042810455 0.0902 0.1538 979 BSPBio_001926 S=C1CC=CC=N1O[Zn]On2ccccc2=S 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A09 compound treatment 157066.0 -195.0 0.0 126156.0 -2100.0 -0.06 152686.0 6337.01118304901 0.152648514866889 0.0498 0.3027 1327 BSPBio_001927 C[N+](C)(C)CCOC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A10 compound treatment 166336.0 9080.0 0.22 114656.0 -13600.0 -0.42 139492.0 -6856.98881695099 -0.172486935247511 -0.2126 -0.4241 1112 BSPBio_001928 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A11 compound treatment 171449.0 14200.0 0.34 141698.0 13400.0 0.37 150645.0 4296.01118304901 0.104166215509004 0.4705 0.9158 1019 BSPBio_001929 NC(=O)N1c2ccccc2C=Cc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A12 compound treatment 162985.0 5720.0 0.14 117330.0 -10900.0 -0.33 144136.0 -2212.98881695099 -0.0548123531664371 -0.1416 -0.3895 2038 BSPBio_001930 CCN(CC)C(=S)SSC(=S)N(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A13 compound treatment 117600.0 -39700.0 -1.13 113987.0 -14300.0 -0.44 119993.0 -26355.988816951 -0.709637494569146 -1.3127 -0.9367 1336 BSPBio_001931 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A14 compound treatment 124740.0 -32500.0 -0.9 107847.0 -20400.0 -0.64 127168.0 -19180.988816951 -0.503390011017134 -1.1813 -0.972 1378 BSPBio_001932 NCCc1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A15 compound treatment 142501.0 -14800.0 -0.39 124378.0 -3880.0 -0.11 135000.0 -11348.988816951 -0.289862935833562 -0.4559 -0.9197 1412 BSPBio_001933 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A16 compound treatment 144003.0 -13300.0 -0.34 133332.0 5070.0 0.14 142020.0 -4328.98881695099 -0.107977985716427 -0.1779 -0.4572 1059 BSPBio_001934 CN(C)CC/C=C\1/c2ccccc2COc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A17 compound treatment 156041.0 -1220.0 -0.03 119985.0 -8270.0 -0.25 149777.0 3428.01118304901 0.0833534107323361 -0.1126 -0.4277 1409 BSPBio_001935 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A18 compound treatment 161681.0 4420.0 0.11 127087.0 -1170.0 -0.03 153993.0 7644.01118304901 0.183363460434537 0.149 0.6899 980 BSPBio_001936 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A19 compound treatment 223156.0 65900.0 1.37 158259.0 30000.0 0.78 203789.0 57440.011183049 1.18978335321707 1.9302 0.9766 3198549 BSPBio_001937 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A20 compound treatment 138950.0 -18300.0 -0.48 117708.0 -10500.0 -0.32 155428.0 9079.01118304901 0.21679282993841 -0.3382 -0.5467 1432 BSPBio_001938 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A21 compound treatment 159770.0 2510.0 0.06 441470.0 313000.0 4.25 151638.0 5289.01118304901 0.127833651246982 2.5646 0.6028 689 BSPBio_001939 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A22 compound treatment 161577.0 4320.0 0.11 121405.0 -6850.0 -0.2 140067.0 -6281.98881695099 -0.157718011743259 -0.1476 -0.5289 1240 BSPBio_001940 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A23 mock treatment 175269.0 18000.0 0.43 139090.0 10800.0 0.3 150183.0 3834.01118304901 0.0931029778338581 0.4741 0.8938 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 A24 mock treatment 156405.0 -856.0 -0.02 130313.0 2060.0 0.06 141487.0 -4861.98881695099 -0.121488322564921 -0.0483 -0.3531 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B01 mock treatment 134204.0 -23100.0 -0.62 110492.0 -17800.0 -0.55 128250.0 -18098.988816951 -0.473191657868994 -0.9494 -0.9942 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B02 mock treatment 136493.0 -20800.0 -0.55 114838.0 -13400.0 -0.41 125051.0 -21297.988816951 -0.563147372992408 -0.8813 -0.9907 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B03 compound treatment 149694.0 -7570.0 -0.19 133482.0 5220.0 0.15 141941.0 -4407.98881695099 -0.109977424655428 -0.0892 -0.3334 995 BSPBio_001941 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B04 compound treatment 150279.0 -6980.0 -0.18 131348.0 3090.0 0.09 137607.0 -8741.98881695099 -0.22130674506767 -0.1793 -0.6027 1000060 BSPBio_001942 COC(=O)C1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B05 compound treatment 140276.0 -17000.0 -0.45 124517.0 -3740.0 -0.11 145290.0 -1058.98881695099 -0.026129867911291 -0.3367 -0.7303 997 BSPBio_001943 NCc1ccc(cc1)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B06 compound treatment 149120.0 -8140.0 -0.21 124349.0 -3910.0 -0.12 146752.0 403.011183049006 0.0098964175737221 -0.181 -0.76 1218 BSPBio_001944 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B07 compound treatment 140074.0 -17200.0 -0.45 129633.0 1380.0 0.04 136108.0 -10240.988816951 -0.260577021065478 -0.3888 -0.7424 1476 BSPBio_001945 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B08 compound treatment 146361.0 -10900.0 -0.28 119429.0 -8830.0 -0.27 124830.0 -21518.988816951 -0.569437578711285 -0.6442 -0.936 836 BSPBio_001946 CNC(C)C(O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B09 compound treatment 170979.0 13700.0 0.33 135236.0 6980.0 0.2 156113.0 9764.01118304901 0.232643262161783 0.4379 0.9768 1358 BSPBio_001947 CN(CCCl)CCCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B10 compound treatment 1524291.0 1370000.0 6.92 401044.0 273000.0 3.97 565431.0 419082.011183049 4.42236634115327 8.8429 0.9692 1447 BSPBio_001948 NC(=O)c1ccccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B11 compound treatment 166166.0 8910.0 0.22 126327.0 -1930.0 -0.06 151526.0 5177.01118304901 0.125171782074765 0.1645 0.6423 1035 BSPBio_001949 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B12 compound treatment 272219.0 115000.0 2.13 160686.0 32400.0 0.84 236742.0 90393.011183049 1.71842928717853 2.7063 0.9456 1418 BSPBio_001950 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B13 compound treatment 143004.0 -14300.0 -0.37 122104.0 -6150.0 -0.18 133663.0 -12685.988816951 -0.325498787872132 -0.5081 -0.9644 1123 BSPBio_001951 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B14 compound treatment 166364.0 9100.0 0.22 151047.0 22800.0 0.61 138124.0 -8224.98881695099 -0.207854956188662 0.3595 0.528 1120 BSPBio_001952 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B15 compound treatment 143953.0 -13300.0 -0.35 135994.0 7740.0 0.22 133898.0 -12450.988816951 -0.319211465897798 -0.2581 -0.4973 1110 BSPBio_001953 C[C@H]1CC2C3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CCC2[C@@]4(C)CCC(=O)C=C14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B16 compound treatment 152916.0 -4340.0 -0.11 126224.0 -2030.0 -0.06 133575.0 -12773.988816951 -0.327855806941989 -0.287 -0.8181 777 BSPBio_001954 Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B17 compound treatment 141386.0 -15900.0 -0.42 127480.0 -778.0 -0.02 128180.0 -18168.988816951 -0.475138387760487 -0.5277 -0.8349 984 BSPBio_001955 C[C@H]1CC2C3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)C2[C@@]4(C)CCC(=O)C=C14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B18 compound treatment 141551.0 -15700.0 -0.41 131657.0 3400.0 0.1 133157.0 -13191.988816951 -0.339071177814858 -0.3772 -0.6957 750 BSPBio_001956 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B19 compound treatment 142258.0 -15000.0 -0.39 137363.0 9110.0 0.26 135769.0 -10579.988816951 -0.269513722057881 -0.2345 -0.4341 3198429 BSPBio_001957 CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B20 compound treatment 196601.0 39300.0 0.88 135736.0 7480.0 0.21 174116.0 27767.011183049 0.625950440570999 0.9894 0.9014 1155 BSPBio_001958 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B21 compound treatment 160036.0 2780.0 0.07 139868.0 11600.0 0.32 158110.0 11761.011183049 0.278462649752599 0.3869 0.8957 1244 BSPBio_001959 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B22 compound treatment 246011.0 88800.0 1.75 161077.0 32800.0 0.85 234166.0 87817.011183049 1.68022666077354 2.4679 0.9613 799 BSPBio_001960 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B23 mock treatment 152256.0 -5000.0 -0.13 124773.0 -3480.0 -0.1 128739.0 -17609.988816951 -0.459619033707538 -0.3977 -0.8155 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 B24 mock treatment 193632.0 36400.0 0.82 139099.0 10800.0 0.3 210377.0 64028.011183049 1.3028559725086 1.3985 0.8923 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C01 mock treatment 167987.0 10700.0 0.26 118572.0 -9690.0 -0.29 142855.0 -3493.98881695099 -0.0869088715850442 -0.069 -0.1727 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C02 mock treatment 178156.0 20900.0 0.49 122514.0 -5740.0 -0.17 141815.0 -4533.98881695099 -0.11316858377544 0.1192 0.2245 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C03 compound treatment 152867.0 -4390.0 -0.11 117681.0 -10600.0 -0.32 142408.0 -3940.98881695099 -0.0981732215334991 -0.3054 -0.8666 3172713 BSPBio_001961 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C04 compound treatment 171037.0 13800.0 0.33 129907.0 1650.0 0.05 153071.0 6722.01118304901 0.161722842610183 0.3112 0.8403 697 BSPBio_001962 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C05 compound treatment 187502.0 30200.0 0.69 126284.0 -1970.0 -0.06 153196.0 6847.01118304901 0.164664245695915 0.4606 0.6464 759 BSPBio_001963 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C06 compound treatment 148541.0 -8720.0 -0.22 128419.0 161.0 0.0 159605.0 13256.011183049 0.312389290241134 0.0541 0.1407 1001324 BSPBio_001964 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C07 compound treatment 177713.0 20500.0 0.48 124647.0 -3610.0 -0.11 152341.0 5992.01118304901 0.144497928830555 0.2994 0.584 712 BSPBio_001965 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C08 compound treatment 188482.0 31200.0 0.71 137517.0 9260.0 0.26 171886.0 25537.011183049 0.579539853490588 0.8952 0.9388 1000036 BSPBio_001966 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C09 compound treatment 176618.0 19400.0 0.46 137670.0 9410.0 0.26 158266.0 11917.011183049 0.282017711983543 0.5784 0.968 3177463 BSPBio_001967 CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C10 compound treatment 200709.0 43400.0 0.96 171764.0 43500.0 1.09 169255.0 22906.011183049 0.523979314200221 1.4828 0.9627 2069266 BSPBio_001968 CNC(C)[C@H](O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C11 compound treatment 165120.0 7860.0 0.19 129502.0 1240.0 0.04 153960.0 7611.01118304901 0.182591101731042 0.2367 0.8866 981 BSPBio_001969 CCCCCCCCCCCCCCCC[n+]1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C12 compound treatment 152562.0 -4700.0 -0.12 138847.0 10600.0 0.3 156495.0 10146.011183049 0.241452657240708 0.2415 0.6039 3174481 BSPBio_001970 CNC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C13 compound treatment 161196.0 3940.0 0.1 108548.0 -19700.0 -0.62 128255.0 -18093.988816951 -0.473052642392814 -0.5738 -0.7318 1295 BSPBio_001971 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C14 compound treatment 146815.0 -10400.0 -0.27 115462.0 -12800.0 -0.39 140481.0 -5867.98881695099 -0.147119650605692 -0.4656 -0.9381 1000136 BSPBio_001972 CC12CCC3C(=CCc4cc(O)ccc34)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C15 compound treatment 230743.0 73500.0 1.5 130648.0 2390.0 0.07 241513.0 95164.011183049 1.78791901412314 1.9376 0.83 2550 BSPBio_001973 O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C16 compound treatment 170185.0 12900.0 0.31 135980.0 7720.0 0.22 149990.0 3641.01118304901 0.0884715262910025 0.3559 0.9145 1400 BSPBio_001974 CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C17 compound treatment 150632.0 -6630.0 -0.17 126826.0 -1430.0 -0.04 132887.0 -13461.988816951 -0.346332756805721 -0.3215 -0.8297 3059437 BSPBio_001975 OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C18 compound treatment 142889.0 -14400.0 -0.37 139691.0 11400.0 0.32 158770.0 12421.011183049 0.29347951957883 0.1367 0.2387 3058614 BSPBio_001976 C[C@@H](CO)NC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C19 compound treatment 181292.0 24000.0 0.56 131627.0 3370.0 0.1 156061.0 9712.01118304901 0.231442429613648 0.5119 0.836 1360 BSPBio_001977 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C20 compound treatment 163861.0 6600.0 0.16 128487.0 229.0 0.01 154185.0 7836.01118304901 0.187853960537448 0.2055 0.8294 1363 BSPBio_001978 CCOC(=O)CCC(=O)O[C@@H]1[C@H](C[C@@H](C)O[C@H]1O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C21 compound treatment 190592.0 33300.0 0.75 140995.0 12700.0 0.35 183400.0 37051.011183049 0.812731223612011 1.1088 0.9526 2554 BSPBio_001979 C[C@H]1[C@H]2CCC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C22 compound treatment 176136.0 18900.0 0.45 153346.0 25100.0 0.67 158775.0 12426.011183049 0.293593046458425 0.811 0.9506 3173471 BSPBio_001980 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C23 mock treatment 159527.0 2270.0 0.06 129449.0 1190.0 0.03 155600.0 9251.01118304901 0.220779267873683 0.1798 0.7802 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 C24 mock treatment 159197.0 1940.0 0.05 138373.0 10100.0 0.28 161248.0 14899.011183049 0.349310557691823 0.3927 0.8688 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D01 mock treatment 134553.0 -22700.0 -0.61 125533.0 -2720.0 -0.08 139988.0 -6360.98881695099 -0.159743752837298 -0.4898 -0.7721 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D02 mock treatment 158483.0 1220.0 0.03 125522.0 -2740.0 -0.08 138545.0 -7803.98881695099 -0.19693569158921 -0.1425 -0.6633 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D03 compound treatment 173238.0 16000.0 0.38 137985.0 9730.0 0.27 163353.0 17004.011183049 0.396066206431302 0.6054 0.9879 1116 BSPBio_001981 S=c1[nH]cnc2nc[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D04 compound treatment 139595.0 -17700.0 -0.47 116802.0 -11500.0 -0.35 132866.0 -13482.988816951 -0.34689811358268 -0.6698 -0.9897 368 BSPBio_001982 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D05 compound treatment 181282.0 24000.0 0.56 131492.0 3230.0 0.09 167156.0 20807.011183049 0.479015176588586 0.6525 0.8799 1252 BSPBio_001983 CC(C)NCC(O)c1cc(O)cc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D06 compound treatment 169446.0 12200.0 0.29 135314.0 7060.0 0.2 137602.0 -8746.98881695099 -0.221437069888383 0.1566 0.3745 1228 BSPBio_001984 CC[Hg]Sc1ccccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D07 compound treatment 172516.0 15300.0 0.36 124268.0 -3990.0 -0.12 145092.0 -1256.98881695099 -0.0310356219801323 0.1241 0.3238 1094620 BSPBio_001985 CC(C[N+](C)(C)C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D08 compound treatment 159367.0 2110.0 0.05 125741.0 -2520.0 -0.07 150433.0 4084.01118304901 0.0990936791885189 0.0448 0.3339 1223 BSPBio_001986 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D09 compound treatment 189738.0 32500.0 0.74 140688.0 12400.0 0.34 159977.0 13628.011183049 0.320782000660132 0.8099 0.9258 762 BSPBio_001987 COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D10 compound treatment 181241.0 24000.0 0.56 141578.0 13300.0 0.37 157985.0 11636.011183049 0.275611524907758 0.6936 0.9597 1044 BSPBio_001988 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D11 compound treatment 178492.0 21200.0 0.5 140591.0 12300.0 0.34 176628.0 30279.011183049 0.677497767708718 0.8759 0.9652 842 BSPBio_001989 Cn1cc[nH]c1=S 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D12 compound treatment 162921.0 5660.0 0.14 137835.0 9580.0 0.27 156807.0 10458.011183049 0.248631993526072 0.3786 0.9676 1374 BSPBio_001990 Oc1c(Br)cc(Br)c2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D13 compound treatment 164472.0 7210.0 0.18 126330.0 -1930.0 -0.06 143031.0 -3317.98881695099 -0.0824828672445773 0.0215 0.106 1062 BSPBio_001991 COc1ccccc1OCC(O)COC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D14 compound treatment 157049.0 -212.0 -0.01 123292.0 -4970.0 -0.15 135949.0 -10399.988816951 -0.264765997633357 -0.2407 -0.7949 1096 BSPBio_001992 C[N+](C)(C)CC(O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D15 compound treatment 186684.0 29400.0 0.67 149525.0 21300.0 0.57 158587.0 12238.011183049 0.289321984399021 0.8862 0.953 1000064 BSPBio_001993 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D16 compound treatment 145963.0 -11300.0 -0.29 117921.0 -10300.0 -0.31 141201.0 -5147.98881695099 -0.128757619158229 -0.4231 -0.9479 1056 BSPBio_001994 Nc1nc2nc[nH]c2c(=S)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D17 compound treatment 157739.0 478.0 0.01 122347.0 -5910.0 -0.18 146710.0 361.011183049006 0.00886627737764611 -0.0893 -0.5071 3058468 BSPBio_001995 COc1ccc(OC)c(c1)C(O)C(C)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D18 compound treatment 190241.0 33000.0 0.75 130205.0 1950.0 0.06 165630.0 19281.011183049 0.445963008667627 0.7215 0.8271 BSPBio_001996 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D19 compound treatment 170580.0 13300.0 0.32 129410.0 1150.0 0.03 150897.0 4548.01118304901 0.110186808537198 0.2672 0.7872 1362 BSPBio_001997 COc1c2occc2cc3ccc(=O)oc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D20 compound treatment 129186.0 -28100.0 -0.77 84690.0 -43600.0 -1.51 101585.0 -44763.988816951 -1.29162705101405 -2.0617 -0.9671 1106 BSPBio_001998 CCC(=O)c1c(O)cc(O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D21 compound treatment 178004.0 20700.0 0.49 142537.0 14300.0 0.39 151971.0 5622.01118304901 0.135736641005397 0.5865 0.9159 1009 BSPBio_001999 C[N+]1(C)C2CC(CC1C3OC32)OC(=O)[C@@H](CO)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D22 compound treatment 190288.0 33000.0 0.75 140195.0 11900.0 0.33 159833.0 13484.011183049 0.317535524016674 0.8071 0.9189 1000109 BSPBio_002000 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D23 mock treatment 167534.0 10300.0 0.25 135539.0 7280.0 0.21 153131.0 6782.01118304901 0.163135009744126 0.3564 0.986 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 D24 mock treatment 166696.0 9440.0 0.23 137953.0 9700.0 0.27 156023.0 9674.01118304901 0.230564648024938 0.422 0.9967 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E01 mock treatment 118401.0 -38900.0 -1.1 113861.0 -14400.0 -0.44 120750.0 -25598.988816951 -0.687371737826053 -1.2873 -0.9392 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E02 mock treatment 121143.0 -36100.0 -1.01 123489.0 -4770.0 -0.14 139376.0 -6972.98881695099 -0.175473335280059 -0.7676 -0.7396 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E03 compound treatment 143500.0 -13800.0 -0.36 135270.0 7010.0 0.2 139263.0 -7085.98881695099 -0.178384744455486 -0.1954 -0.4373 1000114 BSPBio_002001 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E04 compound treatment 140992.0 -16300.0 -0.43 130776.0 2520.0 0.07 145209.0 -1139.98881695099 -0.028135993917602 -0.221 -0.5091 1224 BSPBio_002002 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1OC(=O)CCC5CCCC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E05 compound treatment 132686.0 -24600.0 -0.66 123973.0 -4280.0 -0.13 135544.0 -10804.988816951 -0.275456587832617 -0.6147 -0.8434 1282 BSPBio_002003 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E06 compound treatment 158658.0 1400.0 0.03 127537.0 -721.0 -0.02 151324.0 4975.01118304901 0.120366056039063 0.0774 0.6095 1468 BSPBio_002004 CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E07 compound treatment 172245.0 15000.0 0.36 136983.0 8730.0 0.25 161018.0 14669.011183049 0.344164758002867 0.5467 0.9877 3057880 BSPBio_002005 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E08 compound treatment 146439.0 -10800.0 -0.28 120671.0 -7590.0 -0.23 147038.0 689.011183049006 0.0169036538958646 -0.2823 -0.7841 1216 BSPBio_002006 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2C[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E09 compound treatment 162527.0 5270.0 0.13 132125.0 3870.0 0.11 145439.0 -909.988816950994 -0.022442380069283 0.1256 0.7316 1396 BSPBio_002007 Cc1cc(O)cc(C)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E10 compound treatment 191238.0 34000.0 0.77 135583.0 7330.0 0.21 152229.0 5880.01118304901 0.141848059912393 0.6449 0.798 3058535 BSPBio_002008 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E11 compound treatment 179128.0 21900.0 0.51 140493.0 12200.0 0.34 151812.0 5463.01118304901 0.131965252370237 0.5675 0.9038 2069230 BSPBio_002009 CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E12 compound treatment 209677.0 52400.0 1.13 137452.0 9190.0 0.26 152951.0 6602.01118304901 0.158896880629347 0.892 0.7637 1485 BSPBio_002010 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E13 compound treatment 115640.0 -41600.0 -1.19 114697.0 -13600.0 -0.41 122055.0 -24293.988816951 -0.649272978895069 -1.3015 -0.9179 436 BSPBio_002011 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E14 compound treatment 135698.0 -21600.0 -0.58 150221.0 22000.0 0.59 153241.0 6892.01118304901 0.165722575006535 0.1034 0.123 1176 BSPBio_002012 CC[C@@H](CO)NCCN[C@@H](CC)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E15 compound treatment 136324.0 -20900.0 -0.56 133470.0 5210.0 0.15 141335.0 -5013.98881695099 -0.125349994974002 -0.3088 -0.5227 1132 BSPBio_002013 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E16 compound treatment 150674.0 -6590.0 -0.17 137602.0 9340.0 0.26 153093.0 6744.01118304901 0.162240700194676 0.1482 0.4223 1139 BSPBio_002014 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@]1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E17 compound treatment 153388.0 -3870.0 -0.1 130320.0 2060.0 0.06 197209.0 50860.011183049 1.07274719541733 0.5972 0.5536 901 BSPBio_002015 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E18 compound treatment 165560.0 8300.0 0.2 129694.0 1440.0 0.04 158535.0 12186.011183049 0.288139736888629 0.3069 0.8662 803 BSPBio_002016 CCc1cc(ccn1)C(=S)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E19 compound treatment 167571.0 10300.0 0.25 140752.0 12500.0 0.35 159567.0 13218.011183049 0.311530871099255 0.5239 0.9913 1332 BSPBio_002017 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E20 compound treatment 154254.0 -3010.0 -0.08 145484.0 17200.0 0.47 161328.0 14979.011183049 0.351098676330258 0.4302 0.7275 727 BSPBio_002018 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E21 compound treatment 165118.0 7860.0 0.19 132287.0 4030.0 0.12 149879.0 3530.01118304901 0.0858052201287067 0.2266 0.9467 1480 BSPBio_002019 Clc1ccc2oc(=O)[nH]c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E22 compound treatment 163601.0 6340.0 0.16 137504.0 9250.0 0.26 149239.0 2890.01118304901 0.0703944629521118 0.28 0.9022 3177451 BSPBio_002020 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E23 mock treatment 169253.0 12000.0 0.29 135810.0 7550.0 0.21 149618.0 3269.01118304901 0.0795282400000166 0.3356 0.9132 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 E24 mock treatment 196402.0 39100.0 0.87 127501.0 -757.0 -0.02 152852.0 6503.01118304901 0.15656382665824 0.5814 0.6557 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F01 mock treatment 156535.0 -726.0 -0.02 111071.0 -17200.0 -0.53 131694.0 -14654.988816951 -0.378580890896279 -0.5369 -0.8207 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F02 mock treatment 136618.0 -20600.0 -0.55 116320.0 -11900.0 -0.36 128862.0 -17486.988816951 -0.456212388147968 -0.7901 -0.9863 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F03 compound treatment 151851.0 -5410.0 -0.14 128684.0 426.0 0.01 135731.0 -10617.988816951 -0.270516765317209 -0.2283 -0.7519 800 BSPBio_002021 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F04 compound treatment 127868.0 -29400.0 -0.81 100979.0 -27300.0 -0.88 112902.0 -33446.988816951 -0.92431954181463 -1.5082 -0.9984 972 BSPBio_002022 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\CCN4CCN(C)CC4)/c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F05 compound treatment 158958.0 1700.0 0.04 144668.0 16400.0 0.45 135583.0 -10765.988816951 -0.274425836670416 0.125 0.2369 991 BSPBio_002023 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F06 compound treatment 145219.0 -12000.0 -0.31 140825.0 12600.0 0.35 124308.0 -22040.988816951 -0.584334402011352 -0.3162 -0.4226 1444 BSPBio_002024 C1CN=C(N1)C2CCCc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F07 compound treatment 133112.0 -24100.0 -0.65 133640.0 5380.0 0.15 143289.0 -3059.98881695099 -0.0760040891448442 -0.331 -0.4922 1234 BSPBio_002025 C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F08 compound treatment 151820.0 -5440.0 -0.14 132136.0 3880.0 0.11 137209.0 -9139.98881695099 -0.231694438091368 -0.1494 -0.5123 1000116 BSPBio_002026 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F09 compound treatment 165935.0 8670.0 0.21 147322.0 19100.0 0.52 157810.0 11461.011183049 0.271616182011507 0.5768 0.9295 734 BSPBio_002027 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F10 compound treatment 266655.0 109000.0 2.05 154775.0 26500.0 0.7 251435.0 105086.011183049 1.9273950065536 2.7016 0.9314 1256 BSPBio_002028 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F11 compound treatment 159439.0 2180.0 0.05 137880.0 9620.0 0.27 125895.0 -20453.988816951 -0.539215857087056 -0.1245 -0.2057 3173081 BSPBio_002029 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F12 compound treatment 168008.0 10700.0 0.26 137595.0 9340.0 0.26 163376.0 17027.011183049 0.396573719671375 0.53 0.9788 731 BSPBio_002030 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F13 compound treatment 157929.0 668.0 0.02 113144.0 -15100.0 -0.47 128037.0 -18311.988816951 -0.479118258792462 -0.5355 -0.8018 683 BSPBio_002031 Cc1ncc([N+](=O)[O-])n1CCO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F14 compound treatment 139660.0 -17600.0 -0.46 113941.0 -14300.0 -0.44 130381.0 -15967.988816951 -0.414382603663417 -0.7607 -0.9989 816 BSPBio_002032 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F15 compound treatment 161423.0 4160.0 0.1 115983.0 -12300.0 -0.37 143875.0 -2473.98881695099 -0.0613298432254103 -0.1918 -0.4892 814 BSPBio_002033 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F16 compound treatment 130687.0 -26600.0 -0.72 98707.0 -29600.0 -0.96 129338.0 -17010.988816951 -0.443056590543278 -1.2295 -0.9577 2060475 BSPBio_002034 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F17 compound treatment 167120.0 9860.0 0.24 127845.0 -413.0 -0.01 134192.0 -12156.988816951 -0.311359915981478 -0.0488 -0.1244 1077 BSPBio_002035 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F18 compound treatment 941495.0 784000.0 5.95 687235.0 559000.0 5.4 759133.0 612784.011183049 5.14549910903128 9.5241 0.9981 3177389 BSPBio_002036 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F19 compound treatment 145811.0 -11400.0 -0.3 136720.0 8460.0 0.24 174372.0 28023.011183049 0.631238899493958 0.331 0.4494 82 BSPBio_002037 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F20 compound treatment 149980.0 -7280.0 -0.19 126367.0 -1890.0 -0.06 135074.0 -11274.988816951 -0.287900096744594 -0.3054 -0.8799 1533 BSPBio_002038 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F21 compound treatment 174850.0 17600.0 0.42 133759.0 5500.0 0.16 152339.0 5990.01118304901 0.144450626445895 0.4142 0.8855 1000139 BSPBio_002039 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F22 compound treatment 185102.0 27800.0 0.64 161607.0 33300.0 0.86 188503.0 42154.011183049 0.911192570154811 1.3928 0.9895 753 BSPBio_002040 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F23 mock treatment 156250.0 -1010.0 -0.03 130062.0 1800.0 0.05 135472.0 -10876.988816951 -0.277360234825565 -0.1447 -0.5107 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 F24 mock treatment 162663.0 5400.0 0.13 129914.0 1660.0 0.05 155562.0 9213.01118304901 0.219898917580966 0.2311 0.8848 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G01 mock treatment 190623.0 33400.0 0.76 128203.0 -54.7 0.0 180051.0 33702.011183049 0.746521389754156 0.8663 0.8156 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G02 mock treatment 150954.0 -6310.0 -0.16 185554.0 57300.0 1.37 132965.0 -13383.988816951 -0.34423357755412 0.5004 0.3516 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G03 compound treatment 155477.0 -1780.0 -0.04 124265.0 -3990.0 -0.12 152094.0 5745.01118304901 0.138651487741788 -0.0137 -0.0732 1309 BSPBio_002041 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G04 compound treatment 179866.0 22600.0 0.53 94599.0 -33700.0 -1.12 156949.0 10600.011183049 0.251894829061993 -0.1959 -0.1552 945 BSPBio_002042 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G05 compound treatment 149716.0 -7540.0 -0.19 118372.0 -9890.0 -0.3 125372.0 -20976.988816951 -0.554028531169339 -0.6031 -0.9167 956 BSPBio_002043 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G06 compound treatment 144201.0 -13100.0 -0.34 135981.0 7720.0 0.22 166380.0 20031.011183049 0.462246025491025 0.1968 0.3208 3177453 BSPBio_002044 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G07 compound treatment 176325.0 19100.0 0.45 127054.0 -1200.0 -0.04 151827.0 5478.01118304901 0.132321208459593 0.3156 0.6718 927 BSPBio_002045 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G08 compound treatment 181115.0 23900.0 0.55 127430.0 -828.0 -0.02 159345.0 12996.011183049 0.306511815245054 0.4833 0.7621 694 BSPBio_002046 C[C@H]1CC2C3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)C4(C)C=CC(=O)C=C14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G09 compound treatment 160113.0 2850.0 0.07 124988.0 -3270.0 -0.1 137240.0 -9108.98881695099 -0.230884338658769 -0.1481 -0.5698 1303 BSPBio_002047 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G10 compound treatment 143393.0 -13900.0 -0.36 134651.0 6390.0 0.18 147390.0 1041.01118304901 0.0255099647715441 -0.0892 -0.2202 720 BSPBio_002048 Fc1c[nH]c(=O)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G11 compound treatment 166459.0 9200.0 0.22 131837.0 3580.0 0.1 157867.0 11518.011183049 0.272918005402437 0.3456 0.9413 1090 BSPBio_002049 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G12 compound treatment 189173.0 31900.0 0.73 146691.0 18400.0 0.5 181468.0 35119.011183049 0.774692722827232 1.1552 0.9844 1000135 BSPBio_002050 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G13 compound treatment 151283.0 -5980.0 -0.15 104939.0 -23300.0 -0.74 142218.0 -4130.98881695099 -0.102971357294676 -0.5754 -0.753 877 BSPBio_002051 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G14 compound treatment 149120.0 -8140.0 -0.21 119538.0 -8720.0 -0.26 135478.0 -10870.988816951 -0.277201561799373 -0.4313 -0.993 3043753 BSPBio_002052 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G15 compound treatment 177081.0 19800.0 0.47 123994.0 -4260.0 -0.13 148722.0 2373.01118304901 0.0578986401231632 0.23 0.4729 1088 BSPBio_002053 CCN(CC)CCOc1ccc(cc1)/C(=C(\Cl)/c2ccccc2)/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G16 compound treatment 170617.0 13400.0 0.32 87766.0 -40500.0 -1.39 157942.0 11593.011183049 0.274630219692774 -0.4574 -0.3155 1188 BSPBio_002054 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G17 compound treatment 171566.0 14300.0 0.34 125465.0 -2790.0 -0.08 137222.0 -9126.98881695099 -0.231354698218714 0.0165 0.0393 448 BSPBio_002055 Clc1cccc(Cl)c1N=C2NCCN2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G18 compound treatment 134115.0 -23100.0 -0.62 133521.0 5260.0 0.15 165392.0 19043.011183049 0.440780220341867 -0.0178 -0.0229 742 BSPBio_002056 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4/C(=C(/CCC=C(C)C)\C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G19 compound treatment 174634.0 17400.0 0.41 131993.0 3740.0 0.11 160007.0 13658.011183049 0.32145798245854 0.4849 0.9097 1272 BSPBio_002057 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G20 compound treatment 167421.0 10200.0 0.25 127498.0 -760.0 -0.02 151568.0 5219.01118304901 0.12617020786126 0.202 0.7287 1257 BSPBio_002058 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G21 compound treatment 137274.0 -20000.0 -0.53 137075.0 8820.0 0.25 134152.0 -12196.988816951 -0.312427222104349 -0.3439 -0.5179 1337 BSPBio_002059 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G22 compound treatment 178552.0 21300.0 0.5 139028.0 10800.0 0.3 161811.0 15462.011183049 0.361875579565539 0.6704 0.9778 796 BSPBio_002060 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G23 mock treatment 148982.0 -8280.0 -0.21 128563.0 305.0 0.01 141739.0 -4609.98881695099 -0.115094707187706 -0.1837 -0.7612 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 G24 mock treatment 151381.0 -5880.0 -0.15 147843.0 19600.0 0.53 170727.0 24378.011183049 0.555172934648998 0.5402 0.691 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H01 mock treatment 149983.0 -7280.0 -0.19 129874.0 1620.0 0.05 146138.0 -210.988816950994 -0.00519152133161147 -0.0833 -0.4348 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H02 mock treatment 159644.0 2380.0 0.06 129117.0 859.0 0.02 140333.0 -6015.98881695099 -0.150905056089644 -0.0387 -0.2361 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H03 compound treatment 196482.0 39200.0 0.87 145917.0 17700.0 0.48 184691.0 38342.011183049 0.837913680674158 1.2661 0.9718 1000108 BSPBio_002061 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H04 compound treatment 164697.0 7440.0 0.18 117775.0 -10500.0 -0.32 142671.0 -3677.98881695099 -0.0915415962204271 -0.131 -0.3481 1552436 BSPBio_002062 COc1ccc(cc1)c2cc(=O)c3cc(OC)ccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H05 compound treatment 178961.0 21700.0 0.51 120158.0 -8100.0 -0.24 159768.0 13419.011183049 0.316069143367119 0.3356 0.5201 3173600 BSPBio_002063 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H06 compound treatment 174568.0 17300.0 0.41 132105.0 3850.0 0.11 148743.0 2394.01118304901 0.0584070258229564 0.334 0.7794 1011559 BSPBio_002064 Cc1cc(=O)oc2cc(O)c(O)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H07 compound treatment 175100.0 17800.0 0.42 136784.0 8530.0 0.24 151585.0 5236.01118304901 0.126574255862766 0.4552 0.9074 1083 BSPBio_002065 C(C1=NCCN1)c2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H08 compound treatment 175550.0 18300.0 0.43 138491.0 10200.0 0.29 164497.0 18148.011183049 0.421222452296702 0.6579 0.985 743 BSPBio_002066 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H09 compound treatment 194905.0 37600.0 0.84 136201.0 7940.0 0.22 155686.0 9337.01118304901 0.222770856231686 0.7444 0.8272 890 BSPBio_002067 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H10 compound treatment 181819.0 24600.0 0.57 146799.0 18500.0 0.5 157919.0 11570.011183049 0.274105226534686 0.7779 0.9624 965 BSPBio_002068 C(C1=NCCN1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H11 compound treatment 169813.0 12600.0 0.3 134919.0 6660.0 0.19 161782.0 15433.011183049 0.36122943084081 0.4916 0.9696 1300 BSPBio_002069 OC(=O)c1cccnc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H12 compound treatment 180517.0 23300.0 0.54 148947.0 20700.0 0.56 166414.0 20065.011183049 0.462982421234387 0.9019 0.9969 679 BSPBio_002070 CC(=O)Nc1cc(ccc1O)[As](=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H13 compound treatment 160350.0 3090.0 0.08 220862.0 92600.0 2.0 139427.0 -6921.98881695099 -0.174160061802124 1.0995 0.5467 110 BSPBio_002071 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H14 compound treatment 137772.0 -19500.0 -0.52 120949.0 -7310.0 -0.22 133190.0 -13158.988816951 -0.338184578645214 -0.6196 -0.9458 1030891 BSPBio_002072 Cc1cc(=O)oc2c(O)c(O)ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H15 compound treatment 200943.0 43700.0 0.96 139010.0 10800.0 0.3 168642.0 22293.011183049 0.510906967731127 1.0236 0.906 3173466 BSPBio_002073 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H16 compound treatment 149206.0 -8050.0 -0.21 117160.0 -11100.0 -0.34 133805.0 -12543.988816951 -0.32169842494997 -0.4987 -0.9801 1499608 BSPBio_002074 COc1ccc2c(=O)cc(oc2c1)c3ccccc3OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H17 compound treatment 174967.0 17700.0 0.42 133209.0 4950.0 0.14 150024.0 3675.01118304901 0.0892878494625087 0.375 0.8312 3172716 BSPBio_002075 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H18 compound treatment 182119.0 24900.0 0.58 144229.0 16000.0 0.44 143276.0 -3072.98881695099 -0.076330273864156 0.5413 0.7439 892 BSPBio_002076 C[n+]1c2cc(N)ccc2cc3ccc(N)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H19 compound treatment 181941.0 24700.0 0.57 128407.0 149.0 0.0 137088.0 -9260.98881695099 -0.234858071243525 0.1975 0.3191 1406 BSPBio_002077 NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H20 compound treatment 163890.0 6630.0 0.16 129742.0 1480.0 0.04 139637.0 -6711.98881695099 -0.168757212198564 0.0209 0.0878 198 BSPBio_002078 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H21 compound treatment 180223.0 23000.0 0.54 134500.0 6240.0 0.18 142417.0 -3931.98881695099 -0.0979460919504548 0.3547 0.6199 879 BSPBio_002079 NC[C@H](O)c1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H22 compound treatment 171626.0 14400.0 0.34 144267.0 16000.0 0.44 159815.0 13466.011183049 0.317129509013675 0.6344 0.99 1064 BSPBio_002080 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H23 mock treatment 171538.0 14300.0 0.34 141928.0 13700.0 0.38 152481.0 6132.01118304901 0.147807587668173 0.5003 0.9441 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 H24 mock treatment 165986.0 8730.0 0.21 147365.0 19100.0 0.52 159109.0 12760.011183049 0.301168588058879 0.5952 0.9368 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I01 mock treatment 121630.0 -35600.0 -1.0 117691.0 -10600.0 -0.32 128105.0 -18243.988816951 -0.477225233481306 -1.036 -0.8999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I02 mock treatment 123393.0 -33900.0 -0.94 128351.0 93.3 0.0 135516.0 -10832.988816951 -0.276196783706074 -0.7021 -0.7148 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I03 compound treatment 132448.0 -24800.0 -0.67 119346.0 -8910.0 -0.27 134792.0 -11556.988816951 -0.295385435326478 -0.7118 -0.9132 820 BSPBio_002081 Oc1ccc(Cl)c2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I04 compound treatment 147070.0 -10200.0 -0.26 126423.0 -1830.0 -0.05 143826.0 -2522.98881695099 -0.0625546890270121 -0.2185 -0.7947 3172720 BSPBio_002082 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I05 compound treatment 163477.0 6220.0 0.15 127744.0 -514.0 -0.01 138569.0 -7779.98881695099 -0.196314151157554 -0.0341 -0.1371 1352 BSPBio_002083 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I06 compound treatment 330586.0 173000.0 2.84 241447.0 113000.0 2.32 298607.0 152258.011183049 2.51010580954076 4.4289 0.9964 704 BSPBio_002084 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I07 compound treatment 160147.0 2890.0 0.07 132399.0 4140.0 0.12 154385.0 8036.01118304901 0.192525723431041 0.2207 0.9312 1111 BSPBio_002085 CCC(C)C1NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I08 compound treatment 143099.0 -14200.0 -0.37 131699.0 3440.0 0.1 143296.0 -3052.98881695099 -0.0758284628716736 -0.2 -0.5134 906 BSPBio_002086 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I09 compound treatment 175475.0 18200.0 0.43 139184.0 10900.0 0.3 154343.0 7994.01118304901 0.191545147080529 0.535 0.9536 682 BSPBio_002087 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I10 compound treatment 173434.0 16200.0 0.38 137558.0 9300.0 0.26 145175.0 -1173.98881695099 -0.0289783904913127 0.3559 0.7644 896 BSPBio_002088 COc1ccccc1OCC(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I11 compound treatment 171401.0 14100.0 0.34 132176.0 3920.0 0.11 154213.0 7864.01118304901 0.188508365908247 0.3688 0.915 2060358 BSPBio_002089 C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@]31CC[C@@](CO)(CCO)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I12 compound treatment 164459.0 7200.0 0.18 133836.0 5580.0 0.16 158761.0 12412.011183049 0.293275162222786 0.3623 0.9614 3044526 BSPBio_002090 NC(=N)N/N=C\c1c(Cl)cccc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I13 compound treatment 120303.0 -37000.0 -1.04 110753.0 -17500.0 -0.54 129365.0 -16983.988816951 -0.442311672040174 -1.1696 -0.9327 964 BSPBio_002091 CN(C)N=Nc1[nH]cnc1C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I14 compound treatment 128224.0 -29000.0 -0.8 124767.0 -3490.0 -0.1 135796.0 -10552.988816951 -0.268801191530256 -0.6735 -0.7965 3055 BSPBio_002092 NC(=N)NCCN1CCCCCCC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I15 compound treatment 151138.0 -6120.0 -0.16 139000.0 10700.0 0.3 154676.0 8327.01118304901 0.199312516838308 0.1983 0.5056 1446 BSPBio_002093 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I16 compound treatment 174983.0 17700.0 0.42 165090.0 36800.0 0.94 173402.0 27053.011183049 0.611157930003683 1.1378 0.9504 1290 BSPBio_002094 OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I17 compound treatment 167371.0 10100.0 0.24 111114.0 -17100.0 -0.53 127092.0 -19256.988816951 -0.505519824765228 -0.4577 -0.5917 1000807 BSPBio_002095 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I18 compound treatment 168237.0 11000.0 0.26 133710.0 5450.0 0.16 167930.0 21581.011183049 0.49566231469059 0.5287 0.9068 1261 BSPBio_002096 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I19 compound treatment 156065.0 -1200.0 -0.03 128628.0 370.0 0.01 156664.0 10315.011183049 0.245343221511363 0.1306 0.5278 1221 BSPBio_002097 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I20 compound treatment 152848.0 -4410.0 -0.11 134092.0 5830.0 0.17 141523.0 -4825.98881695099 -0.120574290144299 -0.0383 -0.1643 3173079 BSPBio_002098 CC1(C)N[C@@H](C(=O)N1C2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I21 compound treatment 172664.0 15400.0 0.37 151188.0 22900.0 0.61 159078.0 12729.011183049 0.300466136397261 0.7393 0.9538 894 BSPBio_002099 ClCCN(CCCl)P1(=O)NCCCO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I22 compound treatment 176695.0 19400.0 0.46 141605.0 13300.0 0.37 153276.0 6927.01118304901 0.166545509419347 0.5734 0.9385 1238 BSPBio_002100 Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I23 mock treatment 156876.0 -385.0 -0.01 132918.0 4660.0 0.13 151612.0 5263.01118304901 0.127215888312816 0.1447 0.7851 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 I24 mock treatment 152478.0 -4780.0 -0.12 136194.0 7940.0 0.22 148783.0 2434.01118304901 0.0593751875199938 0.0935 0.3581 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J01 mock treatment 143676.0 -13600.0 -0.35 113669.0 -14600.0 -0.45 135409.0 -10939.988816951 -0.279026694521 -0.6238 -0.9821 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J02 mock treatment 137563.0 -19700.0 -0.52 110888.0 -17400.0 -0.54 128421.0 -17927.988816951 -0.468440101065995 -0.8837 -0.9982 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J03 compound treatment 155784.0 -1480.0 -0.04 122388.0 -5870.0 -0.17 140110.0 -6238.98881695099 -0.156615844789013 -0.2124 -0.8954 1169 BSPBio_002101 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J04 compound treatment 142363.0 -14900.0 -0.39 98191.0 -30100.0 -0.98 130808.0 -15540.988816951 -0.402703654470406 -1.0254 -0.9056 2060323 BSPBio_002102 COc1ccccc1c2cc(=O)c3c(OC)cccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J05 compound treatment 179335.0 22100.0 0.52 125071.0 -3190.0 -0.09 158450.0 12101.011183049 0.286206385660276 0.4091 0.6848 1000107 BSPBio_002103 CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J06 compound treatment 220818.0 63600.0 1.33 156165.0 27900.0 0.73 230648.0 84299.011183049 1.62725829530406 2.1306 0.9573 1184 BSPBio_002104 Nc1ncnc2n(cnc12)C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J07 compound treatment 137529.0 -19700.0 -0.52 117691.0 -10600.0 -0.32 135184.0 -11164.988816951 -0.284984199631761 -0.6513 -0.9629 1115 BSPBio_002105 C[C@@]12CCC3C(CCC4=C3CCC(=O)C4)C2CC[C@@]1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J08 compound treatment 158531.0 1270.0 0.03 124924.0 -3330.0 -0.1 138645.0 -7703.98881695099 -0.194346604253229 -0.1506 -0.6846 865 BSPBio_002106 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J09 compound treatment 166943.0 9680.0 0.23 136170.0 7910.0 0.22 155566.0 9217.01118304901 0.219991596027089 0.3912 0.9996 747 BSPBio_002107 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J10 compound treatment 182232.0 25000.0 0.58 151549.0 23300.0 0.62 154685.0 8336.01118304901 0.19952221728302 0.8085 0.9263 1081 BSPBio_002108 Cc1c(N)c(=O)n(c2ccccc2)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J11 compound treatment 163370.0 6110.0 0.15 135514.0 7260.0 0.21 153125.0 6776.01118304901 0.162993817432273 0.2989 0.9908 1219 BSPBio_002109 CC[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J12 compound treatment 162319.0 5060.0 0.12 135704.0 7450.0 0.21 152134.0 5785.01118304901 0.139598909182207 0.2737 0.973 830 BSPBio_002110 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J13 compound treatment 129672.0 -27600.0 -0.75 110716.0 -17500.0 -0.55 122936.0 -23412.988816951 -0.62375467397086 -1.1088 -0.9913 809 BSPBio_002111 CNCCC=C1c2ccccc2CCc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J14 compound treatment 142924.0 -14300.0 -0.37 119323.0 -8930.0 -0.27 133104.0 -13244.988816951 -0.340495532122594 -0.5674 -0.9911 763 BSPBio_002112 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J15 compound treatment 164557.0 7300.0 0.18 126650.0 -1610.0 -0.05 139864.0 -6484.98881695099 -0.162925565951996 -0.0184 -0.0748 3177388 BSPBio_002113 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J16 compound treatment 153377.0 -3880.0 -0.1 121424.0 -6830.0 -0.2 144865.0 -1483.98881695099 -0.0366677778826011 -0.1953 -0.8532 1046 BSPBio_002114 CC1C2C(CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]23C)OC61CCC(C)CO6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J17 compound treatment 161227.0 3970.0 0.1 116791.0 -11500.0 -0.35 128462.0 -17886.988816951 -0.467301687218687 -0.4141 -0.7012 905 BSPBio_002115 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J18 compound treatment 222187.0 64900.0 1.35 152389.0 24100.0 0.64 217814.0 71465.011183049 1.42583889148508 1.9755 0.9552 1284 BSPBio_002116 OC(=O)CN(CC(=O)O)Cc1cc2c(c3ccccc3C(=O)O)c4cc(CN(CC(=O)O)CC(=O)O)c(=O)cc4oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J19 compound treatment 145146.0 -12100.0 -0.31 120219.0 -8040.0 -0.24 133257.0 -13091.988816951 -0.336385134091661 -0.5143 -0.9906 770 BSPBio_002117 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J20 compound treatment 164346.0 7090.0 0.17 141894.0 13600.0 0.38 150736.0 4387.01118304901 0.106341448299022 0.3787 0.8851 1028 BSPBio_002118 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J21 compound treatment 139621.0 -17600.0 -0.47 112515.0 -15700.0 -0.49 125665.0 -20683.988816951 -0.545723256011292 -0.864 -0.9977 3173595 BSPBio_002119 C[C@H]1OC(OC/2CC3O[C@@](O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)C(C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J22 compound treatment 182056.0 24800.0 0.58 146089.0 17800.0 0.49 161070.0 14721.011183049 0.345328800445407 0.8116 0.9802 686 BSPBio_002120 C(Nc1ncnc2[nH]cnc12)c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J23 mock treatment 167342.0 10100.0 0.24 135614.0 7360.0 0.21 148348.0 1999.01118304901 0.0488328900754083 0.289 0.8916 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 J24 mock treatment 163782.0 6520.0 0.16 131145.0 2890.0 0.08 155083.0 8734.01118304901 0.208783642808754 0.2605 0.9455 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K01 mock treatment 150266.0 -6990.0 -0.18 107978.0 -20300.0 -0.64 147792.0 1443.01118304901 0.0353145813592333 -0.4504 -0.6798 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K02 mock treatment 156072.0 -1190.0 -0.03 112542.0 -15700.0 -0.48 138783.0 -7565.98881695099 -0.190776533095674 -0.4072 -0.7804 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K03 compound treatment 185994.0 28700.0 0.66 130908.0 2650.0 0.08 176207.0 29858.011183049 0.668912059251548 0.8107 0.8605 760 BSPBio_002121 N[C@@H]1CONC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K04 compound treatment 145208.0 -12100.0 -0.31 93623.0 -34600.0 -1.16 134495.0 -11853.988816951 -0.303284584985023 -1.0227 -0.828 756 BSPBio_002122 CCCCCCc1ccc(O)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K05 compound treatment 165553.0 8290.0 0.2 122070.0 -6190.0 -0.18 137121.0 -9227.98881695099 -0.233995004386983 -0.1248 -0.3471 859 BSPBio_002123 CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K06 compound treatment 201841.0 44600.0 0.98 198195.0 69900.0 1.61 222268.0 75919.011183049 1.49724284839812 2.3605 0.9802 465 BSPBio_002124 NCCc1c[nH]cn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K07 compound treatment 153209.0 -4050.0 -0.1 102401.0 -25900.0 -0.83 133396.0 -12952.988816951 -0.332654607339933 -0.7311 -0.8112 1006 BSPBio_002125 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K08 compound treatment 160076.0 2820.0 0.07 129351.0 1090.0 0.03 144404.0 -1944.98881695099 -0.0481317610919256 0.0307 0.3393 700 BSPBio_002126 CN1C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K09 compound treatment 153135.0 -4130.0 -0.1 131339.0 3080.0 0.09 153537.0 7188.01118304901 0.172676444553825 0.0906 0.4113 1058 BSPBio_002127 C[C@@]12CCC3C(CCC4=Cc5oncc5C[C@]34C)C2CC[C@@]1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K10 compound treatment 176032.0 18800.0 0.44 139095.0 10800.0 0.3 157733.0 11384.011183049 0.269856836722368 0.5861 0.9762 789 BSPBio_002128 C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K11 compound treatment 143218.0 -14000.0 -0.37 118648.0 -9610.0 -0.29 135343.0 -11005.988816951 -0.28077327938125 -0.5405 -0.9925 1186 BSPBio_002129 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K12 compound treatment 178713.0 21500.0 0.5 188341.0 60100.0 1.43 180525.0 34176.011183049 0.755970858819194 1.5497 0.9168 776 BSPBio_002130 NNc1nncc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K13 compound treatment 145531.0 -11700.0 -0.3 113617.0 -14600.0 -0.45 149124.0 2775.01118304901 0.0676185556961525 -0.3958 -0.724 745 BSPBio_002131 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K14 compound treatment 144611.0 -12600.0 -0.33 112809.0 -15400.0 -0.48 130108.0 -16240.988816951 -0.42186770849645 -0.7079 -0.989 931 BSPBio_002132 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K15 compound treatment 182989.0 25700.0 0.6 132899.0 4640.0 0.13 140590.0 -5758.98881695099 -0.144334151769094 0.3367 0.5374 1104 BSPBio_002133 C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K16 compound treatment 173032.0 15800.0 0.38 122972.0 -5290.0 -0.16 132814.0 -13534.988816951 -0.348298397477167 -0.0747 -0.1396 848 BSPBio_002134 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K17 compound treatment 170667.0 13400.0 0.32 131579.0 3320.0 0.1 141185.0 -5163.98881695099 -0.129164703718708 0.1659 0.4619 1451 BSPBio_002135 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K18 compound treatment 189885.0 32600.0 0.74 157257.0 29000.0 0.76 195196.0 48847.011183049 1.0360881263094 1.4642 0.9875 1136 BSPBio_002136 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K19 compound treatment 157549.0 288.0 0.01 106925.0 -21300.0 -0.67 147782.0 1433.01118304901 0.0350709973668428 -0.3642 -0.5403 844 BSPBio_002137 CNCCCN1c2ccccc2CCc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K20 compound treatment 166972.0 9710.0 0.24 136064.0 7810.0 0.22 146066.0 -282.988816950994 -0.00696477558230687 0.2589 0.8034 881 BSPBio_002138 CC12C[C@H](O)C3C(CCC4=CC(=O)CCC34C)C2CC[C@]1(O)C(=O)COP(=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K21 compound treatment 165401.0 8140.0 0.2 129669.0 1410.0 0.04 160604.0 14255.011183049 0.334883733059517 0.3313 0.8467 3172851 BSPBio_002139 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K22 compound treatment 169748.0 12500.0 0.3 143339.0 15100.0 0.41 154661.0 8312.01118304901 0.198962989403909 0.5274 0.9607 1131 BSPBio_002140 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K23 mock treatment 144593.0 -12700.0 -0.33 118136.0 -10100.0 -0.31 137867.0 -8481.98881695099 -0.21453593552809 -0.4899 -0.9852 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 K24 mock treatment 169982.0 12700.0 0.31 148743.0 20500.0 0.55 171887.0 25538.011183049 0.579560804453561 0.8299 0.9684 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L01 mock treatment 144895.0 -12400.0 -0.32 131446.0 3190.0 0.09 136466.0 -9882.98881695099 -0.251161838744704 -0.2773 -0.6644 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L02 mock treatment 154793.0 -2470.0 -0.06 125920.0 -2340.0 -0.07 143094.0 -3254.98881695099 -0.0808998159356917 -0.122 -0.9939 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L03 compound treatment 170954.0 13700.0 0.33 144746.0 16500.0 0.45 154839.0 8490.01118304901 0.20310856473101 0.5668 0.9554 1443 BSPBio_002141 CN(C)CCOC(c1ccccc1)c2ccccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L04 compound treatment 147764.0 -9500.0 -0.24 118466.0 -9790.0 -0.3 122713.0 -23635.988816951 -0.630198626714792 -0.675 -0.9155 1000219 BSPBio_002142 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L05 compound treatment 181995.0 24700.0 0.57 148358.0 20100.0 0.54 141708.0 -4640.98881695099 -0.115880643310675 0.5777 0.7237 3173215 BSPBio_002143 Cc1onc(c1C(=O)NC2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L06 compound treatment 163026.0 5770.0 0.14 132780.0 4520.0 0.13 132174.0 -14174.988816951 -0.365573931215054 -0.0549 -0.1332 2060466 BSPBio_002144 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L07 compound treatment 169877.0 12600.0 0.3 132195.0 3940.0 0.11 148486.0 2137.01118304901 0.0521805753717175 0.2701 0.8248 1181 BSPBio_002145 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L08 compound treatment 170563.0 13300.0 0.32 139271.0 11000.0 0.31 162877.0 16528.011183049 0.385546687313078 0.584 0.9948 2935 BSPBio_002146 CC(=O)NCc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L09 compound treatment 219379.0 62100.0 1.3 165676.0 37400.0 0.95 198365.0 52016.011183049 1.09361551252354 1.9346 0.9918 1356 BSPBio_002147 Oc1cccc2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L10 compound treatment 179012.0 21800.0 0.51 142108.0 13900.0 0.38 150987.0 4638.01118304901 0.112334648859425 0.5793 0.8964 3077178 BSPBio_002148 CC1CCC2(C)C(CCC=C2C)C1(C)CC/C(=C/Cn3c[n+](C)c4c(N)ncnc34)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L11 compound treatment 173951.0 16700.0 0.4 145888.0 17600.0 0.48 162764.0 16415.011183049 0.383044857688487 0.7271 0.9948 943 BSPBio_002149 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L12 compound treatment 164519.0 7260.0 0.18 135753.0 7500.0 0.21 155019.0 8670.01118304901 0.207295949327125 0.3441 0.997 1009258 BSPBio_002150 O=C1NC(=O)C(=O)C(=O)N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L13 compound treatment 145045.0 -12200.0 -0.32 144562.0 16300.0 0.45 148358.0 2009.01118304901 0.0490755770576423 0.1031 0.1878 876 BSPBio_002151 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L14 compound treatment 145838.0 -11400.0 -0.3 135995.0 7740.0 0.22 141737.0 -4611.98881695099 -0.115145407837603 -0.1109 -0.2883 1013195 BSPBio_002152 Nc1ncnc2[nH]cnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L15 compound treatment 167732.0 10500.0 0.25 139874.0 11600.0 0.32 161552.0 15203.011183049 0.356100680912275 0.5383 0.9906 959 BSPBio_002153 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L16 compound treatment 154076.0 -3180.0 -0.08 114919.0 -13300.0 -0.41 132508.0 -13840.988816951 -0.356548725722839 -0.4875 -0.8905 1009556 BSPBio_002154 Nc1c2ccccc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L17 compound treatment 171930.0 14700.0 0.35 137732.0 9470.0 0.27 139989.0 -6359.98881695099 -0.159718103827286 0.2633 0.5631 838 BSPBio_002155 COc1ccc(C(=O)c2ccccc2)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L18 compound treatment 177521.0 20300.0 0.48 134451.0 6190.0 0.18 145096.0 -1252.98881695099 -0.0309364524860636 0.3584 0.705 909 BSPBio_002156 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L19 compound treatment 174581.0 17300.0 0.41 124749.0 -3510.0 -0.1 142259.0 -4089.98881695099 -0.101935456366574 0.1185 0.2722 950 BSPBio_002157 Oc1ccc(Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L20 compound treatment 176199.0 18900.0 0.45 128891.0 633.0 0.02 143144.0 -3204.98881695099 -0.0796438972377959 0.2225 0.49 1000253 BSPBio_002158 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L21 compound treatment 139010.0 -18300.0 -0.48 138208.0 9950.0 0.28 162380.0 16031.011183049 0.37452998062136 0.0986 0.147 719 BSPBio_002159 CN(CC#C)Cc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L22 compound treatment 194365.0 37100.0 0.83 145626.0 17400.0 0.47 160941.0 14592.011183049 0.342440387709514 0.9512 0.9358 1101 BSPBio_002160 CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L23 mock treatment 176000.0 18700.0 0.44 144244.0 16000.0 0.44 163046.0 16697.011183049 0.389285101315724 0.7329 0.9984 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 L24 mock treatment 165300.0 8040.0 0.2 147109.0 18900.0 0.51 160038.0 13689.011183049 0.322156363940659 0.5941 0.9354 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M01 mock treatment 130226.0 -27000.0 -0.74 112562.0 -15700.0 -0.48 131449.0 -14899.988816951 -0.38523656444252 -0.9264 -0.9641 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M02 mock treatment 128272.0 -29000.0 -0.79 119187.0 -9070.0 -0.27 124107.0 -22241.988816951 -0.590085355390306 -0.9562 -0.9322 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M03 compound treatment 161506.0 4250.0 0.1 141713.0 13500.0 0.37 158240.0 11891.011183049 0.281425443642694 0.4375 0.9155 1334 BSPBio_002161 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M04 compound treatment 164321.0 7060.0 0.17 143972.0 15700.0 0.43 155296.0 8947.01118304901 0.213730517760481 0.4717 0.9232 702 BSPBio_002162 CCCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M05 compound treatment 128444.0 -28800.0 -0.79 109846.0 -18400.0 -0.57 129549.0 -16799.988816951 -0.437238936487157 -1.0391 -0.9722 1018 BSPBio_002163 COc1ccc2C[C@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M06 compound treatment 167214.0 9950.0 0.24 132526.0 4270.0 0.12 159510.0 13161.011183049 0.310242859745627 0.3886 0.9449 430 BSPBio_002164 NC(=O)NO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M07 compound treatment 156024.0 -1240.0 -0.03 119126.0 -9130.0 -0.27 145827.0 -521.988816950994 -0.0128570097927487 -0.1837 -0.6646 1024 BSPBio_002165 c1ccc2c(c1)sc3ccccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M08 compound treatment 162712.0 5450.0 0.13 132378.0 4120.0 0.12 154414.0 8065.01118304901 0.193202634937719 0.2568 0.9769 3174102 BSPBio_002166 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M09 compound treatment 173198.0 15900.0 0.38 145654.0 17400.0 0.47 160458.0 14109.011183049 0.331605000596782 0.6841 0.9889 969 BSPBio_002167 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M10 compound treatment 172381.0 15100.0 0.36 141495.0 13200.0 0.37 174068.0 27719.011183049 0.624957957399771 0.7804 0.9645 1124 BSPBio_002168 CN1C2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M11 compound treatment 148425.0 -8840.0 -0.23 149041.0 20800.0 0.56 152001.0 5652.01118304901 0.136447791658136 0.2712 0.4381 915 BSPBio_002169 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M12 compound treatment 146067.0 -11200.0 -0.29 127476.0 -782.0 -0.02 150159.0 3810.01118304901 0.0925273608522222 -0.1266 -0.416 1000138 BSPBio_002170 CC(C)Cc1ccc(cc1)C(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M13 compound treatment 126702.0 -30600.0 -0.84 118235.0 -10000.0 -0.3 131224.0 -15124.988816951 -0.391358897075075 -0.886 -0.9082 1265 BSPBio_002171 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M14 compound treatment 132166.0 -25100.0 -0.68 120908.0 -7350.0 -0.22 124655.0 -21693.988816951 -0.574425544259728 -0.8498 -0.9284 1174 BSPBio_002172 CN(C)CCCN1c2ccccc2CCc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M15 compound treatment 343441.0 186000.0 2.98 154383.0 26100.0 0.69 315914.0 169565.011183049 2.69582654965848 3.6759 0.9015 1481 BSPBio_002173 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M16 compound treatment 152136.0 -5120.0 -0.13 138803.0 10500.0 0.29 150045.0 3696.01118304901 0.0897919593377794 0.1469 0.4396 1127 BSPBio_002174 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M17 compound treatment 131438.0 -25800.0 -0.7 123228.0 -5030.0 -0.15 130470.0 -15878.988816951 -0.411945482825518 -0.7276 -0.8816 819 BSPBio_002175 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M18 compound treatment 162478.0 5220.0 0.13 135861.0 7600.0 0.21 159242.0 12893.011183049 0.30418078467703 0.3735 0.9487 2797 BSPBio_002176 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M19 compound treatment 143877.0 -13400.0 -0.35 118608.0 -9650.0 -0.29 143653.0 -2695.98881695099 -0.0668823248191522 -0.4074 -0.8888 1370 BSPBio_002177 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M20 compound treatment 147213.0 -10000.0 -0.26 129565.0 1310.0 0.04 144805.0 -1543.98881695099 -0.0381578627222054 -0.1495 -0.5662 1029 BSPBio_002178 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M21 compound treatment 159062.0 1800.0 0.04 142351.0 14100.0 0.39 150684.0 4335.01118304901 0.105098614626208 0.3108 0.7674 1164 BSPBio_002179 CCN(CC)C(=O)N1CCN(C)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M22 compound treatment 149162.0 -8100.0 -0.21 127756.0 -502.0 -0.01 143637.0 -2711.98881695099 -0.06728281919971 -0.1669 -0.7644 778 BSPBio_002180 Oc1c(I)cc(I)c2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M23 mock treatment 150477.0 -6780.0 -0.17 127011.0 -1250.0 -0.04 146191.0 -157.988816950994 -0.00388674465050754 -0.123 -0.6964 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 M24 mock treatment 156421.0 -840.0 -0.02 130622.0 2360.0 0.07 148743.0 2394.01118304901 0.0584070258229564 0.0609 0.6611 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N01 mock treatment 148987.0 -8270.0 -0.21 114613.0 -13600.0 -0.42 128515.0 -17833.988816951 -0.465830564828947 -0.6322 -0.9573 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N02 mock treatment 145505.0 -11800.0 -0.3 125146.0 -3110.0 -0.09 128455.0 -17893.988816951 -0.467496027347921 -0.4983 -0.8816 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N03 compound treatment 152880.0 -4380.0 -0.11 118386.0 -9870.0 -0.3 136691.0 -9657.98881695099 -0.245256210410189 -0.3773 -0.9405 952 BSPBio_002181 CC(C)(S)[C@@H](N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N04 compound treatment 161911.0 4650.0 0.11 118982.0 -9280.0 -0.28 140057.0 -6291.98881695099 -0.157974375255043 -0.1862 -0.5471 3172726 BSPBio_002182 C[C@]12C3CCC(O3)[C@]2(C)C(=O)OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N05 compound treatment 164438.0 7180.0 0.18 126539.0 -1720.0 -0.05 130494.0 -15854.988816951 -0.411288540447128 -0.1653 -0.3674 954 BSPBio_002183 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N06 compound treatment 150501.0 -6760.0 -0.17 135339.0 7080.0 0.2 148590.0 2241.01118304901 0.0547014824952208 0.0478 0.1772 3172727 BSPBio_002184 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N07 compound treatment 143419.0 -13800.0 -0.36 112600.0 -15700.0 -0.48 130160.0 -16188.988816951 -0.420440875034463 -0.7296 -0.993 1377 BSPBio_002185 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N08 compound treatment 163749.0 6490.0 0.16 124412.0 -3850.0 -0.11 145915.0 -433.988816950994 -0.0106864080441997 0.0201 0.1028 3055310 BSPBio_002186 COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N09 compound treatment 142113.0 -15100.0 -0.4 94473.0 -33800.0 -1.12 132689.0 -13659.988816951 -0.351666522455954 -1.0804 -0.8698 1404 BSPBio_002187 Nc1ccc(N=Nc2ccccc2)c(N)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N10 compound treatment 356010.0 199000.0 3.11 178954.0 50700.0 1.24 294762.0 148413.011183049 2.46699527883197 3.9331 0.9463 2060339 BSPBio_002188 COc1cc2N3C4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCOC5CC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N11 compound treatment 171601.0 14300.0 0.34 147797.0 19500.0 0.53 155252.0 8903.01118304901 0.212709176534174 0.6259 0.9413 976 BSPBio_002189 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N12 compound treatment 166603.0 9340.0 0.23 139462.0 11200.0 0.31 155373.0 9024.01118304901 0.215517178398568 0.4355 0.9856 1113269 BSPBio_002190 CN1Cc2c3OCOc3ccc2C4C(O)Cc5cc6OCOc6cc5C41 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N13 compound treatment 163919.0 6660.0 0.16 135063.0 6810.0 0.19 141575.0 -4773.98881695099 -0.119254408999628 0.1363 0.4887 992 BSPBio_002191 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N14 compound treatment 151660.0 -5600.0 -0.14 109176.0 -19100.0 -0.6 132416.0 -13932.988816951 -0.35903263010562 -0.6338 -0.8918 1064620 BSPBio_002192 COC1=CC23CCCN3CCc4cc5OCOc5cc4C2C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N15 compound treatment 165555.0 8290.0 0.2 134497.0 6240.0 0.18 149789.0 3440.01118304901 0.0836419429744618 0.267 0.9496 1428 BSPBio_002193 CC(C)NCC(O)COc1cccc2[nH]ccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N16 compound treatment 160010.0 2750.0 0.07 103592.0 -24700.0 -0.79 138424.0 -7924.98881695099 -0.200070826406268 -0.5318 -0.651 2060472 BSPBio_002194 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N17 compound treatment 173309.0 16000.0 0.38 126783.0 -1470.0 -0.04 128707.0 -17641.988816951 -0.460505797479114 -0.0704 -0.1174 3173725 BSPBio_002195 CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N18 compound treatment 159450.0 2190.0 0.05 127609.0 -649.0 -0.02 152588.0 6239.01118304901 0.150335109410476 0.1072 0.6662 2060324 BSPBio_002196 CC12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N19 compound treatment 192751.0 35500.0 0.8 161942.0 33700.0 0.87 198307.0 51958.011183049 1.09257165272461 1.5937 0.9909 1333 BSPBio_002197 CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N20 compound treatment 166083.0 8820.0 0.21 116673.0 -11600.0 -0.35 149765.0 3416.01118304901 0.0830648560608299 -0.0313 -0.0745 3173360 BSPBio_002198 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N21 compound treatment 167476.0 10200.0 0.25 124605.0 -3650.0 -0.11 158652.0 12303.011183049 0.29079925127451 0.2485 0.6268 1000106 BSPBio_002199 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N22 compound treatment 193525.0 36300.0 0.81 148012.0 19800.0 0.53 197678.0 51329.011183049 1.08122971608035 1.403 0.964 710 BSPBio_002200 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N23 mock treatment 167015.0 9750.0 0.24 138018.0 9760.0 0.27 153917.0 7568.01118304901 0.181584450884645 0.3991 0.9869 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 N24 mock treatment 163137.0 5880.0 0.14 131304.0 3050.0 0.09 158517.0 12168.011183049 0.287730407442432 0.2997 0.899 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O01 mock treatment 159851.0 2590.0 0.06 107184.0 -21100.0 -0.66 151221.0 4872.01118304901 0.117913203672367 -0.2784 -0.4108 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O02 mock treatment 144901.0 -12400.0 -0.32 123423.0 -4830.0 -0.14 140211.0 -6137.98881695099 -0.154028285118499 -0.3564 -0.9302 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O03 compound treatment 149089.0 -8170.0 -0.21 121131.0 -7130.0 -0.21 151138.0 4789.01118304901 0.115935448483155 -0.1765 -0.5517 1138 BSPBio_002201 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O04 compound treatment 159759.0 2500.0 0.06 130355.0 2100.0 0.06 135757.0 -10591.988816951 -0.269830444449547 -0.0852 -0.3007 3045140 BSPBio_002202 CC(C)[N+]1(C)C2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O05 compound treatment 144168.0 -13100.0 -0.34 106129.0 -22100.0 -0.7 121795.0 -24553.988816951 -0.656834914712576 -0.9801 -0.962 1518 BSPBio_002203 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O06 compound treatment 224959.0 67700.0 1.4 139797.0 11500.0 0.32 201892.0 55543.011183049 1.15647262664343 1.6621 0.9009 735 BSPBio_002204 NNC(=O)c1ccncc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O07 compound treatment 176379.0 19100.0 0.45 133732.0 5470.0 0.16 157071.0 10722.011183049 0.2546957751607 0.4971 0.9197 707 BSPBio_002205 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O08 compound treatment 169846.0 12600.0 0.3 128976.0 718.0 0.02 151915.0 5566.01118304901 0.134408792887867 0.2642 0.7968 888 BSPBio_002206 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O09 compound treatment 170553.0 13300.0 0.32 130709.0 2450.0 0.07 153606.0 7257.01118304901 0.174295557822872 0.3253 0.8792 1454 BSPBio_002207 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O10 compound treatment 162414.0 5150.0 0.13 126016.0 -2240.0 -0.07 159283.0 12934.011183049 0.30510885073254 0.2113 0.6275 1479 BSPBio_002208 CC(C)NCC(O)c1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O11 compound treatment 181268.0 24000.0 0.56 143278.0 15000.0 0.41 170421.0 24072.011183049 0.548711173752484 0.8773 0.9915 1204 BSPBio_002209 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O12 compound treatment 168894.0 11600.0 0.28 140302.0 12000.0 0.33 164903.0 18554.011183049 0.430107786754363 0.6033 0.9845 3650171 BSPBio_002210 C[C@H](COc1ccccc1)N[C@H](C)[C@H](O)c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O13 compound treatment 154627.0 -2630.0 -0.07 125226.0 -3030.0 -0.09 147639.0 1290.01118304901 0.031586006680045 -0.0714 -0.6189 3174228 BSPBio_002211 CN[C@H]1C(O)C(O)C(CO)OC1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)OC(C)[C@]2(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O14 compound treatment 153261.0 -4000.0 -0.1 126018.0 -2240.0 -0.07 143241.0 -3107.98881695099 -0.0772086033510109 -0.1407 -0.9839 3177386 BSPBio_002212 NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O15 compound treatment 144341.0 -12900.0 -0.34 122971.0 -5290.0 -0.16 134914.0 -11434.988816951 -0.292145323000968 -0.4528 -0.96 3173092 BSPBio_002213 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[nH]c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O16 compound treatment 177258.0 20000.0 0.47 135121.0 6860.0 0.19 149056.0 2707.01118304901 0.0659761742526895 0.4217 0.822 1157 BSPBio_002214 CC(=O)N1CCN(CC1)c2ccc(OCC3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O17 compound treatment 166027.0 8770.0 0.21 120576.0 -7680.0 -0.23 137638.0 -8710.98881695099 -0.220498829757479 -0.1369 -0.3574 1519 BSPBio_002215 CC1(C)OC(=O)NC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O18 compound treatment 147761.0 -9500.0 -0.24 141280.0 13000.0 0.36 164268.0 17919.011183049 0.416200982981223 0.3075 0.5106 729 BSPBio_002216 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O19 compound treatment 165938.0 8680.0 0.21 127483.0 -775.0 -0.02 137355.0 -8993.98881695099 -0.227880619655623 -0.0228 -0.0734 3059213 BSPBio_002217 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O20 compound treatment 181264.0 24000.0 0.56 139282.0 11000.0 0.31 170270.0 23921.011183049 0.545518134755751 0.8145 0.9712 873 BSPBio_002218 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O21 compound treatment 165127.0 7870.0 0.19 126608.0 -1650.0 -0.05 147483.0 1134.01118304901 0.0277804861032095 0.0989 0.4954 1002 BSPBio_002219 CN(C)CCOC(c1ccccc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O22 compound treatment 177024.0 19800.0 0.46 125646.0 -2610.0 -0.08 157903.0 11554.011183049 0.273739969095586 0.3823 0.7015 953 BSPBio_002220 C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O23 mock treatment 151567.0 -5690.0 -0.14 127483.0 -775.0 -0.02 143343.0 -3005.98881695099 -0.0746494690909799 -0.1396 -0.8498 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 O24 mock treatment 166415.0 9150.0 0.22 141132.0 12900.0 0.36 163674.0 17325.011183049 0.403142817803409 0.5669 0.9736 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P01 mock treatment 148615.0 -8650.0 -0.22 128518.0 260.0 0.01 139230.0 -7118.98881695099 -0.179235397115163 -0.227 -0.7964 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P02 mock treatment 153263.0 -4000.0 -0.1 128030.0 -228.0 -0.01 148900.0 2551.01118304901 0.062205615798188 -0.0262 -0.2205 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P03 compound treatment 164353.0 7090.0 0.17 125958.0 -2300.0 -0.07 140672.0 -5676.98881695099 -0.142239979769919 -0.021 -0.0898 349 BSPBio_002221 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P04 compound treatment 150595.0 -6670.0 -0.17 112119.0 -16100.0 -0.5 127766.0 -18582.988816951 -0.486671527935907 -0.6668 -0.9299 1000126 BSPBio_002222 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P05 compound treatment 244155.0 86900.0 1.72 201317.0 73100.0 1.67 195747.0 49398.011183049 1.04616319569784 2.5584 0.9793 2551 BSPBio_002223 COc1cc(NC(C)CCCN)c2ncccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P06 compound treatment 160304.0 3040.0 0.08 128371.0 113.0 0.0 130377.0 -15971.988816951 -0.414492172691091 -0.194 -0.4605 3055321 BSPBio_002224 CC(CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P07 compound treatment 176113.0 18900.0 0.44 128779.0 521.0 0.02 155835.0 9486.01118304901 0.226218829033311 0.3961 0.7935 962 BSPBio_002225 CCC1(C(=O)NCNC1=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P08 compound treatment 171793.0 14500.0 0.35 124197.0 -4060.0 -0.12 133280.0 -13068.988816951 -0.335767605919032 -0.0625 -0.1257 886 BSPBio_002226 O[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P09 compound treatment 133679.0 -23600.0 -0.63 130793.0 2540.0 0.07 150484.0 4135.01118304901 0.100314593836148 -0.266 -0.4118 722 BSPBio_002227 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P10 compound treatment 169861.0 12600.0 0.3 127870.0 -388.0 -0.01 148447.0 2098.01118304901 0.051234795236799 0.1978 0.644 2060331 BSPBio_002228 CC1=CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P11 compound treatment 182278.0 25000.0 0.58 202884.0 74600.0 1.7 168018.0 21669.011183049 0.497550056303971 1.6017 0.8607 2431 BSPBio_002229 CCN(CC)CCNC(=O)c1ccc(N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P12 compound treatment 160836.0 3580.0 0.09 149977.0 21700.0 0.58 152592.0 6243.01118304901 0.150429562579119 0.4745 0.7795 3177312 BSPBio_002230 CC(C)CCCC(C)C1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P13 compound treatment 195338.0 38100.0 0.85 215171.0 86900.0 1.91 111271.0 -35077.988816951 -0.975319561813255 1.0304 0.4468 779 BSPBio_002231 CCN(CC)CCOC(=O)c1ccc(N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P14 compound treatment 159669.0 2410.0 0.06 129714.0 1460.0 0.04 148077.0 1728.01118304901 0.0422500502926274 0.0831 0.9856 BSPBio_002232 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P15 compound treatment 199205.0 41900.0 0.93 131575.0 3320.0 0.1 153155.0 6806.01118304901 0.163699724781067 0.6852 0.7235 1057 BSPBio_002233 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P16 compound treatment 149900.0 -7360.0 -0.19 113953.0 -14300.0 -0.44 124100.0 -22248.988816951 -0.590285786238463 -0.7025 -0.9255 3177456 BSPBio_002234 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P17 compound treatment 187668.0 30400.0 0.69 148894.0 20600.0 0.56 155237.0 8888.01118304901 0.212360926786106 0.8445 0.9234 1000117 BSPBio_002235 CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P18 compound treatment 127293.0 -30000.0 -0.82 91990.0 -36300.0 -1.22 107607.0 -38741.988816951 -1.09221010460468 -1.8097 -0.9877 3174615 BSPBio_002236 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P19 compound treatment 187254.0 30000.0 0.69 137936.0 9680.0 0.27 157928.0 11579.011183049 0.27431066768693 0.7107 0.9035 937 BSPBio_002237 CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P20 compound treatment 160412.0 3150.0 0.08 126889.0 -1370.0 -0.04 133342.0 -13006.988816951 -0.334103452283507 -0.171 -0.4951 2060399 BSPBio_002238 CC(C)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P21 compound treatment 173220.0 16000.0 0.38 135717.0 7460.0 0.21 153037.0 6688.01118304901 0.160922373795409 0.4337 0.9367 1070 BSPBio_002239 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P22 compound treatment 179900.0 22600.0 0.53 139704.0 11400.0 0.32 156808.0 10459.011183049 0.248654981472698 0.6325 0.9509 2060413 BSPBio_002240 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P23 mock treatment 160027.0 2770.0 0.07 150841.0 22600.0 0.6 161350.0 15001.011183049 0.351590253063007 0.5915 0.8418 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2459 P24 mock treatment 181280.0 24000.0 0.56 152323.0 24100.0 0.64 164217.0 17868.011183049 0.415081700930182 0.9321 0.9853 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A01 mock treatment 124187.0 -33100.0 -0.92 114896.0 -13400.0 -0.41 110722.0 -35626.988816951 -0.992627710298057 -1.3389 -0.9479 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A02 mock treatment 135610.0 -21700.0 -0.58 121849.0 -6410.0 -0.19 130552.0 -15796.988816951 -0.409701383177693 -0.6805 -0.9272 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A03 compound treatment 133588.0 -23700.0 -0.64 126615.0 -1640.0 -0.05 133494.0 -12854.988816951 -0.330026598347808 -0.5858 -0.8151 2359 BSPBio_002561 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A04 compound treatment 156021.0 -1240.0 -0.03 119506.0 -8750.0 -0.26 156900.0 10551.011183049 0.250769251601074 -0.0248 -0.068 2060285 BSPBio_002562 O=C1CCCCC/C=C/CCCCCCCCO1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A05 compound treatment 144022.0 -13200.0 -0.34 134173.0 5920.0 0.17 149857.0 3508.01118304901 0.0852765354785292 -0.0525 -0.1338 1274 BSPBio_002563 C1CN2C[C@@H](N=C2S1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A06 compound treatment 139208.0 -18100.0 -0.48 115555.0 -12700.0 -0.39 140735.0 -5613.98881695099 -0.140631824136977 -0.5799 -0.9205 1019872 BSPBio_002564 COc1cc2COC(=O)c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A07 compound treatment 131330.0 -25900.0 -0.7 131213.0 2960.0 0.08 142270.0 -4078.98881695099 -0.101657579852812 -0.4154 -0.5809 1386 BSPBio_002565 CN1CC(c2ccccc2)c3cccc(N)c3C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A08 compound treatment 148309.0 -8950.0 -0.23 141179.0 12900.0 0.36 147886.0 1537.01118304901 0.0376034942517643 0.0957 0.2243 348755 BSPBio_002566 OC(=O)c1cc2cc(F)ccc2[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A09 compound treatment 154088.0 -3170.0 -0.08 123864.0 -4390.0 -0.13 138323.0 -8025.98881695099 -0.202689720687038 -0.238 -0.9388 1270 BSPBio_002567 C[N+](C)(C)CCCCCC[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A10 compound treatment 154187.0 -3070.0 -0.08 123679.0 -4580.0 -0.14 140916.0 -5432.98881695099 -0.136015340887176 -0.2013 -0.9732 1094519 BSPBio_002568 CC(=O)N1CCCC1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A11 compound treatment 183553.0 26300.0 0.61 131229.0 2970.0 0.09 150506.0 4157.01118304901 0.100841138703183 0.4581 0.7371 726 BSPBio_002569 CCOC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A12 compound treatment 172136.0 14900.0 0.35 125086.0 -3170.0 -0.09 146200.0 -148.988816950994 -0.0036652238795346 0.149 0.4061 1031375 BSPBio_002570 NC(CCCNC(=O)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A13 compound treatment 96160.0 -61100.0 -1.88 71696.0 -56600.0 -2.09 101778.0 -44570.988816951 -1.28508960481854 -3.0316 -0.9816 695 BSPBio_002571 CC1CCC(CC1)NC(=O)N(CCCl)N=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A14 compound treatment 140884.0 -16400.0 -0.43 130901.0 2640.0 0.08 140934.0 -5414.98881695099 -0.135556548874883 -0.2827 -0.6182 889 BSPBio_002572 NC(=O)c1cnccn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A15 compound treatment 134854.0 -22400.0 -0.6 112904.0 -15400.0 -0.47 126724.0 -19624.988816951 -0.515848798794093 -0.9173 -0.9951 941 BSPBio_002573 CC(=O)Oc1cccc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A16 compound treatment 214228.0 57000.0 1.21 135531.0 7270.0 0.21 182468.0 36119.011183049 0.794434515125514 1.2769 0.8726 1394 BSPBio_002574 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A17 compound treatment 140896.0 -16400.0 -0.43 122682.0 -5580.0 -0.17 144254.0 -2094.98881695099 -0.0518694400558212 -0.3735 -0.8061 117 BSPBio_002575 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A18 compound treatment 156059.0 -1200.0 -0.03 137310.0 9050.0 0.25 158461.0 12112.011183049 0.286456642184527 0.2947 0.7673 366 BSPBio_002576 OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A19 compound treatment 117769.0 -39500.0 -1.12 110898.0 -17400.0 -0.54 125485.0 -20863.988816951 -0.550823423655168 -1.2764 -0.9383 1512 BSPBio_002577 CC(C)NCC(O)c1ccc2ccccc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A20 compound treatment 144038.0 -13200.0 -0.34 131844.0 3590.0 0.1 142767.0 -3581.98881695099 -0.0891238155205261 -0.1906 -0.5156 2060108 BSPBio_002578 CC1=C(Cl)C(=O)C=C(O)C21Oc3cc(O)c(Cl)c(C)c3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A21 compound treatment 140795.0 -16500.0 -0.43 122551.0 -5710.0 -0.17 126128.0 -20220.988816951 -0.532634400565487 -0.6549 -0.9268 1415 BSPBio_002579 FC(F)(F)c1cccc(c1)N2CCNCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A22 compound treatment 127926.0 -29300.0 -0.8 100902.0 -27400.0 -0.89 109428.0 -36920.988816951 -1.03370883361844 -1.572 -0.9946 26 BSPBio_002580 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A23 mock treatment 172770.0 15500.0 0.37 129927.0 1670.0 0.05 145839.0 -509.988816950994 -0.0125609447258803 0.2338 0.6273 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 A24 mock treatment 192108.0 34800.0 0.79 126903.0 -1350.0 -0.04 150390.0 4041.01118304901 0.0980639678624222 0.4876 0.6148 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B01 mock treatment 116738.0 -40500.0 -1.15 106847.0 -21400.0 -0.68 118363.0 -27985.988816951 -0.757999425492551 -1.4943 -0.9719 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B02 mock treatment 133661.0 -23600.0 -0.63 107754.0 -20500.0 -0.64 116705.0 -29643.988816951 -0.807787597923532 -1.205 -0.9936 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B03 compound treatment 123310.0 -34000.0 -0.95 113839.0 -14400.0 -0.44 123491.0 -22857.988816951 -0.607761749273991 -1.1521 -0.9539 1061352 BSPBio_002581 COc1cc2Cc3cc(OC)c(OC)cc3Cc4cc(OC)c(OC)cc4Cc2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B04 compound treatment 147265.0 -10000.0 -0.26 110692.0 -17600.0 -0.55 137314.0 -9034.98881695099 -0.228951241889738 -0.5958 -0.9232 2069257 BSPBio_002582 CC1(C)CC2C1CCC(=C)C(O)CCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B05 compound treatment 120420.0 -36800.0 -1.04 102800.0 -25500.0 -0.82 113840.0 -32508.988816951 -0.89527023863951 -1.5868 -0.9951 3058525 BSPBio_002583 COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B06 compound treatment 136832.0 -20400.0 -0.54 140802.0 12500.0 0.35 146153.0 -195.988816950994 -0.00482219885502205 -0.1158 -0.1794 2560 BSPBio_002584 Cc1ccc2cc3c(ccc4ccccc43)c5CCc1c52 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B07 compound treatment 176977.0 19700.0 0.46 127393.0 -865.0 -0.03 160377.0 14028.011183049 0.329784690097121 0.4437 0.7788 2325 BSPBio_002585 NC(C(O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B08 compound treatment 161489.0 4230.0 0.1 142641.0 14400.0 0.4 146401.0 52.0111830490059 0.00127866627820533 0.2896 0.7069 383 BSPBio_002586 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B09 compound treatment 174871.0 17600.0 0.42 150019.0 21800.0 0.58 162403.0 16054.011183049 0.375040556394292 0.7945 0.9811 1026119 BSPBio_002587 COc1ccc(C(=O)O)c(O)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B10 compound treatment 129938.0 -27300.0 -0.74 105018.0 -23200.0 -0.74 119117.0 -27231.988816951 -0.735556838395571 -1.2808 -1.0 2547 BSPBio_002588 CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B11 compound treatment 144379.0 -12900.0 -0.33 114832.0 -13400.0 -0.41 139883.0 -6465.98881695099 -0.162437858067885 -0.5238 -0.9459 2060313 BSPBio_002589 C/C/1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B12 compound treatment 150236.0 -7020.0 -0.18 114480.0 -13800.0 -0.42 139378.0 -6970.98881695099 -0.175421825863905 -0.4481 -0.9135 3177379 BSPBio_002590 CC(=O)O[C@H]1CC(=C)C(CC[C@](C)(O)C=C)C2(C)CCCC(C)(C)C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B13 compound treatment 134724.0 -22500.0 -0.6 126072.0 -2190.0 -0.06 126421.0 -19927.988816951 -0.524373564993437 -0.6883 -0.8579 BSPBio_002591 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B14 compound treatment 130567.0 -26700.0 -0.73 103512.0 -24700.0 -0.79 120552.0 -25796.988816951 -0.693183736013057 -1.2761 -0.9984 994 BSPBio_002592 N[C@@H](CCONC(=N)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B15 compound treatment 140324.0 -16900.0 -0.45 129980.0 1720.0 0.05 128912.0 -17436.988816951 -0.454828412834016 -0.4911 -0.7691 3055472 BSPBio_002593 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B16 compound treatment 164432.0 7170.0 0.18 149367.0 21100.0 0.57 147657.0 1308.01118304901 0.0320248558156522 0.4475 0.7518 3173364 BSPBio_002594 C[C@H]1[C@@]2(C)CCC3C(CCC4C[C@H](CC[C@@]43C)O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O)[C@H](O)[C@H]5O)C2O[C@]91CC[C@H](C)CN9 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B17 compound treatment 136442.0 -20800.0 -0.55 126310.0 -1950.0 -0.06 109785.0 -36563.988816951 -1.0223347197073 -0.9433 -0.8101 2069272 BSPBio_002595 CC1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@H]2[C@]34C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B18 compound treatment 135066.0 -22200.0 -0.59 130203.0 1950.0 0.06 141601.0 -4747.98881695099 -0.118594640272591 -0.379 -0.6231 2060363 BSPBio_002596 COc1cc(O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B19 compound treatment 155908.0 -1350.0 -0.03 141915.0 13700.0 0.38 148024.0 1675.01118304901 0.040961271817983 0.2218 0.5824 2060441 BSPBio_002597 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B20 compound treatment 169986.0 12700.0 0.31 138069.0 9810.0 0.27 150306.0 3957.01118304901 0.0960516129562872 0.3905 0.9254 3198326 BSPBio_002598 O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B21 compound treatment 156649.0 -612.0 -0.02 161623.0 33400.0 0.86 140349.0 -5999.98881695099 -0.150495641880712 0.4016 0.4592 3198531 BSPBio_002599 COc1ccc(cc1)c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B22 compound treatment 154351.0 -2910.0 -0.07 126756.0 -1500.0 -0.04 139795.0 -6553.98881695099 -0.164697239502162 -0.1627 -0.877 3172845 BSPBio_002600 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)CC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B23 mock treatment 152169.0 -5090.0 -0.13 124523.0 -3730.0 -0.11 149648.0 3299.01118304901 0.0802502720146619 -0.0916 -0.4886 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 B24 mock treatment 176021.0 18800.0 0.44 125134.0 -3120.0 -0.09 167127.0 20778.011183049 0.47838992079235 0.4788 0.7274 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C01 mock treatment 146072.0 -11200.0 -0.29 118134.0 -10100.0 -0.31 140730.0 -5618.98881695099 -0.140759430742482 -0.4244 -0.9572 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C02 mock treatment 158716.0 1460.0 0.04 106523.0 -21700.0 -0.69 138496.0 -7852.98881695099 -0.19820498286914 -0.4902 -0.6847 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C03 compound treatment 141009.0 -16300.0 -0.43 102867.0 -25400.0 -0.81 127163.0 -19185.988816951 -0.503530095220118 -1.0074 -0.9608 419 BSPBio_002601 CC1=NN(C(=O)C1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C04 compound treatment 137916.0 -19300.0 -0.51 108052.0 -20200.0 -0.63 130215.0 -16133.988816951 -0.418932287496782 -0.9044 -0.986 2069337 BSPBio_002602 COC(=O)C(C)c1ccc(cc1)C(=O)c2cccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C05 compound treatment 205960.0 48700.0 1.06 178079.0 49800.0 1.22 182604.0 36255.011183049 0.797110570969497 1.7757 0.9859 445 BSPBio_002603 NC(=O)c1cccc(N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C06 compound treatment 153582.0 -3680.0 -0.09 137147.0 8890.0 0.25 151696.0 5347.01118304901 0.129211365456005 0.1652 0.5579 1436 BSPBio_002604 CCCNC(C)C(=O)Nc1ccccc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C07 compound treatment 170621.0 13400.0 0.32 129844.0 1590.0 0.05 150751.0 4402.01118304901 0.106699880488001 0.2729 0.8012 2069284 BSPBio_002605 COc1ccc2cc(ccc2c1)[C@H](C)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C08 compound treatment 174851.0 17600.0 0.42 138649.0 10400.0 0.29 153891.0 7542.01118304901 0.180975644260345 0.5125 0.951 3198551 BSPBio_002606 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C09 compound treatment 164535.0 7270.0 0.18 132916.0 4660.0 0.13 153776.0 7427.01118304901 0.178281633658933 0.2821 0.9916 1357 BSPBio_002607 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C10 compound treatment 148554.0 -8710.0 -0.22 159191.0 30900.0 0.81 128887.0 -17461.988816951 -0.455520339833528 0.073 0.0767 1119 BSPBio_002608 CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C11 compound treatment 160384.0 3120.0 0.08 179186.0 50900.0 1.24 162563.0 16214.011183049 0.378590376081689 0.9808 0.7535 1390 BSPBio_002609 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C12 compound treatment 177467.0 20200.0 0.47 214230.0 86000.0 1.89 188037.0 41688.011183049 0.902319823321362 1.888 0.8781 693 BSPBio_002610 CCN(CC)CCOc1ccc-2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc32 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C13 compound treatment 158621.0 1360.0 0.03 122802.0 -5460.0 -0.16 143185.0 -3163.98881695099 -0.0786143549182827 -0.1192 -0.6518 1453 BSPBio_002611 CN1CCCN=C1/C=C/c2sccc2C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C14 compound treatment 166462.0 9200.0 0.22 107770.0 -20500.0 -0.64 140391.0 -5957.98881695099 -0.149421138626862 -0.3293 -0.4718 2060414 BSPBio_002612 OC(=O)c1nc2cc(Cl)c(Cl)cc2nc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C15 compound treatment 158825.0 1560.0 0.04 108067.0 -20200.0 -0.63 138252.0 -8096.98881695099 -0.204531796125397 -0.4618 -0.6919 1586 BSPBio_002613 NCCCCNCCCN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C16 compound treatment 164038.0 6780.0 0.17 152764.0 24500.0 0.65 145409.0 -939.988816950994 -0.0231845364964741 0.4585 0.6815 1000045 BSPBio_002614 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C17 compound treatment 154795.0 -2470.0 -0.06 117468.0 -10800.0 -0.33 134057.0 -12291.988816951 -0.314963249893189 -0.4061 -0.887 3172723 BSPBio_002615 CC(=O)OC[C@@]1(O)C[C@@]2(C[C@H]1CCC23)CCC4c5ccoc5CC[C@@]43C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C18 compound treatment 155837.0 -1420.0 -0.04 138893.0 10600.0 0.3 155834.0 9485.01118304901 0.226195699129875 0.2814 0.7506 2060244 BSPBio_002616 COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C19 compound treatment 171945.0 14700.0 0.35 133502.0 5240.0 0.15 153503.0 7154.01118304901 0.171878358032182 0.3878 0.9278 765 BSPBio_002617 Oc1ccnc(S)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C20 compound treatment 176916.0 19700.0 0.46 141091.0 12800.0 0.36 150251.0 3902.01118304901 0.0947334074670248 0.527 0.8917 3198312 BSPBio_002618 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@]51CCC(=O)O5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C21 compound treatment 166780.0 9520.0 0.23 137482.0 9220.0 0.26 149872.0 3523.01118304901 0.0856370104552115 0.3321 0.9298 2060327 BSPBio_002619 COc1cc2CCN(C)[C@H]3Oc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C22 compound treatment 127409.0 -29900.0 -0.82 117397.0 -10900.0 -0.33 114129.0 -32219.988816951 -0.886360996385732 -1.1746 -0.9389 3057756 BSPBio_002620 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C23 mock treatment 163871.0 6610.0 0.16 142540.0 14300.0 0.39 156270.0 9921.01118304901 0.236266455013774 0.4569 0.939 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 C24 mock treatment 166143.0 8880.0 0.22 152604.0 24300.0 0.65 174233.0 27884.011183049 0.628368430909874 0.8614 0.9282 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D01 mock treatment 129358.0 -27900.0 -0.76 117384.0 -10900.0 -0.33 135708.0 -10640.988816951 -0.271123996880564 -0.7859 -0.9009 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D02 mock treatment 145982.0 -11300.0 -0.29 124423.0 -3830.0 -0.11 138222.0 -8126.98881695099 -0.205310403669753 -0.352 -0.9413 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D03 compound treatment 157007.0 -254.0 -0.01 145096.0 16800.0 0.46 141361.0 -4987.98881695099 -0.124689167650866 0.1898 0.3984 3198313 BSPBio_002621 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D04 compound treatment 153532.0 -3730.0 -0.09 173773.0 45500.0 1.13 141652.0 -4696.98881695099 -0.117300811149086 0.5303 0.4652 2546 BSPBio_002622 COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D05 compound treatment 180830.0 23600.0 0.55 146910.0 18700.0 0.51 143888.0 -2460.98881695099 -0.06100495082189 0.5737 0.7661 3076175 BSPBio_002623 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D06 compound treatment 146555.0 -10700.0 -0.28 112159.0 -16100.0 -0.5 131438.0 -14910.988816951 -0.385535656135025 -0.6691 -0.9737 3174367 BSPBio_002624 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D07 compound treatment 105888.0 -51400.0 -1.52 83659.0 -44600.0 -1.56 100651.0 -45697.988816951 -1.32340505620188 -2.5412 -0.9976 3078458 BSPBio_002625 CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D08 compound treatment 137078.0 -20200.0 -0.54 104505.0 -23800.0 -0.76 115264.0 -31084.988816951 -0.851556194487138 -1.2385 -0.9834 3055280 BSPBio_002626 CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D09 compound treatment 181033.0 23800.0 0.55 147811.0 19600.0 0.53 155644.0 9295.01118304901 0.221798355770656 0.7527 0.9448 2141064 BSPBio_002627 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D10 compound treatment 169798.0 12500.0 0.3 190340.0 62100.0 1.46 147763.0 1414.01118304901 0.0346081439898449 1.0394 0.695 1082254 BSPBio_002628 OC(=O)CCNC(=O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D11 compound treatment 231925.0 74700.0 1.52 178900.0 50600.0 1.24 188790.0 42441.011183049 0.916645440293952 2.1205 0.9804 1084508 BSPBio_002629 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D12 compound treatment 182495.0 25200.0 0.58 159528.0 31300.0 0.81 180201.0 33852.011183049 0.74951455385263 1.2396 0.9911 2060400 BSPBio_002630 CC(C)c1ccc2c(CCC3[C@](C)(CN)CCC[C@@]32C)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D13 compound treatment 119271.0 -38000.0 -1.07 107291.0 -21000.0 -0.66 121000.0 -25348.988816951 -0.680045257449699 -1.3933 -0.9733 2069250 BSPBio_002631 OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D14 compound treatment 184712.0 27500.0 0.63 158918.0 30700.0 0.8 159597.0 13248.011183049 0.312208587376139 1.0062 0.9446 1473 BSPBio_002632 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D15 compound treatment 153994.0 -3270.0 -0.08 121665.0 -6590.0 -0.2 131038.0 -15310.988816951 -0.396427256574305 -0.3897 -0.8661 3079228 BSPBio_002633 CCNC(=O)CC[C@H](N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D16 compound treatment 199123.0 41900.0 0.93 167814.0 39600.0 1.0 181304.0 34955.011183049 0.771444118249679 1.5581 0.9944 1001284 BSPBio_002634 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCC6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCC7C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D17 compound treatment 178184.0 20900.0 0.49 132201.0 3940.0 0.11 152912.0 6563.01118304901 0.157977975355131 0.4396 0.8331 1129781 BSPBio_002635 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(OC)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D18 compound treatment 144544.0 -12700.0 -0.33 120184.0 -8070.0 -0.24 138595.0 -7753.98881695099 -0.195640929368002 -0.443 -0.977 2060421 BSPBio_002636 C[C@](O)(CCC1C(=C)C[C@H](O)C2C(C)(C)CCCC12C)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D19 compound treatment 147698.0 -9560.0 -0.25 109638.0 -18600.0 -0.58 126802.0 -19546.988816951 -0.513657260782374 -0.7739 -0.9513 3080393 BSPBio_002637 COc1ccc(cc1)c2c(O)c3c(OC)c4CCC(C)(C)Oc4cc3oc2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D20 compound treatment 174746.0 17500.0 0.41 129639.0 1380.0 0.04 142937.0 -3411.98881695099 -0.0848461120593401 0.2131 0.502 2069338 BSPBio_002638 CC(=O)O[C@@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D21 compound treatment 169673.0 12400.0 0.3 118474.0 -9780.0 -0.29 136474.0 -9874.98881695099 -0.250951705748333 -0.1428 -0.2923 3198546 BSPBio_002639 CC(=CCC/C(=C/COC(=O)\C=C\c1ccccc1)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D22 compound treatment 168291.0 11000.0 0.27 154687.0 26400.0 0.7 133675.0 -12673.988816951 -0.325177486780756 0.3691 0.4529 3263 BSPBio_002640 CNC(C)(C)Cc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D23 mock treatment 217789.0 60500.0 1.28 179243.0 51000.0 1.24 211569.0 65220.011183049 1.32289320114012 2.2186 0.9997 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 D24 mock treatment 155715.0 -1550.0 -0.04 129670.0 1410.0 0.04 151578.0 5229.01118304901 0.126407888509779 0.0742 0.536 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E01 mock treatment 98910.0 -58400.0 -1.77 101612.0 -26600.0 -0.86 110539.0 -35809.988816951 -0.998413064466106 -2.097 -0.9489 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E02 mock treatment 140950.0 -16300.0 -0.43 126781.0 -1480.0 -0.04 141637.0 -4711.98881695099 -0.117681303399359 -0.3401 -0.7622 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E03 compound treatment 136520.0 -20700.0 -0.55 122414.0 -5840.0 -0.17 131108.0 -15240.988816951 -0.394519040413185 -0.6468 -0.9232 1537011 BSPBio_002641 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E04 compound treatment 140713.0 -16500.0 -0.43 125557.0 -2700.0 -0.08 129215.0 -17133.988816951 -0.446451890567334 -0.5545 -0.8827 3198428 BSPBio_002642 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](CC3CCCCC32)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E05 compound treatment 141593.0 -15700.0 -0.41 124655.0 -3600.0 -0.11 143209.0 -3139.98881695099 -0.0780118259880156 -0.3432 -0.7962 2060330 BSPBio_002643 OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E06 compound treatment 147678.0 -9580.0 -0.25 135012.0 6750.0 0.19 151548.0 5199.01118304901 0.125694800671255 0.0408 0.1214 1001332 BSPBio_002644 CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E07 compound treatment 132387.0 -24900.0 -0.67 129550.0 1290.0 0.04 132523.0 -13825.988816951 -0.356143891096196 -0.5718 -0.7513 691 BSPBio_002645 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E08 compound treatment 153391.0 -3870.0 -0.1 142066.0 13800.0 0.38 147658.0 1309.01118304901 0.0320492348111687 0.1822 0.4614 3480229 BSPBio_002646 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E09 compound treatment 176862.0 19600.0 0.46 139129.0 10900.0 0.3 166722.0 20373.011183049 0.4696463392034 0.7126 0.9831 2060340 BSPBio_002647 CC(=O)/C(=C\c1ccccc1)/CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E10 compound treatment 139752.0 -17500.0 -0.46 109851.0 -18400.0 -0.57 122564.0 -23784.988816951 -0.63450998745412 -0.9641 -0.9918 3174103 BSPBio_002648 C/C/1=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E11 compound treatment 179729.0 22500.0 0.52 146947.0 18700.0 0.51 156955.0 10606.011183049 0.252032630946152 0.7411 0.9601 1054504 BSPBio_002649 COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E12 compound treatment 240242.0 83000.0 1.65 161426.0 33200.0 0.86 216655.0 70306.011183049 1.40698677667845 2.2623 0.9689 1470 BSPBio_002650 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E13 compound treatment 91706.0 -65600.0 -2.05 75019.0 -53200.0 -1.93 100408.0 -45940.988816951 -1.33171126432339 -3.0689 -0.9846 2060307 BSPBio_002651 COc1ccc2[C@@H](O)[C@H](Cc3ccc(OC)c(OC)c3)COc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E14 compound treatment 123581.0 -33700.0 -0.94 132653.0 4400.0 0.13 121462.0 -24886.988816951 -0.666540755387369 -0.8532 -0.7377 690 BSPBio_002652 CC(C)NCC(O)COc1ccccc1CC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E15 compound treatment 144194.0 -13100.0 -0.34 149769.0 21500.0 0.58 138388.0 -7960.98881695099 -0.201004088640105 0.0216 0.0309 2060301 BSPBio_002653 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E16 compound treatment 118500.0 -38800.0 -1.1 130003.0 1750.0 0.05 125525.0 -20823.988816951 -0.549689489209431 -0.9219 -0.7505 885 BSPBio_002654 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E17 compound treatment 156841.0 -420.0 -0.01 148494.0 20200.0 0.55 159410.0 13061.011183049 0.307982080588668 0.4871 0.7767 2069298 BSPBio_002655 CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E18 compound treatment 148530.0 -8730.0 -0.22 128066.0 -192.0 -0.01 155649.0 9300.01118304901 0.221914143218935 -0.0043 -0.0135 1200 BSPBio_002656 NC1C[C@H]1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E19 compound treatment 139702.0 -17600.0 -0.46 120968.0 -7290.0 -0.22 139032.0 -7316.98881695099 -0.184343287163123 -0.4992 -0.9184 3474304 BSPBio_002657 COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E20 compound treatment 138349.0 -18900.0 -0.5 116736.0 -11500.0 -0.35 127804.0 -18544.988816951 -0.485611528970806 -0.7712 -0.9885 2060201 BSPBio_002658 CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E21 compound treatment 165773.0 8510.0 0.21 126559.0 -1700.0 -0.05 147750.0 1401.01118304901 0.0342914217702911 0.1106 0.5132 1001204 BSPBio_002659 COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E22 compound treatment 130311.0 -26900.0 -0.73 116295.0 -12000.0 -0.36 121583.0 -24765.988816951 -0.663011308696557 -1.0157 -0.9647 2081691 BSPBio_002660 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E23 mock treatment 151455.0 -5810.0 -0.15 132779.0 4520.0 0.13 147166.0 817.011183049006 0.0200355137849752 0.001 0.0049 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 E24 mock treatment 173483.0 16200.0 0.39 139978.0 11700.0 0.33 177649.0 31300.011183049 0.698231306695992 0.8139 0.9446 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F01 mock treatment 131743.0 -25500.0 -0.69 110663.0 -17600.0 -0.55 124911.0 -21437.988816951 -0.567130968869655 -1.0418 -0.9945 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F02 mock treatment 137459.0 -19800.0 -0.53 108301.0 -20000.0 -0.63 121079.0 -25269.988816951 -0.677732845964224 -1.0564 -0.9947 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F03 compound treatment 164348.0 7090.0 0.17 140596.0 12300.0 0.34 147991.0 1642.01118304901 0.0401585998670549 0.3207 0.8316 2069315 BSPBio_002661 COc1cc(OC)c2c(=O)c(coc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F04 compound treatment 146511.0 -10700.0 -0.28 136391.0 8130.0 0.23 130295.0 -16053.988816951 -0.41673901129027 -0.2684 -0.4876 1668673 BSPBio_002662 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F05 compound treatment 127768.0 -29500.0 -0.81 100347.0 -27900.0 -0.91 109750.0 -36598.988816951 -1.02344846606974 -1.5804 -0.9954 3079229 BSPBio_002663 CC1(C)C2CC(O)C(C)(O)CC21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F06 compound treatment 143142.0 -14100.0 -0.37 136024.0 7770.0 0.22 138457.0 -7891.98881695099 -0.199215535445493 -0.201 -0.4256 2069240 BSPBio_002664 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@@H](CC[C@]4(C)C3C(=O)C[C@@]21C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F07 compound treatment 146662.0 -10600.0 -0.27 123620.0 -4640.0 -0.14 140593.0 -5755.98881695099 -0.144257515437753 -0.3201 -0.9472 2060187 BSPBio_002665 COc1cccc(/C=C/C(=O)O)c1C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F08 compound treatment 158790.0 1530.0 0.04 137134.0 8880.0 0.25 158041.0 11692.011183049 0.276889105961742 0.3258 0.8697 813 BSPBio_002666 CC(=O)O[C@H]1CCC2C3CCc4cc(OC(=O)C)ccc4C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F09 compound treatment 170019.0 12800.0 0.31 140021.0 11800.0 0.33 146412.0 63.0111830490059 0.00154903934138399 0.3666 0.8181 3198535 BSPBio_002667 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C3CC[C@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F10 compound treatment 122691.0 -34600.0 -0.96 104549.0 -23700.0 -0.76 116450.0 -29898.988816951 -0.815499019858411 -1.4639 -0.9946 3054072 BSPBio_002668 OC(=O)CCCCCCCCCCCCC1CCC=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F11 compound treatment 157947.0 686.0 0.02 145203.0 16900.0 0.46 152910.0 6561.01118304901 0.157930845820624 0.3681 0.7526 1044258 BSPBio_002669 COc1cc2occ(c3ccc(O)cc3)c(=O)c2c(OC)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F12 compound treatment 155489.0 -1770.0 -0.04 115022.0 -13200.0 -0.4 159202.0 12853.011183049 0.303275124717296 -0.0839 -0.1655 2060132 BSPBio_002670 CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F13 compound treatment 130498.0 -26800.0 -0.73 115202.0 -13100.0 -0.4 125452.0 -20896.988816951 -0.551759162324352 -0.9684 -0.9723 3198552 BSPBio_002671 CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CCC3(C)C4CCC5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F14 compound treatment 133100.0 -24200.0 -0.65 114611.0 -13600.0 -0.42 124028.0 -22320.988816951 -0.592347942936106 -0.9588 -0.9843 2060140 BSPBio_002672 COc1cc2occc2c3oc(=O)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F15 compound treatment 157481.0 220.0 0.01 120871.0 -7390.0 -0.22 139478.0 -6870.98881695099 -0.172847239118423 -0.2239 -0.7991 1020088 BSPBio_002673 NNCc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F16 compound treatment 136094.0 -21200.0 -0.56 132860.0 4600.0 0.13 125495.0 -20853.988816951 -0.55053990981799 -0.568 -0.7105 3174245 BSPBio_002674 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F17 compound treatment 176338.0 19100.0 0.45 149448.0 21200.0 0.57 147567.0 1218.01118304901 0.0298300943005573 0.606 0.8339 2549 BSPBio_002675 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F18 compound treatment 74088.0 -83200.0 -2.79 55189.0 -73100.0 -2.94 74291.0 -72057.988816951 -2.32889889313919 -4.6519 -0.9954 422 BSPBio_002676 Oc1cccc2C(=O)C=CC(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F19 compound treatment 157478.0 217.0 0.01 113163.0 -15100.0 -0.46 139286.0 -7062.98881695099 -0.17779197714119 -0.3677 -0.7393 1482 BSPBio_002677 CN1CCc2cc3OCOc3cc2C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F20 compound treatment 156839.0 -422.0 -0.01 116444.0 -11800.0 -0.36 138668.0 -7680.98881695099 -0.193751361417246 -0.3251 -0.797 2060136 BSPBio_002678 CC(=C)c1cc2cc(C(=O)C)c(O)cc2o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F21 compound treatment 178052.0 20800.0 0.49 166104.0 37800.0 0.96 165054.0 18705.011183049 0.43340678229355 1.0877 0.9352 3471036 BSPBio_002679 OC(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N31 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F22 compound treatment 114192.0 -43100.0 -1.24 107990.0 -20300.0 -0.64 106485.0 -39863.988816951 -1.12866345813112 -1.734 -0.9675 2060245 BSPBio_002680 OC[C@H]1O[C@@](CO)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F23 mock treatment 158940.0 1680.0 0.04 119498.0 -8760.0 -0.26 143481.0 -2867.98881695099 -0.0711898657073224 -0.1688 -0.6127 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 F24 mock treatment 195137.0 37900.0 0.85 118928.0 -9330.0 -0.28 181628.0 35279.011183049 0.777859111835842 0.7762 0.6557 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G01 mock treatment 156113.0 -1150.0 -0.03 122255.0 -6000.0 -0.18 150013.0 3664.01118304901 0.0890237645644283 -0.0681 -0.3383 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G02 mock treatment 162518.0 5260.0 0.13 105910.0 -22300.0 -0.71 136121.0 -10227.988816951 -0.260234726931222 -0.4845 -0.6331 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G03 compound treatment 147917.0 -9340.0 -0.24 136921.0 8660.0 0.24 183184.0 36835.011183049 0.808499555242238 0.4689 0.5342 1000656 BSPBio_002681 OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G04 compound treatment 141418.0 -15800.0 -0.42 133499.0 5240.0 0.15 128277.0 -18071.988816951 -0.472441032344703 -0.4264 -0.6596 351 BSPBio_002682 CC(C)NCC(O)COc1cccc2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G05 compound treatment 196621.0 39400.0 0.88 139021.0 10800.0 0.3 151428.0 5079.01118304901 0.122841071882024 0.7506 0.8028 BSPBio_002683 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G06 compound treatment 142017.0 -15200.0 -0.4 121239.0 -7020.0 -0.21 153573.0 7224.01118304901 0.173521288362466 -0.2509 -0.5198 709 BSPBio_002684 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G07 compound treatment 157548.0 287.0 0.01 123561.0 -4700.0 -0.14 152477.0 6128.01118304901 0.147713067235694 0.0093 0.0459 1898 BSPBio_002685 OC(=O)CC[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G08 compound treatment 155837.0 -1420.0 -0.04 135755.0 7500.0 0.21 165095.0 18746.011183049 0.434302008381305 0.3524 0.7273 832 BSPBio_002686 CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)C3CCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G09 compound treatment 161917.0 4660.0 0.11 126827.0 -1430.0 -0.04 145142.0 -1206.98881695099 -0.0297961911675711 0.0248 0.1977 1635 BSPBio_002687 CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G10 compound treatment 124978.0 -32300.0 -0.89 123391.0 -4870.0 -0.14 119893.0 -26455.988816951 -0.712587974080393 -1.0104 -0.8771 1001954 BSPBio_002688 C/C=C/1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G11 compound treatment 156842.0 -419.0 -0.01 142162.0 13900.0 0.38 159991.0 13642.011183049 0.321097474594839 0.4009 0.8011 1000155 BSPBio_002689 C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G12 compound treatment 167627.0 10400.0 0.25 143565.0 15300.0 0.42 170330.0 23981.011183049 0.546787239933205 0.703 0.9581 721 BSPBio_002690 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G13 compound treatment 130713.0 -26500.0 -0.72 98216.0 -30000.0 -0.98 118483.0 -27865.988816951 -0.754419379435729 -1.4193 -0.99 2069295 BSPBio_002691 CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G14 compound treatment 158202.0 941.0 0.02 114604.0 -13700.0 -0.42 124603.0 -21745.988816951 -0.575908882608263 -0.5601 -0.7869 3650208 BSPBio_002692 CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]31C)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G15 compound treatment 237879.0 80600.0 1.62 160702.0 32400.0 0.84 156542.0 10193.011183049 0.24253506575444 1.5584 0.8479 1000093 BSPBio_002693 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G16 compound treatment 143503.0 -13800.0 -0.36 117695.0 -10600.0 -0.32 131558.0 -14790.988816951 -0.382274071650403 -0.6118 -0.9973 3078277 BSPBio_002694 CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G17 compound treatment 193810.0 36500.0 0.82 133524.0 5270.0 0.15 156083.0 9734.01118304901 0.231950522410778 0.6942 0.8018 1606766 BSPBio_002695 CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G18 compound treatment 133495.0 -23800.0 -0.64 130863.0 2610.0 0.07 152767.0 6418.01118304901 0.154559518633818 -0.2366 -0.3575 1672 BSPBio_002696 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G19 compound treatment 176504.0 19200.0 0.45 147366.0 19100.0 0.52 164113.0 17764.011183049 0.412798154363622 0.799 0.9956 1001366 BSPBio_002697 COc1c(N2CCNC(C)C2)c(F)cc3c(=O)c(cn(C4CC4)c13)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G20 compound treatment 138230.0 -19000.0 -0.5 112517.0 -15700.0 -0.49 125224.0 -21124.988816951 -0.558230269096442 -0.8936 -0.9982 3078457 BSPBio_002698 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G21 compound treatment 165519.0 8260.0 0.2 133979.0 5720.0 0.16 150324.0 3975.01118304901 0.0964829238609096 0.2656 0.9626 1000878 BSPBio_002699 OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G22 compound treatment 121908.0 -35400.0 -0.99 126303.0 -1950.0 -0.06 115060.0 -31288.988816951 -0.857790248349332 -1.0993 -0.8388 3198316 BSPBio_002700 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G23 mock treatment 158289.0 1030.0 0.03 136270.0 8010.0 0.23 161105.0 14756.011183049 0.346112078509543 0.345 0.8331 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 G24 mock treatment 159846.0 2590.0 0.06 139722.0 11500.0 0.32 174206.0 27857.011183049 0.627810582537361 0.5836 0.8253 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H01 mock treatment 128917.0 -28300.0 -0.77 112373.0 -15900.0 -0.49 117163.0 -29185.988816951 -0.793973603609182 -1.1885 -0.9802 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H02 mock treatment 161545.0 4280.0 0.11 124531.0 -3730.0 -0.11 140129.0 -6219.98881695099 -0.156128942147222 -0.0926 -0.4246 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H03 compound treatment 155192.0 -2070.0 -0.05 129586.0 1330.0 0.04 138926.0 -7422.98881695099 -0.187080617358575 -0.1158 -0.5853 755 BSPBio_002701 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H04 compound treatment 192408.0 35100.0 0.79 160036.0 31800.0 0.82 142271.0 -4077.98881695099 -0.101632319361 0.8748 0.762 1330 BSPBio_002702 ClCCN(CCCl)CCCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H05 compound treatment 169711.0 12500.0 0.3 138737.0 10500.0 0.29 162810.0 16461.011183049 0.384063512613157 0.5635 0.9919 1082 BSPBio_002703 CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H06 compound treatment 123572.0 -33700.0 -0.94 105579.0 -22700.0 -0.72 129080.0 -17268.988816951 -0.450181807701214 -1.2164 -0.9621 1086162 BSPBio_002704 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H07 compound treatment 160071.0 2810.0 0.07 117789.0 -10500.0 -0.32 135876.0 -10472.988816951 -0.266690760720266 -0.2964 -0.7067 1837 BSPBio_002705 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H08 compound treatment 168978.0 11700.0 0.28 136324.0 8070.0 0.23 135681.0 -10667.988816951 -0.271836955627876 0.1372 0.3029 3174242 BSPBio_002706 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H09 compound treatment 202574.0 45300.0 0.99 157141.0 28900.0 0.76 155618.0 9269.01118304901 0.221196201844696 1.1383 0.8974 3650210 BSPBio_002707 COC1C[C@H]2N3C[C@@H](O)C2(C=C1)c4cc5OCOc5cc4C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H10 compound treatment 162032.0 4770.0 0.12 137569.0 9310.0 0.26 141646.0 -4702.98881695099 -0.117453003477188 0.1507 0.487 1601 BSPBio_002708 COc1c(OC)c2ccc(=O)oc2c3ccoc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H11 compound treatment 208875.0 51600.0 1.11 188313.0 60100.0 1.43 193324.0 46975.011183049 1.00162662565851 2.0439 0.9886 2069260 BSPBio_002709 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2[C@H]1C(=O)OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H12 compound treatment 167133.0 9870.0 0.24 152563.0 24300.0 0.65 166889.0 20540.011183049 0.473254333733256 0.7847 0.9382 2060142 BSPBio_002710 CC(=O)OC1C/C(=C/CC/C(=C/CC[C@](C)(O)C2CC1C(=C)C(=O)O2)/C)/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H13 compound treatment 132244.0 -25000.0 -0.68 130921.0 2660.0 0.08 123179.0 -23169.988816951 -0.616744528715658 -0.702 -0.7647 1191 BSPBio_002711 Oc1c(Cl)cc(Cl)c2cccnc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H14 compound treatment 168673.0 11400.0 0.28 154469.0 26200.0 0.69 162407.0 16058.011183049 0.375129344756672 0.7755 0.9291 1000110 BSPBio_002712 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H15 compound treatment 178166.0 20900.0 0.49 144744.0 16500.0 0.45 155632.0 9283.01118304901 0.221520450913144 0.6712 0.9563 862 BSPBio_002713 CCCCCCCCCCCCCCCC[N+](C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H16 compound treatment 156346.0 -915.0 -0.02 183694.0 55400.0 1.33 163427.0 17078.011183049 0.397698818144954 0.9868 0.7086 2060264 BSPBio_002714 C[C@@H]1CC[C@]2(CCC3(C)[C@]4(OC2=O)C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]53C)C4[C@H]1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H17 compound treatment 165416.0 8160.0 0.2 141158.0 12900.0 0.36 139616.0 -6732.98881695099 -0.169297153694792 0.2231 0.5043 3079226 BSPBio_002715 C1CN2Cc3ccccc3N=C2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H18 compound treatment 135646.0 -21600.0 -0.58 109123.0 -19100.0 -0.6 123259.0 -23089.988816951 -0.614439335566472 -1.0335 -0.9997 2060134 BSPBio_002716 COc1cc2ccc(=O)oc2c3ccoc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H19 compound treatment 144736.0 -12500.0 -0.32 107587.0 -20700.0 -0.65 115836.0 -30512.988816951 -0.834126569984144 -1.0447 -0.9441 3173855 BSPBio_002717 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H20 compound treatment 174275.0 17000.0 0.4 127680.0 -578.0 -0.02 144048.0 -2300.98881695099 -0.0570085635173918 0.1903 0.4667 2060080 BSPBio_002718 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6CC4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H21 compound treatment 185629.0 28400.0 0.65 163886.0 35600.0 0.91 153863.0 7514.01118304901 0.180319893367959 1.0073 0.8868 3055573 BSPBio_002719 OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H22 compound treatment 190674.0 33400.0 0.76 199840.0 71600.0 1.64 164115.0 17766.011183049 0.412842082509456 1.6232 0.8753 1913604 BSPBio_002720 OC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H23 mock treatment 183310.0 26000.0 0.6 149195.0 20900.0 0.56 175074.0 28725.011183049 0.645699627161873 1.0458 0.9985 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 H24 mock treatment 157428.0 167.0 0.0 130923.0 2670.0 0.08 148998.0 2649.01118304901 0.0645747461928723 0.0839 0.8369 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I01 mock treatment 97448.0 -59800.0 -1.83 86058.0 -42200.0 -1.46 108741.0 -37607.988816951 -1.05568391552611 -2.5063 -0.977 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I02 mock treatment 130055.0 -27200.0 -0.74 126129.0 -2130.0 -0.06 131397.0 -14951.988816951 -0.38665065369555 -0.6866 -0.8198 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I03 compound treatment 141222.0 -16000.0 -0.42 130978.0 2720.0 0.08 137589.0 -8759.98881695099 -0.221775935095443 -0.3258 -0.676 1001030 BSPBio_002721 Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I04 compound treatment 136092.0 -21200.0 -0.56 123868.0 -4390.0 -0.13 126741.0 -19607.988816951 -0.515371052858315 -0.6983 -0.9006 2660 BSPBio_002722 CCN(C(=O)/C=C/C)c1ccccc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I05 compound treatment 135503.0 -21800.0 -0.58 117028.0 -11200.0 -0.34 140961.0 -5387.98881695099 -0.134868464490464 -0.61 -0.8879 3480074 BSPBio_002723 CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I06 compound treatment 145967.0 -11300.0 -0.29 128200.0 -57.7 0.0 155731.0 9382.01118304901 0.223812533625068 -0.0402 -0.1093 939 BSPBio_002724 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I07 compound treatment 130363.0 -26900.0 -0.73 124759.0 -3500.0 -0.1 147630.0 1281.01118304901 0.0313665627724952 -0.4634 -0.6271 3480078 BSPBio_002725 CC(C)N(CCC(c1ccccc1)c2cc(C)ccc2O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I08 compound treatment 144450.0 -12800.0 -0.33 136050.0 7790.0 0.22 139838.0 -6510.98881695099 -0.163593056615458 -0.1596 -0.3703 1594 BSPBio_002726 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I09 compound treatment 141293.0 -16000.0 -0.42 124399.0 -3860.0 -0.11 133495.0 -12853.988816951 -0.329999791071333 -0.4979 -0.9134 3480246 BSPBio_002727 CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I10 compound treatment 146573.0 -10700.0 -0.28 143295.0 15000.0 0.41 128048.0 -18300.988816951 -0.478811972704596 -0.197 -0.2855 1471 BSPBio_002728 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I11 compound treatment 149811.0 -7450.0 -0.19 140243.0 12000.0 0.33 150741.0 4392.01118304901 0.106460929551541 0.1439 0.3617 1001346 BSPBio_002729 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I12 compound treatment 171293.0 14000.0 0.34 155168.0 26900.0 0.71 172268.0 25919.011183049 0.587533990492222 0.9428 0.9614 3198323 BSPBio_002730 COc1cc(OC)c2c(=O)c(coc2c1)c3ccc4OCOc4c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I13 compound treatment 93813.0 -63400.0 -1.97 81746.0 -46500.0 -1.64 101334.0 -45014.988816951 -1.30014398642908 -2.8317 -0.9864 1000393 BSPBio_002731 CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I14 compound treatment 128226.0 -29000.0 -0.79 134628.0 6370.0 0.18 138301.0 -8047.98881695099 -0.203260410083362 -0.472 -0.5619 2060317 BSPBio_002732 COc1cc(OC)c2c(OC)c(c3ccc4OCOc4c3)c(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I15 compound treatment 141176.0 -16100.0 -0.42 173795.0 45500.0 1.13 136103.0 -10245.988816951 -0.260708680733654 0.2584 0.2094 3059791 BSPBio_002733 Nc1nc(cs1)/C(=C/CC(=O)O)/C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I16 compound treatment 135187.0 -22100.0 -0.59 131344.0 3090.0 0.09 140622.0 -5726.98881695099 -0.143516777000744 -0.3726 -0.6068 1149 BSPBio_002734 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I17 compound treatment 147597.0 -9660.0 -0.25 131123.0 2870.0 0.08 134491.0 -11857.988816951 -0.303391080674535 -0.2711 -0.6766 3059465 BSPBio_002735 Nc1nc(cs1)/C(=N/O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I18 compound treatment 127675.0 -29600.0 -0.81 126169.0 -2090.0 -0.06 134352.0 -11996.988816951 -0.307093622030114 -0.6811 -0.783 907179 BSPBio_002736 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I19 compound treatment 138998.0 -18300.0 -0.48 126055.0 -2200.0 -0.06 143368.0 -2980.98881695099 -0.0740224944832752 -0.3585 -0.7282 3480112 BSPBio_002737 CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I20 compound treatment 158644.0 1380.0 0.03 151099.0 22800.0 0.61 148301.0 1952.01118304901 0.047692049545443 0.4001 0.6519 3198547 BSPBio_002738 CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I21 compound treatment 156792.0 -469.0 -0.01 131667.0 3410.0 0.1 151688.0 5339.01118304901 0.129021366471645 0.1241 0.7651 1045399 BSPBio_002739 CC(=O)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I22 compound treatment 134466.0 -22800.0 -0.61 147843.0 19600.0 0.53 126738.0 -19610.988816951 -0.515455356790544 -0.3446 -0.3593 1233 BSPBio_002740 CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I23 mock treatment 142152.0 -15100.0 -0.4 131050.0 2790.0 0.08 149429.0 3080.01118304901 0.0749762078595603 -0.1385 -0.3378 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 I24 mock treatment 153155.0 -4110.0 -0.1 130463.0 2210.0 0.06 159983.0 13634.011183049 0.320917207152866 0.1621 0.4722 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J01 mock treatment 136621.0 -20600.0 -0.55 111183.0 -17100.0 -0.53 123813.0 -22535.988816951 -0.598512095414302 -0.9685 -0.9987 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J02 mock treatment 139012.0 -18200.0 -0.48 113856.0 -14400.0 -0.44 131751.0 -14597.988816951 -0.377034049419005 -0.7511 -0.9951 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J03 compound treatment 161459.0 4200.0 0.1 139775.0 11500.0 0.32 145404.0 -944.988816950994 -0.023308243483146 0.2313 0.6851 3173492 BSPBio_002741 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J04 compound treatment 173696.0 16400.0 0.39 128650.0 392.0 0.01 130973.0 -15375.988816951 -0.398200003410033 0.0021 0.0037 2060305 BSPBio_002742 CCCCC[C@H](CC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J05 compound treatment 167379.0 10100.0 0.24 125024.0 -3230.0 -0.1 136180.0 -10168.988816951 -0.258681619348979 -0.0628 -0.1705 2060503 BSPBio_002743 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J06 compound treatment 182524.0 25300.0 0.59 135449.0 7190.0 0.2 141640.0 -4708.98881695099 -0.117605201901236 0.3873 0.6142 3177461 BSPBio_002744 CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J07 compound treatment 151723.0 -5540.0 -0.14 114804.0 -13500.0 -0.41 144201.0 -2147.98881695099 -0.0531909729122418 -0.3493 -0.7977 2060439 BSPBio_002745 COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J08 compound treatment 162798.0 5540.0 0.14 161498.0 33200.0 0.86 156935.0 10586.011183049 0.251573271032601 0.7193 0.795 3057756 BSPBio_002746 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J09 compound treatment 164616.0 7360.0 0.18 133854.0 5600.0 0.16 153443.0 7094.01118304901 0.170469546916898 0.2939 0.9988 2060248 BSPBio_002747 OC1=Cc2c(O)cc(O)cc2OC1(O)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J10 compound treatment 174073.0 16800.0 0.4 179178.0 50900.0 1.24 148312.0 1963.01118304901 0.0479590860754541 0.9755 0.7469 1098 BSPBio_002748 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J11 compound treatment 168170.0 10900.0 0.26 125386.0 -2870.0 -0.08 144303.0 -2045.98881695099 -0.0506480573893028 0.0742 0.2638 2060042 BSPBio_002749 CCC(C)c1cnc(CC(C)C)c(=O)n1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J12 compound treatment 211570.0 54300.0 1.16 127050.0 -1210.0 -0.04 222132.0 75783.011183049 1.49508674264215 1.5143 0.7993 3047 BSPBio_002750 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J13 compound treatment 176007.0 18700.0 0.44 157133.0 28900.0 0.76 163320.0 16971.011183049 0.395337909387131 0.9205 0.9573 2557 BSPBio_002751 COS(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J14 compound treatment 146826.0 -10400.0 -0.27 111361.0 -16900.0 -0.52 133135.0 -13213.988816951 -0.339662356024425 -0.6536 -0.9618 1107153 BSPBio_002752 CC(=O)c1cc2C=CC(C)(C)Oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J15 compound treatment 158096.0 835.0 0.02 122432.0 -5830.0 -0.17 139666.0 -6682.98881695099 -0.168011704076857 -0.1848 -0.7638 2069241 BSPBio_002753 COc1ccc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J16 compound treatment 155215.0 -2050.0 -0.05 105132.0 -23100.0 -0.74 119107.0 -27241.988816951 -0.735853677500189 -0.8789 -0.844 2060197 BSPBio_002754 COC1(C)CCC2OC2(C)CCC3C1CC3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J17 compound treatment 165333.0 8070.0 0.2 131653.0 3400.0 0.1 137002.0 -9346.98881695099 -0.237108185012045 0.0327 0.1014 1661997 BSPBio_002755 CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J18 compound treatment 134002.0 -23300.0 -0.62 119079.0 -9180.0 -0.28 127853.0 -18495.988816951 -0.484245106874394 -0.7995 -0.9551 2060191 BSPBio_002756 CC1(C)CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J19 compound treatment 147053.0 -10200.0 -0.26 108027.0 -20200.0 -0.64 140960.0 -5388.98881695099 -0.134893946879952 -0.5965 -0.8512 1007364 BSPBio_002757 CCOC(=O)C1C(C=C(C)C)C1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J20 compound treatment 153487.0 -3770.0 -0.1 136617.0 8360.0 0.24 140415.0 -5933.98881695099 -0.14880727265904 -0.0051 -0.0172 3055391 BSPBio_002758 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J21 compound treatment 160273.0 3010.0 0.07 144770.0 16500.0 0.45 144320.0 -2028.98881695099 -0.0502244048032883 0.2746 0.5966 2857 BSPBio_002759 O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J22 compound treatment 197992.0 40700.0 0.9 168681.0 40400.0 1.02 169478.0 23129.011183049 0.528722815659963 1.4161 0.9687 3198645 BSPBio_002760 CC(C)CCCC(C)C1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J23 mock treatment 169568.0 12300.0 0.3 126976.0 -1280.0 -0.04 149432.0 3083.01118304901 0.0750485059200392 0.1926 0.6262 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 J24 mock treatment 181162.0 23900.0 0.56 115490.0 -12800.0 -0.39 194095.0 47746.011183049 1.01586350437579 0.6827 0.5588 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K01 mock treatment 145616.0 -11600.0 -0.3 112674.0 -15600.0 -0.48 138766.0 -7582.98881695099 -0.191216144903177 -0.5616 -0.9386 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K02 mock treatment 150555.0 -6710.0 -0.17 114148.0 -14100.0 -0.43 124755.0 -21593.988816951 -0.571574516201023 -0.6782 -0.9206 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K03 compound treatment 181077.0 23800.0 0.55 181675.0 53400.0 1.29 156542.0 10193.011183049 0.24253506575444 1.2067 0.845 3198536 BSPBio_002761 COc1ccc2C[C@H]3N(C)CC[C@]4([C@H]5Oc1c24)C3=CC[C@@H]5O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K04 compound treatment 175128.0 17900.0 0.42 135924.0 7670.0 0.22 155748.0 9399.01118304901 0.224205978852044 0.4984 0.9491 1040 BSPBio_002762 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(Cc4ccccc4)NC(=O)C5CCCN5C(=O)C(Cc6ccccc6)NC1=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K05 compound treatment 181969.0 24700.0 0.57 155219.0 27000.0 0.71 163717.0 17368.011183049 0.404089711353918 0.9748 0.976 3079231 BSPBio_002763 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K06 compound treatment 164635.0 7370.0 0.18 153524.0 25300.0 0.67 157083.0 10734.011183049 0.254971161578508 0.638 0.863 1449108 BSPBio_002764 Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K07 compound treatment 173548.0 16300.0 0.39 128329.0 71.3 0.0 165507.0 19158.011183049 0.443285452515202 0.4806 0.8167 1087705 BSPBio_002765 CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K08 compound treatment 155779.0 -1480.0 -0.04 117282.0 -11000.0 -0.33 149296.0 2947.01118304901 0.0717695795619501 -0.1718 -0.5025 1402956 BSPBio_002766 CC(N)C(O)c1ccc(O)c(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K09 compound treatment 169053.0 11800.0 0.28 146100.0 17800.0 0.49 150463.0 4114.01118304901 0.0998119130021384 0.5019 0.8786 1492782 BSPBio_002767 OCNC(=O)c1cccnc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K10 compound treatment 125815.0 -31400.0 -0.87 113846.0 -14400.0 -0.44 117427.0 -28921.988816951 -0.786032074621057 -1.2103 -0.9669 3055414 BSPBio_002768 OC[C@@H]1CCCN2CCCC[C@H]12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K11 compound treatment 178309.0 21000.0 0.49 160717.0 32500.0 0.84 175213.0 28864.011183049 0.648555793171328 1.1446 0.9777 80 BSPBio_002769 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K12 compound treatment 173550.0 16300.0 0.39 182162.0 53900.0 1.3 180690.0 34341.011183049 0.759254109650811 1.4145 0.9082 2572 BSPBio_002770 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K13 compound treatment 130217.0 -27000.0 -0.74 118498.0 -9760.0 -0.29 117854.0 -28494.988816951 -0.773219806639917 -1.0408 -0.9403 2060166 BSPBio_002771 CC1(C)CC2C1CCC(=C)/C(=N\O)/CCC2=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K14 compound treatment 142782.0 -14500.0 -0.38 129591.0 1330.0 0.04 137723.0 -8625.98881695099 -0.218284448679315 -0.322 -0.7349 4624 BSPBio_002772 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K15 compound treatment 152794.0 -4470.0 -0.11 144991.0 16700.0 0.46 139995.0 -6353.98881695099 -0.159564213385338 0.1066 0.2144 878 BSPBio_002773 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K16 compound treatment 163295.0 6030.0 0.15 131603.0 3350.0 0.1 143924.0 -2424.98881695099 -0.0601053946816067 0.106 0.5694 3172974 BSPBio_002774 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K17 compound treatment 164704.0 7440.0 0.18 136390.0 8130.0 0.23 140102.0 -6246.98881695099 -0.15682087501115 0.1465 0.4418 1047 BSPBio_002775 CN(C)CCCN1c2ccccc2Sc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K18 compound treatment 156949.0 -312.0 -0.01 127154.0 -1100.0 -0.03 138837.0 -7511.98881695099 -0.189380453584125 -0.1324 -0.6887 1602 BSPBio_002776 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K19 compound treatment 172874.0 15600.0 0.37 148420.0 20200.0 0.54 154410.0 8061.01118304901 0.193109275268138 0.6404 0.9324 681 BSPBio_002777 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K20 compound treatment 181918.0 24700.0 0.57 144508.0 16300.0 0.44 169611.0 23262.011183049 0.531548856585339 0.8939 0.9947 2060451 BSPBio_002778 CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K21 compound treatment 165311.0 8050.0 0.2 131292.0 3030.0 0.09 156187.0 9838.01118304901 0.23435145773576 0.2987 0.9404 907089 BSPBio_002779 Cn1c(=O)n(C)c2ncn(CCCl)c2c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K22 compound treatment 128011.0 -29200.0 -0.8 116320.0 -11900.0 -0.36 115199.0 -31149.988816951 -0.853541511374621 -1.1649 -0.9504 989 BSPBio_002780 NC(=N)NCCCCNC(=N)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K23 mock treatment 167554.0 10300.0 0.25 137716.0 9460.0 0.27 157578.0 11229.011183049 0.266312709890595 0.4506 0.9995 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 K24 mock treatment 162978.0 5720.0 0.14 133183.0 4930.0 0.14 159467.0 13118.011183049 0.309270898069853 0.3405 0.9268 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L01 mock treatment 139051.0 -18200.0 -0.48 117480.0 -10800.0 -0.33 131597.0 -14751.988816951 -0.381214641387529 -0.686 -0.9871 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L02 mock treatment 143954.0 -13300.0 -0.35 125510.0 -2750.0 -0.08 142212.0 -4136.98881695099 -0.103122976283423 -0.3058 -0.8267 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L03 compound treatment 189702.0 32400.0 0.74 194451.0 66200.0 1.54 172337.0 25988.011183049 0.588976008072486 1.6559 0.9159 3055569 BSPBio_002781 OCc1cccnc1.OC(C(O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L04 compound treatment 171644.0 14400.0 0.34 140518.0 12300.0 0.34 144257.0 -2091.98881695099 -0.0517946501554955 0.365 0.7504 3172979 BSPBio_002782 C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L05 compound treatment 161878.0 4620.0 0.11 122377.0 -5880.0 -0.17 132688.0 -13660.988816951 -0.351693479183008 -0.2382 -0.5829 1338 BSPBio_002783 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L06 compound treatment 124127.0 -33100.0 -0.92 114848.0 -13400.0 -0.41 137333.0 -9015.98881695099 -0.228455062845675 -0.8996 -0.8712 3046390 BSPBio_002784 CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L07 compound treatment 151427.0 -5830.0 -0.15 106996.0 -21300.0 -0.67 127958.0 -18390.988816951 -0.481318646480188 -0.7506 -0.895 2060488 BSPBio_002785 CC(=CCC[C@@](C)(O)C=C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L08 compound treatment 183416.0 26200.0 0.6 164392.0 36100.0 0.92 159422.0 13073.011183049 0.3082534487904 1.0606 0.925 1053058 BSPBio_002786 COc1cc(OC)c2c(=O)c(O)c(oc2c1)c3ccc(OC)c(OC)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L09 compound treatment 189896.0 32600.0 0.74 152536.0 24300.0 0.65 157420.0 11071.011183049 0.262696423887916 0.9523 0.9361 3177316 BSPBio_002787 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L10 compound treatment 164837.0 7580.0 0.18 144481.0 16200.0 0.44 152200.0 5851.01118304901 0.141161622543594 0.4445 0.8869 910 BSPBio_002788 CN1CC(CNC(=O)OCc2ccccc2)C[C@@H]3C1Cc4cn(C)c5cccc3c45 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L11 compound treatment 176191.0 18900.0 0.45 149279.0 21000.0 0.57 167701.0 21352.011183049 0.490745161288574 0.8677 0.9952 1591 BSPBio_002789 CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L12 compound treatment 157172.0 -88.6 0.0 138708.0 10500.0 0.29 152369.0 6020.01118304901 0.145160098469891 0.2511 0.7701 2060173 BSPBio_002790 CC(C)C1CCC(C)(O)C2CCC(=CC12)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L13 compound treatment 140665.0 -16600.0 -0.44 129806.0 1550.0 0.04 136303.0 -10045.988816951 -0.255445792243942 -0.3735 -0.7361 3173991 BSPBio_002791 C[C@@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L14 compound treatment 138128.0 -19100.0 -0.51 130632.0 2370.0 0.07 140692.0 -5656.98881695099 -0.141729380635564 -0.3351 -0.6313 1952709 BSPBio_002792 COc1ccc2c(C)cc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L15 compound treatment 154734.0 -2530.0 -0.06 124386.0 -3870.0 -0.11 139403.0 -6945.98881695099 -0.174778016681488 -0.2034 -0.9325 2069254 BSPBio_002793 CCCCCc1c(C(=O)O)c(O)cc2OC(=O)c3c(cc(OC)cc3Oc12)C(=O)CCCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L16 compound treatment 197705.0 40400.0 0.9 154088.0 25800.0 0.68 161566.0 15217.011183049 0.356413075110291 1.1193 0.9454 2060362 BSPBio_002794 COc1ccc(cc1)c2c(OC)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L17 compound treatment 178661.0 21400.0 0.5 138243.0 9990.0 0.28 142805.0 -3543.98881695099 -0.0881672035283616 0.3997 0.6886 1286 BSPBio_002795 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L18 compound treatment 151012.0 -6250.0 -0.16 119495.0 -8760.0 -0.26 132113.0 -14235.988816951 -0.367224501105123 -0.4556 -0.9515 2069324 BSPBio_002796 COc1cc(/C=C/C(=O)O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L19 compound treatment 125103.0 -32200.0 -0.89 100493.0 -27800.0 -0.9 112860.0 -33488.988816951 -0.92562502977028 -1.5677 -0.9999 1317 BSPBio_002797 Fc1ccc(cc1)C(c2ccccc2)(c3ccccc3F)n4ccnc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L20 compound treatment 149662.0 -7600.0 -0.19 106512.0 -21700.0 -0.69 124026.0 -22322.988816951 -0.592405240221388 -0.8509 -0.917 1099943 BSPBio_002798 COc1c2C=CC(C)(C)Oc2c(CC=C(C)C)c3oc(=O)c(c(O)c13)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L21 compound treatment 180628.0 23400.0 0.54 130984.0 2730.0 0.08 151029.0 4680.01118304901 0.113336547751222 0.4248 0.7568 2060426 BSPBio_002799 COc1c(O)cccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L22 compound treatment 159721.0 2460.0 0.06 135427.0 7170.0 0.2 144421.0 -1927.98881695099 -0.0477083911659337 0.1246 0.5745 2069297 BSPBio_002800 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L23 mock treatment 168406.0 11100.0 0.27 137844.0 9590.0 0.27 167786.0 21437.011183049 0.492571104505268 0.5947 0.9559 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 L24 mock treatment 161432.0 4170.0 0.1 138837.0 10600.0 0.3 154153.0 7804.01118304901 0.18710592562526 0.3379 0.9271 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M01 mock treatment 97497.0 -59800.0 -1.83 70522.0 -57700.0 -2.14 103128.0 -43220.988816951 -1.23963721655921 -3.0084 -0.9775 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M02 mock treatment 126786.0 -30500.0 -0.84 118866.0 -9390.0 -0.28 130146.0 -16202.988816951 -0.420824971575749 -0.8902 -0.9086 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M03 compound treatment 145874.0 -11400.0 -0.29 140059.0 11800.0 0.33 139579.0 -6769.98881695099 -0.170248664796913 -0.0788 -0.1667 3079366 BSPBio_002801 O[C@@H]1[C@H]2COC(O2)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M04 compound treatment 136854.0 -20400.0 -0.54 145337.0 17100.0 0.47 139217.0 -7131.98881695099 -0.179570554633727 -0.1481 -0.2007 3172730 BSPBio_002802 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M05 compound treatment 144241.0 -13000.0 -0.34 120778.0 -7480.0 -0.22 136904.0 -9444.98881695099 -0.239673871416997 -0.4626 -0.9824 1006766 BSPBio_002803 OC(=O)c1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M06 compound treatment 126987.0 -30300.0 -0.83 108261.0 -20000.0 -0.63 128835.0 -17513.988816951 -0.456959936626888 -1.1067 -0.9723 829 BSPBio_002804 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M07 compound treatment 140124.0 -17100.0 -0.45 130740.0 2480.0 0.07 147185.0 836.011183049006 0.0205001757837849 -0.2074 -0.4536 846 BSPBio_002805 Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M08 compound treatment 137488.0 -19800.0 -0.52 121527.0 -6730.0 -0.2 135910.0 -10438.988816951 -0.26579417645097 -0.5722 -0.9206 1008178 BSPBio_002806 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M09 compound treatment 139675.0 -17600.0 -0.46 106097.0 -22200.0 -0.7 131180.0 -15168.988816951 -0.392557272250431 -0.8994 -0.9691 2060286 BSPBio_002807 CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M10 compound treatment 147359.0 -9900.0 -0.25 145951.0 17700.0 0.48 136271.0 -10077.988816951 -0.256287372462937 -0.0169 -0.028 1610 BSPBio_002808 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M11 compound treatment 141276.0 -16000.0 -0.42 118839.0 -9420.0 -0.28 138138.0 -8210.98881695099 -0.207491345406275 -0.5254 -0.9608 3055336 BSPBio_002809 Oc1ccc2sc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M12 compound treatment 136170.0 -21100.0 -0.56 132886.0 4630.0 0.13 142906.0 -3442.98881695099 -0.0856258036607412 -0.2979 -0.5101 1599 BSPBio_002810 C=CCc1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M13 compound treatment 103092.0 -54200.0 -1.62 83690.0 -44600.0 -1.56 115203.0 -31145.988816951 -0.853419310394091 -2.3266 -0.9681 2060254 BSPBio_002811 CC(=O)CC1CCCCN1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M14 compound treatment 126691.0 -30600.0 -0.84 124171.0 -4090.0 -0.12 123061.0 -23287.988816951 -0.620147104893857 -0.9133 -0.8681 1065857 BSPBio_002812 NC(CNC(=O)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M15 compound treatment 147038.0 -10200.0 -0.26 127526.0 -732.0 -0.02 141238.0 -5110.98881695099 -0.127816402903202 -0.2381 -0.8114 1984013 BSPBio_002813 C/C=C/c1ccc2OCOc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M16 compound treatment 152028.0 -5230.0 -0.13 144674.0 16400.0 0.45 150664.0 4315.01118304901 0.104620490562997 0.243 0.5066 2060361 BSPBio_002814 C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@]43C)C2CC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M17 compound treatment 136848.0 -20400.0 -0.54 117207.0 -11100.0 -0.33 136368.0 -9980.98881695099 -0.253736897113175 -0.6532 -0.9515 3079232 BSPBio_002815 COc1ccc2c(=O)ccoc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M18 compound treatment 145440.0 -11800.0 -0.31 125456.0 -2800.0 -0.08 133131.0 -13217.988816951 -0.339769852608401 -0.4202 -0.9047 2069279 BSPBio_002816 CCC(C)C(NC)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M19 compound treatment 137269.0 -20000.0 -0.53 120257.0 -8000.0 -0.24 133117.0 -13231.988816951 -0.340146114006343 -0.6413 -0.9505 2069285 BSPBio_002817 CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc2cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M20 compound treatment 99366.0 -57900.0 -1.76 80527.0 -47700.0 -1.69 102555.0 -43793.988816951 -1.25887050371693 -2.717 -0.9902 3055475 BSPBio_002818 COc1ccc(/C=C/C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M21 compound treatment 155717.0 -1540.0 -0.04 125890.0 -2370.0 -0.07 150543.0 4194.01118304901 0.10172652267883 -0.0036 -0.0282 1050711 BSPBio_002819 COc1cc(OC)cc(OC)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M22 compound treatment 610162.0 453000.0 4.83 480531.0 352000.0 4.49 527152.0 380803.011183049 4.23489723076647 7.8279 0.9985 2069274 BSPBio_002820 CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M23 mock treatment 156113.0 -1150.0 -0.03 126775.0 -1480.0 -0.04 153506.0 7157.01118304901 0.171948784406929 0.0577 0.3213 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 M24 mock treatment 147855.0 -9410.0 -0.24 131641.0 3380.0 0.1 154910.0 8561.01118304901 0.204760827735996 0.0347 0.1049 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N01 mock treatment 166656.0 9400.0 0.23 126043.0 -2210.0 -0.06 152629.0 6280.01118304901 0.151303139558826 0.1815 0.6456 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N02 mock treatment 149321.0 -7940.0 -0.2 113946.0 -14300.0 -0.44 139196.0 -7152.98881695099 -0.180112024945367 -0.4746 -0.9197 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N03 compound treatment 164218.0 6960.0 0.17 118692.0 -9570.0 -0.29 142831.0 -3517.98881695099 -0.0875128187337358 -0.1187 -0.3434 1040795 BSPBio_002821 COc1cccc(O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N04 compound treatment 238174.0 80900.0 1.62 99709.0 -28500.0 -0.93 105497.0 -40851.988816951 -1.16102494017003 -0.2702 -0.1228 2060373 BSPBio_002822 COc1c(O)cc2c(cc(=O)oc2c1OC)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N05 compound treatment 122428.0 -34800.0 -0.97 114070.0 -14200.0 -0.43 115773.0 -30575.988816951 -0.836042651656271 -1.2954 -0.9565 3650211 BSPBio_002823 COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23.OC(C(O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N06 compound treatment 176805.0 19500.0 0.46 147389.0 19100.0 0.52 147964.0 1615.01118304901 0.0395017397996595 0.5877 0.8466 1004889 BSPBio_002824 CC(=O)Nc1cccc(O)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N07 compound treatment 154307.0 -2950.0 -0.07 110881.0 -17400.0 -0.54 131587.0 -14761.988816951 -0.381486262843417 -0.5747 -0.8642 1025940 BSPBio_002825 Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N08 compound treatment 174523.0 17300.0 0.41 140233.0 12000.0 0.33 163313.0 16964.011183049 0.395183403059716 0.6564 0.9962 2069270 BSPBio_002826 CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N09 compound treatment 146921.0 -10300.0 -0.27 112051.0 -16200.0 -0.5 138927.0 -7421.98881695099 -0.187054784345016 -0.5509 -0.9224 3198534 BSPBio_002827 OCC(O)CC(O)CCCCCCCCCCCC=C.OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N10 compound treatment 190018.0 32800.0 0.74 159318.0 31100.0 0.81 167617.0 21268.011183049 0.488939772224468 1.1778 0.9801 2060214 BSPBio_002828 COc1c(ccc2OC(C)(C)C=Cc12)c3coc4cc5OC(C)(C)C(O)Cc5cc4c3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N11 compound treatment 173650.0 16400.0 0.39 162857.0 34600.0 0.89 156374.0 10025.011183049 0.238664550373145 0.8762 0.8762 1049466 BSPBio_002829 COc1cc(C)c2C(=O)Oc3c(C)c(O)c4C(=O)OC(O)c4c3Oc2c1C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N12 compound treatment 185403.0 28100.0 0.65 135166.0 6910.0 0.2 186872.0 40523.011183049 0.880034716223962 0.9943 0.8962 2060174 BSPBio_002830 CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3c(=O)c(O)c(oc13)c4ccccc4)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N13 compound treatment 157032.0 -229.0 -0.01 127583.0 -675.0 -0.02 147057.0 708.011183049006 0.0173687051104135 -0.0046 -0.1716 2069233 BSPBio_002831 COc1ccc2C3CCC4(C)C(O)[C@H](O)CC4C3CCc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N14 compound treatment 166948.0 9690.0 0.23 129391.0 1130.0 0.03 145892.0 -456.988816950994 -0.0112536032596764 0.1479 0.6235 2069249 BSPBio_002832 COc1ccc(cc1)c2coc3c(O)c(OC)ccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N15 compound treatment 161310.0 4050.0 0.1 114370.0 -13900.0 -0.43 141034.0 -5314.98881695099 -0.133008710592757 -0.2647 -0.5797 1140 BSPBio_002833 CC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N16 compound treatment 187869.0 30600.0 0.7 126723.0 -1530.0 -0.04 109694.0 -36654.988816951 -1.025231075841 -0.2145 -0.1728 1044412 BSPBio_002834 Oc1cc2ccccc2oc1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N17 compound treatment 252965.0 95700.0 1.85 330452.0 202000.0 3.37 417986.0 271637.011183049 3.57301895454135 5.0789 0.9673 1495 BSPBio_002835 OC(=O)CCCCC1CCSS1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N18 compound treatment 151848.0 -5410.0 -0.14 147681.0 19400.0 0.53 141743.0 -4605.98881695099 -0.114993307917909 0.1578 0.2842 3059435 BSPBio_002836 CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N19 compound treatment 150813.0 -6450.0 -0.16 114053.0 -14200.0 -0.44 126331.0 -20017.988816951 -0.526909198394121 -0.6504 -0.9251 1262 BSPBio_002837 NC[C@H]1CC[C@@H](CC1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N20 compound treatment 194616.0 37400.0 0.84 139473.0 11200.0 0.31 169523.0 23174.011183049 0.529679249202605 0.9693 0.9334 1308020 BSPBio_002838 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N21 compound treatment 161788.0 4530.0 0.11 118534.0 -9720.0 -0.29 150638.0 4289.01118304901 0.103998836965621 -0.0448 -0.1356 2069229 BSPBio_002839 Oc1ccc2oc3ccccc3c(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N22 compound treatment 152855.0 -4410.0 -0.11 143281.0 15000.0 0.41 145909.0 -439.988816950994 -0.0108343637499792 0.1678 0.3923 3198325 BSPBio_002840 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(O)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N23 mock treatment 165489.0 8230.0 0.2 138900.0 10600.0 0.3 150652.0 4303.01118304901 0.104333586486802 0.3474 0.9309 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 N24 mock treatment 142273.0 -15000.0 -0.39 118472.0 -9790.0 -0.29 146225.0 -123.988816950994 -0.00304995705525482 -0.3982 -0.8121 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O01 mock treatment 139120.0 -18100.0 -0.48 131236.0 2980.0 0.09 140657.0 -5691.98881695099 -0.142622974024438 -0.3096 -0.6105 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O02 mock treatment 152910.0 -4350.0 -0.11 134470.0 6210.0 0.18 142751.0 -3597.98881695099 -0.0895266718141835 -0.0134 -0.0594 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O03 compound treatment 160924.0 3660.0 0.09 132935.0 4680.0 0.13 144557.0 -1791.98881695099 -0.0443231427659047 0.1036 0.62 966 BSPBio_002841 OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O04 compound treatment 173679.0 16400.0 0.39 142473.0 14200.0 0.39 151607.0 5258.01118304901 0.127097075899343 0.5248 0.9251 3058484 BSPBio_002842 CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O05 compound treatment 176371.0 19100.0 0.45 130424.0 2170.0 0.06 151660.0 5311.01118304901 0.128356293016545 0.3702 0.7834 352677 BSPBio_002843 COc1ccccc1N2CCNCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O06 compound treatment 148601.0 -8660.0 -0.22 141936.0 13700.0 0.38 136535.0 -9813.98881695099 -0.249349817905262 -0.054 -0.1071 2060300 BSPBio_002844 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4cc(ccc4OC)c5cc(=O)c6c(O)cc(O)cc6o5)c3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O07 compound treatment 179100.0 21800.0 0.51 129450.0 1190.0 0.03 154604.0 8255.01118304901 0.197634480768892 0.4289 0.7816 1019888 BSPBio_002845 NCC(=O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O08 compound treatment 171447.0 14200.0 0.34 136489.0 8230.0 0.23 158649.0 12300.011183049 0.290731082990022 0.4975 0.9885 1052338 BSPBio_002846 COc1cc2C(C)NCCc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O09 compound treatment 180475.0 23200.0 0.54 155023.0 26800.0 0.71 163069.0 16720.011183049 0.389793577740426 0.9451 0.9731 1554635 BSPBio_002847 COc1cc(OC)c2c(=O)cc(oc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O10 compound treatment 130826.0 -26400.0 -0.72 152691.0 24400.0 0.65 128204.0 -18144.988816951 -0.474470829567898 -0.3129 -0.2902 401 BSPBio_002848 COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O11 compound treatment 168188.0 10900.0 0.26 144369.0 16100.0 0.44 164004.0 17655.011183049 0.410403252060985 0.6439 0.979 2069244 BSPBio_002849 CC(=O)OCC(O)/C=C/CCCCCCCCCCCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O12 compound treatment 146342.0 -10900.0 -0.28 123635.0 -4620.0 -0.14 148728.0 2379.01118304901 0.0580439002641549 -0.208 -0.6532 2060502 BSPBio_002850 COc1cc(cc(OC)c1O)C(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O13 compound treatment 136476.0 -20800.0 -0.55 112252.0 -16000.0 -0.49 136083.0 -10265.988816951 -0.261235364290626 -0.7558 -0.9606 647 BSPBio_002851 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O14 compound treatment 147434.0 -9830.0 -0.25 132314.0 4060.0 0.12 148351.0 2002.01118304901 0.0489056978293652 -0.0507 -0.1796 2069286 BSPBio_002852 CC(C)C(C)/C=C/C(C)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O15 compound treatment 162482.0 5220.0 0.13 136405.0 8150.0 0.23 149518.0 3169.01118304901 0.0771204523102184 0.251 0.9164 4313 BSPBio_002853 CC(N)Cc1ccc(O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O16 compound treatment 169492.0 12200.0 0.29 153988.0 25700.0 0.68 158349.0 12000.011183049 0.283907767443401 0.7272 0.9151 3173993 BSPBio_002854 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O17 compound treatment 189801.0 32500.0 0.74 127748.0 -510.0 -0.01 160664.0 14315.011183049 0.336230292558033 0.612 0.754 2060176 BSPBio_002855 CC(=O)/C=C\[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O18 compound treatment 126159.0 -31100.0 -0.86 106506.0 -21800.0 -0.69 109618.0 -36730.988816951 -1.02765154461844 -1.4853 -0.9871 2069278 BSPBio_002856 Cc1cc(O)c(C=O)c(O)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O19 compound treatment 143750.0 -13500.0 -0.35 115873.0 -12400.0 -0.38 118695.0 -27653.988816951 -0.748102305255032 -0.8525 -0.9384 3078269 BSPBio_002857 OCC(O)CC(O)CCCCCCCCCCCC=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O20 compound treatment 172987.0 15700.0 0.37 136052.0 7790.0 0.22 148688.0 2339.01118304901 0.0570753922585522 0.376 0.8587 2060427 BSPBio_002858 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O21 compound treatment 175956.0 18700.0 0.44 148355.0 20100.0 0.54 159895.0 13546.011183049 0.318933670629356 0.7522 0.9785 3054108 BSPBio_002859 Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O22 compound treatment 142857.0 -14400.0 -0.38 197109.0 68900.0 1.59 142052.0 -4296.98881695099 -0.107168386011079 0.6403 0.3906 1353 BSPBio_002860 COC(=O)/C(=C/1\OC(=O)C(C1=O)c2ccccc2)/c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O23 mock treatment 185134.0 27900.0 0.64 157812.0 29600.0 0.77 172119.0 25770.011183049 0.584418034983164 1.1536 0.9931 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 O24 mock treatment 148896.0 -8360.0 -0.21 126336.0 -1920.0 -0.06 155915.0 9566.01118304901 0.228068746454447 -0.0244 -0.0767 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P01 mock treatment 141521.0 -15700.0 -0.41 125690.0 -2570.0 -0.08 137940.0 -8408.98881695099 -0.212637043503413 -0.4043 -0.8601 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P02 mock treatment 145460.0 -11800.0 -0.31 119860.0 -8400.0 -0.25 132248.0 -14100.988816951 -0.363572535899598 -0.5315 -0.9891 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P03 compound treatment 153675.0 -3590.0 -0.09 123410.0 -4850.0 -0.14 144773.0 -1575.98881695099 -0.0389528158353514 -0.1574 -0.9055 1913676 BSPBio_002861 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P04 compound treatment 165236.0 7980.0 0.19 139517.0 11300.0 0.31 134834.0 -11514.988816951 -0.294269681136944 0.1233 0.2613 2060170 BSPBio_002862 CC(=O)OC1CCC2(O)CC1(C)CCC3C2CC3(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P05 compound treatment 148005.0 -9260.0 -0.24 119738.0 -8520.0 -0.26 131679.0 -14669.988816951 -0.378988056081048 -0.5035 -0.9774 3058489 BSPBio_002863 CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P06 compound treatment 158626.0 1370.0 0.03 123602.0 -4660.0 -0.14 126573.0 -19775.988816951 -0.520094829495404 -0.3601 -0.668 3054976 BSPBio_002864 CC(C)[C@@H]1CC[C@@H](C)CC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P07 compound treatment 146027.0 -11200.0 -0.29 121251.0 -7010.0 -0.21 134298.0 -12050.988816951 -0.308532972312323 -0.4662 -0.9873 3650212 BSPBio_002865 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P08 compound treatment 185792.0 28500.0 0.65 132650.0 4390.0 0.13 151204.0 4855.01118304901 0.117508207430129 0.5183 0.7656 41 BSPBio_002866 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P09 compound treatment 185564.0 28300.0 0.65 135882.0 7620.0 0.22 155114.0 8765.01118304901 0.209504026834977 0.6205 0.8665 3177462 BSPBio_002867 CCCCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P10 compound treatment 207316.0 50100.0 1.08 196963.0 68700.0 1.59 196106.0 49757.011183049 1.05271096726604 2.1511 0.981 2060212 BSPBio_002868 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P11 compound treatment 162791.0 5530.0 0.14 123888.0 -4370.0 -0.13 155402.0 9053.01118304901 0.216189850170541 0.1287 0.4501 1588 BSPBio_002869 CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)C)C2(C)C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P12 compound treatment 160784.0 3520.0 0.09 141898.0 13600.0 0.38 157409.0 11060.011183049 0.262444523057344 0.4192 0.8971 2060193 BSPBio_002870 CC1(C)C2CC1C(=C)C(N)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P13 compound treatment 149687.0 -7570.0 -0.19 133569.0 5310.0 0.15 138936.0 -7412.98881695099 -0.186822295063169 -0.1322 -0.4287 1497 BSPBio_002871 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P14 compound treatment 146388.0 -10900.0 -0.28 118894.0 -9360.0 -0.28 129814.0 -16534.988816951 -0.429944555370194 -0.5728 -0.9782 3650213 BSPBio_002872 CC1(C)CC2C1CC[C@]3(CBr)CCC4C(CC(=O)O)C(=O)O[C@]24C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P15 compound treatment 169756.0 12500.0 0.3 131421.0 3160.0 0.09 162578.0 16229.011183049 0.37892299143332 0.4445 0.9037 3046211 BSPBio_002873 CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](OC4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P16 compound treatment 112315.0 -44900.0 -1.3 85232.0 -43000.0 -1.49 92334.0 -54014.988816951 -1.61709069926382 -2.5452 -0.9961 2060149 BSPBio_002874 Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P17 compound treatment 169680.0 12400.0 0.3 132522.0 4260.0 0.12 146193.0 -155.988816950994 -0.00383751668167336 0.2405 0.7458 1319 BSPBio_002875 NCCCCN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P18 compound treatment 193170.0 35900.0 0.81 158836.0 30600.0 0.8 138593.0 -7755.98881695099 -0.195692711462871 0.8133 0.7065 3081416 BSPBio_002876 CC(CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P19 compound treatment 148627.0 -8630.0 -0.22 109541.0 -18700.0 -0.58 131170.0 -15178.988816951 -0.39282968134992 -0.6919 -0.9375 1039 BSPBio_002877 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P20 compound treatment 175394.0 18100.0 0.43 128202.0 -55.7 0.0 147326.0 977.011183049006 0.0239466537934728 0.2604 0.6065 2060192 BSPBio_002878 CC1(C)CC2C1CCC3(C)CCCC2(O)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P21 compound treatment 186191.0 28900.0 0.66 140619.0 12400.0 0.34 149398.0 3049.01118304901 0.0742290455184406 0.6238 0.8313 790 BSPBio_002879 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P22 compound treatment 184165.0 26900.0 0.62 153101.0 24800.0 0.66 169079.0 22730.011183049 0.520231043539175 1.0395 0.9952 2069268 BSPBio_002880 CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P23 mock treatment 165173.0 7910.0 0.19 129692.0 1430.0 0.04 151225.0 4876.01118304901 0.11800849045829 0.2033 0.8849 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2461 P24 mock treatment 177789.0 20500.0 0.48 149759.0 21500.0 0.58 159063.0 12714.011183049 0.300126191446431 0.7851 0.9692 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A01 mock treatment 128668.0 -28600.0 -0.78 114288.0 -14000.0 -0.43 129704.0 -16644.988816951 -0.432970771426785 -0.9483 -0.9572 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A02 mock treatment 125013.0 -32200.0 -0.89 114106.0 -14200.0 -0.43 120814.0 -25534.988816951 -0.685494895179249 -1.1616 -0.963 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A03 compound treatment 147970.0 -9290.0 -0.24 141746.0 13500.0 0.37 143583.0 -2765.98881695099 -0.0686348012567426 0.0379 0.0846 2060246 BSPBio_002881 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A04 compound treatment 146179.0 -11100.0 -0.29 129217.0 959.0 0.03 143871.0 -2477.98881695099 -0.0614298157441012 -0.1846 -0.6281 3174107 BSPBio_002882 CN[C@@H]1C(O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A05 compound treatment 140659.0 -16600.0 -0.44 122714.0 -5540.0 -0.16 138123.0 -8225.98881695099 -0.207880929705207 -0.4668 -0.9145 2060175 BSPBio_002883 C[C@](O)(CCC1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C)C=C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A06 compound treatment 161061.0 3800.0 0.09 134638.0 6380.0 0.18 151620.0 5271.01118304901 0.127405980223456 0.2321 0.966 1159 BSPBio_002884 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A07 compound treatment 112699.0 -44600.0 -1.29 97231.0 -31000.0 -1.02 115438.0 -30910.988816951 -0.846246359326696 -1.8207 -0.9854 1010689 BSPBio_002885 COc1cc(CC=C)c(OC)c2OCOc21 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A08 compound treatment 149772.0 -7490.0 -0.19 124924.0 -3330.0 -0.1 151779.0 5430.01118304901 0.131182028109647 -0.0912 -0.3623 1177 BSPBio_002886 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A09 compound treatment 154895.0 -2370.0 -0.06 123924.0 -4330.0 -0.13 144565.0 -1783.98881695099 -0.0441241051817008 -0.1336 -0.9043 2060113 BSPBio_002887 Cc1cc(O)cc(O)c1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A10 compound treatment 171068.0 13800.0 0.33 148865.0 20600.0 0.56 164966.0 18617.011183049 0.431484560639601 0.7606 0.9788 1448 BSPBio_002888 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A11 compound treatment 148695.0 -8570.0 -0.22 133664.0 5410.0 0.15 147679.0 1330.01118304901 0.0325611569561199 -0.0191 -0.0706 2060104 BSPBio_002889 COc1cc(C)c2c(=O)c3c(O)cc(O)cc3oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A12 compound treatment 158136.0 875.0 0.02 147417.0 19200.0 0.52 159814.0 13465.011183049 0.317106951285422 0.4953 0.8138 1212 BSPBio_002890 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A13 compound treatment 134619.0 -22600.0 -0.61 108054.0 -20200.0 -0.63 131896.0 -14452.988816951 -0.373101856102615 -0.9321 -0.9771 2069262 BSPBio_002891 COc1cc(/C=C/C=O)cc(OC)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A14 compound treatment 129274.0 -28000.0 -0.76 120213.0 -8040.0 -0.24 124168.0 -22180.988816951 -0.588339168107069 -0.9195 -0.9255 833 BSPBio_002892 CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A15 compound treatment 3815428.0 3660000.0 8.16 194415.0 66200.0 1.54 3371151.0 3224802.01118305 7.43891727989025 9.8979 0.8876 3078273 BSPBio_002893 COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A16 compound treatment 156860.0 -401.0 -0.01 133345.0 5090.0 0.14 141815.0 -4533.98881695099 -0.11316858377544 0.0125 0.0681 977 BSPBio_002894 C[C@@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H](O)[C@]1(O)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A17 compound treatment 145857.0 -11400.0 -0.29 123336.0 -4920.0 -0.15 140093.0 -6255.98881695099 -0.157051547176015 -0.3449 -0.9467 2060266 BSPBio_002895 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A18 compound treatment 156160.0 -1100.0 -0.03 130339.0 2080.0 0.06 146869.0 520.011183049006 0.012764600127187 0.0261 0.3881 1341 BSPBio_002896 CC(=O)OCC(COC(=O)C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A19 compound treatment 141869.0 -15400.0 -0.4 125823.0 -2430.0 -0.07 138922.0 -7426.98881695099 -0.187183951155156 -0.3819 -0.8487 2060279 BSPBio_002897 CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2CCC4C5CC(C)(C)CCC5(CC[C@]43C)C(=O)O)C1(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A20 compound treatment 154405.0 -2860.0 -0.07 126559.0 -1700.0 -0.05 144477.0 -1871.98881695099 -0.0463140970635936 -0.0969 -0.9801 1200 BSPBio_002898 NC1C[C@H]1c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A21 compound treatment 155195.0 -2070.0 -0.05 131241.0 2980.0 0.09 146658.0 309.011183049006 0.0075904729472432 0.0239 0.2379 2060109 BSPBio_002899 CC(=O)Oc1ccc2C3c4cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c4CC3(O)COc2c1OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A22 compound treatment 155544.0 -1720.0 -0.04 138820.0 10600.0 0.29 150954.0 4605.01118304901 0.111547252180936 0.2098 0.6593 1000127 BSPBio_002900 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A23 mock treatment 153184.0 -4080.0 -0.1 133795.0 5540.0 0.16 150295.0 3946.01118304901 0.095788009359555 0.0868 0.411 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 A24 mock treatment 155798.0 -1460.0 -0.04 131465.0 3210.0 0.09 152054.0 5705.01118304901 0.137703822836493 0.1115 0.6571 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B01 mock treatment 144445.0 -12800.0 -0.33 112045.0 -16200.0 -0.5 133380.0 -12968.988816951 -0.333083838533088 -0.6737 -0.9799 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B02 mock treatment 148130.0 -9130.0 -0.23 112177.0 -16100.0 -0.5 132563.0 -13785.988816951 -0.35506453729386 -0.627 -0.9588 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B03 compound treatment 194534.0 37300.0 0.84 125631.0 -2630.0 -0.08 164068.0 17719.011183049 0.411809628056875 0.6755 0.7229 1060 BSPBio_002901 CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B04 compound treatment 158889.0 1630.0 0.04 110857.0 -17400.0 -0.54 135106.0 -11242.988816951 -0.287051609353793 -0.4544 -0.741 1589 BSPBio_002902 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B05 compound treatment 180744.0 23500.0 0.55 131572.0 3310.0 0.1 156557.0 10208.011183049 0.242880447579577 0.5107 0.8432 3173860 BSPBio_002903 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B06 compound treatment 164910.0 7650.0 0.19 123039.0 -5220.0 -0.15 148705.0 2356.01118304901 0.0574870389440821 0.0516 0.2075 1581 BSPBio_002904 CNC(=N)NCCCC(N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B07 compound treatment 180616.0 23400.0 0.54 142050.0 13800.0 0.38 173444.0 27095.011183049 0.612029821497448 0.8872 0.9825 3174101 BSPBio_002905 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B08 compound treatment 163928.0 6670.0 0.16 108676.0 -19600.0 -0.61 145195.0 -1153.98881695099 -0.0284828402442338 -0.2765 -0.4352 904 BSPBio_002906 NC(=O)CN1CCCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B09 compound treatment 159971.0 2710.0 0.07 124460.0 -3800.0 -0.11 150838.0 4489.01118304901 0.108778103009969 0.037 0.2176 1291 BSPBio_002907 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B10 compound treatment 164850.0 7590.0 0.19 132031.0 3770.0 0.11 149093.0 2744.01118304901 0.0668699129304234 0.2078 0.9258 772 BSPBio_002908 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B11 compound treatment 182096.0 24800.0 0.58 155497.0 27200.0 0.72 165822.0 19473.011183049 0.450138579061096 1.0068 0.9828 728 BSPBio_002909 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B12 compound treatment 210562.0 53300.0 1.14 143561.0 15300.0 0.42 205131.0 58782.011183049 1.2131424679331 1.6037 0.9325 973 BSPBio_002910 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B13 compound treatment 164340.0 7080.0 0.17 127742.0 -516.0 -0.01 143021.0 -3327.98881695099 -0.0827342061405825 0.0434 0.2256 835 BSPBio_002911 CC(=O)OC1CN2CCC1CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B14 compound treatment 150687.0 -6570.0 -0.17 112598.0 -15700.0 -0.48 136092.0 -10256.988816951 -0.260998347802398 -0.5261 -0.9168 3054972 BSPBio_002912 CC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C2CC1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B15 compound treatment 176780.0 19500.0 0.46 113332.0 -14900.0 -0.46 156050.0 9701.01118304901 0.231188356667928 0.1338 0.1942 840551 BSPBio_002913 NCCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B16 compound treatment 156142.0 -1120.0 -0.03 94439.0 -33800.0 -1.12 136402.0 -9946.98881695099 -0.25284331483215 -0.8115 -0.7037 2060304 BSPBio_002914 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B17 compound treatment 177547.0 20300.0 0.48 119015.0 -9240.0 -0.28 136923.0 -9425.98881695099 -0.239176308884176 -0.0234 -0.0389 723 BSPBio_002915 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B18 compound treatment 152241.0 -5020.0 -0.13 123567.0 -4690.0 -0.14 161556.0 15207.011183049 0.356189939169548 0.0522 0.1296 2060308 BSPBio_002916 C/C(=C/C(=O)O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B19 compound treatment 149322.0 -7940.0 -0.2 121885.0 -6370.0 -0.19 141939.0 -4409.98881695099 -0.110028057032833 -0.2901 -0.9713 446 BSPBio_002917 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B20 compound treatment 163494.0 6230.0 0.15 128998.0 740.0 0.02 138898.0 -7450.98881695099 -0.1878040124835 -0.008 -0.0328 2060368 BSPBio_002918 CNC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B21 compound treatment 132278.0 -25000.0 -0.67 109564.0 -18700.0 -0.58 117557.0 -28791.988816951 -0.782127130749765 -1.178 -0.993 847 BSPBio_002919 CC(=CCC/C(=C/CO)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B22 compound treatment 164629.0 7370.0 0.18 145373.0 17100.0 0.47 140997.0 -5351.98881695099 -0.133951212040104 0.296 0.5715 3054980 BSPBio_002920 Nc1ncnc2n(cnc12)C3C[C@H](O)[C@@H](CO)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B23 mock treatment 163839.0 6580.0 0.16 138376.0 10100.0 0.28 152671.0 6322.01118304901 0.152294516393261 0.3442 0.9577 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 B24 mock treatment 151724.0 -5540.0 -0.14 132431.0 4170.0 0.12 167950.0 21601.011183049 0.496091435511774 0.2742 0.5181 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C01 mock treatment 143338.0 -13900.0 -0.36 114653.0 -13600.0 -0.42 138267.0 -8081.98881695099 -0.204142551579969 -0.5675 -0.9643 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C02 mock treatment 144627.0 -12600.0 -0.33 135311.0 7050.0 0.2 136652.0 -9696.98881695099 -0.246279204967432 -0.2163 -0.4744 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C03 compound treatment 160901.0 3640.0 0.09 121372.0 -6890.0 -0.21 145263.0 -1085.98881695099 -0.0267984576674779 -0.0821 -0.3639 3078456 BSPBio_002921 CC(=CCC[C@](C)(O)C1CCC(=CC1)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C04 compound treatment 157669.0 408.0 0.01 125376.0 -2880.0 -0.08 137311.0 -9037.98881695099 -0.229029591797574 -0.1752 -0.7169 1000123 BSPBio_002922 CC(=O)OCC(=O)[C@@]1(O)[C@@H](CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C05 compound treatment 176404.0 19100.0 0.45 135007.0 6750.0 0.19 148449.0 2100.01118304901 0.0512833026227509 0.4004 0.8128 2060492 BSPBio_002923 C[C@H]1C[C@@H](O)[C@]2(O)[C@@]31CC(=O)[C@@](C)(O)[C@]2(C)COC(=O)C3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C06 compound treatment 173064.0 15800.0 0.38 132993.0 4740.0 0.14 152270.0 5921.01118304901 0.142818322276999 0.3776 0.8897 1061 BSPBio_002924 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C07 compound treatment 167150.0 9890.0 0.24 130305.0 2050.0 0.06 152382.0 6033.01118304901 0.145467493931393 0.2563 0.8951 2060268 BSPBio_002925 C[C@@H]1CC[C@]2(CCC3(C)[C@]4(OC2=O)C=CC5[C@@]6(C)CCC(=O)C(C)(C)C6CC[C@]53C)C4[C@H]1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C08 compound treatment 177513.0 20300.0 0.48 133365.0 5110.0 0.15 158813.0 12464.011183049 0.294455734401895 0.5287 0.9145 1000 BSPBio_002926 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C09 compound treatment 172178.0 14900.0 0.36 125087.0 -3170.0 -0.09 151544.0 5195.01118304901 0.125599711889542 0.2242 0.5768 2060202 BSPBio_002927 CC1(C)CC2C1CCC3(C)OC2(C)CCC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C10 compound treatment 169490.0 12200.0 0.29 135490.0 7230.0 0.2 159913.0 13564.011183049 0.31933948272411 0.4722 0.984 437 BSPBio_002928 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C11 compound treatment 192600.0 35300.0 0.8 143405.0 15100.0 0.42 179482.0 33133.011183049 0.735143457957766 1.1242 0.9686 1050577 BSPBio_002929 COC(=O)Oc1ccccc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C12 compound treatment 172994.0 15700.0 0.37 134998.0 6740.0 0.19 161884.0 15535.011183049 0.363501577178162 0.5363 0.965 1005 BSPBio_002930 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C13 compound treatment 153817.0 -3440.0 -0.09 120839.0 -7420.0 -0.22 137539.0 -8809.98881695099 -0.223079541174966 -0.3068 -0.9407 2060073 BSPBio_002931 CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C14 compound treatment 149684.0 -7580.0 -0.19 127214.0 -1040.0 -0.03 143065.0 -3283.98881695099 -0.081628439835422 -0.1764 -0.8313 3079225 BSPBio_002932 OC(=O)CCC1NCC2CC1CN3CCCCC23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C15 compound treatment 130218.0 -27000.0 -0.74 100315.0 -27900.0 -0.91 117303.0 -29045.988816951 -0.789760267345046 -1.4038 -0.9962 1020994 BSPBio_002933 COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C16 compound treatment 147494.0 -9770.0 -0.25 126732.0 -1530.0 -0.04 128220.0 -18128.988816951 -0.474025853356003 -0.4444 -0.8255 1053 BSPBio_002934 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C17 compound treatment 167569.0 10300.0 0.25 122765.0 -5490.0 -0.16 139264.0 -7084.98881695099 -0.178358970053954 -0.053 -0.1528 2069261 BSPBio_002935 COc1cc2OCC3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)C3c2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C18 compound treatment 172912.0 15700.0 0.37 130630.0 2370.0 0.07 180930.0 34581.011183049 0.76402411902431 0.6957 0.8157 1012 BSPBio_002936 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C19 compound treatment 170402.0 13100.0 0.32 127919.0 -339.0 -0.01 144143.0 -2205.98881695099 -0.0546377094966604 0.1447 0.4523 2069239 BSPBio_002937 Cc1cc(O)c2C(=O)c3c(O)c(C)cc(O)c3C(=O)c2c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C20 compound treatment 179153.0 21900.0 0.51 129982.0 1720.0 0.05 164311.0 17962.011183049 0.417144418476868 0.5651 0.8533 1012497 BSPBio_002938 NC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C21 compound treatment 168945.0 11700.0 0.28 125791.0 -2470.0 -0.07 150060.0 3711.01118304901 0.0901519958780136 0.1728 0.568 2060199 BSPBio_002939 CC1(C)CC2C1CCC3(C)OC2(C)CCC3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C22 compound treatment 153947.0 -3310.0 -0.08 133553.0 5300.0 0.15 145284.0 -1064.98881695099 -0.0262784331389136 0.0236 0.1356 911 BSPBio_002940 CCCCCC(C)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C23 mock treatment 142347.0 -14900.0 -0.39 123771.0 -4490.0 -0.13 133588.0 -12760.988816951 -0.327507521052492 -0.4906 -0.9326 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 C24 mock treatment 164098.0 6840.0 0.17 137874.0 9620.0 0.27 159741.0 13392.011183049 0.315459856254308 0.4341 0.9707 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D01 mock treatment 153376.0 -3880.0 -0.1 128377.0 119.0 0.0 124238.0 -22110.988816951 -0.586336284360065 -0.3931 -0.6613 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D02 mock treatment 160652.0 3390.0 0.08 121414.0 -6840.0 -0.2 144894.0 -1454.98881695099 -0.0359477815807237 -0.0901 -0.4036 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D03 compound treatment 153054.0 -4210.0 -0.11 124536.0 -3720.0 -0.11 162610.0 16261.011183049 0.379632467647701 0.0946 0.2311 2117626 BSPBio_002941 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D04 compound treatment 151298.0 -5960.0 -0.15 103191.0 -25100.0 -0.8 127455.0 -18893.988816951 -0.495357457983382 -0.8372 -0.8759 1043296 BSPBio_002942 Cc1nccc2c3ccc(O)cc3[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D05 compound treatment 212065.0 54800.0 1.17 157193.0 28900.0 0.76 179802.0 33453.011183049 0.741546948030198 1.5426 0.9759 86 BSPBio_002943 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D06 compound treatment 156636.0 -625.0 -0.02 125268.0 -2990.0 -0.09 128330.0 -18018.988816951 -0.470967996470285 -0.3316 -0.6918 1322 BSPBio_002944 COc1cc2ccc(=O)oc2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D07 compound treatment 181346.0 24100.0 0.56 132063.0 3810.0 0.11 155023.0 8674.01118304901 0.207388947900341 0.5058 0.8335 786 BSPBio_002945 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D08 compound treatment 181702.0 24400.0 0.57 145059.0 16800.0 0.46 139862.0 -6486.98881695099 -0.162976907246735 0.4984 0.6666 1583 BSPBio_002946 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D09 compound treatment 175301.0 18000.0 0.43 172853.0 44600.0 1.11 155812.0 9463.01118304901 0.225686804162054 1.0176 0.8406 751 BSPBio_002947 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D10 compound treatment 182480.0 25200.0 0.58 160564.0 32300.0 0.84 158051.0 11702.011183049 0.27711719809177 0.9805 0.9271 767 BSPBio_002948 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D11 compound treatment 159893.0 2630.0 0.07 145343.0 17100.0 0.47 148059.0 1710.01118304901 0.0418124018730712 0.3309 0.7002 706 BSPBio_002949 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D12 compound treatment 164268.0 7010.0 0.17 144185.0 15900.0 0.44 156828.0 10479.011183049 0.249114709916036 0.4946 0.9317 598 BSPBio_002950 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D13 compound treatment 149328.0 -7930.0 -0.2 128758.0 500.0 0.01 96169.0 -50179.988816951 -1.47922331479606 -0.9627 -0.6448 1241 BSPBio_002951 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D14 compound treatment 150305.0 -6960.0 -0.18 122658.0 -5600.0 -0.17 131293.0 -15055.988816951 -0.389480364485559 -0.4231 -0.9217 1113841 BSPBio_002952 Oc1ccc2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D15 compound treatment 184332.0 27100.0 0.62 159397.0 31100.0 0.81 182230.0 35881.011183049 0.789746342922649 1.2837 0.9937 871 BSPBio_002953 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D16 compound treatment 160376.0 3120.0 0.08 105006.0 -23300.0 -0.74 134759.0 -11589.988816951 -0.296262324626292 -0.5535 -0.6916 1585 BSPBio_002954 CC(C)c1ccc(C)c2ccc(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D17 compound treatment 175353.0 18100.0 0.43 150788.0 22500.0 0.6 150558.0 4209.01118304901 0.102085401846072 0.6542 0.8763 3480067 BSPBio_002955 CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D18 compound treatment 149079.0 -8180.0 -0.21 110004.0 -18300.0 -0.57 121374.0 -24974.988816951 -0.669109564474918 -0.8355 -0.9255 1010348 BSPBio_002956 OC1=CC(=O)c2ccccc2C1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D19 compound treatment 172256.0 15000.0 0.36 122271.0 -5990.0 -0.18 133946.0 -12402.988816951 -0.317928496267863 -0.0797 -0.1561 3058009 BSPBio_002957 CCN1CCC(CNC(=O)c2cc(ccc2OC)S(=O)(=O)N)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D20 compound treatment 175987.0 18700.0 0.44 124618.0 -3640.0 -0.11 141463.0 -4885.98881695099 -0.122097799628332 0.1228 0.2608 3054057 BSPBio_002958 CC(=CCC/C(=C/CCC(C)(O)C=C)/C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D21 compound treatment 189319.0 32100.0 0.73 147515.0 19300.0 0.52 149094.0 2745.01118304901 0.0668940650494465 0.7604 0.8463 1180 BSPBio_002959 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D22 compound treatment 174835.0 17600.0 0.42 128083.0 -175.0 -0.01 147210.0 861.011183049006 0.0211114851968796 0.2495 0.5988 1009367 BSPBio_002960 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D23 mock treatment 190731.0 33500.0 0.76 151111.0 22900.0 0.61 171246.0 24897.011183049 0.566105417822334 1.1172 0.9921 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 D24 mock treatment 167800.0 10500.0 0.25 139066.0 10800.0 0.3 159828.0 13479.011183049 0.31742274665265 0.5044 0.9958 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E01 mock treatment 129783.0 -27500.0 -0.75 114076.0 -14200.0 -0.43 127825.0 -18523.988816951 -0.485025861765246 -0.9631 -0.9707 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E02 mock treatment 138358.0 -18900.0 -0.5 111849.0 -16400.0 -0.51 120805.0 -25543.988816951 -0.685758773590897 -0.9779 -0.9887 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E03 compound treatment 168501.0 11200.0 0.27 146410.0 18200.0 0.49 166840.0 20491.011183049 0.472196081578013 0.714 0.9717 2060138 BSPBio_002961 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E04 compound treatment 144222.0 -13000.0 -0.34 120841.0 -7420.0 -0.22 136592.0 -9756.98881695099 -0.24785357287512 -0.4665 -0.983 824 BSPBio_002962 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E05 compound treatment 120439.0 -36800.0 -1.04 103388.0 -24900.0 -0.8 116594.0 -29754.988816951 -0.811142552648555 -1.5258 -0.9924 2060336 BSPBio_002963 CCOc1cccc(c1)C(=O)c2ccc(O)c(O)c2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E06 compound treatment 171383.0 14100.0 0.34 139370.0 11100.0 0.31 150523.0 4174.01118304901 0.10124796302606 0.4322 0.9211 771 BSPBio_002964 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E07 compound treatment 145690.0 -11600.0 -0.3 120763.0 -7490.0 -0.22 142989.0 -3359.98881695099 -0.0835386027905562 -0.3502 -0.9146 2060220 BSPBio_002965 CC/1[C@H]2C[C@@H](C\C1=N/O)C2(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E08 compound treatment 142939.0 -14300.0 -0.37 116631.0 -11600.0 -0.35 135306.0 -11042.988816951 -0.281752770281021 -0.5821 -0.9932 705 BSPBio_002966 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E09 compound treatment 163037.0 5780.0 0.14 133846.0 5590.0 0.16 150832.0 4483.01118304901 0.108634814776695 0.2362 0.9885 891 BSPBio_002967 CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E10 compound treatment 164232.0 6970.0 0.17 137240.0 8980.0 0.25 151684.0 5335.01118304901 0.128926363312624 0.3184 0.9633 1214 BSPBio_002968 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E11 compound treatment 148750.0 -8510.0 -0.22 120222.0 -8040.0 -0.24 146657.0 308.011183049006 0.00756593398663827 -0.2603 -0.8018 2060111 BSPBio_002969 COc1cc(O)c(cc1O)C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E12 compound treatment 149977.0 -7280.0 -0.19 126520.0 -1740.0 -0.05 142596.0 -3752.98881695099 -0.0934315616250999 -0.1905 -0.89 1227 BSPBio_002970 NCCCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E13 compound treatment 134984.0 -22300.0 -0.6 111528.0 -16700.0 -0.52 129032.0 -17316.988816951 -0.451508850890307 -0.9041 -0.9936 2060222 BSPBio_002971 C/C/1=C\CCC(=O)C2CC(C)(C)C2CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E14 compound treatment 144666.0 -12600.0 -0.33 132263.0 4010.0 0.11 132742.0 -13606.988816951 -0.35023808236671 -0.3247 -0.6594 1091345 BSPBio_002972 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E15 compound treatment 195316.0 38100.0 0.85 116669.0 -11600.0 -0.35 191313.0 44964.011183049 0.964201945323738 0.8449 0.6338 3059164 BSPBio_002973 CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E16 compound treatment 175996.0 18700.0 0.44 148606.0 20300.0 0.55 157285.0 10936.011183049 0.259603705132614 0.7221 0.9613 1403 BSPBio_002974 COC(=O)C1=CCCN(C)C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E17 compound treatment 139376.0 -17900.0 -0.47 117350.0 -10900.0 -0.33 135276.0 -11072.988816951 -0.282547134054558 -0.6262 -0.9761 2060195 BSPBio_002975 CC1(C)CC23C1CCC3(C)C(O)CCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E18 compound treatment 154877.0 -2380.0 -0.06 124713.0 -3540.0 -0.1 138898.0 -7450.98881695099 -0.1878040124835 -0.2032 -0.9112 861 BSPBio_002976 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E19 compound treatment 150954.0 -6310.0 -0.16 126055.0 -2200.0 -0.06 143198.0 -3150.98881695099 -0.0782879731676695 -0.175 -0.9223 2060200 BSPBio_002977 CC12CCC3C(CC3(C)C)C(C)(O)CCC2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E20 compound treatment 165682.0 8420.0 0.2 137056.0 8800.0 0.25 151187.0 4838.01118304901 0.117103166816989 0.3286 0.9615 2081029 BSPBio_002978 CN/C(=N\C#N)/NCCSCc1nc[nH]c1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E21 compound treatment 160410.0 3150.0 0.08 127415.0 -843.0 -0.02 146223.0 -125.988816950994 -0.00309917468639219 0.029 0.3548 2060046 BSPBio_002979 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@]4(C)O[C@]43[C@H]2OC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E22 compound treatment 174555.0 17300.0 0.41 139903.0 11600.0 0.32 161082.0 14733.011183049 0.345597372140075 0.6231 0.9949 949 BSPBio_002980 OC(=O)c1cc(O)c2ccccc2n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E23 mock treatment 165908.0 8650.0 0.21 129027.0 769.0 0.02 154058.0 7709.01118304901 0.184884297549875 0.2409 0.858 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 E24 mock treatment 168323.0 11100.0 0.27 134134.0 5880.0 0.17 159383.0 13034.011183049 0.307371427613285 0.4279 0.9726 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F01 mock treatment 159844.0 2580.0 0.06 112194.0 -16100.0 -0.5 134312.0 -12036.988816951 -0.308159756188714 -0.4275 -0.7275 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F02 mock treatment 152753.0 -4510.0 -0.11 109965.0 -18300.0 -0.57 138459.0 -7889.98881695099 -0.199163705758773 -0.51 -0.8298 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F03 compound treatment 178067.0 20800.0 0.49 131564.0 3310.0 0.09 157265.0 10916.011183049 0.259145300662749 0.4861 0.8671 1509 BSPBio_002981 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F04 compound treatment 162181.0 4920.0 0.12 108718.0 -19500.0 -0.61 145162.0 -1186.98881695099 -0.0293005331682183 -0.3005 -0.4811 1002002 BSPBio_002982 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F05 compound treatment 170896.0 13600.0 0.33 128719.0 461.0 0.01 142620.0 -3728.98881695099 -0.0928266701201022 0.1427 0.4199 887 BSPBio_002983 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F06 compound treatment 139564.0 -17700.0 -0.47 117249.0 -11000.0 -0.33 150413.0 4064.01118304901 0.0986147792835341 -0.4049 -0.6959 3174608 BSPBio_002984 COC1C(O)C(O)C(O)[C@@H](O)C1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F07 compound treatment 157709.0 448.0 0.01 133855.0 5600.0 0.16 148932.0 2583.01118304901 0.0629793752741322 0.1347 0.7853 1094 BSPBio_002985 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F08 compound treatment 175264.0 18000.0 0.43 122799.0 -5460.0 -0.16 136205.0 -10143.988816951 -0.258023711287777 0.0034 0.0066 2060409 BSPBio_002986 N[C@@H](CCCNC(=N)NC(CCC(=O)O)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F09 compound treatment 154622.0 -2640.0 -0.07 116942.0 -11300.0 -0.34 144401.0 -1947.98881695099 -0.0482064783681577 -0.2642 -0.7491 826 BSPBio_002987 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F10 compound treatment 154395.0 -2870.0 -0.07 136728.0 8470.0 0.24 144367.0 -1981.98881695099 -0.049053377683521 0.0676 0.2665 1255 BSPBio_002988 NC(=O)c1ccc(cc1Cl)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F11 compound treatment 173443.0 16200.0 0.38 141543.0 13300.0 0.37 158138.0 11789.011183049 0.279100994569729 0.5953 0.9911 684 BSPBio_002989 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F12 compound treatment 127223.0 -30000.0 -0.83 130041.0 1780.0 0.05 167174.0 20825.011183049 0.479403210828571 -0.17 -0.1778 866 BSPBio_002990 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F13 compound treatment 153517.0 -3740.0 -0.09 117688.0 -10600.0 -0.32 132680.0 -13668.988816951 -0.35190913970394 -0.4421 -0.9124 3059433 BSPBio_002991 CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F14 compound treatment 141604.0 -15700.0 -0.41 116874.0 -11400.0 -0.35 138823.0 -7525.98881695099 -0.189742351281438 -0.5456 -0.9595 1246 BSPBio_002992 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F15 compound treatment 164947.0 7690.0 0.19 120031.0 -8230.0 -0.25 154029.0 7680.01118304901 0.184205848132003 0.0723 0.2006 773 BSPBio_002993 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F16 compound treatment 157666.0 405.0 0.01 109902.0 -18400.0 -0.57 148634.0 2285.01118304901 0.055767506725051 -0.2923 -0.5084 1424 BSPBio_002994 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F17 compound treatment 176755.0 19500.0 0.46 118827.0 -9430.0 -0.28 145672.0 -676.988816950994 -0.016683283347912 0.0915 0.1696 782 BSPBio_002995 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F18 compound treatment 144728.0 -12500.0 -0.33 118857.0 -9400.0 -0.28 143413.0 -2935.98881695099 -0.0728942021350044 -0.393 -0.8994 775 BSPBio_002996 NCC(O)CC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F19 compound treatment 148905.0 -8360.0 -0.21 131663.0 3410.0 0.1 136737.0 -9611.98881695099 -0.244049950221691 -0.208 -0.6139 3078281 BSPBio_002997 C[C@H]1OC(C(O)[C@@H]1O)n2cc(F)c(=O)[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F20 compound treatment 165918.0 8660.0 0.21 119886.0 -8370.0 -0.25 142601.0 -3747.98881695099 -0.0933055345982935 -0.0772 -0.2269 1263 BSPBio_002998 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F21 compound treatment 202896.0 45600.0 1.0 143870.0 15600.0 0.43 153138.0 6789.01118304901 0.163299727255966 0.9187 0.8353 1187 BSPBio_002999 C[C@@]12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C2CC[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F22 compound treatment 182228.0 25000.0 0.58 141897.0 13600.0 0.38 155707.0 9358.01118304901 0.223257009337761 0.6805 0.9377 1324 BSPBio_003000 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F23 mock treatment 179499.0 22200.0 0.52 143835.0 15600.0 0.43 156900.0 10551.011183049 0.250769251601074 0.6914 0.9631 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 F24 mock treatment 130519.0 -26700.0 -0.73 124123.0 -4130.0 -0.12 157631.0 11282.011183049 0.267524961847428 -0.3354 -0.4279 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G01 mock treatment 144158.0 -13100.0 -0.34 110302.0 -18000.0 -0.56 144495.0 -1853.98881695099 -0.0458660406261619 -0.5457 -0.8319 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G02 mock treatment 148974.0 -8290.0 -0.21 116859.0 -11400.0 -0.35 139776.0 -6572.98881695099 -0.165185235946133 -0.4173 -0.9532 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G03 compound treatment 155316.0 -1940.0 -0.05 121330.0 -6930.0 -0.21 142809.0 -3539.98881695099 -0.0880665215841045 -0.1982 -0.863 1031842 BSPBio_003001 CC(=O)Oc1ccc(O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G04 compound treatment 125869.0 -31400.0 -0.87 99324.0 -28900.0 -0.94 104103.0 -42245.988816951 -1.20710761333013 -1.7412 -0.9896 3198646 BSPBio_003002 COc1c2occc2cc3c(=O)c-4c(COc5cc6OCOc6cc54)oc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G05 compound treatment 150290.0 -6970.0 -0.18 104377.0 -23900.0 -0.76 125253.0 -21095.988816951 -0.557406607039143 -0.864 -0.8998 3054634 BSPBio_003003 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3oc(=O)c(c(O)c13)c4ccc(O)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G06 compound treatment 209317.0 52100.0 1.12 143230.0 15000.0 0.41 192851.0 46502.011183049 0.992862028771807 1.4583 0.9388 362 BSPBio_003004 CCN(CC)CC(=O)Nc1c(C)cccc1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G07 compound treatment 163739.0 6480.0 0.16 117165.0 -11100.0 -0.34 143332.0 -3016.98881695099 -0.0749253708578916 -0.1457 -0.3846 1114909 BSPBio_003005 COc1cc(CC=C)ccc1OC(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G08 compound treatment 167007.0 9750.0 0.24 134995.0 6740.0 0.19 158559.0 12210.011183049 0.288685437538284 0.4131 0.9862 988 BSPBio_003006 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G09 compound treatment 169366.0 12100.0 0.29 125015.0 -3240.0 -0.1 150695.0 4346.01118304901 0.105361556545378 0.1739 0.5369 2060204 BSPBio_003007 CC(=O)OC1CC(C)(C)C2CCC3(C)CC12CCC3OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G10 compound treatment 169882.0 12600.0 0.3 130539.0 2280.0 0.07 156380.0 10031.011183049 0.238802853892734 0.3508 0.8961 898 BSPBio_003008 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G11 compound treatment 173103.0 15800.0 0.38 129800.0 1540.0 0.04 137880.0 -8468.98881695099 -0.214197707979689 0.1197 0.2746 2060053 BSPBio_003009 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3oc(=O)c(c(OC(=O)C)c13)c4ccc(OC(=O)C)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G12 compound treatment 169077.0 11800.0 0.28 139739.0 11500.0 0.32 167080.0 20731.011183049 0.477376340515672 0.6244 0.974 993 BSPBio_003010 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G13 compound treatment 145664.0 -11600.0 -0.3 131157.0 2900.0 0.08 139192.0 -7156.98881695099 -0.180215170833956 -0.2291 -0.6371 3055370 BSPBio_003011 COC(=O)c1c(C)c2Oc3c(Cl)c(OC(=O)C)c(Cl)c(C)c3C(=O)Oc2cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G14 compound treatment 143958.0 -13300.0 -0.35 123611.0 -4650.0 -0.14 140161.0 -6187.98881695099 -0.155309035972217 -0.3686 -0.9141 1017 BSPBio_003012 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G15 compound treatment 168905.0 11600.0 0.28 138106.0 9850.0 0.28 134415.0 -11933.988816951 -0.3054150541746 0.1448 0.2908 2060314 BSPBio_003013 COC(=O)c1c(C)c2Oc3c(Cl)c(OC)c(Cl)c(C)c3C(=O)Oc2c(C)c1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G16 compound treatment 157719.0 458.0 0.01 153085.0 24800.0 0.66 141474.0 -4874.98881695099 -0.121818443845371 0.3171 0.4726 1034 BSPBio_003014 CC(=O)N[C@@H](CCC(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G17 compound treatment 187623.0 30400.0 0.69 125687.0 -2570.0 -0.08 136863.0 -9485.98881695099 -0.240747777948662 0.2178 0.2952 2060119 BSPBio_003015 CC(C)c1c(O)c(cc2c1CCC3C(C)(C)CCC[C@@]32C)c4cc5c(CCC6C(C)(C)CCC[C@@]65C)c(C(C)C)c4O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G18 compound treatment 179930.0 22700.0 0.53 134644.0 6390.0 0.18 167519.0 21170.011183049 0.486832318637141 0.691 0.9321 1022 BSPBio_003016 COc1cc(OC)c2ccc(=O)oc2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G19 compound treatment 147060.0 -10200.0 -0.26 108982.0 -19300.0 -0.6 123349.0 -22999.988816951 -0.611847573879143 -0.8531 -0.9496 2060081 BSPBio_003017 CC(=CCc1c(O)cc(C)oc1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G20 compound treatment 162481.0 5220.0 0.13 130291.0 2030.0 0.06 150870.0 4521.01118304901 0.109542213236416 0.1711 0.9584 1225 BSPBio_003018 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G21 compound treatment 180891.0 23600.0 0.55 129332.0 1070.0 0.03 157575.0 11226.011183049 0.266244079752985 0.4891 0.7996 2060219 BSPBio_003019 CC(=O)OC/1CCC(=C)[C@H]2CC(C)(C)[C@@H]2C\C=C1/C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G22 compound treatment 168758.0 11500.0 0.28 133627.0 5370.0 0.15 148154.0 1805.01118304901 0.0441216334855116 0.2736 0.8566 987 BSPBio_003020 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G23 mock treatment 171980.0 14700.0 0.35 126623.0 -1630.0 -0.05 147237.0 888.011183049006 0.0217715871291813 0.1879 0.5288 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 G24 mock treatment 165441.0 8180.0 0.2 132715.0 4460.0 0.13 160317.0 13968.011183049 0.328435718918924 0.378 0.9343 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H01 mock treatment 138486.0 -18800.0 -0.5 127063.0 -1190.0 -0.03 89635.0 -56713.988816951 -1.71675126037062 -1.2981 -0.7262 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H02 mock treatment 154493.0 -2770.0 -0.07 118605.0 -9650.0 -0.29 140105.0 -6243.98881695099 -0.15674398738722 -0.2985 -0.8845 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H03 compound treatment 249747.0 92500.0 1.8 178783.0 50500.0 1.23 197521.0 51172.011183049 1.07839259747318 2.3764 0.9752 2060367 BSPBio_003021 CS(=O)(=O)CCCCN=C=S 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H04 compound treatment 165930.0 8670.0 0.21 117054.0 -11200.0 -0.34 144126.0 -2222.98881695099 -0.055061858149186 -0.1061 -0.2632 1314 BSPBio_003022 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H05 compound treatment 177913.0 20700.0 0.48 134787.0 6530.0 0.18 142788.0 -3560.98881695099 -0.0885951316559832 0.3355 0.6375 1076 BSPBio_003023 Cc1cccc(C)c1NC2=NCCCS2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H06 compound treatment 158286.0 1030.0 0.03 131349.0 3090.0 0.09 123568.0 -22780.988816951 -0.605547934525111 -0.2837 -0.4631 1328 BSPBio_003024 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H07 compound treatment 166045.0 8780.0 0.21 123032.0 -5230.0 -0.15 119661.0 -26687.988816951 -0.719441357115855 -0.3815 -0.4979 196 BSPBio_003025 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H08 compound treatment 176162.0 18900.0 0.45 127947.0 -311.0 -0.01 134257.0 -12091.988816951 -0.309626168773676 0.0734 0.1352 1031 BSPBio_003026 COc1ccc(cc1)C(=O)N2CCCC2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H09 compound treatment 193083.0 35800.0 0.81 142910.0 14700.0 0.4 155131.0 8782.01118304901 0.209899015896055 0.8192 0.8855 1277 BSPBio_003027 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)C(CCC7C6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H10 compound treatment 183499.0 26200.0 0.61 142116.0 13900.0 0.38 138501.0 -7847.98881695099 -0.198075444101638 0.4564 0.6138 3174106 BSPBio_003028 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@H]12)C(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H11 compound treatment 221353.0 64100.0 1.34 162977.0 34700.0 0.89 180376.0 34027.011183049 0.753003270214553 1.7228 0.9699 821 BSPBio_003029 O=C1NS(=O)(=O)c2ccccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H12 compound treatment 163941.0 6680.0 0.16 148464.0 20200.0 0.55 157618.0 11269.011183049 0.267227654482104 0.5634 0.8959 818 BSPBio_003030 CCC1(CC)C(=O)NC=CC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H13 compound treatment 149429.0 -7830.0 -0.2 130194.0 1940.0 0.06 95337.0 -51011.988816951 -1.50876967538785 -0.9544 -0.6267 1122 BSPBio_003031 N(=Nc1ccccc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H14 compound treatment 146103.0 -11200.0 -0.29 131457.0 3200.0 0.09 132664.0 -13684.988816951 -0.35234049650639 -0.3168 -0.6823 1339 BSPBio_003032 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H15 compound treatment 184137.0 26900.0 0.62 114371.0 -13900.0 -0.43 151075.0 4726.01118304901 0.114433554291401 0.1784 0.2346 3173631 BSPBio_003033 Oc1c(oc2ccc3occc3c2c1=O)c4ccccc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H16 compound treatment 175620.0 18400.0 0.43 129128.0 870.0 0.03 139431.0 -6917.98881695099 -0.174057079028592 0.1644 0.3514 3202 BSPBio_003034 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H17 compound treatment 195894.0 38600.0 0.86 146337.0 18100.0 0.49 150708.0 4359.01118304901 0.105672282012165 0.8427 0.8442 1036 BSPBio_003035 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H18 compound treatment 183032.0 25800.0 0.6 137398.0 9140.0 0.26 149103.0 2754.01118304901 0.0671114270629935 0.531 0.8139 917 BSPBio_003036 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H19 compound treatment 174037.0 16800.0 0.4 121380.0 -6880.0 -0.2 123963.0 -22385.988816951 -0.594210524239016 -0.2315 -0.3112 1209 BSPBio_003037 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H20 compound treatment 185476.0 28200.0 0.65 130199.0 1940.0 0.06 146777.0 428.011183049006 0.01050946172741 0.4126 0.6341 955 BSPBio_003038 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H21 compound treatment 230977.0 73700.0 1.5 150320.0 22100.0 0.59 176357.0 30008.011183049 0.671973548853006 1.5975 0.913 1231 BSPBio_003039 CC(C)C[C@H](NC(=O)C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H22 compound treatment 184122.0 26900.0 0.62 150308.0 22100.0 0.59 148487.0 2138.01118304901 0.0522048229877487 0.7292 0.8499 850 BSPBio_003040 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H23 mock treatment 199420.0 42200.0 0.93 152373.0 24100.0 0.64 157164.0 10815.011183049 0.256829474623201 1.0573 0.9108 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 H24 mock treatment 164275.0 7010.0 0.17 145384.0 17100.0 0.47 156171.0 9822.01118304901 0.233982185957383 0.5037 0.9161 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I01 mock treatment 132587.0 -24700.0 -0.67 111954.0 -16300.0 -0.5 133195.0 -13153.988816951 -0.33805026303582 -0.8706 -0.9664 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I02 mock treatment 126830.0 -30400.0 -0.84 112721.0 -15500.0 -0.48 126438.0 -19910.988816951 -0.523894793473123 -1.0623 -0.9679 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I03 compound treatment 144637.0 -12600.0 -0.33 125726.0 -2530.0 -0.07 135289.0 -11059.988816951 -0.282202889741972 -0.3949 -0.9002 2069228 BSPBio_003041 COc1ccc2oc3ccccc3c(=O)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I04 compound treatment 143351.0 -13900.0 -0.36 129210.0 952.0 0.03 136214.0 -10134.988816951 -0.25778689182516 -0.3421 -0.7679 2060457 BSPBio_003042 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I05 compound treatment 150486.0 -6770.0 -0.17 125017.0 -3240.0 -0.1 137113.0 -9235.98881695099 -0.23420421495395 -0.2898 -0.9468 2060270 BSPBio_003043 CC(C)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)N)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I06 compound treatment 147141.0 -10100.0 -0.26 131143.0 2890.0 0.08 139406.0 -6942.98881695099 -0.17470076686126 -0.2034 -0.6271 1651081 BSPBio_003044 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I07 compound treatment 146700.0 -10600.0 -0.27 123909.0 -4350.0 -0.13 152785.0 6436.01118304901 0.154984051440961 -0.1418 -0.4188 2060116 BSPBio_003045 CCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I08 compound treatment 156146.0 -1110.0 -0.03 130606.0 2350.0 0.07 141822.0 -4526.98881695099 -0.112991226787712 -0.0423 -0.3146 3058615 BSPBio_003046 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I09 compound treatment 156091.0 -1170.0 -0.03 124435.0 -3820.0 -0.11 138367.0 -7981.98881695099 -0.201548596476648 -0.1983 -0.852 3053889 BSPBio_003047 C[C@@H]1CC[C@H]2C(C)(C)C3CC12CC[C@@]3(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I10 compound treatment 161635.0 4370.0 0.11 122044.0 -6210.0 -0.18 146273.0 -75.9888169509941 -0.00186892767551822 -0.0455 -0.213 1193 BSPBio_003048 CCOc1ccc(NC(=O)C)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I11 compound treatment 165405.0 8140.0 0.2 133163.0 4910.0 0.14 152863.0 6514.01118304901 0.156823127941414 0.2857 0.9891 2060382 BSPBio_003049 C/C/1=C\CC(C)(C)\C=C\CC2(C)OC2CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I12 compound treatment 153654.0 -3610.0 -0.09 132020.0 3760.0 0.11 145984.0 -364.988816950994 -0.00898533654562668 0.0045 0.0316 1087 BSPBio_003050 Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I13 compound treatment 136509.0 -20800.0 -0.55 117130.0 -11100.0 -0.34 125588.0 -20760.988816951 -0.5479041960147 -0.83 -0.9787 1156 BSPBio_003051 OC(=O)c1cc(O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I14 compound treatment 129767.0 -27500.0 -0.75 112013.0 -16200.0 -0.5 123431.0 -22917.988816951 -0.60948764668383 -1.0741 -0.987 1146 BSPBio_003052 Nc1ccc(cc1)S(=O)(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I15 compound treatment 391130.0 234000.0 3.43 220643.0 92400.0 2.0 345564.0 199215.011183049 2.98551495499461 4.8598 0.9779 74 BSPBio_003053 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I16 compound treatment 163741.0 6480.0 0.16 124804.0 -3450.0 -0.1 137054.0 -9294.98881695099 -0.235747493991384 -0.1032 -0.3422 737 BSPBio_003054 c1nc(cs1)c2nc3ccccc3[nH]2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I17 compound treatment 143120.0 -14100.0 -0.37 124560.0 -3700.0 -0.11 150496.0 4147.01118304901 0.10060180940524 -0.2176 -0.5476 1010251 BSPBio_003055 O=C(Nc1ccccc1)Nc2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I18 compound treatment 148698.0 -8560.0 -0.22 123495.0 -4760.0 -0.14 137355.0 -8993.98881695099 -0.227880619655623 -0.3395 -0.9806 1008060 BSPBio_003056 C1CCc2nnnn2CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I19 compound treatment 152464.0 -4800.0 -0.12 126546.0 -1710.0 -0.05 146138.0 -210.988816950994 -0.00519152133161147 -0.102 -0.7759 2060272 BSPBio_003057 CC1CCC2C(CC2(C)C)C(=C)CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I20 compound treatment 157107.0 -154.0 0.0 128472.0 214.0 0.01 136910.0 -9438.98881695099 -0.239516739465128 -0.1369 -0.5713 2060265 BSPBio_003058 COC(=O)CCC(C)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I21 compound treatment 148057.0 -9200.0 -0.24 128849.0 591.0 0.02 150102.0 3753.01118304901 0.0911599122962117 -0.0739 -0.291 2060379 BSPBio_003059 COc1ccc(cc1)c2coc3c(OC)c(OC)ccc3c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I22 compound treatment 167657.0 10400.0 0.25 140594.0 12300.0 0.34 149290.0 2941.01118304901 0.0716248543978164 0.3841 0.8919 2060267 BSPBio_003060 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I23 mock treatment 161331.0 4070.0 0.1 125604.0 -2650.0 -0.08 157286.0 10937.011183049 0.259626623838606 0.1629 0.5636 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 I24 mock treatment 160302.0 3040.0 0.08 135448.0 7190.0 0.2 156338.0 9989.01118304901 0.237834619005656 0.298 0.9263 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J01 mock treatment 162032.0 4770.0 0.12 116531.0 -11700.0 -0.36 145312.0 -1036.98881695099 -0.0255851789621332 -0.1526 -0.4061 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J02 mock treatment 141110.0 -16200.0 -0.42 104843.0 -23400.0 -0.75 141242.0 -5106.98881695099 -0.127714663740652 -0.7486 -0.8638 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J03 compound treatment 161132.0 3870.0 0.1 115339.0 -12900.0 -0.39 138723.0 -7625.98881695099 -0.192328329341737 -0.2835 -0.6316 404 BSPBio_003061 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J04 compound treatment 164733.0 7470.0 0.18 113422.0 -14800.0 -0.46 139008.0 -7340.98881695099 -0.184962888705595 -0.2648 -0.5047 1413 BSPBio_003062 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J05 compound treatment 175066.0 17800.0 0.42 119900.0 -8360.0 -0.25 140983.0 -5365.98881695099 -0.134307895067252 0.0211 0.0415 1000129 BSPBio_003063 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J06 compound treatment 147658.0 -9600.0 -0.25 138290.0 10000.0 0.28 154378.0 8029.01118304901 0.192362312260741 0.1306 0.3108 1433 BSPBio_003064 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J07 compound treatment 393456.0 236000.0 3.45 215109.0 86900.0 1.91 374338.0 227989.011183049 3.23711809078361 4.9643 0.9727 BSPBio_003065 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J08 compound treatment 597146.0 440000.0 4.77 204109.0 75900.0 1.72 554789.0 408440.011183049 4.37213550608878 6.2708 0.9366 900 BSPBio_003066 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J09 compound treatment 175045.0 17800.0 0.42 125841.0 -2420.0 -0.07 144732.0 -1616.98881695099 -0.0399715948368815 0.179 0.4177 1498 BSPBio_003067 OC(=O)P(=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J10 compound treatment 173582.0 16300.0 0.39 136584.0 8330.0 0.23 158649.0 12300.011183049 0.290731082990022 0.5271 0.979 801 BSPBio_003068 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J11 compound treatment 190552.0 33300.0 0.75 152999.0 24700.0 0.66 165892.0 19543.011183049 0.451659702036459 1.0757 0.98 112 BSPBio_003069 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J12 compound treatment 150444.0 -6820.0 -0.17 133028.0 4770.0 0.14 273852.0 127503.011183049 2.21962995843305 1.2598 0.5648 1054 BSPBio_003070 CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J13 compound treatment 161201.0 3940.0 0.1 126953.0 -1300.0 -0.04 145129.0 -1219.98881695099 -0.0301184038953537 0.0167 0.1539 1604 BSPBio_003071 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J14 compound treatment 143307.0 -14000.0 -0.36 120372.0 -7890.0 -0.24 131684.0 -14664.988816951 -0.378852329646182 -0.5648 -0.9812 716 BSPBio_003072 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J15 compound treatment 178605.0 21300.0 0.5 122027.0 -6230.0 -0.19 141336.0 -5012.98881695099 -0.125324576415164 0.1094 0.1997 1258 BSPBio_003073 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J16 compound treatment 171892.0 14600.0 0.35 132822.0 4560.0 0.13 140442.0 -5906.98881695099 -0.148116791539815 0.1914 0.4771 3000787 BSPBio_003074 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J17 compound treatment 176835.0 19600.0 0.46 128804.0 546.0 0.02 148042.0 1693.01118304901 0.0413990201010668 0.2991 0.6461 1603 BSPBio_003075 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J18 compound treatment 140229.0 -17000.0 -0.45 131186.0 2930.0 0.08 147624.0 1275.01118304901 0.031220259670456 -0.1922 -0.4205 1063 BSPBio_003076 CC(CNCCc1ccc(O)c(O)c1)Cc2cccc(O)c2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J19 compound treatment 181862.0 24600.0 0.57 152378.0 24100.0 0.64 166144.0 19795.011183049 0.457130354015419 0.9644 0.9908 3471107 BSPBio_003077 NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J20 compound treatment 171898.0 14600.0 0.35 133369.0 5110.0 0.15 150867.0 4518.01118304901 0.109470584604644 0.349 0.8856 1091 BSPBio_003078 CCc1cn(C2OCC(O)C2CO)c(=O)nc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J21 compound treatment 173643.0 16400.0 0.39 128371.0 113.0 0.0 144967.0 -1381.98881695099 -0.0341359865464306 0.2069 0.5295 1266 BSPBio_003079 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J22 compound treatment 179370.0 22100.0 0.52 142392.0 14100.0 0.39 160910.0 14561.011183049 0.341745927322461 0.7206 0.9846 1048 BSPBio_003080 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J23 mock treatment 176121.0 18900.0 0.44 146408.0 18200.0 0.49 156166.0 9817.01118304901 0.233866780856057 0.6767 0.9609 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 J24 mock treatment 150507.0 -6750.0 -0.17 130987.0 2730.0 0.08 212633.0 66284.011183049 1.34067230986454 0.72 0.5318 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K01 mock treatment 142262.0 -15000.0 -0.39 132101.0 3840.0 0.11 138777.0 -7571.98881695099 -0.190931684445372 -0.2731 -0.6073 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K02 mock treatment 149160.0 -8100.0 -0.21 116244.0 -12000.0 -0.37 141048.0 -5300.98881695099 -0.13265214926758 -0.407 -0.9244 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K03 compound treatment 154436.0 -2820.0 -0.07 122529.0 -5730.0 -0.17 121327.0 -25021.988816951 -0.670482211551605 -0.5262 -0.7568 2060103 BSPBio_003081 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1CC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K04 compound treatment 174030.0 16800.0 0.4 130287.0 2030.0 0.06 141050.0 -5298.98881695099 -0.132601214661814 0.187 0.4414 3177457 BSPBio_003082 CC(CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K05 compound treatment 179350.0 22100.0 0.52 124478.0 -3780.0 -0.11 138915.0 -7433.98881695099 -0.187364792007496 0.1256 0.2242 2060256 BSPBio_003083 CC(=CC1C(CO)C1(C)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K06 compound treatment 230552.0 73300.0 1.5 133323.0 5070.0 0.14 179684.0 33335.011183049 0.739187054609489 1.3739 0.8202 3172708 BSPBio_003084 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)C(C)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K07 compound treatment 169513.0 12300.0 0.29 129541.0 1280.0 0.04 149365.0 3016.01118304901 0.0734335140396279 0.2339 0.7647 2060041 BSPBio_003085 COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K08 compound treatment 150380.0 -6880.0 -0.18 128041.0 -217.0 -0.01 149025.0 2676.01118304901 0.0652272008003738 -0.0672 -0.359 1275107 BSPBio_003086 C1Cc2c(CN1)[nH]c3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K09 compound treatment 190705.0 33400.0 0.76 140100.0 11800.0 0.33 168480.0 22131.011183049 0.507444166810465 0.9202 0.9495 2060099 BSPBio_003087 Oc1cc(O)c2c(=O)c(coc2c1)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K10 compound treatment 160655.0 3390.0 0.08 128530.0 272.0 0.01 137035.0 -9313.98881695099 -0.236244613827531 -0.0835 -0.3328 2060276 BSPBio_003088 C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]4(O[C@@H]6OC(=O)[C@H](O)[C@@]63[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K11 compound treatment 163853.0 6590.0 0.16 139603.0 11300.0 0.32 148403.0 2054.01118304901 0.0501674729533854 0.3044 0.8499 3053888 BSPBio_003089 CC(=CCC[C@](C)(OC(=O)C)C1CCC(=CC1)C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K12 compound treatment 168925.0 11700.0 0.28 141085.0 12800.0 0.36 164779.0 18430.011183049 0.427396389770306 0.6141 0.9861 3174369 BSPBio_003090 C[C@H]1OC(C[C@H](O)C1O)O[C@@H]2[C@@H](C)OC(C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K13 compound treatment 159307.0 2050.0 0.05 142760.0 14500.0 0.4 157351.0 11002.011183049 0.261116029811922 0.4106 0.8558 2060274 BSPBio_003091 CC(C)C1CC=C(C)C2CC(=O)C(=CC12)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K14 compound treatment 155331.0 -1930.0 -0.05 121603.0 -6650.0 -0.2 142023.0 -4325.98881695099 -0.107902078407678 -0.2046 -0.8869 2880 BSPBio_003092 N[C@@H](CCC(=O)N)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K15 compound treatment 154753.0 -2510.0 -0.06 135066.0 6810.0 0.19 148679.0 2330.01118304901 0.0568574432346216 0.1077 0.5114 2060152 BSPBio_003093 CC(=O)O[C@@H]1CC2C(C)(C)C=CC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K16 compound treatment 170233.0 13000.0 0.31 124539.0 -3720.0 -0.11 144675.0 -1673.98881695099 -0.0413884042004175 0.0926 0.2785 752 BSPBio_003094 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K17 compound treatment 101647.0 -55600.0 -1.67 73333.0 -54900.0 -2.01 91604.0 -54744.988816951 -1.64382717165844 -3.0769 -0.9956 1151 BSPBio_003095 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K18 compound treatment 644435.0 487000.0 4.99 322720.0 194000.0 3.3 478335.0 331986.011183049 3.96532961445582 7.0717 0.9858 43 BSPBio_003096 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K19 compound treatment 160658.0 3400.0 0.08 131185.0 2930.0 0.08 151802.0 5453.01118304901 0.131727929236377 0.173 0.9755 1398 BSPBio_003097 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K20 compound treatment 178635.0 21400.0 0.5 139096.0 10800.0 0.3 165953.0 19604.011183049 0.452984720859914 0.7251 0.9802 2069275 BSPBio_003098 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@@]3(C)C4CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)C32)C(=O)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@H](O)[C@H]6O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K21 compound treatment 185462.0 28200.0 0.65 137184.0 8930.0 0.25 139036.0 -7312.98881695099 -0.184240029986208 0.4124 0.5738 1052459 BSPBio_003099 COc1c2ccoc2cc3oc(C)cc(=O)c13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K22 compound treatment 167804.0 10500.0 0.25 133355.0 5100.0 0.15 153261.0 6912.01118304901 0.166192845802532 0.3269 0.9698 1130 BSPBio_003100 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K23 mock treatment 163183.0 5920.0 0.15 136561.0 8300.0 0.23 155867.0 9518.01118304901 0.226958908547439 0.3498 0.9807 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 K24 mock treatment 169781.0 12500.0 0.3 136961.0 8700.0 0.24 161212.0 14863.011183049 0.348505614064281 0.5161 0.99 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L01 mock treatment 151710.0 -5550.0 -0.14 133970.0 5710.0 0.16 90732.0 -55616.988816951 -1.67597604305776 -0.9552 -0.5653 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L02 mock treatment 147680.0 -9580.0 -0.25 119780.0 -8480.0 -0.25 134437.0 -11911.988816951 -0.304829058564164 -0.4649 -0.9953 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L03 compound treatment 163471.0 6210.0 0.15 141748.0 13500.0 0.37 135655.0 -10693.988816951 -0.272523632747989 0.1457 0.2996 1189 BSPBio_003101 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L04 compound treatment 167819.0 10600.0 0.26 130998.0 2740.0 0.08 134211.0 -12137.988816951 -0.310853048285435 0.0133 0.0324 1278 BSPBio_003102 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L05 compound treatment 201196.0 43900.0 0.97 148754.0 20500.0 0.55 163552.0 17203.011183049 0.400454915418782 1.1085 0.9366 3173342 BSPBio_003103 CO/N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L06 compound treatment 192222.0 35000.0 0.79 139751.0 11500.0 0.32 150907.0 4558.01118304901 0.110425519044388 0.7035 0.8201 1348 BSPBio_003104 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L07 compound treatment 166258.0 9000.0 0.22 125603.0 -2650.0 -0.08 124486.0 -21862.988816951 -0.579248406624754 -0.2533 -0.4059 3471725 BSPBio_003105 CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L08 compound treatment 177654.0 20400.0 0.48 128172.0 -85.7 0.0 143288.0 -3060.98881695099 -0.076029179278276 0.2312 0.4767 766 BSPBio_003106 CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C#C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L09 compound treatment 202131.0 44900.0 0.99 152935.0 24700.0 0.66 163973.0 17624.011183049 0.409721839374089 1.1839 0.9454 999 BSPBio_003107 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L10 compound treatment 193719.0 36500.0 0.82 149519.0 21300.0 0.57 159508.0 13159.011183049 0.310197658023916 0.9819 0.939 3177517 BSPBio_003108 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L11 compound treatment 184224.0 27000.0 0.62 154825.0 26600.0 0.7 146329.0 -19.9888169509941 -4.91530104803197E-4 0.7637 0.8147 1635952 BSPBio_003109 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L12 compound treatment 177544.0 20300.0 0.48 157483.0 29200.0 0.76 161084.0 14735.011183049 0.345642132139652 0.9163 0.9493 1162 BSPBio_003110 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L13 compound treatment 153766.0 -3490.0 -0.09 134710.0 6450.0 0.18 86544.0 -59804.988816951 -1.83367155306051 -1.004 -0.5442 1514 BSPBio_003111 CC1OC1P(=O)(O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L14 compound treatment 157014.0 -247.0 -0.01 128981.0 723.0 0.02 141646.0 -4702.98881695099 -0.117453003477188 -0.0593 -0.4962 1298 BSPBio_003112 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L15 compound treatment 154515.0 -2750.0 -0.07 140764.0 12500.0 0.35 130333.0 -16015.988816951 -0.415697633683348 -0.0797 -0.146 1067 BSPBio_003113 CO[C@]1(NC(=O)CSCC#N)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L16 compound treatment 149870.0 -7390.0 -0.19 119706.0 -8550.0 -0.26 123381.0 -22967.988816951 -0.610926461620218 -0.6097 -0.885 3046112 BSPBio_003114 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L17 compound treatment 228714.0 71500.0 1.47 156846.0 28600.0 0.75 167901.0 21552.011183049 0.495039996853698 1.5647 0.9103 3172714 BSPBio_003115 C[n+]1ccccc1/C=N/O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L18 compound treatment 180216.0 23000.0 0.54 137270.0 9010.0 0.25 146063.0 -285.988816950994 -0.00703867937001295 0.451 0.7618 1105 BSPBio_003116 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L19 compound treatment 165257.0 8000.0 0.19 125043.0 -3210.0 -0.09 128986.0 -17362.988816951 -0.452781019595517 -0.2035 -0.4056 1323 BSPBio_003117 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L20 compound treatment 156539.0 -722.0 -0.02 132371.0 4110.0 0.12 135727.0 -10621.988816951 -0.27062236395665 -0.0988 -0.3341 1158 BSPBio_003118 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L21 compound treatment 198484.0 41200.0 0.91 149885.0 21600.0 0.58 152319.0 5970.01118304901 0.143977569203019 0.9461 0.8661 1000105 BSPBio_003119 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L22 compound treatment 193416.0 36200.0 0.81 145342.0 17100.0 0.47 160998.0 14649.011183049 0.343716949060632 0.9367 0.9387 1268 BSPBio_003120 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L23 mock treatment 182684.0 25400.0 0.59 149092.0 20800.0 0.56 153830.0 7481.01118304901 0.17954689363024 0.7674 0.9215 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 L24 mock treatment 169328.0 12100.0 0.29 151349.0 23100.0 0.62 161819.0 15470.011183049 0.362053807024717 0.7329 0.9492 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M01 mock treatment 131305.0 -26000.0 -0.7 116946.0 -11300.0 -0.34 128189.0 -18159.988816951 -0.474888040235629 -0.8782 -0.9595 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M02 mock treatment 127461.0 -29800.0 -0.82 106389.0 -21900.0 -0.69 120363.0 -25985.988816951 -0.698739343443466 -1.275 -0.9969 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M03 compound treatment 193036.0 35800.0 0.8 150432.0 22200.0 0.59 155767.0 9418.01118304901 0.224645661573408 0.9376 0.9143 1445 BSPBio_003121 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M04 compound treatment 163318.0 6060.0 0.15 127794.0 -464.0 -0.01 145342.0 -1006.98881695099 -0.0248425484563528 0.0635 0.4206 1086 BSPBio_003122 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M05 compound treatment 147237.0 -10000.0 -0.26 117474.0 -10800.0 -0.33 144754.0 -1594.98881695099 -0.0394248986656775 -0.36 -0.8619 1305 BSPBio_003123 CCOC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccc(OC)cc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M06 compound treatment 147186.0 -10100.0 -0.26 130391.0 2130.0 0.06 144019.0 -2329.98881695099 -0.0577325947916675 -0.1476 -0.5412 936 BSPBio_003124 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M07 compound treatment 152037.0 -5220.0 -0.13 115656.0 -12600.0 -0.38 142408.0 -3940.98881695099 -0.0981732215334991 -0.3548 -0.8492 1016582 BSPBio_003125 COc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M08 compound treatment 127958.0 -29300.0 -0.8 107503.0 -20800.0 -0.65 118989.0 -27359.988816951 -0.739358015221606 -1.2677 -0.9965 837 BSPBio_003126 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M09 compound treatment 158107.0 846.0 0.02 134455.0 6200.0 0.18 142308.0 -4040.98881695099 -0.10069779941658 0.0555 0.2726 2060306 BSPBio_003127 C[C@@H](CCOC(=O)C)CCC=C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M10 compound treatment 154860.0 -2400.0 -0.06 131346.0 3090.0 0.09 146082.0 -266.988816950994 -0.00657064663459935 0.0125 0.1168 793 BSPBio_003128 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M11 compound treatment 151587.0 -5670.0 -0.14 118139.0 -10100.0 -0.31 150546.0 4197.01118304901 0.101798301294166 -0.2006 -0.5691 1003215 BSPBio_003129 CC(C)C1=CC(=O)C(=CC1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M12 compound treatment 172958.0 15700.0 0.37 141188.0 12900.0 0.36 161523.0 15174.011183049 0.355453492214715 0.6277 0.9998 852 BSPBio_003130 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M13 compound treatment 115985.0 -41300.0 -1.18 105447.0 -22800.0 -0.72 129788.0 -16560.988816951 -0.430659632878114 -1.3474 -0.9298 3174492 BSPBio_003131 CN1[C@H]2CC3CC1C(O)C2O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M14 compound treatment 144434.0 -12800.0 -0.33 117432.0 -10800.0 -0.33 142612.0 -3736.98881695099 -0.093028289892725 -0.4351 -0.9135 764 BSPBio_003132 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M15 compound treatment 154741.0 -2520.0 -0.06 130107.0 1850.0 0.05 140954.0 -5394.98881695099 -0.13504684479849 -0.0838 -0.5288 3174493 BSPBio_003133 N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M16 compound treatment 153861.0 -3400.0 -0.09 126607.0 -1650.0 -0.05 136318.0 -10030.988816951 -0.255051364668783 -0.2246 -0.8215 3045799 BSPBio_003134 NC(=Nc1nc(CSCC/C(=N\S(=O)(=O)N)/N)cs1)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M17 compound treatment 172294.0 15000.0 0.36 146221.0 18000.0 0.49 173286.0 26937.011183049 0.608748713427558 0.8406 0.9786 3053891 BSPBio_003135 OC(=O)C/C(=C\C(=O)O)/C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M18 compound treatment 149465.0 -7800.0 -0.2 126890.0 -1370.0 -0.04 145925.0 -423.988816950994 -0.0104398281620845 -0.1441 -0.7082 858 BSPBio_003136 OCC(O)CN1CCN(CC1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M19 compound treatment 147570.0 -9690.0 -0.25 140232.0 12000.0 0.33 156149.0 9800.01118304901 0.233474376186241 0.1831 0.384 3054971 BSPBio_003137 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M20 compound treatment 145970.0 -11300.0 -0.29 129855.0 1600.0 0.05 161541.0 15192.011183049 0.35585520926883 0.0637 0.1376 805 BSPBio_003138 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M21 compound treatment 156151.0 -1110.0 -0.03 133855.0 5600.0 0.16 152154.0 5805.01118304901 0.140072528633613 0.1567 0.733 1315 BSPBio_003139 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M22 compound treatment 233369.0 76100.0 1.54 121588.0 -6670.0 -0.2 147129.0 780.011183049006 0.0191304799634164 0.7872 0.506 699 BSPBio_003140 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M23 mock treatment 160362.0 3100.0 0.08 135851.0 7590.0 0.21 148896.0 2547.01118304901 0.0621088845499494 0.2038 0.864 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 M24 mock treatment 168026.0 10800.0 0.26 125808.0 -2450.0 -0.07 147737.0 1388.01118304901 0.0339746726797956 0.1283 0.4719 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N01 mock treatment 159825.0 2560.0 0.06 115693.0 -12600.0 -0.38 135369.0 -10979.988816951 -0.28008513671574 -0.346 -0.7232 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N02 mock treatment 146535.0 -10700.0 -0.28 107718.0 -20500.0 -0.65 137698.0 -8650.98881695099 -0.218935604833291 -0.6591 -0.8954 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N03 compound treatment 151150.0 -6110.0 -0.16 112397.0 -15900.0 -0.49 142546.0 -3802.98881695099 -0.0946920624678652 -0.427 -0.8176 1009851 BSPBio_003141 O=C1c2ccccc2C(=O)c3ccccc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N04 compound treatment 171541.0 14300.0 0.34 123965.0 -4290.0 -0.13 142181.0 -4167.98881695099 -0.103906437607552 0.064 0.169 1100 BSPBio_003142 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N05 compound treatment 186508.0 29200.0 0.67 125874.0 -2380.0 -0.07 162851.0 16502.011183049 0.384971199944186 0.5687 0.7331 1372 BSPBio_003143 OC(=O)c1cccnc1C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N06 compound treatment 152954.0 -4310.0 -0.11 142942.0 14700.0 0.4 158378.0 12029.011183049 0.284567915974391 0.3347 0.6615 3173346 BSPBio_003144 CC[C@H](C1OC(CC)(C[C@@H]1C)C2CC[C@](O)(CC)[C@H](C)O2)C(=O)C(C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N07 compound treatment 181516.0 24300.0 0.56 136845.0 8590.0 0.24 161197.0 14848.011183049 0.348170167694591 0.6657 0.9443 1477 BSPBio_003145 O=C1O[Pt]OC(=O)C21CCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N08 compound treatment 260216.0 103000.0 1.96 168724.0 40500.0 1.02 235638.0 89289.011183049 1.70211627431219 2.7032 0.9693 3174099 BSPBio_003146 Nc1cccc(c1)C(=C2C=CC(=N)C=C2)c3cccc(N)c3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N09 compound treatment 173128.0 15900.0 0.38 137075.0 8820.0 0.25 150284.0 3935.01118304901 0.0955243870143458 0.4162 0.9016 1475 BSPBio_003147 Cl[Pt]Cl 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N10 compound treatment 172938.0 15700.0 0.37 138133.0 9880.0 0.28 166732.0 20383.011183049 0.469862490261248 0.6464 0.9783 2060469 BSPBio_003148 C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)C)C3(C)C[C@H](O)C2C4(C)C=CC(=O)C=C14 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N11 compound treatment 180121.0 22900.0 0.53 172180.0 43900.0 1.1 174993.0 28644.011183049 0.644034156250793 1.3123 0.9521 1364 BSPBio_003149 OC(=O)/C(=C/c1cccc(O)c1)/C#N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N12 compound treatment 161134.0 3870.0 0.1 145873.0 17600.0 0.48 187493.0 41144.011183049 0.891932140465573 0.8471 0.8327 1535 BSPBio_003150 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N13 compound treatment 134672.0 -22600.0 -0.61 112297.0 -16000.0 -0.49 128404.0 -17944.988816951 -0.468912222495728 -0.9047 -0.9936 1107 BSPBio_003151 OC(=O)CN1CCNC1=N 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N14 compound treatment 140445.0 -16800.0 -0.44 115270.0 -13000.0 -0.4 120891.0 -25457.988816951 -0.683237971871132 -0.8785 -0.9706 1055 BSPBio_003152 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N15 compound treatment 153656.0 -3600.0 -0.09 141931.0 13700.0 0.38 139899.0 -6449.98881695099 -0.162027204988561 0.072 0.171 1142 BSPBio_003153 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N16 compound treatment 154612.0 -2650.0 -0.07 136237.0 7980.0 0.22 136052.0 -10296.988816951 -0.262051865756242 -0.0599 -0.1703 1163 BSPBio_003154 Oc1ccc2C[C@H]3N(CC4CC4)CCC5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N17 compound treatment 152324.0 -4940.0 -0.13 118589.0 -9670.0 -0.29 137226.0 -9122.98881695099 -0.231250168905168 -0.3738 -0.9529 3173625 BSPBio_003155 Nc1nc2n(cnc2c(=O)[nH]1)C3C[C@H](O)[C@@H](CO)O3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N18 compound treatment 133800.0 -23500.0 -0.63 132804.0 4550.0 0.13 144313.0 -2035.98881695099 -0.0503988442209365 -0.3182 -0.4928 1069 BSPBio_003156 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N19 compound treatment 152747.0 -4510.0 -0.11 118940.0 -9320.0 -0.28 141371.0 -4977.98881695099 -0.124435033868077 -0.2995 -0.9155 784 BSPBio_003157 Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N20 compound treatment 164726.0 7470.0 0.18 126595.0 -1660.0 -0.05 132844.0 -13504.988816951 -0.347490480029516 -0.1235 -0.3125 1344 BSPBio_003158 CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N21 compound treatment 167724.0 10500.0 0.25 133460.0 5200.0 0.15 149932.0 3583.01118304901 0.0870785602926498 0.2818 0.9217 2080598 BSPBio_003159 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N22 compound treatment 701133.0 544000.0 5.22 320636.0 192000.0 3.27 654038.0 507689.011183049 4.79277578724519 7.6705 0.9827 1135 BSPBio_003160 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N23 mock treatment 151236.0 -6020.0 -0.15 127229.0 -1030.0 -0.03 150244.0 3895.01118304901 0.0945656022264885 -0.0511 -0.2801 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 N24 mock treatment 166800.0 9540.0 0.23 139380.0 11100.0 0.31 160992.0 14643.011183049 0.343582595508247 0.5108 0.9875 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O01 mock treatment 126999.0 -30300.0 -0.83 111114.0 -17100.0 -0.53 128322.0 -18026.988816951 -0.471190306346849 -1.0594 -0.9683 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O02 mock treatment 140895.0 -16400.0 -0.43 111463.0 -16800.0 -0.52 129177.0 -17171.988816951 -0.447501436493892 -0.8068 -0.9965 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O03 compound treatment 153294.0 -3970.0 -0.1 125733.0 -2520.0 -0.07 146225.0 -123.988816950994 -0.00304995705525482 -0.1023 -0.8213 1003823 BSPBio_003161 Cc1occc(=O)c1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O04 compound treatment 169667.0 12400.0 0.3 120077.0 -8180.0 -0.24 147584.0 1235.01118304901 0.0302447591721617 0.0482 0.1245 1172 BSPBio_003162 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O05 compound treatment 144378.0 -12900.0 -0.33 101234.0 -27000.0 -0.87 131071.0 -15277.988816951 -0.395527553251537 -0.9256 -0.9117 3174602 BSPBio_003163 O=c1[nH]cnc2nc[nH]c12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O06 compound treatment 442929.0 286000.0 3.85 215422.0 87200.0 1.91 318868.0 172519.011183049 2.72623304700767 4.9008 0.9628 1036721 BSPBio_003164 Oc1c(oc2ccccc2c1=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O07 compound treatment 161215.0 3950.0 0.1 132095.0 3840.0 0.11 148012.0 1663.01118304901 0.0406694110897037 0.1431 0.9396 1014978 BSPBio_003165 OCC(O)C(O)C(O)CO 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O08 compound treatment 171010.0 13700.0 0.33 135614.0 7360.0 0.21 147670.0 1321.01118304901 0.0323417703442168 0.3287 0.8415 3100 BSPBio_003166 COc1c2OCOc2cc3CCN(C)Cc13 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O09 compound treatment 171308.0 14000.0 0.34 124803.0 -3450.0 -0.1 137486.0 -8862.98881695099 -0.224461846219472 0.0057 0.0138 2060293 BSPBio_003167 C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC[C@@]3(C)OC(=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O10 compound treatment 158055.0 794.0 0.02 142720.0 14500.0 0.4 159826.0 13477.011183049 0.317377634720344 0.4246 0.8331 802058 BSPBio_003168 COc1cc(/C=C/C(=O)O)ccc1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O11 compound treatment 167188.0 9930.0 0.24 133559.0 5300.0 0.15 157305.0 10956.011183049 0.260062051796539 0.376 0.9769 1045072 BSPBio_003169 NC(CSCSCC(N)C(=O)O)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O12 compound treatment 165913.0 8650.0 0.21 142566.0 14300.0 0.39 166464.0 20115.011183049 0.464065078367087 0.6169 0.9577 1144 BSPBio_003170 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O13 compound treatment 168376.0 11100.0 0.27 122345.0 -5910.0 -0.18 154002.0 7653.01118304901 0.183574075496618 0.1595 0.4318 852250 BSPBio_003171 C1CCC(NC1)c2cccnc2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O14 compound treatment 145586.0 -11700.0 -0.3 111470.0 -16800.0 -0.52 131219.0 -15129.988816951 -0.391495057620937 -0.7006 -0.9764 1215 BSPBio_003172 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O15 compound treatment 137469.0 -19800.0 -0.53 108580.0 -19700.0 -0.62 145175.0 -1173.98881695099 -0.0289783904913127 -0.6762 -0.834 1235 BSPBio_003173 CCOC(=O)CCCCCCCCCCCCC1CCC=C1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O16 compound treatment 156664.0 -597.0 -0.01 135185.0 6930.0 0.2 138113.0 -8235.98881695099 -0.208140674535394 -0.0156 -0.0546 1206 BSPBio_003174 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O17 compound treatment 148599.0 -8660.0 -0.22 112655.0 -15600.0 -0.48 122115.0 -24233.988816951 -0.64752992896398 -0.7797 -0.932 2081025 BSPBio_003175 C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O18 compound treatment 160798.0 3540.0 0.09 131662.0 3400.0 0.1 168600.0 22251.011183049 0.510009531119349 0.4012 0.7619 1210 BSPBio_003176 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O19 compound treatment 166125.0 8860.0 0.22 131954.0 3700.0 0.11 151284.0 4935.01118304901 0.119413685323384 0.2543 0.9491 3174484 BSPBio_003177 C[C@@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C)C2CCC1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O20 compound treatment 186589.0 29300.0 0.67 136951.0 8690.0 0.24 166237.0 19888.011183049 0.459147156375705 0.7939 0.9346 1350 BSPBio_003178 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O21 compound treatment 159183.0 1920.0 0.05 139175.0 10900.0 0.3 151386.0 5037.01118304901 0.121841745800144 0.2736 0.8258 1343 BSPBio_003179 COC1=CC(C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)C([C@@]34C)[C@@]2(C)C1=O)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O22 compound treatment 542556.0 385000.0 4.49 654071.0 526000.0 5.28 506587.0 360238.011183049 4.12586439804142 8.0229 0.9946 1000104 BSPBio_003180 Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O23 mock treatment 169663.0 12400.0 0.3 134657.0 6400.0 0.18 165332.0 18983.011183049 0.439472441503395 0.5306 0.9455 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 O24 mock treatment 155605.0 -1660.0 -0.04 136316.0 8060.0 0.23 162282.0 15933.011183049 0.37235366836978 0.3221 0.7352 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P01 mock treatment 144679.0 -12600.0 -0.33 131266.0 3010.0 0.09 93318.0 -53030.988816951 -1.58130403670301 -1.0516 -0.6503 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P02 mock treatment 146772.0 -10500.0 -0.27 119284.0 -8970.0 -0.27 136011.0 -10337.988816951 -0.263132019927591 -0.4636 -0.9999 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P03 compound treatment 163775.0 6510.0 0.16 141292.0 13000.0 0.36 136585.0 -9763.98881695099 -0.24803729100361 0.1571 0.3371 3684 BSPBio_003181 OC(=O)C1=CCCNC1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P04 compound treatment 159886.0 2630.0 0.06 147238.0 19000.0 0.51 138045.0 -8303.98881695099 -0.209907405526674 0.2133 0.3814 1242 BSPBio_003182 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P05 compound treatment 168915.0 11700.0 0.28 131525.0 3270.0 0.09 142839.0 -3509.98881695099 -0.0873114923143345 0.1658 0.5372 2575 BSPBio_003183 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P06 compound treatment 180813.0 23600.0 0.55 134333.0 6080.0 0.17 139971.0 -6377.98881695099 -0.160179812370349 0.3236 0.5424 1342 BSPBio_003184 CN(C)C(=S)SSC(=S)N(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P07 compound treatment 165854.0 8590.0 0.21 120974.0 -7280.0 -0.22 124306.0 -22042.988816951 -0.584391584760082 -0.3423 -0.5205 725 BSPBio_003185 CC(=C)[C@@H]1CCC(=CC1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P08 compound treatment 176751.0 19500.0 0.46 140171.0 11900.0 0.33 134028.0 -12320.988816951 -0.315737735605817 0.2738 0.4225 3172968 BSPBio_003186 CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P09 compound treatment 174906.0 17600.0 0.42 179267.0 51000.0 1.24 148785.0 2436.01118304901 0.0594235889958392 0.994 0.7564 1325 BSPBio_003187 NC1(CCCC1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P10 compound treatment 188527.0 31300.0 0.71 151516.0 23300.0 0.62 166100.0 19751.011183049 0.456175768280423 1.0332 0.9846 1410 BSPBio_003188 S=P(N1CC1)(N2CC2)N3CC3 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P11 compound treatment 169712.0 12500.0 0.3 140242.0 12000.0 0.33 147421.0 1072.01118304901 0.0262669585116524 0.3801 0.8478 1923 BSPBio_003189 NC1(CC1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P12 compound treatment 176537.0 19300.0 0.45 160155.0 31900.0 0.83 155796.0 9447.01118304901 0.225316654155859 0.87 0.8965 914 BSPBio_003190 OC[C@H]1O[C@@H](OC2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24)[C@H](O)[C@@H](O)[C@@H]1O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P13 compound treatment 118866.0 -38400.0 -1.09 85007.0 -43300.0 -1.5 103222.0 -43126.988816951 -1.23649023883704 -2.2067 -0.9911 829 BSPBio_003191 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P14 compound treatment 160271.0 3010.0 0.07 138622.0 10400.0 0.29 139384.0 -6964.98881695099 -0.175267301777106 0.109 0.3144 913 BSPBio_003192 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2ccc(=O)[nH]c2=O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P15 compound treatment 115713.0 -41500.0 -1.19 94605.0 -33700.0 -1.12 112770.0 -33578.988816951 -0.928423887334568 -1.8676 -0.9949 825 BSPBio_003193 CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P16 compound treatment 155183.0 -2080.0 -0.05 117100.0 -11200.0 -0.34 138975.0 -7373.98881695099 -0.185815004556137 -0.3325 -0.8544 1417 BSPBio_003194 CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P17 compound treatment 160539.0 3280.0 0.08 115382.0 -12900.0 -0.39 141980.0 -4368.98881695099 -0.108990228243618 -0.2429 -0.5846 121 BSPBio_003195 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-] 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P18 compound treatment 185416.0 28200.0 0.65 139197.0 10900.0 0.31 160462.0 14113.011183049 0.331694868651152 0.7411 0.94 975 BSPBio_003196 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P19 compound treatment 190476.0 33200.0 0.75 142933.0 14700.0 0.4 163261.0 16912.011183049 0.394035432694271 0.8951 0.9517 1508 BSPBio_003197 CSCCC(NC=O)C(=O)NC(C)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P20 compound treatment 169516.0 12300.0 0.29 133370.0 5110.0 0.15 151614.0 5265.01118304901 0.127263412207868 0.3277 0.9297 1038 BSPBio_003198 O=C1CCCN1CC#CCN2CCCC2 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P21 compound treatment 187696.0 30400.0 0.69 144430.0 16200.0 0.44 154360.0 8011.01118304901 0.191942078642455 0.7676 0.9074 1199 BSPBio_003199 CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P22 compound treatment 175046.0 17800.0 0.42 120633.0 -7620.0 -0.23 150486.0 4137.01118304901 0.100362464644097 0.1694 0.3464 382 BSPBio_003200 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P23 mock treatment 157254.0 -6.62 0.0 130948.0 2690.0 0.08 146098.0 -250.988816950994 -0.00617655909115642 0.041 0.5283 1148.0001 ManualSNR(1148.0001) MeSMM 1148.0001.2462 P24 mock treatment 170675.0 13400.0 0.32 137068.0 8810.0 0.25 164203.0 17854.011183049 0.414774385572864 0.568 0.9789