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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A01 compound treatment -0.4371 -0.312 -0.24 -0.8345 -0.784 -0.73 -0.353233831 -0.34003227036903 -0.341287005496449 -0.754 -0.9007 1463 SMP1_000001 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A02 compound treatment 0.2755 0.4 0.31 0.414 0.464 0.43 0.0 0.0132015606309696 0.0132502750128206 0.4322 0.8193 3414725 SMP1_000002 NC(C1CC(=NO1)Cl)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A03 compound treatment -1.148 -1.02 -0.78 -1.6957 -1.65 -1.52 -2.417910448 -2.40470888736903 -2.41358237666733 -2.724 -0.9205 3414698 SMP1_000003 CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A04 compound treatment 0.3432 0.468 0.36 -1.4483 -1.4 -1.29 -1.863636364 -1.85043480336903 -1.85726299513525 -1.6136 -0.704 3198847 SMP1_000004 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)C6OC)C(C[C@H]2O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A05 compound treatment -0.3968 -0.272 -0.21 0.0629 0.113 0.1 -0.156521739 -0.14332017836903 -0.143849036592023 -0.1425 -0.5209 329 SMP1_000005 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A06 compound treatment 0.2304 0.355 0.27 0.4238 0.474 0.44 0.735955056 0.74915661663097 0.751921039907044 0.844 0.9256 3414705 SMP1_000006 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A07 compound treatment -1.8811 -1.76 -1.34 -0.7429 -0.693 -0.64 -0.362068966 -0.34886740536903 -0.350154742561623 -1.3462 -0.8819 839 SMP1_000007 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A08 compound treatment 4.375 4.5 1.34 1.5837 1.63 1.18 4.18852459 4.20172615063097 1.70211165395198 2.4403 0.9884 1000141 SMP1_000008 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A09 compound treatment -1.9857 -1.86 -1.42 -0.4941 -0.444 -0.41 -1.467005076 -1.45380351536903 -1.45916811896127 -1.8996 -0.9145 756 SMP1_000009 CCCCCCc1ccc(O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A10 compound treatment -0.6742 -0.55 -0.42 -0.2409 -0.191 -0.18 -0.281879195 -0.26867763436903 -0.269669067521621 -0.4997 -0.9448 907119 SMP1_000010 CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A11 compound treatment 0.1759 0.301 0.23 0.0265 0.0768 0.07 0.642857143 0.65605870363097 0.658479591213789 0.5537 0.7899 3074205 SMP1_000011 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A12 compound treatment 0.1915 0.316 0.24 -0.2526 -0.202 -0.19 0.214953271 0.22815483163097 0.228996733728753 0.1633 0.4279 1606 SMP1_000012 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A13 compound treatment 0.1068 0.231 0.18 0.1628 0.213 0.2 0.114457831 0.12765939163097 0.128130460811699 0.2899 0.9853 209 SMP1_000013 CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)N)C(=O)N5CC(O)CC5C(=O)NC(C(C)C(O)CO)C(=O)N2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A14 compound treatment -1.9944 -1.87 -1.43 -2.5857 -2.54 -2.35 -2.014705882 -2.00150432136903 -2.00888996678726 -3.339 -0.9811 1000229 SMP1_000014 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A15 compound treatment 0.3227 0.447 0.34 0.2201 0.27 0.25 -0.45508982 -0.44188825936903 -0.443518847903531 0.0856 0.1396 3198849 SMP1_000015 NCCC(O)C(=O)N[C@@H]1C[C@H](N)C(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A16 compound treatment -0.1796 -0.055 -0.04 -0.2376 -0.187 -0.17 0.243523316 0.25672487663097 0.257672203543328 0.0244 0.0779 3074259 SMP1_000016 Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A17 compound treatment 0.2281 0.353 0.27 0.5422 0.592 0.55 1.362068966 1.37527052663097 1.17709757979306 1.1518 0.8684 1469 SMP1_000017 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A18 compound treatment 0.2453 0.37 0.28 0.3818 0.432 0.4 0.36969697 0.38289853063097 0.384311444282071 0.6159 0.9894 3074401 SMP1_000018 CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A19 compound treatment -0.3734 -0.249 -0.19 -0.1586 -0.108 -0.1 -0.196721311 -0.18351975036903 -0.18419694691015 -0.2739 -0.9681 880 SMP1_000019 CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A20 compound treatment -0.9091 -0.784 -0.6 -0.1227 -0.0724 -0.07 0.122641509 0.13584306963097 0.136344336969794 -0.3056 -0.4948 2141034 SMP1_000020 NC(CCCNN=CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A21 compound treatment -3.1053 -2.98 -2.27 -3.5869 -3.54 -3.27 -4.868073879 -4.85487231836903 -4.87278702637712 -6.0172 -0.9557 3074462 SMP1_000021 NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A22 mock treatment -0.9462 -0.822 -0.63 -0.64 -0.59 -0.55 0.257142857 0.27034441763097 0.27134200129247 -0.5205 -0.5952 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A23 mock treatment -0.1651 -0.0405 -0.03 -0.0744 -0.0241 -0.02 0.62295082 0.63615238063097 0.638499812942327 0.3379 0.5283 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 A24 mock treatment 0.1122 0.237 0.18 -0.1183 -0.068 -0.06 0.327586207 0.34078776763097 0.342045290578944 0.2655 0.6774 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B01 compound treatment -0.09 0.0346 0.03 -0.1074 -0.0571 -0.05 -0.079096045 -0.0658944843690304 -0.066137638126617 -0.0534 -0.6024 3198851 SMP1_000022 OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B02 compound treatment -2.1336 -2.01 -1.53 -1.2376 -1.19 -1.1 -1.350282486 -1.33708092536903 -1.34201481709478 -2.2946 -0.9911 2117676 SMP1_000023 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B03 compound treatment -0.6946 -0.57 -0.43 -0.3269 -0.277 -0.26 0.4609375 0.47413906063097 0.475888656144387 -0.1242 -0.1791 2141035 SMP1_000024 Cn1cncc1CC(NC(=O)CCN)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B04 compound treatment -0.7095 -0.585 -0.45 -0.0727 -0.0224 -0.02 0.276923077 0.29012463763097 0.29119521123791 -0.1015 -0.1903 154 SMP1_000025 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B05 compound treatment 2.5111 2.64 1.18 1.5053 1.56 1.16 2.6953125 2.70851406063097 1.51427564375524 2.2237 0.992 2141036 SMP1_000026 CCC/C=C/C=C/C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B06 compound treatment -0.2261 -0.101 -0.08 0.1837 0.234 0.22 0.752136752 0.76533831263097 0.768162447129071 0.5239 0.6533 899 SMP1_000027 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B07 compound treatment 0.354 0.479 0.37 0.6159 0.666 0.62 0.381395349 0.39459690963097 0.396052990852753 0.7957 0.9715 3174242 SMP1_000028 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B08 compound treatment -0.5452 -0.421 -0.32 -0.4301 -0.38 -0.35 -0.091891892 -0.0786903313690304 -0.0789807024060198 -0.4339 -0.8991 3198852 SMP1_000029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(=O)[nH]c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B09 compound treatment -1.791 -1.67 -1.27 -0.6173 -0.567 -0.52 -0.272108844 -0.25890728336903 -0.259862663465264 -1.1873 -0.848 2060 SMP1_000030 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B10 compound treatment -1.5821 -1.46 -1.11 -0.6119 -0.562 -0.52 -0.378378378 -0.36517681736903 -0.366524337061719 -1.1539 -0.9006 1000124 SMP1_000031 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B11 compound treatment -0.76 -0.635 -0.48 0.3103 0.361 0.33 0.875 0.88820156063097 0.891479066313421 0.4276 0.4002 3074586 SMP1_000032 C[C@H]1[C@H]2[C@H](OC1=O)C3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B12 compound treatment 1.8 1.92 1.06 0.9898 1.04 0.96 1.728682171 1.74188373163097 1.29925838150244 1.921 0.992 3198853 SMP1_000033 COC(=O)[C@@]1(C)OC[C@]2([C@H]3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C\C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)[C@@]56OC6(C)C7C[C@H]5OC8OC=CC78O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B13 compound treatment 0.1791 0.304 0.23 0.5347 0.585 0.54 0.394904459 0.40810601963097 0.409611950106292 0.6831 0.9519 3198854 SMP1_000034 CC(=O)OC1C2=C(C)C(O)C3(C)CC4(O)C(OC(=O)c5ccccc5)C6C7(COC7C8(C)CC(O)C(C)(C1=O)C68C234)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B14 compound treatment -2.0618 -1.94 -1.48 -0.7667 -0.716 -0.66 -0.830985915 -0.81778435436903 -0.820802017236635 -1.7103 -0.9417 3198855 SMP1_000035 CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B15 compound treatment 1.4352 1.56 0.99 0.7222 0.773 0.72 2.100775194 2.11397675463097 1.39622063139923 1.7883 0.9652 678 SMP1_000036 NCC(CC(=O)O)c1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B16 compound treatment -1.7358 -1.61 -1.23 -1.8025 -1.75 -1.62 -0.035460993 -0.0222594323690304 -0.0223415707251326 -1.6595 -0.8151 1950 SMP1_000037 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B17 compound treatment -1.8577 -1.73 -1.32 -0.7386 -0.688 -0.64 -1.104294479 -1.09109291836903 -1.09511910273815 -1.7638 -0.963 3074655 SMP1_000038 COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B18 compound treatment 0.2645 0.389 0.3 0.6474 0.698 0.65 1.029585799 1.04278735963097 1.03198842148842 1.1402 0.9099 3074707 SMP1_000039 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(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B19 compound treatment 0.3094 0.434 0.33 0.4323 0.483 0.45 0.318181818 0.33138337863097 0.332606198939641 0.6412 0.9895 900 SMP1_000040 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B20 compound treatment 1.107 1.23 0.89 1.03 1.08 0.99 1.148717949 1.16191950963097 1.08870997520294 1.7141 0.9968 3471542 SMP1_000041 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B21 compound treatment -0.8165 -0.692 -0.53 -0.0927 -0.0424 -0.04 0.633663366 0.64686492663097 0.649251888742706 0.0474 0.0566 952 SMP1_000042 CC(C)(S)[C@@H](N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B22 mock treatment -2.9013 -2.78 -2.12 -0.9023 -0.852 -0.79 0.231788079 0.24498963963097 0.245893662964887 -1.5368 -0.6757 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B23 mock treatment 0.3016 0.426 0.33 -0.0353 0.015 0.01 0.463235294 0.47643685463097 0.478194929112704 0.4719 0.8157 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 B24 mock treatment 0.3597 0.484 0.37 0.3739 0.424 0.39 0.195652174 0.20885373463097 0.209624414769798 0.5612 0.9698 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C01 compound treatment 0.25 0.375 0.29 0.4402 0.491 0.45 0.337423313 0.35062487363097 0.351918695964403 0.6305 0.9824 3068885 SMP1_000043 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C02 compound treatment -2.5498 -2.43 -1.85 -0.5721 -0.522 -0.48 -0.76344086 -0.75023929936903 -0.753007717795512 -1.7822 -0.867 2110 SMP1_000044 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(=C[C@@]14C3=O)C)C2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C03 compound treatment -3.3202 -3.2 -2.44 -3.1628 -3.11 -2.88 -1.727272727 -1.71407116636903 -1.72039616987827 -4.0651 -0.9798 1602 SMP1_000045 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C04 compound treatment -0.8983 -0.774 -0.59 0.3277 0.378 0.35 1.628930818 1.64213237863097 1.26908594999139 0.5939 0.4117 1000140 SMP1_000046 CC[C@@H]1OC(OC(C(NC(=O)c2nc(nc(N)c2C)C(CC(=O)N)NCC(N)C(=O)N)C(=O)NC(C)C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCCNC(=N)N)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]6O)[C@@H](C)[C@@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C05 compound treatment -1.4656 -1.34 -1.02 -0.4658 -0.415 -0.38 0.03125 0.0444515606309696 0.044615588987842 -0.7871 -0.7194 1737132 SMP1_000047 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C06 compound treatment -0.4232 -0.299 -0.23 -0.5685 -0.518 -0.48 -0.217647059 -0.20444549836903 -0.20519991190798 -0.5271 -0.9256 3176860 SMP1_000048 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C07 compound treatment 0.8854 1.01 0.77 1.88 1.93 1.26 2.892045455 2.90524701563097 1.54620716285643 2.0662 0.9658 404 SMP1_000049 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C08 compound treatment 2.0073 2.13 1.1 3.1452 3.2 1.48 2.713836478 2.72703803863097 1.51740984027054 2.3657 0.9907 2069232 SMP1_000050 NCCC(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]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C09 compound treatment -1.0825 -0.958 -0.73 -0.8803 -0.83 -0.77 -0.941818182 -0.92861662136903 -0.932043260533224 -1.4039 -0.9942 1055735 SMP1_000051 OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C10 compound treatment -0.8517 -0.727 -0.55 -1.1296 -1.08 -1.0 -1.012844037 -0.99964247636903 -1.00333120429064 -1.4766 -0.9708 3198857 SMP1_000052 CC(O)C1(C)CCC(O1)C2(C)CCC(CC(O)C(C)C(O)C(C)/C=C/CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC(C)CCC(=O)O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C11 compound treatment 2.8571 2.98 1.22 2.1085 2.16 1.31 3.784615385 3.79781694563097 1.66150764818485 2.4195 0.9908 3198858 SMP1_000053 COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=CC=CC(=CC#N)C)C)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C12 compound treatment -2.0188 -1.89 -1.45 -1.6566 -1.61 -1.49 -1.385964912 -1.37276335136903 -1.37782891293095 -2.4887 -0.9995 1014 SMP1_000054 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C13 compound treatment -0.6526 -0.528 -0.4 0.2146 0.265 0.25 0.154761905 0.16796346563097 0.168583258747139 0.0064 0.0127 2431 SMP1_000055 CCN(CC)CCNC(=O)c1ccc(N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C14 compound treatment 0.7255 0.85 0.65 1.1384 1.19 1.03 1.704301075 1.71750263563097 1.29206963351606 1.7165 0.9662 861 SMP1_000056 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C15 compound treatment -3.5541 -3.43 -2.62 -4.3091 -4.26 -3.94 -2.841726619 -2.82852505836903 -2.83896244934274 -5.4268 -0.9833 1000171 SMP1_000057 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C16 compound treatment -0.8795 -0.755 -0.58 0.0862 0.137 0.13 1.699300699 1.71250225963097 1.29058077963366 0.4855 0.3422 3198859 SMP1_000058 Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C17 compound treatment -0.6667 -0.542 -0.41 0.7755 0.826 0.76 1.234848485 1.24805004563097 1.12624927091658 0.8529 0.5995 379 SMP1_000059 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C18 compound treatment -0.7627 -0.638 -0.49 -0.4865 -0.436 -0.4 -0.502617801 -0.48941624036903 -0.491222209396774 -0.7979 -0.9962 1733214 SMP1_000060 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C19 compound treatment 1.9319 2.06 1.09 1.7161 1.77 1.22 2.370588235 2.38378979563097 1.45439809705519 2.1734 0.9928 3187753 SMP1_000061 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C20 compound treatment -0.2634 -0.139 -0.11 -0.3723 -0.322 -0.3 1.50887574 1.52207730063097 1.22990298942887 0.4768 0.3754 994 SMP1_000062 N[C@@H](CCONC(=N)N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C21 compound treatment -0.1684 -0.0438 -0.03 -0.4188 -0.368 -0.34 -0.662921348 -0.64971978736903 -0.652117284051642 -0.5928 -0.8046 349 SMP1_000063 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C22 mock treatment -0.9147 -0.79 -0.6 -0.6434 -0.593 -0.55 -0.06741573 -0.0542141693690304 -0.0544142222129481 -0.6966 -0.8522 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C23 mock treatment 0.5058 0.63 0.48 0.125 0.175 0.16 0.578125 0.59132656063097 0.593508583550717 0.7142 0.9143 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 C24 mock treatment 0.3134 0.438 0.33 0.4135 0.464 0.43 0.312101911 0.32530347163097 0.326503856795835 0.6295 0.9918 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D01 compound treatment -2.1832 -2.06 -1.57 -1.6438 -1.59 -1.48 -2.417910448 -2.40470888736903 -2.41358237666733 -3.1523 -0.9742 1000071 SMP1_000064 C[C@H](CCC(=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]3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D02 compound treatment 0.3318 0.456 0.35 0.8251 0.875 0.81 1.015706806 1.02890836663097 1.02497990442724 1.2609 0.9323 1160 SMP1_000065 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D03 compound treatment -2.3108 -2.19 -1.67 -1.1638 -1.11 -1.03 0.331325301 0.34452686163097 0.345798182012292 -1.3588 -0.6823 3074003 SMP1_000066 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D04 compound treatment 0.5791 0.704 0.54 0.2179 0.268 0.25 0.532894737 0.54609629763097 0.548111418745348 0.7699 0.9546 3198950 SMP1_000067 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D05 compound treatment -2.3154 -2.19 -1.67 -2.7967 -2.75 -2.54 -2.581508516 -2.56830695536903 -2.57778412926019 -3.9218 -0.9833 2838 SMP1_000068 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D06 compound treatment -3.4286 -3.3 -2.52 -2.4689 -2.42 -2.24 -1.674157303 -1.66095574236903 -1.66708474745662 -3.7111 -0.9865 3198951 SMP1_000069 CC(C)CCC[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D07 compound treatment -0.6393 -0.515 -0.39 -0.6038 -0.553 -0.51 -0.438848921 -0.42564736036903 -0.42721801921964 -0.7693 -0.9936 1225 SMP1_000070 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D08 compound treatment -1.4081 -1.28 -0.98 -0.0472 0.00315 0.0 0.367521368 0.38072292863097 0.382127814208001 -0.3432 -0.3264 1268 SMP1_000071 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D09 compound treatment -1.0528 -0.928 -0.71 -0.7846 -0.734 -0.68 -0.010344828 0.0028567326309696 0.00286727410921762 -0.7998 -0.8146 1010377 SMP1_000072 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D10 compound treatment -2.8482 -2.72 -2.08 -1.129 -1.08 -1.0 -0.470588235 -0.45738667436903 -0.459074452786417 -2.0417 -0.8684 1999 SMP1_000073 Oc1c(I)cc(Cl)c2cccnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D11 compound treatment -2.492 -2.37 -1.81 -1.9139 -1.86 -1.73 -5.428571429 -5.41536986836903 -5.43535283879249 -5.1774 -0.8655 359 SMP1_000074 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D12 compound treatment 2.4245 2.55 1.16 1.8676 1.92 1.26 1.294117647 1.30731920763097 1.15057908565521 2.0636 0.9992 2141037 SMP1_000075 O[C@H](COc1cccc(Cl)c1)/C=C/[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C/C=C\CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D13 compound treatment -4.215 -4.09 -3.12 -0.8917 -0.841 -0.78 -1.059701493 -1.04649993236903 -1.05036156651499 -2.8584 -0.8446 1001919 SMP1_000076 CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D14 compound treatment -3.4181 -3.29 -2.51 -3.4719 -3.42 -3.17 -4.156716418 -4.14351485736903 -4.15880462276947 -5.6813 -0.9794 3177244 SMP1_000077 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D15 compound treatment -1.179 -1.05 -0.8 -1.4545 -1.4 -1.3 0.169117647 0.18231920763097 0.18299197411272 -1.1096 -0.7205 3198953 SMP1_000078 C[C@@H]1O[C@@H](OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CCC5(O)[C@@H]4CCC3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D16 compound treatment 0.4515 0.576 0.44 0.4636 0.514 0.48 0.629370629 0.64257218963097 0.644943311340556 0.9009 0.9855 3054850 SMP1_000079 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D17 compound treatment 1.43 1.55 0.98 0.6351 0.685 0.63 0.44 0.45320156063097 0.454873895781123 1.1976 0.9529 450 SMP1_000080 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D18 compound treatment -2.2406 -2.12 -1.61 -0.9258 -0.875 -0.81 0.01984127 0.0330428306309696 0.0331647602356422 -1.3811 -0.7643 2141038 SMP1_000081 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D19 compound treatment -1.8729 -1.75 -1.33 -0.6958 -0.646 -0.6 -1.602272727 -1.58907116636903 -1.59493491397818 -2.0362 -0.9411 2081006 SMP1_000082 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D20 compound treatment -1.1943 -1.07 -0.82 -0.5333 -0.483 -0.45 0.917050691 0.93025225163097 0.933684926348032 -0.1904 -0.1445 3074156 SMP1_000083 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D21 compound treatment -0.3537 -0.229 -0.17 -1.3066 -1.26 -1.16 0.698630137 0.71183169763097 0.714458390194172 -0.36 -0.2616 3382 SMP1_000084 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D22 mock treatment -1.9515 -1.83 -1.39 0.4961 0.546 0.51 1.026315789 1.03951734963097 1.0303451204932 0.0821 0.0455 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D23 mock treatment 0.0227 0.147 0.11 -0.5039 -0.454 -0.42 -0.813559322 -0.80035776136903 -0.803311119285918 -0.6413 -0.7021 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 D24 mock treatment 0.7181 0.843 0.64 0.4836 0.534 0.49 0.024793388 0.0379949486309696 0.0381351517848055 0.6788 0.8358 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E01 compound treatment -1.7968 -1.67 -1.28 -0.3462 -0.296 -0.27 -0.88 -0.86679843936903 -0.869996966523783 -1.3972 -0.8908 3198954 SMP1_000085 CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E02 compound treatment -5.9918 -5.87 -4.48 -9.0974 -9.05 -8.38 -4.380753138 -4.36755157736903 -4.38366804884095 -9.9525 -0.9513 2141039 SMP1_000086 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E03 compound treatment 0.3708 0.495 0.38 0.2507 0.301 0.28 -0.194312796 -0.18111123536903 -0.181779544376117 0.2743 0.5445 3198955 SMP1_000087 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(=O)CCCC(C)CC=CC4C(O)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E04 compound treatment 0.4759 0.601 0.46 -0.5882 -0.538 -0.5 -0.611111111 -0.59790955036903 -0.600115864831633 -0.3694 -0.4084 3414684 SMP1_000088 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(O)CCCC(C)CC=CC4C(O)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E05 compound treatment -1.24 -1.12 -0.85 0.1765 0.227 0.21 0.357429719 0.37063127963097 0.371998926546859 -0.1554 -0.1632 592 SMP1_000089 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E06 compound treatment 1.1995 1.32 0.92 1.003 1.05 0.97 1.870967742 1.88416930263097 1.33900519369647 1.8679 0.9855 3198956 SMP1_000090 CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)C32)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E07 compound treatment 0.3911 0.516 0.39 0.4396 0.49 0.45 0.420731707 0.43393326763097 0.435534501870476 0.7406 0.9983 1451 SMP1_000091 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E08 compound treatment 0.1195 0.244 0.19 0.233 0.283 0.26 -0.791262136 -0.77806057536903 -0.780931655617135 -0.1918 -0.2271 2081077 SMP1_000092 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E09 compound treatment -0.2158 -0.0911 -0.07 0.8876 0.938 0.87 1.0625 1.07570156063097 1.04826158681434 1.0665 0.7824 832268 SMP1_000093 NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E10 compound treatment 1.9328 2.06 1.09 0.7519 0.802 0.74 1.391705069 1.40490662963097 1.18823228203049 1.7438 0.9825 2080198 SMP1_000094 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E11 compound treatment -0.3909 -0.266 -0.2 0.0077 0.058 0.05 0.581560284 0.59476184463097 0.596956543910825 0.2584 0.4082 2141040 SMP1_000095 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E12 compound treatment 2.2268 2.35 1.14 0.17 0.22 0.2 2.945454545 2.95865610563097 1.55438825972084 1.6716 0.8632 3074726 SMP1_000096 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]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E13 compound treatment 0.4311 0.556 0.42 0.8951 0.945 0.88 0.178343949 0.19154550963097 0.192252321602587 0.8613 0.8686 3198957 SMP1_000097 C[C@H]1OC(C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)OC(C[C@@H]2O)O[C@@H]3[C@@H](C)OC(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E14 compound treatment -1.9867 -1.86 -1.42 -1.7551 -1.7 -1.58 -0.957831325 -0.94462976436903 -0.948115492786725 -2.2792 -0.9799 2080186 SMP1_000098 CC=CCC=CCCC(=O)C1OC1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E15 compound treatment 1.0103 1.13 0.86 0.8188 0.869 0.8 0.917355372 0.93055693263097 0.933990731635304 1.5015 0.9981 3074733 SMP1_000099 Nc1nc(=O)c2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E16 compound treatment -0.2083 -0.0837 -0.06 0.4065 0.457 0.42 0.246987952 0.26018951263097 0.261149624213701 0.3581 0.7145 3472295 SMP1_000100 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E17 compound treatment -4.662 -4.54 -3.46 -6.7739 -6.72 -6.23 -3.240694789 -3.22749322836903 -3.23940283072161 -7.4638 -0.9537 2141041 SMP1_000101 CCCCCCCCCCCCC/C=C/C(O)C(N)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E18 compound treatment -2.771 -2.65 -2.02 -2.8458 -2.8 -2.59 -2.708955224 -2.69575366336903 -2.70570112162828 -4.2226 -0.9925 3074792 SMP1_000102 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)CC[C@@H]3C)CCC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E19 compound treatment -0.2026 -0.078 -0.06 0.1126 0.163 0.15 0.220238095 0.23343965563097 0.23430105897876 0.188 0.6598 2141042 SMP1_000103 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E20 compound treatment 0.1311 0.256 0.2 -0.3982 -0.348 -0.32 0.105882353 0.11908391363097 0.11952333889311 -0.0043 -0.0108 3198959 SMP1_000104 CO/N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(=O)c(O)nn3C)\c4csc(N)n4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E21 compound treatment -0.4777 -0.353 -0.27 0.7237 0.774 0.72 0.768115942 0.78131750263097 0.7842006010944 0.711 0.6487 3198960 SMP1_000105 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E22 mock treatment -0.224 -0.0994 -0.08 -0.2893 -0.239 -0.22 0.102362205 0.11556376563097 0.115990201380837 -0.1045 -0.4005 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E23 mock treatment -0.6518 -0.527 -0.4 -0.0357 0.0146 0.01 0.385245902 0.39844746263097 0.399917752575072 0.0065 0.0114 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 E24 mock treatment 0.1212 0.246 0.19 0.1451 0.195 0.18 0.309734513 0.32293607363097 0.324127722985472 0.3999 0.9615 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F01 compound treatment 0.5217 0.646 0.49 0.3082 0.359 0.33 0.312101911 0.32530347163097 0.326503856795835 0.665 0.9803 1000279 SMP1_000106 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F02 compound treatment 0.6667 0.791 0.6 0.1245 0.175 0.16 0.907407407 0.92060896763097 0.924006058174903 0.9756 0.8745 980 SMP1_000107 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F03 compound treatment -0.1553 -0.0307 -0.02 0.0053 0.0556 0.05 0.685314685 0.69851624563097 0.701093803547794 0.421 0.5985 697 SMP1_000108 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F04 compound treatment 0.1875 0.312 0.24 0.9945 1.04 0.97 1.267605634 1.28080719463097 1.13983969682863 1.3542 0.8945 1001936 SMP1_000109 C[C@H]([C@H](O)CCC(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)[C@H]3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F05 compound treatment 0.0177 0.142 0.11 0.3914 0.442 0.41 0.595348837 0.60855039763097 0.610795977322224 0.6515 0.8768 3074864 SMP1_000110 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5CC6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F06 compound treatment -1.6538 -1.53 -1.17 -1.0157 -0.965 -0.89 0.572368421 0.58556998163097 0.587730762502493 -0.8505 -0.5372 598 SMP1_000111 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F07 compound treatment 0.3256 0.45 0.34 0.8438 0.894 0.83 0.932989691 0.94619125163097 0.949682742010364 1.2247 0.9378 3198961 SMP1_000112 CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F08 compound treatment 1.2727 1.4 0.94 1.3418 1.39 1.11 1.100456621 1.11365818163097 1.06644444964191 1.8003 0.9977 1048 SMP1_000113 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F09 compound treatment -0.7021 -0.577 -0.44 0.2881 0.338 0.31 0.476340694 0.48954225463097 0.491348688657288 0.2102 0.2877 907310 SMP1_000114 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F10 compound treatment -2.4848 -2.36 -1.8 -0.5075 -0.457 -0.42 0.707692308 0.72089386863097 0.723554001032903 -0.8665 -0.4362 1001923 SMP1_000115 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F11 compound treatment -0.374 -0.249 -0.19 -0.3676 -0.317 -0.29 -0.181818182 -0.16861662136903 -0.169238824660702 -0.3772 -0.9701 2141043 SMP1_000116 NC(=C(C#N)C#N)C(=Cc1ccc2[nH]ccc2c1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F12 compound treatment -1.4049 -1.28 -0.98 -1.5298 -1.48 -1.37 -1.673469388 -1.66026782736903 -1.6663942940178 -2.3171 -0.9784 3074929 SMP1_000117 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F13 compound treatment -0.1627 -0.038 -0.03 0.3072 0.358 0.33 0.218181818 0.23138337863097 0.232237194219572 0.3085 0.7609 2965 SMP1_000118 C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F14 compound treatment -1.7614 -1.64 -1.25 -0.4312 -0.381 -0.35 -0.361111111 -0.34790955036903 -0.349193353031462 -1.1263 -0.8381 935 SMP1_000119 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(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F15 compound treatment -0.015 0.11 0.08 -0.2118 -0.162 -0.15 0.330578512 0.34378007263097 0.345048637325633 0.1612 0.4184 1532 SMP1_000120 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F16 compound treatment 0.4596 0.584 0.45 0.6648 0.715 0.66 0.897810219 0.91101177963097 0.914373456098189 1.1676 0.962 386 SMP1_000121 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F17 compound treatment 0.2259 0.351 0.27 0.398 0.448 0.42 0.573333333 0.58653489363097 0.588699235073317 0.734 0.9552 3188281 SMP1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F18 compound treatment -0.0166 0.108 0.08 0.5576 0.608 0.56 0.86 0.87320156063097 0.876423715605411 0.8786 0.8409 3060043 SMP1_000123 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F19 compound treatment -0.0446 0.0801 0.06 0.5851 0.635 0.59 0.213483146 0.22668470663097 0.227521183898112 0.5064 0.7989 3073959 SMP1_000124 COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(O[C@H]4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F20 compound treatment 1.8836 2.01 1.08 1.5813 1.63 1.18 0.701298701 0.71450026163097 0.717136801321291 1.7213 0.9803 757 SMP1_000125 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F21 compound treatment -3.2125 -3.09 -2.36 -3.5619 -3.51 -3.25 -3.28313253 -3.26993096936903 -3.28199716898899 -5.1326 -0.9897 3198963 SMP1_000126 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F22 mock treatment -1.1065 -0.982 -0.75 -0.6165 -0.566 -0.52 -0.403314917 -0.39011335636903 -0.39155289306765 -0.9613 -0.9664 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F23 mock treatment -0.2423 -0.118 -0.09 -0.3315 -0.281 -0.26 -0.207373272 -0.19417171136903 -0.19488821414902 -0.3146 -0.9327 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 F24 mock treatment 0.492 0.617 0.47 0.6292 0.679 0.63 0.393617021 0.40681858163097 0.408319761399304 0.8707 0.9833 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G01 compound treatment 0.4375 0.562 0.43 0.0733 0.124 0.11 0.410714286 0.42391584663097 0.425480116114157 0.5594 0.9097 3187752 SMP1_000127 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(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G02 compound treatment 0.5783 0.703 0.54 1.2558 1.31 1.08 1.6 1.61320156063097 1.25994387322312 1.6593 0.9522 424 SMP1_000128 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G03 compound treatment -1.1377 -1.01 -0.77 -0.0719 -0.0215 -0.02 0.661971831 0.67517339163097 0.677664813314735 -0.0666 -0.0648 1188 SMP1_000129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G04 compound treatment 0.6527 0.777 0.59 -1.205 -1.15 -1.07 -1.580110497 -1.56690893636903 -1.57269090430341 -1.1829 -0.5938 3198964 SMP1_000130 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@H]3[C@H]2[C@@H](O)CC4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G05 compound treatment 0.3538 0.478 0.37 0.5205 0.571 0.53 0.410447761 0.42364932163097 0.425212607624327 0.7615 0.9884 1202 SMP1_000131 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G06 compound treatment -0.5614 -0.437 -0.33 -0.1716 -0.121 -0.11 0.19375 0.20695156063097 0.207715221657954 -0.1373 -0.3362 3419531 SMP1_000132 COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C1O)C)C)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G07 compound treatment -1.8615 -1.74 -1.33 -1.0292 -0.979 -0.91 -0.0781893 -0.0649877393690304 -0.065227547194768 -1.3262 -0.8253 425 SMP1_000133 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G08 compound treatment -3.0297 -2.91 -2.22 -0.9146 -0.864 -0.8 -0.296703297 -0.28350173636903 -0.284547871157709 -1.9063 -0.803 1028 SMP1_000134 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G09 compound treatment 0.0213 0.146 0.11 0.6667 0.717 0.66 0.993333333 1.00653489363097 1.01024905489761 1.0309 0.8492 962 SMP1_000135 CCC1(C(=O)NCNC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G10 compound treatment 0.63 0.755 0.58 0.4466 0.497 0.46 0.283333333 0.29653489363097 0.297629121385118 0.77 0.9686 2060138 SMP1_000136 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G11 compound treatment 0.887 1.01 0.77 0.4472 0.497 0.46 1.25984252 1.27304408063097 1.13665148146621 1.3679 0.9439 2141044 SMP1_000137 C[C@@H]1C(=O)OC2[C@@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)C46[C@@H](O)C(=O)OC6O[C@@]3(C(=O)O5)[C@@]12O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G12 compound treatment 0.8367 0.961 0.73 0.5528 0.603 0.56 0.075471698 0.0886732586309696 0.0890004671407565 0.7974 0.8608 2141045 SMP1_000138 C[C@@H]1C(=O)O[C@H]2[C@@H](O)C34[C@@H]5OC(=O)[C@]4(OC6OC(=O)[C@H](O)C63[C@@H]([C@@H]5O)C(C)(C)C)[C@@]12O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G13 compound treatment -0.1771 -0.0524 -0.04 0.2298 0.28 0.26 0.09047619 0.10367775063097 0.104060326424459 0.1867 0.6614 3074092 SMP1_000139 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G14 compound treatment 0.4271 0.552 0.42 0.5374 0.588 0.54 0.195488722 0.20869028263097 0.209460359624202 0.6782 0.943 936 SMP1_000140 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G15 compound treatment -1.5862 -1.46 -1.12 -1.8904 -1.84 -1.7 -1.770833333 -1.75763177236903 -1.7641175165705 -2.6461 -0.9821 2080095 SMP1_000141 CN1C(=O)C23CC4=CC=CC(O)C4N3C(=O)C1(CO)SS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G16 compound treatment -0.0905 0.0342 0.03 0.1353 0.186 0.17 0.889705882 0.90290744263097 0.906239213712129 0.6375 0.6909 1000325 SMP1_000142 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G17 compound treatment 0.1722 0.297 0.23 0.3709 0.421 0.39 0.383458647 0.39666020763097 0.398123902519762 0.5858 0.9738 3074163 SMP1_000143 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G18 compound treatment -0.3065 -0.182 -0.14 0.569 0.619 0.57 0.613138686 0.62634024663097 0.628651471704727 0.6139 0.712 76 SMP1_000144 CC1(C)[C@@H](O)C[C@@H]2[C@]1(O)[C@H](O)C[C@@]3(C[C@@](C)(O)C4CC[C@H]3[C@@]2(C)O)[C@@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G19 compound treatment -1.6181 -1.49 -1.14 0.3533 0.404 0.37 0.453744493 0.46694605363097 0.468669106609042 -0.1716 -0.1333 1578 SMP1_000145 CC1=NCCc2c1[nH]c3cc(O)ccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G20 compound treatment -0.4451 -0.32 -0.24 -0.3363 -0.286 -0.26 0.863436123 0.87663768363097 0.879872518061468 0.2139 0.225 818206 SMP1_000146 N[C@@H](CCCNC(=O)N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G21 compound treatment -1.9209 -1.8 -1.37 -0.6667 -0.616 -0.57 0.0 0.0132015606309696 0.0132502750128206 -1.1132 -0.7497 1061 SMP1_000147 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G22 mock treatment -0.4201 -0.295 -0.23 -0.3067 -0.256 -0.24 0.02 0.0332015606309696 0.0333240759568343 -0.248 -0.7536 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G23 mock treatment -0.7295 -0.605 -0.46 0.6121 0.662 0.61 0.584615385 0.59781694563097 0.600022918377718 0.4341 0.4455 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 G24 mock treatment 1.0065 1.13 0.86 0.4933 0.544 0.5 0.908045977 0.92124753763097 0.924646984528344 1.3213 0.9717 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H01 compound treatment -4.5484 -4.42 -3.38 -1.9053 -1.86 -1.72 -0.967532468 -0.95433090736903 -0.957852433462296 -3.4937 -0.8942 1610 SMP1_000148 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H02 compound treatment -1.4174 -1.29 -0.99 -0.0987 -0.0484 -0.04 0.169230769 0.18243232963097 0.183105513538239 -0.4897 -0.4876 3075213 SMP1_000149 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H03 compound treatment -1.8 -1.68 -1.28 -1.6335 -1.58 -1.47 -0.25 -0.23679843936903 -0.237672236787351 -1.7217 -0.8786 1651081 SMP1_000150 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H04 compound treatment 1.5735 1.7 1.02 0.8377 0.888 0.82 0.821917808 0.83511936863097 0.838200998519425 1.5466 0.9951 465 SMP1_000151 NCCc1c[nH]cn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H05 compound treatment -0.0612 0.0634 0.05 -0.7826 -0.732 -0.68 -1.215384615 -1.20218305436903 -1.20661916658352 -1.0602 -0.7655 2141046 SMP1_000152 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H06 compound treatment -1.6842 -1.56 -1.19 -1.2823 -1.23 -1.14 -0.591836735 -0.57863517436903 -0.58077036547443 -1.681 -0.9618 3075214 SMP1_000153 C/C=C\1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H07 compound treatment -2.398 -2.27 -1.73 -0.4131 -0.363 -0.34 -0.385135135 -0.37193357436903 -0.373306026813972 -1.4111 -0.7813 1105 SMP1_000154 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H08 compound treatment -2.1343 -2.01 -1.53 -0.2844 -0.234 -0.22 0.436681223 0.44988278363097 0.451542872337344 -0.7499 -0.4648 3198966 SMP1_000155 CN1=Cc2cc3OCOc3cc2CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H09 compound treatment -0.2926 -0.168 -0.13 1.6691 1.72 1.21 1.697560976 1.71076253663097 1.29006161013713 1.3685 0.7722 2080102 SMP1_000156 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H10 compound treatment -3.4118 -3.29 -2.51 -1.8611 -1.81 -1.68 -0.525547445 -0.51234588436903 -0.514236464865429 -2.7132 -0.8865 3198967 SMP1_000157 CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H11 compound treatment 7.1266 7.25 1.46 4.4533 4.5 1.61 4.763779528 4.77698108863097 1.75132146066794 2.7801 0.9972 3199059 SMP1_000158 CC[C@H](C1OC([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)C2O[C@@]3(O[C@@]4(CC[C@](C)(O4)C5CC[C@@H](O)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H12 compound treatment 0.7552 0.88 0.67 0.7281 0.778 0.72 -0.321428571 -0.30822701036903 -0.309364382585819 0.6252 0.6055 1055159 SMP1_000159 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H13 compound treatment -1.2108 -1.09 -0.83 0.7898 0.84 0.78 0.986928105 1.00012966563097 1.00382019130395 0.5502 0.3628 2141047 SMP1_000160 OCC1COCCOCCOCCOCCOCCO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H14 compound treatment -5.5357 -5.41 -4.13 -8.4054 -8.36 -7.74 -4.616161616 -4.60296005536903 -4.61994519523622 -9.518 -0.9602 2141048 SMP1_000161 CCC(=C(c1ccc(O)cc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H15 compound treatment -1.02 -0.895 -0.68 0.2873 0.338 0.31 0.748201439 0.76140299963097 0.764212612638352 0.2272 0.212 718 SMP1_000162 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H16 compound treatment 1.6243 1.75 1.03 1.537 1.59 1.17 1.345323741 1.35852530163097 1.17069285194222 1.9462 0.9982 3199060 SMP1_000163 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]32)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H17 compound treatment 2.5285 2.65 1.18 1.3017 1.35 1.09 0.582010582 0.59521214263097 0.597408503531699 1.657 0.9659 3075215 SMP1_000164 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H18 compound treatment -2.149 -2.02 -1.54 -1.5698 -1.52 -1.41 -0.567164179 -0.55396261836903 -0.556006766578228 -2.0253 -0.9366 2141049 SMP1_000165 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H19 compound treatment -1.6719 -1.55 -1.18 0.2868 0.337 0.31 -0.502487562 -0.48928600136903 -0.491091489808717 -0.785 -0.5964 2141050 SMP1_000166 O[C@@H]1COC2[C@H](O)COC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H20 compound treatment -4.0212 -3.9 -2.97 -0.6071 -0.557 -0.52 -0.827338129 -0.81413656836903 -0.817140770734117 -2.4862 -0.7952 760 SMP1_000167 N[C@@H]1CONC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H21 mock treatment -0.4324 -0.308 -0.23 -0.3971 -0.347 -0.32 0.496732026 0.50993358663097 0.511815265634853 -0.0255 -0.0393 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H22 mock treatment -2.6865 -2.56 -1.95 -0.479 -0.429 -0.4 0.449275362 0.46247692263097 0.464183484304706 -1.0899 -0.5321 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H23 mock treatment -0.9107 -0.786 -0.6 -0.3475 -0.297 -0.28 0.25203252 0.26523408063097 0.266212806907728 -0.3515 -0.4939 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 H24 mock treatment 0.8529 0.978 0.75 0.9065 0.957 0.89 0.165217391 0.17841895163097 0.179077325983985 1.0456 0.8922 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I01 compound treatment -0.8286 -0.704 -0.54 -0.5183 -0.468 -0.43 -0.724358974 -0.71115741336903 -0.71378161779148 -0.9724 -0.9794 422 SMP1_000168 Oc1cccc2C(=O)C=CC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I02 compound treatment -2.2601 -2.14 -1.63 -2.4382 -2.39 -2.21 -2.833333333 -2.82013177236903 -2.83053819172123 -3.8516 -0.9765 1476 SMP1_000169 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I03 compound treatment 0.4436 0.568 0.43 0.5044 0.555 0.51 0.271523179 0.28472473963097 0.285775387359411 0.7119 0.9746 3172730 SMP1_000170 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I04 compound treatment -1.4581 -1.33 -1.02 -1.6163 -1.57 -1.45 -1.308823529 -1.29562196836903 -1.30040287458656 -2.1755 -0.99 1506 SMP1_000171 OCc1cc(=O)c(O)co1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I05 compound treatment -7.1987 -7.07 -5.4 -8.1259 -8.08 -7.48 -5.226337449 -5.21313588836903 -5.2323726058607 -10.4548 -0.986 949 SMP1_000172 OC(=O)c1cc(O)c2ccccc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I06 compound treatment 1.2424 1.37 0.93 0.6412 0.692 0.64 1.357615894 1.37081745463097 1.17540246207388 1.5881 0.9727 439 SMP1_000173 CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(=O)C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I07 compound treatment 0.1561 0.281 0.21 0.8168 0.867 0.8 0.537549407 0.55075096763097 0.552783264697351 0.9064 0.9082 3199061 SMP1_000174 OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I08 compound treatment 0.3333 0.458 0.35 0.3776 0.428 0.4 0.559633028 0.57283458863097 0.574948375301204 0.7625 0.9765 2117250 SMP1_000175 CC1OC(CC(O)C1OC2CC(O)C(OC3CC(OC(=O)C)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)OC5CCC6(C)C(CCC7C6CC(O)C8(C)C(CCC78O)C9=CC(=O)OC9)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I09 compound treatment -0.574 -0.449 -0.34 -0.1515 -0.101 -0.09 0.0 0.0132015606309696 0.0132502750128206 -0.2444 -0.6871 1589 SMP1_000176 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I10 compound treatment 0.3926 0.517 0.39 0.1577 0.208 0.19 0.512987013 0.52618857363097 0.52813023430413 0.644 0.9376 2141051 SMP1_000177 O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I11 compound treatment -0.1681 -0.0434 -0.03 0.375 0.425 0.39 0.962121212 0.97532277263097 0.978921759697882 0.7734 0.7326 1000220 SMP1_000178 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I12 compound treatment -0.8214 -0.697 -0.53 -1.1304 -1.08 -1.0 -1.1 -1.08679843936903 -1.09080877690793 -1.5142 -0.9629 1000323 SMP1_000179 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I13 compound treatment -2.5311 -2.41 -1.84 -3.3977 -3.35 -3.1 -1.527777778 -1.51457621736903 -1.52016507510016 -3.7274 -0.9532 1009367 SMP1_000180 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I14 compound treatment 0.0044 0.129 0.1 0.3057 0.356 0.33 0.12406015 0.13726171063097 0.137768212822045 0.3267 0.8816 2141052 SMP1_000181 CN1[C@H](CC(O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I15 compound treatment -3.4133 -3.29 -2.51 -7.2948 -7.24 -6.71 -4.58490566 -4.57170409936903 -4.58857390328327 -7.9711 -0.9371 3199063 SMP1_000182 CCCCC[C@@H](O)C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(=CC=CC=CC=CC=CC(O)C(C)OC1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I16 compound treatment -0.7705 -0.646 -0.49 -0.1429 -0.0925 -0.09 -0.357723577 -0.34452201636903 -0.345793318871108 -0.5337 -0.8776 3199064 SMP1_000183 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I17 compound treatment -2.3072 -2.18 -1.67 -2.0465 -2.0 -1.85 -5.023952096 -5.01075053536903 -5.02924044135541 -4.9324 -0.8791 2139 SMP1_000184 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I18 compound treatment -0.2975 -0.173 -0.13 0.4815 0.532 0.49 1.223076923 1.23627848363097 1.12127601994823 0.8555 0.6946 1134 SMP1_000185 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I19 compound treatment -0.0053 0.119 0.09 0.3666 0.417 0.39 0.06440678 0.0776083406309696 0.0778947190710648 0.3204 0.7927 2141053 SMP1_000186 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I20 compound treatment -0.4279 -0.303 -0.23 -0.2571 -0.207 -0.19 -0.46031746 -0.44711589936903 -0.448765778141879 -0.5033 -0.9319 2141054 SMP1_000187 C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I21 mock treatment -1.672 -1.55 -1.18 -0.7124 -0.662 -0.61 -0.663755459 -0.65055389836903 -0.652954472960603 -1.4127 -0.9532 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I22 mock treatment 0.55 0.675 0.51 0.3154 0.366 0.34 0.872483221 0.88568478163097 0.888953000280117 1.006 0.93 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I23 mock treatment -0.3696 -0.245 -0.19 0.2581 0.308 0.29 0.566929134 0.58013069463097 0.582271404276725 0.3931 0.5825 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 I24 mock treatment -0.1565 -0.0319 -0.02 -0.3636 -0.313 -0.29 0.08490566 0.0981072206309696 0.098469240905826 -0.1247 -0.4057 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J01 compound treatment 0.2813 0.406 0.31 0.4507 0.501 0.46 0.524590164 0.53779172463097 0.539776201478996 0.7583 0.9769 2141055 SMP1_000188 OC[C@H]1O[C@@](CO)(O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J02 compound treatment 0.0633 0.188 0.14 0.2813 0.332 0.31 0.564705882 0.57790744263097 0.580039948371906 0.5949 0.8856 683 SMP1_000189 Cc1ncc([N+](=O)[O-])n1CCO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J03 compound treatment 0.9789 1.1 0.84 0.3694 0.42 0.39 1.277027027 1.29022858763097 1.1436822491861 1.3709 0.931 3075222 SMP1_000190 CC1C[C@H](C)C(=O)C(C1)[C@@H](O)CC2CC(=O)NC(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J04 compound treatment 0.7867 0.911 0.7 0.7104 0.761 0.7 1.154761905 1.16796346563097 1.09143382796476 1.4383 0.9762 1077 SMP1_000191 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J05 compound treatment 0.5922 0.717 0.55 0.8013 0.852 0.79 1.826446281 1.83964784163097 1.32695650035849 1.5372 0.9387 82 SMP1_000192 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J06 compound treatment 0.3805 0.505 0.39 0.3589 0.409 0.38 0.890909091 0.90411065163097 0.907446862610131 0.9652 0.9138 3199066 SMP1_000193 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J07 compound treatment 0.0487 0.173 0.13 0.1027 0.153 0.14 0.498168498 0.51137005863097 0.513257038284336 0.4545 0.8284 3075223 SMP1_000194 COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@@H]2[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J08 compound treatment 0.4459 0.571 0.44 0.1731 0.223 0.21 0.301204819 0.31440637963097 0.315566554012005 0.553 0.9598 1528 SMP1_000195 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J09 compound treatment -2.0223 -1.9 -1.45 -2.8467 -2.8 -2.59 -1.711538462 -1.69833690136903 -1.70460384469775 -3.3152 -0.9689 281 SMP1_000196 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J10 compound treatment -0.4629 -0.338 -0.26 0.0 0.0503 0.05 0.269444444 0.28264600463097 0.283688981729143 0.0417 0.1078 438 SMP1_000197 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J11 compound treatment 2.7594 2.88 1.21 1.828 1.88 1.25 1.958549223 1.97175078363097 1.36175190425517 2.2038 0.9987 3187756 SMP1_000198 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)C(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J12 compound treatment -1.8519 -1.73 -1.32 -1.9942 -1.94 -1.8 -1.931707317 -1.91850575636903 -1.92558513316482 -2.9119 -0.9881 1538 SMP1_000199 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J13 compound treatment -0.1422 -0.0176 -0.01 -0.4559 -0.406 -0.38 -0.072625698 -0.0594241373690304 -0.0596434152407822 -0.259 -0.6807 1000139 SMP1_000200 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J14 compound treatment -0.5522 -0.428 -0.33 -0.5633 -0.513 -0.48 0.404255319 0.41745687963097 0.418997315221059 -0.2207 -0.3098 2178 SMP1_000201 NCc1cc(O)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J15 compound treatment -0.5026 -0.378 -0.29 -0.5419 -0.492 -0.46 0.577586207 0.59078776763097 0.592967802379116 -0.087 -0.1086 1060170 SMP1_000202 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J16 compound treatment -0.9488 -0.824 -0.63 -1.4082 -1.36 -1.26 -0.573333333 -0.56013177236903 -0.562198685047676 -1.4136 -0.9336 1055 SMP1_000203 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J17 compound treatment 0.3692 0.494 0.38 0.4069 0.457 0.42 1.079365079 1.09256663963097 1.05641603237079 1.0719 0.8941 3177283 SMP1_000204 O[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC6CCC6)c54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J18 compound treatment -0.1042 0.0204 0.02 0.5663 0.617 0.57 0.784090909 0.79729246963097 0.80023451647666 0.8007 0.8144 929 SMP1_000205 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J19 compound treatment -1.0939 -0.969 -0.74 -0.28 -0.23 -0.21 -0.644295302 -0.63109374136903 -0.63342250706274 -0.9155 -0.9185 3189051 SMP1_000206 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J20 compound treatment -2.9028 -2.78 -2.12 -1.8172 -1.77 -1.64 -2.660465116 -2.64726355536903 -2.657032082841 -3.7026 -0.9815 2141056 SMP1_000207 COC(=O)[C@H](N)Cc1ccc(O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J21 mock treatment 2.0683 2.19 1.11 1.0441 1.09 0.99 0.774834437 0.78803599763097 0.790943887658068 1.6718 0.9907 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J22 mock treatment -0.26 -0.135 -0.1 -0.076 -0.0257 -0.02 -0.037296037 -0.0240944763690304 -0.0241833861241079 -0.0873 -0.8034 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J23 mock treatment 0.2114 0.336 0.26 0.1241 0.174 0.16 -0.019736842 -0.0065352813690304 -0.00655939686575189 0.2375 0.7835 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 J24 mock treatment -0.1592 -0.0346 -0.03 -0.4513 -0.401 -0.37 -0.533678756 -0.52047719536903 -0.522397780786823 -0.5312 -0.8281 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K01 compound treatment 0.0126 0.137 0.1 0.2263 0.277 0.26 0.071794872 0.0849964326309696 0.0853100734792678 0.2576 0.8896 3199068 SMP1_000208 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)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K02 compound treatment -0.1823 -0.0577 -0.04 0.0665 0.117 0.11 0.109489051 0.12269061163097 0.123143345778969 0.1081 0.6372 3075224 SMP1_000209 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K03 compound treatment -0.6405 -0.516 -0.39 0.0269 0.0772 0.07 0.393103448 0.40630500863097 0.407804293290693 0.0495 0.0866 3173760 SMP1_000210 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K04 compound treatment -1.6089 -1.48 -1.13 -0.559 -0.509 -0.47 0.618320611 0.63152217163097 0.633852518252568 -0.5599 -0.4055 1092 SMP1_000211 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K05 compound treatment 0.2261 0.351 0.27 0.3198 0.37 0.34 0.324137931 0.33733949163097 0.338584290277743 0.5479 0.9941 1010814 SMP1_000212 CC(=CCCC(=CCO)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K06 compound treatment 1.8833 2.01 1.08 1.0423 1.09 0.99 1.133333333 1.14653489363097 1.08171266715666 1.8209 0.9992 3199069 SMP1_000213 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K07 compound treatment -0.2746 -0.15 -0.11 0.474 0.524 0.49 -0.480225989 -0.46702442836903 -0.468747770553586 -0.0564 -0.0824 2141057 SMP1_000214 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+](=O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K08 compound treatment -0.6055 -0.481 -0.37 -0.6898 -0.639 -0.59 -0.240837696 -0.22763613536903 -0.228476123453124 -0.6856 -0.9352 3075226 SMP1_000215 CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@@]32C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K09 compound treatment 2.6237 2.75 1.19 1.5942 1.64 1.19 1.605442177 1.61864373763097 1.26167762926291 2.1011 0.9996 747 SMP1_000216 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K10 compound treatment -0.5563 -0.432 -0.33 -0.1921 -0.142 -0.13 0.202312139 0.21551369963097 0.216308955355002 -0.141 -0.3396 3180381 SMP1_000217 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K11 compound treatment 0.48 0.605 0.46 -0.3415 -0.291 -0.27 0.222222222 0.23542378263097 0.236292507501042 0.2472 0.423 770 SMP1_000218 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K12 compound treatment -3.6456 -3.52 -2.69 -5.6772 -5.63 -5.21 -3.964 -3.95079843936903 -3.9653770720907 -6.8488 -0.9677 3199070 SMP1_000219 C[C@H]1O[C@@H](OC/2CC3OC(O)(CC(O)C3C(=O)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@@H](O)[C@@H](N)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K13 compound treatment 0.1626 0.287 0.22 0.1667 0.217 0.2 0.154362416 0.16756397663097 0.168182295613873 0.3396 0.9943 3075227 SMP1_000220 CC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K14 compound treatment 0.6119 0.737 0.56 0.5956 0.646 0.6 0.372262774 0.38546433463097 0.386886716219939 0.8932 0.9844 893 SMP1_000221 NCC(O)c1ccc(O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K15 compound treatment -0.1713 -0.0467 -0.04 1.5774 1.63 1.18 1.533783784 1.54698534463097 1.23830898739311 1.3772 0.8041 3199071 SMP1_000222 C[C@@H](C[C@H](O)[C@H]1C[C@@H]2CC[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)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K16 compound treatment -1.9245 -1.8 -1.37 -3.3923 -3.34 -3.09 -5.013157895 -4.99995633436903 -5.01840640924422 -5.477 -0.9047 3199072 SMP1_000223 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K17 compound treatment 0.1752 0.3 0.23 0.0576 0.108 0.1 1.222891566 1.23609312663097 1.12119732489416 0.8371 0.7288 1001980 SMP1_000224 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K18 compound treatment 0.2273 0.352 0.27 -1.2619 -1.21 -1.12 -1.628415301 -1.61521374036903 -1.62117395531019 -1.4287 -0.718 3075228 SMP1_000225 CCC/1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K19 compound treatment -2.3393 -2.21 -1.69 -0.0928 -0.0425 -0.04 -0.642307692 -0.62910613136903 -0.631427562688023 -1.363 -0.7553 2141058 SMP1_000226 CCCCCc1cc(O)cc(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K20 compound treatment -0.5216 -0.397 -0.3 0.1515 0.202 0.19 0.646153846 0.65935540663097 0.661788459203466 0.3151 0.4193 1001920 SMP1_000227 CNC[C@H](O)c1ccc(O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K21 mock treatment -0.7982 -0.674 -0.51 -0.0791 -0.0288 -0.03 0.044354839 0.0575563996309696 0.0577687854623094 -0.2788 -0.5383 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K22 mock treatment -0.1445 -0.0199 -0.02 0.7226 0.773 0.72 0.413043478 0.42624503863097 0.427817902942576 0.6515 0.7812 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K23 mock treatment -0.5455 -0.421 -0.32 -0.1439 -0.0936 -0.09 -0.101449275 -0.0882477143690304 -0.0885733526004048 -0.2866 -0.8326 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 K24 mock treatment -0.5935 -0.469 -0.36 -1.1481 -1.1 -1.02 -0.41025641 -0.39705484936903 -0.398520000504464 -1.0236 -0.8908 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L01 compound treatment -3.4623 -3.34 -2.55 -0.1625 -0.112 -0.1 0.395683453 0.40888501363097 0.410393818630921 -1.2935 -0.501 1000045 SMP1_000228 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L02 compound treatment -1.7592 -1.63 -1.25 -0.7836 -0.733 -0.68 -0.217171717 -0.20397015636903 -0.204722815873563 -1.2303 -0.8575 2141059 SMP1_000229 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L03 compound treatment -0.9423 -0.818 -0.62 -0.6716 -0.621 -0.58 0.173333333 0.18653489363097 0.187223216193043 -0.5843 -0.6723 1066 SMP1_000230 OC1OCC=C2OC(=O)C=C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L04 compound treatment -0.2849 -0.16 -0.12 -0.8667 -0.816 -0.76 -0.069620253 -0.0564186923690304 -0.0566268800068731 -0.5397 -0.7029 652 SMP1_000231 COc1c(O)cc(O)c2c(=O)c(coc12)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L05 compound treatment -2.8769 -2.75 -2.1 -3.3333 -3.28 -3.04 -3.615598886 -3.60239732536903 -3.61569034153527 -5.0552 -0.9779 3199074 SMP1_000232 CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@@]52O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@@]87O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L06 compound treatment -1.6901 -1.57 -1.19 -1.5263 -1.48 -1.37 -0.394736842 -0.38153528136903 -0.382943164566009 -1.6999 -0.9163 3470993 SMP1_000233 COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L07 compound treatment -1.1038 -0.979 -0.75 0.0932 0.143 0.13 -0.166666667 -0.15346510636903 -0.15403139985519 -0.4436 -0.5729 907471 SMP1_000234 CC(O)C1NC(=O)C(C)NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c(SCC(NC1=O)C(=O)N4CC(O)CC4C(=O)NC(C)C(=O)N2)[nH]c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L08 compound treatment -1.36 -1.24 -0.94 0.0435 0.0938 0.09 1.007246377 1.02044793763097 1.02066381680401 0.0952 0.0684 1511 SMP1_000235 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L09 compound treatment -0.4235 -0.299 -0.23 -0.0382 0.0121 0.01 0.329545455 0.34274701563097 0.344011768296542 0.0734 0.1778 3046406 SMP1_000236 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L10 compound treatment -2.6607 -2.54 -1.94 -0.3488 -0.299 -0.28 0.319148936 0.33235049663097 0.333576885650709 -1.0843 -0.5468 924 SMP1_000237 NC(=N)NC(=N)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L11 compound treatment -1.6174 -1.49 -1.14 -0.8276 -0.777 -0.72 -1.661157025 -1.64795546436903 -1.65403649781718 -2.0282 -0.9507 647 SMP1_000238 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L12 compound treatment 1.55 1.67 1.01 2.1589 2.21 1.32 0.532110092 0.54531165263097 0.547323878368262 1.6644 0.9492 1355 SMP1_000239 CC(C)(O)[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L13 compound treatment -5.1934 -5.07 -3.87 -0.9029 -0.853 -0.79 -0.827338129 -0.81413656836903 -0.817140770734117 -3.1607 -0.784 3199166 SMP1_000240 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]4O[C@@H]4C=CC(=O)O[C@H](C)CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L14 compound treatment -3.3155 -3.19 -2.43 -2.4056 -2.36 -2.18 -0.57223796 -0.55903639936903 -0.561099270069604 -2.9889 -0.9012 2117626 SMP1_000241 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L15 compound treatment 3.17 3.29 1.25 0.7381 0.788 0.73 2.12244898 2.13565054063097 1.4012254537049 1.9514 0.969 1258 SMP1_000242 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L16 compound treatment 0.744 0.869 0.66 0.267 0.317 0.29 0.45320197 0.46640353063097 0.468124581673565 0.8227 0.9532 1001531 SMP1_000243 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L17 compound treatment 2.5077 2.63 1.18 1.5122 1.56 1.16 1.471502591 1.48470415163097 1.2170019668612 2.0531 0.9998 3199167 SMP1_000244 CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC1=O)C(C)O)NC(=O)C(CCN)NC(=O)C(N)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L18 compound treatment -3.2966 -3.17 -2.42 -1.9432 -1.89 -1.75 -1.040358744 -1.02715718336903 -1.03094744185819 -3.0047 -0.9504 3075229 SMP1_000245 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L19 compound treatment -1.3913 -1.27 -0.97 0.0828 0.133 0.12 -0.592814371 -0.57961281036903 -0.581751608997415 -0.8228 -0.725 3075230 SMP1_000246 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L20 compound treatment -2.2402 -2.12 -1.61 -0.4643 -0.414 -0.38 0.783625731 0.79682729163097 0.799767621947883 -0.6916 -0.3755 740 SMP1_000247 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L21 mock treatment -2.0308 -1.91 -1.45 0.2394 0.29 0.27 0.34137931 0.35458087063097 0.355889290780058 -0.4795 -0.3152 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L22 mock treatment -2.3614 -2.24 -1.71 0.1228 0.173 0.16 0.673333333 0.68653489363097 0.689068239793386 -0.4951 -0.2679 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L23 mock treatment -2.7787 -2.65 -2.03 -0.1351 -0.0848 -0.08 0.420731707 0.43393326763097 0.435534501870476 -0.9632 -0.4646 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 L24 mock treatment 0.3538 0.478 0.37 0.1667 0.217 0.2 0.222222222 0.23542378263097 0.236292507501042 0.4632 0.9669 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M01 compound treatment 1.6289 1.75 1.03 -0.3704 -0.32 -0.3 0.803030303 0.81623186363097 0.819243797734472 0.8968 0.6646 3199168 SMP1_000248 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6OC[C@@H](O[C@H]7OC[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@H]7C)[C@H](O)[C@H]6C)C(=O)[C@@H](O)[C@@H](C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M02 compound treatment -5.1168 -4.99 -3.81 -4.0926 -4.04 -3.74 -3.134897361 -3.12169580036903 -3.13321500521858 -6.1694 -0.9964 3075231 SMP1_000249 CCCCCCCCCCCCCC=CC(O)C(N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M03 compound treatment 1.2169 1.34 0.93 1.1485 1.2 1.04 0.95483871 0.96804027063097 0.971612384921763 1.6948 0.999 3075232 SMP1_000250 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M04 compound treatment -2.6614 -2.54 -1.94 -1.5 -1.45 -1.34 -2.206349206 -2.19314764536903 -2.20124046369852 -3.1635 -0.9812 3075233 SMP1_000251 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M05 compound treatment -0.4522 -0.328 -0.25 -0.1695 -0.119 -0.11 -0.275974026 -0.26277246536903 -0.263742108169283 -0.3603 -0.9487 353 SMP1_000252 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M06 compound treatment -0.0919 0.0327 0.02 -0.3579 -0.308 -0.28 0.175572519 0.18877407963097 0.189470664895074 -0.0406 -0.1185 3199169 SMP1_000253 C[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M07 compound treatment -0.3249 -0.2 -0.15 -0.2908 -0.24 -0.22 -0.132183908 -0.11898234736903 -0.119421397846871 -0.2857 -0.9676 3199170 SMP1_000254 COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@H]4C=C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M08 compound treatment -0.0785 0.0461 0.04 -0.9713 -0.921 -0.85 -0.140425532 -0.12722397136903 -0.127693433828441 -0.5458 -0.6324 3199171 SMP1_000255 CO[C@@H]1C[C@H](C[C@@H](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=CC=CC=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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M09 compound treatment -1.4383 -1.31 -1.0 -0.8889 -0.839 -0.78 -0.984962406 -0.97176084536903 -0.975346688756221 -1.5902 -0.994 1011756 SMP1_000256 Oc1ccc2nc3ccc(=O)cc3oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M10 compound treatment -1.9778 -1.85 -1.41 -2.0313 -1.98 -1.83 -1.607407407 -1.59420584636903 -1.60008854118974 -2.7993 -0.9944 1652119 SMP1_000257 Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M11 compound treatment -1.7708 -1.65 -1.26 -2.2097 -2.16 -2.0 -2.055900621 -2.04269906036903 -2.05023671631859 -3.0634 -0.9796 2141060 SMP1_000258 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M12 compound treatment -0.4579 -0.333 -0.25 -0.1935 -0.143 -0.13 -0.247524752 -0.23432319136903 -0.235187855005398 -0.3592 -0.9684 3199172 SMP1_000259 C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M13 compound treatment -0.3506 -0.226 -0.17 -0.669 -0.619 -0.57 -0.142857143 -0.12965558236903 -0.130134017587805 -0.5054 -0.8255 3075417 SMP1_000260 COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M14 compound treatment -3.625 -3.5 -2.67 -2.8688 -2.82 -2.61 -1.77245509 -1.75925352936903 -1.76574525793038 -4.0684 -0.9849 1380 SMP1_000261 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M15 compound treatment -0.1711 -0.0465 -0.04 0.0567 0.107 0.1 0.162790698 0.17599225863097 0.176641678372273 0.1387 0.6747 2141061 SMP1_000262 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M16 compound treatment -0.981 -0.856 -0.65 -1.0663 -1.02 -0.94 1.355072464 1.36827402463097 1.17443165170707 -0.2424 -0.1478 2551 SMP1_000263 COc1cc(NC(C)CCCN)c2ncccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M17 compound treatment 0.2137 0.338 0.26 0.1052 0.155 0.14 0.446601942 0.45980350263097 0.461500199258719 0.4986 0.9098 3199174 SMP1_000264 COC1C=COC2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)C)c(O)c4c(O)c3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M18 compound treatment 1.8505 1.98 1.07 1.3871 1.44 1.12 5.183206107 5.19640766763097 1.7821767832345 2.298 0.9717 2141062 SMP1_000265 CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)C2COC(=O)CNC(=O)/C=C/[C@](O)(CCl)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc4ccccc4)C(=O)N[C@H]([C@@H](C)O)C(=O)N2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M19 compound treatment -1.2959 -1.17 -0.89 -2.3487 -2.3 -2.13 -1.869281046 -1.85607948536903 -1.86292850627827 -2.8203 -0.9508 291 SMP1_000266 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M20 compound treatment -0.6974 -0.573 -0.44 0.0144 0.0647 0.06 -0.105263158 -0.0920615973690304 -0.0924013090086927 -0.2711 -0.6015 2141063 SMP1_000267 N[C@@H](CCCNC=NNO)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M21 mock treatment -1.1639 -1.04 -0.79 0.3513 0.402 0.37 0.318181818 0.33138337863097 0.332606198939641 -0.0512 -0.0546 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M22 mock treatment 0.3114 0.436 0.33 0.3982 0.449 0.42 0.360493827 0.37369538763097 0.375074341250007 0.6485 0.996 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M23 mock treatment -0.1237 9.34E-4 0.0 0.2762 0.327 0.3 0.455128205 0.46832976563097 0.470057924571634 0.4464 0.7986 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 M24 mock treatment -0.6312 -0.507 -0.39 -0.4913 -0.441 -0.41 -0.590425532 -0.57722397136903 -0.57935395506875 -0.7934 -0.9828 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N01 compound treatment -0.6944 -0.57 -0.43 -0.3203 -0.27 -0.25 -0.095890411 -0.0826888503690304 -0.0829939761298626 -0.4433 -0.872 1523 SMP1_000268 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N02 compound treatment 3.6898 3.81 1.29 1.6906 1.74 1.21 1.804054054 1.81725561463097 1.32076637219614 2.2101 0.9994 3471131 SMP1_000269 CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C5CCC(O)(CC)C(C)O5)C(O)C=C3)C(C)CC2C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N03 compound treatment -0.3261 -0.201 -0.15 -0.3733 -0.323 -0.3 0.456896552 0.47009811263097 0.471832796855531 0.011 0.0189 3075421 SMP1_000270 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N04 compound treatment 0.6544 0.779 0.59 0.1812 0.232 0.21 1.865030675 1.87823223563097 1.33741796595459 1.2392 0.8377 3199176 SMP1_000271 OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N05 compound treatment 0.3645 0.489 0.37 0.5733 0.624 0.58 0.608333333 0.62153489363097 0.623828386725341 0.9091 0.9792 429 SMP1_000272 NCCc1c[nH]c2ccc(O)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N06 compound treatment -0.2146 -0.09 -0.07 0.7416 0.792 0.73 1.073333333 1.08653489363097 1.05351363509957 0.992 0.7717 2141064 SMP1_000273 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N07 compound treatment -4.3032 -4.18 -3.19 -0.3036 -0.253 -0.23 -0.078947368 -0.0657458073690304 -0.0659884125014693 -2.0145 -0.6299 3069775 SMP1_000274 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N08 compound treatment -0.4783 -0.354 -0.27 -0.4712 -0.421 -0.39 -0.695 -0.68179843936903 -0.684314307791656 -0.7759 -0.932 3199177 SMP1_000275 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)CO6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N09 compound treatment -0.5944 -0.47 -0.36 0.2785 0.329 0.3 0.980263158 0.99346471863097 0.997130650334934 0.5445 0.4939 795 SMP1_000276 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N10 compound treatment -2.5514 -2.43 -1.85 -2.2 -2.15 -1.99 -2.247641509 -2.23443994836903 -2.24268513724561 -3.5132 -0.9968 2141065 SMP1_000277 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N11 compound treatment -0.1467 -0.022 -0.02 0.0667 0.117 0.11 -1.700636943 -1.68743538236903 -1.69366209857808 -0.925 -0.545 688 SMP1_000278 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N12 compound treatment -0.7214 -0.597 -0.46 -3.2336 -3.18 -2.95 -1.722689076 -1.70948751536903 -1.71579560498973 -2.9554 -0.8589 3075481 SMP1_000279 CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N13 compound treatment -0.6607 -0.536 -0.41 -0.3871 -0.337 -0.31 -0.13986014 -0.12665857936903 -0.127125955505274 -0.4896 -0.9241 3075482 SMP1_000280 CC[C@H](C=C[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N14 compound treatment -3.5287 -3.4 -2.6 -1.6205 -1.57 -1.45 -0.767605634 -0.75440407336903 -0.757187860008152 -2.7763 -0.9039 324 SMP1_000281 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N15 compound treatment 0.4082 0.533 0.41 0.1139 0.164 0.15 0.565217391 0.57841895163097 0.580553344864259 0.6577 0.9073 1149 SMP1_000282 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N16 compound treatment 0.4153 0.54 0.41 0.0327 0.083 0.08 0.828571429 0.84177298963097 0.844879171694971 0.77 0.8165 1241 SMP1_000283 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N17 compound treatment 0.1129 0.238 0.18 0.6971 0.747 0.69 0.828767123 0.84196868363097 0.845075587815068 0.9921 0.896 799 SMP1_000284 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N18 compound treatment 2.0155 2.14 1.1 0.4942 0.545 0.5 0.351097179 0.36429873963097 0.365643019175358 1.1394 0.8991 3199269 SMP1_000285 C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N19 compound treatment -1.4088 -1.28 -0.98 0.7719 0.822 0.76 0.476190476 0.48939203663097 0.491197916345778 0.1574 0.1179 197 SMP1_000286 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N20 compound treatment 0.0498 0.174 0.13 -1.5044 -1.45 -1.35 0.167346939 0.18054849963097 0.181214732116621 -0.5959 -0.4365 999 SMP1_000287 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N21 mock treatment -0.9271 -0.802 -0.61 0.503 0.553 0.51 0.80952381 0.82272537063097 0.8257612660818 0.419 0.3648 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N22 mock treatment -3.5462 -3.42 -2.61 -2.5589 -2.51 -2.32 -2.137614679 -2.12441311836903 -2.13225230304957 -4.0796 -0.9965 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N23 mock treatment -0.2576 -0.133 -0.1 -0.7748 -0.725 -0.67 -0.25 -0.23679843936903 -0.237672236787351 -0.5832 -0.8111 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 N24 mock treatment 0.6489 0.774 0.59 -0.1987 -0.148 -0.14 0.339393939 0.35259549963097 0.353896593667357 0.4658 0.6637 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O01 compound treatment 0.2755 0.4 0.31 0.2126 0.263 0.24 -0.47804878 -0.46484721936903 -0.46656252754961 0.0475 0.0781 3199270 SMP1_000288 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O02 compound treatment -1.2271 -1.1 -0.84 0.4451 0.495 0.46 0.681818182 0.69501974263097 0.697584398286687 0.1819 0.1534 2141066 SMP1_000289 CC[C@H]1O[C@@H]2O[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O03 compound treatment -2.8683 -2.74 -2.09 -0.6864 -0.636 -0.59 -0.218309859 -0.20510829836903 -0.205865157671265 -1.6677 -0.7634 2141067 SMP1_000290 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O04 compound treatment -1.77 -1.65 -1.26 -0.0419 0.0084 0.01 0.184397163 0.19759872363097 0.198327872247963 -0.6059 -0.4767 856 SMP1_000291 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O05 compound treatment 1.6085 1.73 1.03 1.3617 1.41 1.12 1.756756757 1.76995831763097 1.30739373763068 1.991 0.9948 1000110 SMP1_000292 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O06 compound treatment 0.4611 0.586 0.45 0.764 0.814 0.75 1.142241379 1.15544293963097 1.08577550897347 1.3203 0.9461 3075485 SMP1_000293 O=c1cc[nH]c(=S)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O07 compound treatment -4.2381 -4.11 -3.14 -3.1226 -3.07 -2.84 -6.657608696 -6.64440713536903 -6.66892531131912 -7.3051 -0.9246 312 SMP1_000294 CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O08 compound treatment -1.9954 -1.87 -1.43 0.1581 0.208 0.19 -1.341991342 -1.32878978136903 -1.33369307838207 -1.4828 -0.7553 3199272 SMP1_000295 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(=O)[C@]23C)O[C@@]61CCC(C)CO6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O09 compound treatment 0.216 0.341 0.26 1.5946 1.64 1.19 1.446745562 1.45994712263097 1.20825895880191 1.5333 0.8946 1813 SMP1_000296 N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O10 compound treatment -0.8586 -0.734 -0.56 0.28 0.33 0.31 -0.180412371 -0.16721081036903 -0.167827826151757 -0.2437 -0.3693 3075541 SMP1_000297 O=C1CNC2(CCN(CCc3ccccc3)CC2)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O11 compound treatment -0.2571 -0.132 -0.1 0.0 0.0503 0.05 0.344 0.35720156063097 0.358519651249857 0.1755 0.4675 909 SMP1_000298 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O12 compound treatment 0.1643 0.289 0.22 0.1 0.15 0.14 0.028985507 0.0421870676309696 0.0423427399017864 0.2321 0.8787 2141068 SMP1_000299 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O13 compound treatment 0.2896 0.414 0.32 0.2617 0.312 0.29 0.470588235 0.48378979563097 0.485575002812058 0.6296 0.9725 1002008 SMP1_000300 C[C@@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@@H](O)[C@]1(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O14 compound treatment -0.3442 -0.22 -0.17 0.0255 0.0758 0.07 0.479518072 0.49271963263097 0.494537791332083 0.2293 0.4352 3075542 SMP1_000301 Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O15 compound treatment -2.4385 -2.31 -1.77 -4.0762 -4.03 -3.73 -4.976608187 -4.96340662636903 -4.98172183109653 -6.0479 -0.9351 3199275 SMP1_000302 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=CC=CC=CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O16 compound treatment -1.8472 -1.72 -1.31 -0.915 -0.865 -0.8 -0.461538462 -0.44833690136903 -0.449991285696892 -1.481 -0.9236 3075543 SMP1_000303 C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O17 compound treatment 1.6583 1.78 1.04 1.0528 1.1 1.0 0.768339768 0.78154132863097 0.784425253022905 1.6265 0.9931 1075 SMP1_000304 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O18 compound treatment -2.2985 -2.17 -1.66 -4.517 -4.47 -4.14 -4.636986301 -4.62378474036903 -4.64084672430681 -6.0251 -0.9364 1040 SMP1_000305 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O19 compound treatment 1.4981 1.62 1.0 0.0758 0.126 0.12 0.676646707 0.68984826763097 0.692393840299839 1.0451 0.8547 3199276 SMP1_000306 CC(C)CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)O[C@H]1O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O20 compound treatment -2.9595 -2.83 -2.16 -0.7005 -0.65 -0.6 0.50952381 0.52272537063097 0.524654251921594 -1.2936 -0.561 1000019 SMP1_000307 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O21 mock treatment -0.4105 -0.286 -0.22 -0.4531 -0.403 -0.37 0.161490683 0.17469224363097 0.175336866255562 -0.2401 -0.5148 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O22 mock treatment -0.5517 -0.427 -0.33 0.6493 0.7 0.65 0.342657343 0.35585890363097 0.357172039782152 0.392 0.485 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O23 mock treatment -1.5628 -1.44 -1.1 0.1034 0.154 0.14 0.279187817 0.29238937763097 0.293468308235407 -0.382 -0.3336 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 O24 mock treatment 0.0544 0.179 0.14 0.069 0.119 0.11 0.134328358 0.14752991863097 0.148074310994231 0.2282 0.9929 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P01 compound treatment -5.6485 -5.52 -4.22 -1.2327 -1.18 -1.09 -0.326666667 -0.31346510636903 -0.3146218074073 -3.2474 -0.7437 2141069 SMP1_000308 CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc3c2c(O)c(C)c(O)c3C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P02 compound treatment -1.96 -1.84 -1.4 -1.1377 -1.09 -1.01 0.149193548 0.16239510863097 0.162994354246978 -1.2958 -0.7479 3075548 SMP1_000309 C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P03 compound treatment -1.0865 -0.962 -0.73 -0.0217 0.0286 0.03 0.836879433 0.85008099363097 0.853217832621874 0.0841 0.0747 3199277 SMP1_000310 CCCC(NC)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P04 compound treatment -0.2751 -0.15 -0.11 0.2177 0.268 0.25 0.460526316 0.47372787663097 0.475475954856019 0.3515 0.6409 3075550 SMP1_000311 COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)C4CC[C@@H]5C3(CC6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)C7(O)[C@@H](O)CC56O)O[C@@]42O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P05 compound treatment 2.875 3.0 1.22 0.7358 0.786 0.73 0.304635762 0.31783732263097 0.319010157353618 1.3082 0.899 1000109 SMP1_000312 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P06 compound treatment -0.6458 -0.521 -0.4 -0.3559 -0.306 -0.28 -0.784431138 -0.77122957736903 -0.774075450912087 -0.8399 -0.9178 3177546 SMP1_000313 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P07 compound treatment -2.1993 -2.07 -1.58 -1.3219 -1.27 -1.18 -0.845637584 -0.83243602336903 -0.835507751586814 -2.0762 -0.969 3069234 SMP1_000314 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P08 compound treatment -1.2298 -1.11 -0.84 -0.3946 -0.344 -0.32 0.578231293 0.59143285363097 0.593615268776904 -0.3282 -0.3041 3177541 SMP1_000315 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P09 compound treatment -0.6563 -0.532 -0.41 -0.7048 -0.655 -0.61 0.206896552 0.22009811263097 0.22091028505536 -0.4566 -0.5992 1000116 SMP1_000316 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P10 compound treatment -3.6085 -3.48 -2.66 -3.7234 -3.67 -3.4 -6.889447236 -6.87624567536903 -6.90161934647466 -7.4832 -0.9193 3199278 SMP1_000317 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P11 compound treatment -2.5968 -2.47 -1.89 -0.7963 -0.746 -0.69 -0.368852459 -0.35565089836903 -0.356963266970979 -1.6941 -0.8302 2141070 SMP1_000318 C[C@H](CCC=C(C)C)c1ccc(C)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P12 compound treatment -1.0498 -0.925 -0.71 0.0298 0.0801 0.07 -1.227941176 -1.21473961536903 -1.21922206188629 -1.0687 -0.7575 1076 SMP1_000319 Cc1cccc(C)c1NC2=NCCCS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P13 compound treatment -2.3096 -2.18 -1.67 -1.3597 -1.31 -1.21 -0.230769231 -0.21756767036903 -0.218370505342035 -1.7887 -0.8628 3000363 SMP1_000320 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P14 compound treatment -1.6898 -1.57 -1.19 -0.0903 -0.04 -0.04 0.067901235 0.0811027956309696 0.0814020687749555 -0.6639 -0.5543 3068881 SMP1_000321 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P15 compound treatment -6.3067 -6.18 -4.72 -6.088 -6.04 -5.59 -7.189189189 -7.17598762836903 -7.20246736142925 -10.1098 -0.9848 1002031 SMP1_000322 C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P16 compound treatment -2.0964 -1.97 -1.5 -1.1988 -1.15 -1.06 -0.503311258 -0.49010969736903 -0.491918225285836 -1.7667 -0.9264 3173242 SMP1_000323 Nc1nc2cc(Cl)ccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P17 compound treatment -0.9316 -0.807 -0.62 -2.1591 -2.11 -1.95 -1.543478261 -1.53027670036903 -1.5359234936235 -2.3696 -0.9258 2076 SMP1_000324 CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P18 compound treatment -3.8018 -3.68 -2.81 -1.2591 -1.21 -1.12 -1.345679012 -1.33247745136903 -1.33739435605843 -3.0384 -0.9197 3075553 SMP1_000325 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P19 compound treatment -1.2389 -1.11 -0.85 1.1079 1.16 1.02 -0.120253165 -0.10705160436903 -0.107446629842061 0.0358 0.0269 1002002 SMP1_000326 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P20 compound treatment -0.8693 -0.745 -0.57 0.6167 0.667 0.62 0.952038369 0.96523992963097 0.968801710531295 0.5879 0.4586 2141071 SMP1_000327 Nc1nc(=O)c2nc(cnc2[nH]1)[C@H](O)[C@H](O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P21 mock treatment -1.7901 -1.67 -1.27 -1.4184 -1.37 -1.27 0.197183099 0.21038465963097 0.211160988955308 -1.3433 -0.7434 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P22 mock treatment -3.6683 -3.54 -2.7 -0.8542 -0.804 -0.74 0.472222222 0.48542378263097 0.487215019301214 -1.7097 -0.6006 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P23 mock treatment -2.9333 -2.81 -2.14 -0.0368 0.0136 0.01 0.521126761 0.53432832163097 0.536300018358451 -0.9206 -0.4167 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.1461 P24 mock treatment -0.1256 -9.83E-4 0.0 -0.3836 -0.333 -0.31 -0.835443038 -0.82224147736903 -0.825275587230884 -0.6551 -0.7435 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A01 compound treatment 0.0 0.125 0.1 -0.0989 -0.0486 -0.04 -0.170634921 -0.15743336036903 -0.158014296899755 -0.0623 -0.3281 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A02 compound treatment 0.2919 0.417 0.32 -3.2857 -3.24 -3.0 -0.787356322 -0.774154761369031 -0.777011428979118 -1.9948 -0.6411 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A03 compound treatment 0.2 0.325 0.25 0.896 0.946 0.88 0.408536585 0.42173814563097 0.423294379294678 0.8934 0.8896 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A04 compound treatment -0.2972 -0.173 -0.13 0.582 0.632 0.59 0.315068493 0.32827005363097 0.32948138562344 0.4522 0.6605 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A05 compound treatment -0.3984 -0.274 -0.21 -0.25 -0.2 -0.18 -0.295138889 -0.28193732836903 -0.282977690418348 -0.3907 -0.9833 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A06 compound treatment -1.1573 -1.03 -0.79 -0.0711 -0.0208 -0.02 0.711111111 0.72431267163097 0.726985419577343 -0.0463 -0.0432 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A07 compound treatment -2.4757 -2.35 -1.79 0.6135 0.664 0.61 -0.58041958 -0.56721801936903 -0.569311080633582 -1.0096 -0.5099 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A08 compound treatment 0.4651 0.59 0.45 0.6552 0.705 0.65 0.588541667 0.60174322763097 0.603963688543621 0.9857 0.9886 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A09 compound treatment -1.771 -1.65 -1.26 -1.1818 -1.13 -1.05 -1.333333333 -1.32013177236903 -1.3250031209202 -2.0952 -0.9953 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A10 compound treatment -1.3765 -1.25 -0.96 -1.1559 -1.11 -1.02 -0.637339056 -0.62413749536903 -0.62644059218666 -1.5043 -0.9806 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A11 compound treatment -0.8462 -0.722 -0.55 0.0673 0.118 0.11 1.068376068 1.08157762863097 1.0511166112875 0.3519 0.2953 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A12 compound treatment 3.8933 4.02 1.31 1.5212 1.57 1.17 2.357894737 2.37109629763097 1.45184885543112 2.2668 0.996 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A13 compound treatment -0.0687 0.056 0.04 -0.3051 -0.255 -0.24 0.359447005 0.37264856563097 0.374023656427416 0.1044 0.235 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A14 compound treatment 1.6091 1.73 1.03 1.6538 1.7 1.2 0.961538462 0.97474002263097 0.978336859322876 1.8525 0.9959 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A15 compound treatment 1.3373 1.46 0.96 2.0165 2.07 1.29 1.613636364 1.62683792463097 1.264275772957 2.0311 0.9919 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A16 compound treatment -1.6667 -1.54 -1.18 -0.6612 -0.611 -0.57 -0.647668394 -0.63446683336903 -0.636808045931432 -1.3736 -0.9456 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A17 compound treatment -2.8994 -2.77 -2.12 -2.6266 -2.58 -2.39 -3.471698113 -3.45849655236903 -3.47125856789068 -4.6039 -0.9766 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A18 compound treatment -2.9399 -2.82 -2.15 -3.0518 -3.0 -2.78 -2.657342657 -2.64414109636903 -2.65389810181991 -4.3772 -0.9942 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A19 compound treatment 0.0349 0.16 0.12 1.7747 1.83 1.24 1.524822695 1.53802425563097 1.23530212788548 1.4971 0.8547 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A20 compound treatment 3.3558 3.48 1.27 2.8614 2.91 1.44 2.011627907 2.02482946763097 1.37495733408782 2.3562 0.9986 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A21 compound treatment 1.4638 1.59 0.99 3.4884 3.54 1.52 2.03125 2.04445156063097 1.37973384030934 2.246 0.9856 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A22 compound treatment -0.1104 0.0143 0.01 -0.2617 -0.211 -0.2 -0.246305419 -0.23310385836903 -0.233964022609074 -0.2418 -0.7922 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A23 mock treatment 0.4222 0.547 0.42 0.4366 0.487 0.45 0.317241379 0.33044293963097 0.331662289675341 0.6927 0.9922 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 A24 mock treatment -0.3568 -0.232 -0.18 -0.3392 -0.289 -0.27 -0.783783784 -0.77058222336903 -0.773425708145272 -0.7033 -0.8399 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B01 compound treatment 1.6617 1.79 1.04 0.4199 0.47 0.44 1.104417671 1.11761923163097 1.06830720146992 1.4671 0.9456 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B02 compound treatment 0.6835 0.808 0.62 0.6596 0.71 0.66 0.87244898 0.88565054063097 0.888918632929211 1.2488 0.9865 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B03 compound treatment -0.6067 -0.482 -0.37 0.0972 0.148 0.14 0.595238095 0.60843965563097 0.610684826679017 0.2191 0.3018 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B04 compound treatment 1.5472 1.67 1.01 0.9478 0.998 0.92 1.740112994 1.75331455463097 1.3025889341652 1.8701 0.989 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B05 compound treatment -3.6321 -3.51 -2.68 -2.8123 -2.76 -2.56 -2.015384615 -2.00218305436903 -2.00957120434407 -4.1821 -0.9928 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B06 compound treatment -1.8413 -1.72 -1.31 -0.3333 -0.283 -0.26 0.382608696 0.39581025663097 0.397270815160454 -0.6783 -0.4866 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B07 compound treatment -0.5251 -0.4 -0.31 0.0824 0.133 0.12 -0.140243902 -0.12704234136903 -0.127511133605168 -0.1791 -0.5072 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B08 compound treatment 9.2925 9.42 1.51 5.3787 5.43 1.67 4.067567568 4.08076912863097 1.69054306980449 2.8124 0.9988 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B09 compound treatment -1.0405 -0.916 -0.7 -0.463 -0.413 -0.38 -0.561643836 -0.54844227536903 -0.550466053251994 -0.9419 -0.9728 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B10 compound treatment -2.0854 -1.96 -1.5 -1.6706 -1.62 -1.5 -1.05625 -1.04304843936903 -1.0468973373429 -2.3345 -0.9878 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B11 compound treatment -0.1074 0.0172 0.01 0.0833 0.134 0.12 0.100671141 0.11387270163097 0.114292897274858 0.145 0.8583 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B12 compound treatment -1.6256 -1.5 -1.15 -1.637 -1.59 -1.47 -1.52173913 -1.50853756936903 -1.51410414420401 -2.3837 -0.993 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B13 compound treatment 1.375 1.5 0.97 0.4539 0.504 0.47 1.323353293 1.33655485363097 1.16216196601031 1.501 0.9472 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B14 compound treatment 2.3962 2.52 1.16 1.3207 1.37 1.1 1.275362319 1.28856387963097 1.14300540673849 1.9659 0.9998 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B15 compound treatment 1.6977 1.82 1.04 1.3935 1.44 1.13 2.023076923 2.03627848363097 1.37775107446258 2.0486 0.9929 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B16 compound treatment 1.1035 1.23 0.89 0.4471 0.497 0.46 1.06097561 1.07417717063097 1.0475184799891 1.3862 0.9551 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B17 compound treatment -5.4747 -5.35 -4.08 -5.0618 -5.01 -4.64 -3.842657343 -3.82945578236903 -3.84358665495891 -7.2554 -0.9968 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B18 compound treatment 9.4583 9.58 1.52 2.799 2.85 1.43 6.085271318 6.09847287863097 1.83779905411476 2.763 0.994 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B19 compound treatment -0.5026 -0.378 -0.29 0.0321 0.0824 0.08 0.173387097 0.18658865763097 0.187277178584741 -0.0143 -0.0407 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B20 compound treatment 1.4724 1.6 0.99 0.5335 0.584 0.54 0.689404935 0.70260649563097 0.705199146763357 1.2937 0.9698 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B21 compound treatment 0.5497 0.674 0.51 0.9618 1.01 0.94 1.044585987 1.05778754763097 1.03946450639847 1.4383 0.9646 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B22 compound treatment -1.0242 -0.9 -0.69 -0.6081 -0.558 -0.52 -0.712820513 -0.69961895236903 -0.702200579325767 -1.0999 -0.9913 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B23 mock treatment 0.1281 0.253 0.19 -0.0135 0.0368 0.03 0.602996255 0.61619781563097 0.618471614655608 0.4881 0.7524 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 B24 mock treatment 0.3432 0.468 0.36 0.4086 0.459 0.42 0.342342342 0.35554390263097 0.356855876413594 0.6575 0.9965 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C01 compound treatment 0.0501 0.175 0.13 0.0867 0.137 0.13 0.164383562 0.17758512263097 0.178240420115618 0.2531 0.988 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C02 compound treatment 0.8273 0.952 0.73 1.2 1.25 1.06 1.030674847 1.04387640763097 1.03253462615332 1.6256 0.9874 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C03 compound treatment -1.2034 -1.08 -0.82 -0.4792 -0.429 -0.4 1.45323741 1.46643897063097 1.2105670892074 -0.0056 -0.0037 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C04 compound treatment 2.5588 2.68 1.18 2.3439 2.39 1.36 2.85380117 2.86700273063097 1.54022599759429 2.3557 0.9943 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C05 compound treatment 0.5788 0.703 0.54 0.1426 0.193 0.18 0.458515284 0.47171684463097 0.473457502053017 0.6864 0.9304 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C06 compound treatment 6.5314 6.66 1.44 7.1026 7.15 1.75 2.408045977 2.42124753763097 1.46182194880844 2.6855 0.9958 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C07 compound treatment -1.2379 -1.11 -0.85 -0.2762 -0.226 -0.21 0.14379085 0.15699241063097 0.157571720036347 -0.5203 -0.5853 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C08 compound treatment -3.8824 -3.76 -2.87 -1.214 -1.16 -1.08 -0.205882353 -0.19268079236903 -0.193391793587538 -2.3893 -0.7784 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C09 compound treatment 0.5477 0.672 0.51 0.3172 0.368 0.34 0.73943662 0.75263818063097 0.755415451042536 0.9289 0.9531 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C10 compound treatment -1.0 -0.875 -0.67 -0.4604 -0.41 -0.38 0.147651007 0.16085256763097 0.161446121197879 -0.5117 -0.6517 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C11 compound treatment -4.303 -4.18 -3.19 -2.3548 -2.3 -2.13 -2.926174497 -2.91297293636903 -2.92372194399855 -4.7609 -0.987 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C12 compound treatment 1.9885 2.11 1.1 2.5691 2.62 1.4 1.984496124 1.99769768463097 1.36825994979629 2.2307 0.9946 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C13 compound treatment -0.0397 0.0849 0.06 0.1234 0.174 0.16 -0.057971014 -0.0447694533690304 -0.044934654765111 0.1043 0.5824 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C14 compound treatment 1.6694 1.79 1.04 2.5871 2.64 1.4 2.372262774 2.38546433463097 1.45473311737255 2.2476 0.9901 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C15 compound treatment -0.1796 -0.0549 -0.04 0.9828 1.03 0.96 1.360294118 1.37349567863097 1.17642266049019 1.2073 0.7959 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C16 compound treatment -1.7603 -1.64 -1.25 1.215 1.27 1.06 1.222222222 1.23542378263097 1.12091304858656 0.5399 0.2719 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C17 compound treatment 1.3804 1.51 0.97 -0.8932 -0.843 -0.78 1.868644068 1.88184562863097 1.33838468261834 0.8834 0.483 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C18 compound treatment -1.918 -1.79 -1.37 -1.7566 -1.71 -1.58 -0.6 -0.58679843936903 -0.588963753307591 -2.0423 -0.9405 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C19 compound treatment -1.8406 -1.72 -1.31 -2.296 -2.25 -2.08 -2.347826087 -2.33462452636903 -2.34323940106721 -3.3094 -0.9747 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C20 compound treatment 19.0748 19.2 1.63 11.3571 11.4 1.87 10.76363636 10.776837920631 2.00535884463857 3.179 0.9965 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C21 compound treatment 1.6982 1.82 1.04 0.6333 0.684 0.63 0.962962963 0.97616452363097 0.979766616798803 1.5344 0.9798 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C22 compound treatment 1.4941 1.62 1.0 1.5621 1.61 1.18 0.728323699 0.74152525963097 0.744261522839509 1.6873 0.9837 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C23 mock treatment 0.0733 0.198 0.15 0.127 0.177 0.16 0.122137405 0.13533896563097 0.13583837280224 0.2604 0.997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 C24 mock treatment 0.1964 0.321 0.25 -0.5 -0.45 -0.42 0.0 0.0132015606309696 0.0132502750128206 -0.0913 -0.1889 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D01 compound treatment -0.2969 -0.172 -0.13 0.75 0.8 0.74 0.454545455 0.46774701563097 0.469473024196628 0.623 0.7024 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D02 compound treatment -2.451 -2.33 -1.78 -0.6078 -0.558 -0.52 -0.238461538 -0.22525997736903 -0.226091197317948 -1.4535 -0.7804 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D03 compound treatment 1.6897 1.81 1.04 1.6513 1.7 1.2 1.328767123 1.34196868363097 1.16427772982635 1.9693 0.9982 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D04 compound treatment -1.641 -1.52 -1.16 0.1714 0.222 0.21 0.248120301 0.26132186163097 0.262286151634959 -0.3981 -0.3306 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D05 compound treatment -0.9023 -0.778 -0.59 -0.6213 -0.571 -0.53 -0.489208633 -0.47600707236903 -0.477763560933933 -0.9237 -0.9961 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D06 compound treatment -0.7639 -0.639 -0.49 0.1422 0.193 0.18 -1.275675676 -1.26247411536903 -1.26713270444439 -0.9103 -0.6647 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D07 compound treatment -1.1386 -1.01 -0.77 0.2368 0.287 0.27 0.299212598 0.31241415863097 0.313566981622481 -0.1122 -0.128 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D08 compound treatment -2.1305 -2.01 -1.53 -2.3621 -2.31 -2.14 -2.555166375 -2.54196481436903 -2.55134478451654 -3.5926 -0.9802 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D09 compound treatment 0.9339 1.06 0.81 5.3537 5.4 1.67 4.434482759 4.44768431963097 1.72425249703975 2.4239 0.958 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D10 compound treatment -3.4362 -3.31 -2.53 0.8333 0.884 0.82 0.382165605 0.39536716563097 0.396826089133749 -0.7575 -0.282 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D11 compound treatment 0.9918 1.12 0.85 5.376 5.43 1.67 1.753246753 1.76644831363097 1.30638481720431 2.2089 0.9674 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D12 compound treatment -2.1667 -2.04 -1.56 -2.327 -2.28 -2.11 -1.578947368 -1.56574580736903 -1.5715234833025 -3.0241 -0.9894 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D13 compound treatment 0.6119 0.737 0.56 0.2995 0.35 0.32 0.070175439 0.0833769996309696 0.0836846646950595 0.5598 0.8559 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D14 compound treatment 0.6197 0.744 0.57 1.1592 1.21 1.04 0.739130435 0.75233199563097 0.755108136205434 1.3648 0.9709 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D15 compound treatment -0.6506 -0.526 -0.4 1.1076 1.16 1.02 1.845493562 1.85869512263097 1.33215277737244 1.1261 0.6528 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D16 compound treatment -0.9643 -0.84 -0.64 -0.1333 -0.083 -0.08 -0.368421053 -0.35521949236903 -0.356530269062476 -0.6202 -0.8412 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D17 compound treatment 4.0307 4.16 1.32 0.993 1.04 0.97 0.218309859 0.23151141963097 0.232365707696906 1.4528 0.8802 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D18 compound treatment -2.4043 -2.28 -1.74 -1.8914 -1.84 -1.7 -2.213114754 -2.19991319336903 -2.20803097688997 -3.2634 -0.9927 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D19 compound treatment 0.0346 0.159 0.12 0.5 0.55 0.51 0.40960452 0.42280608063097 0.424366255025235 0.6094 0.9039 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D20 compound treatment 0.7374 0.862 0.66 0.1449 0.195 0.18 0.306569343 0.31977090363097 0.320950873358774 0.6695 0.888 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D21 compound treatment -0.8989 -0.774 -0.59 -3.7115 -3.66 -3.39 -2.092198582 -2.07899702136903 -2.08666861850797 -3.5032 -0.8705 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D22 compound treatment -0.7212 -0.597 -0.46 -0.1799 -0.13 -0.12 -0.455782313 -0.44258075236903 -0.444213896235387 -0.5886 -0.9093 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D23 mock treatment 0.1678 0.292 0.22 -0.0787 -0.0284 -0.03 -0.107594937 -0.0943933763690304 -0.0947416923832643 0.0589 0.2417 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 D24 mock treatment 0.2424 0.367 0.28 0.25 0.3 0.28 0.303448276 0.31664983663097 0.317818289474227 0.5058 0.998 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E01 compound treatment 0.7651 0.89 0.68 0.3688 0.419 0.39 0.797202797 0.81040435763097 0.81339478796227 1.0857 0.9622 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E02 compound treatment -8.2802 -8.16 -6.22 -9.6335 -9.58 -8.87 -9.759259259 -9.74605769836903 -9.78202111129662 -14.364 -0.9838 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E03 compound treatment 0.3947 0.519 0.4 0.75 0.8 0.74 0.472049689 0.48525124963097 0.4870418496463 0.9379 0.9656 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E04 compound treatment -0.8721 -0.747 -0.57 0.2624 0.313 0.29 0.972027972 0.98522953263097 0.988865076109888 0.4088 0.3471 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E05 compound treatment -0.9352 -0.811 -0.62 0.023 0.0733 0.07 0.195652174 0.20885373463097 0.209624414769798 -0.1969 -0.2999 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E06 compound treatment 3.47 3.59 1.28 2.6537 2.7 1.41 3.244274809 3.25747636963097 1.59678962868354 2.4722 0.9958 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E07 compound treatment -0.5347 -0.41 -0.31 0.8634 0.914 0.85 0.366120219 0.37932177963097 0.380721494902056 0.5276 0.5389 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E08 compound treatment -0.2622 -0.138 -0.1 0.1429 0.193 0.18 -0.142857143 -0.12965558236903 -0.130134017587805 -0.0325 -0.1325 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E09 compound treatment -2.6036 -2.48 -1.89 -4.6 -4.55 -4.21 -6.413265306 -6.40006374536903 -6.42368028267684 -7.2332 -0.9143 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E10 compound treatment 0.51 0.635 0.48 0.8293 0.88 0.81 0.940677966 0.95387952663097 0.957399387108006 1.3026 0.967 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E11 compound treatment -1.0154 -0.891 -0.68 0.4683 0.519 0.48 1.03030303 1.04350459063097 1.03234820452933 0.4808 0.3626 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E12 compound treatment 2.0196 2.14 1.1 1.7669 1.82 1.23 0.600917431 0.61411899163097 0.616385119696926 1.7059 0.9654 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E13 compound treatment 0.3622 0.487 0.37 0.4231 0.473 0.44 0.535519126 0.54872068663097 0.550745491864631 0.7855 0.987 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E14 compound treatment 1.7126 1.84 1.05 0.4526 0.503 0.47 0.850828729 0.86403028963097 0.86721860218253 1.3745 0.9561 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E15 compound treatment -2.7083 -2.58 -1.97 -0.6552 -0.605 -0.56 -1.203947368 -1.19074580736903 -1.19513971560224 -2.1517 -0.9069 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E16 compound treatment 1.4416 1.57 0.99 0.6 0.65 0.6 2.764150943 2.77735250363097 1.52578471915818 1.7987 0.9395 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E17 compound treatment -0.4523 -0.328 -0.25 0.9137 0.964 0.89 0.980645161 0.99384672163097 0.997514062944035 0.9469 0.6954 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E18 compound treatment -2.5787 -2.45 -1.87 -0.6854 -0.635 -0.59 -0.412017167 -0.39881560636903 -0.400287254780902 -1.6518 -0.8246 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E19 compound treatment -0.3656 -0.241 -0.18 1.5188 1.57 1.17 1.456521739 1.46972329963097 1.21173058247125 1.2662 0.7487 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E20 compound treatment 2.0658 2.19 1.11 3.2741 3.32 1.49 5.02 5.03320156063097 1.77060899765529 2.5264 0.9833 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E21 compound treatment 3.0385 3.16 1.24 4.136 4.19 1.58 1.62295082 1.63615238063097 1.26721126094791 2.3572 0.9936 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E22 compound treatment 1.0421 1.17 0.87 2.137 2.19 1.32 3.513227513 3.52642907363097 1.63069894049634 2.2064 0.9715 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E23 mock treatment 0.4 0.525 0.4 0.315 0.365 0.34 0.28340081 0.29660237063097 0.297696847378433 0.5983 0.9926 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 E24 mock treatment 0.9735 1.1 0.84 0.3742 0.425 0.39 0.919413919 0.93261547963097 0.936056874770898 1.2512 0.9505 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F01 compound treatment -1.1166 -0.992 -0.76 -1.7169 -1.67 -1.54 -1.615384615 -1.60218305436903 -1.60809518546379 -2.2564 -0.9586 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F02 compound treatment -1.4755 -1.35 -1.03 -0.5298 -0.479 -0.44 -0.28125 -0.26804843936903 -0.269037550762372 -1.0068 -0.8723 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F03 compound treatment -2.1518 -2.03 -1.55 -2.3718 -2.32 -2.15 -1.267175573 -1.25397401236903 -1.25860123566311 -2.8609 -0.9757 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F04 compound treatment 0.6217 0.746 0.57 0.7836 0.834 0.77 -2.091703057 -2.07850149636903 -2.08617126499733 -0.4298 -0.1872 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F05 compound treatment 9.0628 9.19 1.51 4.206 4.26 1.59 8.014925373 8.02812693363097 1.92431133303364 2.8972 0.9942 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F06 compound treatment 4.9157 5.04 1.37 3.9697 4.02 1.57 2.118604651 2.13180621163097 1.40034228572158 2.5035 0.9983 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F07 compound treatment -3.8349 -3.71 -2.83 -2.9177 -2.87 -2.66 -3.634920635 -3.62171907436903 -3.63508338870108 -5.2663 -0.9903 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F08 compound treatment 1.1013 1.23 0.89 0.9783 1.03 0.95 0.757660167 0.77086172763097 0.77370624379113 1.5117 0.9964 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F09 compound treatment 2.4788 2.6 1.17 1.3503 1.4 1.11 3.237762238 3.25096379863097 1.59592179892969 2.2396 0.9864 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F10 compound treatment 0.9313 1.06 0.81 0.9556 1.01 0.93 0.785984848 0.79918640863097 0.802135444200965 1.4661 0.9975 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F11 compound treatment 1.386 1.51 0.97 -0.8308 -0.78 -0.72 1.547468354 1.56066991463097 1.24286373621781 0.8624 0.4967 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F12 compound treatment -1.3827 -1.26 -0.96 -1.7464 -1.7 -1.57 -1.395480226 -1.38227866536903 -1.38737933888874 -2.262 -0.9814 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F13 compound treatment 1.0096 1.13 0.86 0.6622 0.712 0.66 0.546666667 0.55986822763097 0.561934167817092 1.2028 0.9842 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F14 compound treatment -1.7647 -1.64 -1.25 -1.3379 -1.29 -1.19 -0.316513761 -0.30331220036903 -0.304431436704936 -1.5867 -0.904 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F15 compound treatment 2.0213 2.15 1.1 2.1565 2.21 1.32 1.601503759 1.61470531963097 1.26042359429243 2.1287 0.9972 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F16 compound treatment 0.8471 0.972 0.74 1.0031 1.05 0.97 0.284946237 0.29814779763097 0.299247977077009 1.1632 0.9231 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F17 compound treatment 0.5917 0.716 0.55 1.1173 1.17 1.02 2.141891892 2.15509345263097 1.40566245176713 1.7182 0.9426 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F18 compound treatment 0.4251 0.55 0.42 0.9915 1.04 0.96 0.485611511 0.49881307163097 0.500653715409607 1.0882 0.9341 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F19 compound treatment 1.2864 1.41 0.95 1.4696 1.52 1.15 0.647887324 0.66108888463097 0.663528333819107 1.5941 0.9773 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F20 compound treatment 1.006 1.13 0.86 1.1299 1.18 1.03 1.433333333 1.44653489363097 1.20345487339204 1.7855 0.9909 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F21 compound treatment 0.9133 1.04 0.79 1.3023 1.35 1.09 2.2 2.21320156063097 1.41863490357462 1.9083 0.9741 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F22 compound treatment 0.4688 0.593 0.45 1.006 1.06 0.98 0.74829932 0.76150088063097 0.764310854823862 1.2658 0.9595 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F23 mock treatment 0.4873 0.612 0.47 0.3519 0.402 0.37 0.587030717 0.60023227763097 0.602447163066803 0.8325 0.9813 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 F24 mock treatment 0.0 0.125 0.1 0.2838 0.334 0.31 0.32300885 0.33621041063097 0.33745104291556 0.4284 0.9161 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G01 compound treatment -0.0829 0.0418 0.03 -0.2179 -0.168 -0.16 0.022058824 0.0352603846309696 0.0353904971145722 -0.0508 -0.3127 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G02 compound treatment -0.2078 -0.0832 -0.06 -0.1534 -0.103 -0.1 -0.688888889 -0.67568732836903 -0.678180646503618 -0.4833 -0.7027 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G03 compound treatment -2.1986 -2.07 -1.58 -2.31 -2.26 -2.09 -2.026315789 -2.01311422836903 -2.02054271489208 -3.2884 -0.993 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G04 compound treatment -2.6657 -2.54 -1.94 -1.4745 -1.42 -1.32 -3.245454545 -3.23225298436903 -3.24418015044591 -3.7539 -0.9378 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G05 compound treatment 1.1473 1.27 0.91 1.3535 1.4 1.11 1.450980392 1.46418195263097 1.20976588341545 1.8642 0.9932 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G06 compound treatment 1.6171 1.74 1.03 2.0872 2.14 1.31 1.226950355 1.24015191563097 1.12291777859447 1.9969 0.995 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G07 compound treatment -0.5073 -0.383 -0.29 0.0087 0.059 0.05 -0.222891566 -0.20969000536903 -0.210463771386354 -0.2586 -0.7102 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G08 compound treatment -2.1741 -2.05 -1.56 -2.8772 -2.83 -2.62 -4.813084112 -4.79988255136903 -4.81759434454133 -5.1957 -0.9113 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G09 compound treatment 0.0029 0.128 0.1 0.0987 0.149 0.14 2.315412186 2.32861374663097 1.44319051158414 0.9691 0.6669 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G10 compound treatment 1.0927 1.22 0.89 0.9622 1.01 0.94 0.765327696 0.77852925663097 0.781402066335053 1.506 0.9972 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G11 compound treatment 5.3022 5.43 1.39 2.6905 2.74 1.42 2.869230769 2.88243232963097 1.54265167013283 2.5102 0.9989 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G12 compound treatment 3.1007 3.23 1.24 2.937 2.99 1.45 2.96969697 2.98289853063097 1.55803743918811 2.4542 0.9957 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G13 compound treatment 0.6135 0.738 0.56 0.0962 0.146 0.14 -0.148148148 -0.13494658736903 -0.135444546645994 0.3253 0.5467 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G14 compound treatment 0.8605 0.985 0.75 1.3168 1.37 1.1 1.106382979 1.11958453963097 1.0692290321205 1.6862 0.9872 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G15 compound treatment -1.0178 -0.893 -0.68 1.2843 1.33 1.09 0.926724138 0.93992569863097 0.943394068824056 0.7794 0.4892 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G16 compound treatment -0.8923 -0.768 -0.59 -0.99 -0.94 -0.87 0.714285714 0.72748727463097 0.730171737012256 -0.419 -0.3278 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G17 compound treatment 0.4778 0.602 0.46 0.4979 0.548 0.51 -0.960674157 -0.94747259636903 -0.950968814970989 0.0095 0.0081 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G18 compound treatment 2.3722 2.5 1.16 2.8874 2.94 1.44 2.765957447 2.77915900763097 1.52608172368595 2.3832 0.9935 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G19 compound treatment -0.0077 0.117 0.09 0.1566 0.207 0.19 0.090909091 0.10411065163097 0.104494824849582 0.2225 0.9436 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G20 compound treatment 2.9103 3.03 1.22 1.9977 2.05 1.29 4.479768786 4.49297034663097 1.72814119738693 2.4476 0.9876 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G21 compound treatment 0.0889 0.214 0.16 -1.6862 -1.64 -1.51 -1.669144981 -1.65594342036903 -1.66205392975186 -1.7401 -0.7718 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G22 compound treatment 1.9755 2.1 1.1 1.8288 1.88 1.25 1.086538462 1.09974002263097 1.05984767907013 1.9665 0.9974 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G23 mock treatment 0.5772 0.702 0.54 -0.1083 -0.058 -0.05 -0.433070866 -0.41986930536903 -0.421418642923961 0.0349 0.0511 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 G24 mock treatment 0.1387 0.263 0.2 0.3534 0.404 0.37 -0.112 -0.0987984393690304 -0.0991630102736563 0.2746 0.63 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H01 compound treatment 3.8339 3.96 1.3 2.3333 2.38 1.36 3.187327824 3.20052938463097 1.58912089922977 2.4532 0.9962 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H02 compound treatment -5.9239 -5.8 -4.43 -4.6288 -4.58 -4.24 -5.15942029 -5.14621872936903 -5.16520851938546 -7.9848 -0.9963 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H03 compound treatment -2.012 -1.89 -1.44 -0.8634 -0.813 -0.75 -0.405405405 -0.39220384436903 -0.393651095067043 -1.4935 -0.8931 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H04 compound treatment -0.2941 -0.169 -0.13 0.7943 0.845 0.78 0.737931034 0.75113259463097 0.753904309359132 0.8122 0.7424 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H05 compound treatment 1.0755 1.2 0.88 0.4596 0.51 0.47 0.578231293 0.59143285363097 0.593615268776904 1.1256 0.9665 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H06 compound treatment 1.7912 1.92 1.06 1.3833 1.43 1.12 1.056603774 1.06980533463097 1.04538168428385 1.8654 0.9995 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H07 compound treatment -2.2165 -2.09 -1.6 -2.5501 -2.5 -2.31 -3.375722543 -3.36252098236903 -3.37492884350727 -4.2065 -0.9576 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H08 compound treatment -1.3185 -1.19 -0.91 0.226 0.276 0.26 1.278195489 1.29139704963097 1.14415678643337 0.2823 0.1902 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H09 compound treatment 4.4552 4.58 1.35 3.145 3.2 1.48 2.64028777 2.65348933063097 1.50479901450148 2.4986 0.9988 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H10 compound treatment 0.6107 0.735 0.56 0.2109 0.261 0.24 -0.109589041 -0.0963874803690304 -0.0967431547211473 0.4078 0.6591 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H11 compound treatment 0.5338 0.658 0.5 2.1429 2.19 1.32 0.422764228 0.43596578863097 0.437574522968902 1.3045 0.8826 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H12 compound treatment 0.4192 0.544 0.41 0.561 0.611 0.57 0.374045802 0.38724736263097 0.388676323677419 0.7908 0.9857 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H13 compound treatment -0.9029 -0.778 -0.59 -0.2394 -0.189 -0.18 -0.522292994 -0.50909143336903 -0.510970004787627 -0.739 -0.9205 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H14 compound treatment -1.5961 -1.47 -1.12 -0.8988 -0.849 -0.79 -0.348837209 -0.33563564836903 -0.336874159753745 -1.2964 -0.9186 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H15 compound treatment -0.1864 -0.0618 -0.05 -0.0878 -0.0375 -0.03 -0.43537415 -0.42217258936903 -0.423730426150638 -0.2919 -0.6825 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H16 compound treatment -2.8707 -2.75 -2.1 -2.7243 -2.67 -2.48 -2.058536585 -2.04533502436903 -2.05288240715017 -3.8246 -0.9963 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H17 compound treatment -3.2489 -3.12 -2.38 -3.3094 -3.26 -3.02 -3.680628272 -3.66742671136903 -3.68095968903904 -5.244 -0.9851 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H18 compound treatment -1.3088 -1.18 -0.9 -3.0365 -2.99 -2.77 -3.323770492 -3.31056893136903 -3.32278508698691 -4.0366 -0.914 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H19 compound treatment 2.2113 2.34 1.13 1.2129 1.26 1.06 0.930722892 0.94392445263097 0.94740757841506 1.815 0.9973 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H20 compound treatment -0.5035 -0.379 -0.29 -0.2159 -0.166 -0.15 -0.609195402 -0.59599384136903 -0.598193086775 -0.6008 -0.8811 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H21 compound treatment 3.5872 3.71 1.29 5.9739 6.02 1.7 4.844827586 4.85802914663097 1.75757943965826 2.7383 0.9912 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H22 compound treatment -0.1875 -0.0629 -0.05 0.6103 0.661 0.61 1.282352941 1.29555450163097 1.14584161572869 0.987 0.7594 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H23 mock treatment 0.0459 0.171 0.13 0.1419 0.192 0.18 -0.016806723 -0.0036051623690304 -0.00361846558833826 0.1758 0.7972 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 H24 mock treatment 0.1622 0.287 0.22 0.5431 0.593 0.55 -0.03649635 -0.0232947893690304 -0.0233807482413322 0.4301 0.7266 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I01 compound treatment 4.769 4.89 1.36 -0.5016 -0.451 -0.42 4.625641026 4.63884258663097 1.74029887858716 1.5503 0.6892 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I02 compound treatment 0.5911 0.716 0.55 0.8859 0.936 0.87 0.688372093 0.70157365363097 0.704162493527626 1.2224 0.9832 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I03 compound treatment 0.2586 0.383 0.29 0.267 0.317 0.29 -0.058394161 -0.0451926003690304 -0.0453593631975139 0.3123 0.7489 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I04 compound treatment -1.3717 -1.25 -0.95 1.1677 1.22 1.04 0.870503597 0.88370515763097 0.886966071374118 0.5655 0.339 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I05 compound treatment -1.7225 -1.6 -1.22 -0.3168 -0.266 -0.25 -0.366412214 -0.35321065336903 -0.354514017351747 -1.0511 -0.8126 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I06 compound treatment -0.2914 -0.167 -0.13 0.2694 0.32 0.3 0.811594203 0.82479576363097 0.827839298929694 0.5754 0.6477 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I07 compound treatment 2.7615 2.89 1.21 4.988 5.04 1.64 5.460992908 5.47419446863097 1.80071068184714 2.6849 0.9871 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I08 compound treatment 2.3465 2.47 1.15 3.8402 3.89 1.55 3.604166667 3.61736822763097 1.64137590706919 2.5107 0.9895 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I09 compound treatment -1.5449 -1.42 -1.08 -0.1702 -0.12 -0.11 0.866242038 0.87944359863097 0.882688787020259 -0.1802 -0.1285 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I10 compound treatment 5.7229 5.85 1.41 6.1 6.15 1.71 5.885375494 5.89857705463097 1.82654543891602 2.8529 0.9943 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I11 compound treatment -2.0237 -1.9 -1.45 -2.1512 -2.1 -1.95 -1.824949698 -1.81174813736903 -1.81843357351168 -3.0097 -0.9927 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I12 compound treatment 0.1415 0.266 0.2 1.3307 1.38 1.1 0.40569395 0.41889551063097 0.420441254837353 0.9977 0.832 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I13 compound treatment 0.8856 1.01 0.77 -0.6448 -0.594 -0.55 0.79375 0.80695156063097 0.809929249978365 0.5949 0.4773 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I14 compound treatment -0.6845 -0.56 -0.43 -1.0441 -0.994 -0.92 0.083135392 0.0963369526309696 0.0966924405333481 -0.7221 -0.7086 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I15 compound treatment 1.2925 1.42 0.95 -0.5733 -0.523 -0.48 2.423076923 2.43627848363097 1.46476022599353 1.1139 0.615 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I16 compound treatment -2.4136 -2.29 -1.75 -1.0552 -1.0 -0.93 0.410852713 0.42405427363097 0.425619053916321 -1.3 -0.6422 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I17 compound treatment 1.6578 1.78 1.04 2.0186 2.07 1.29 1.939597315 1.95279887563097 1.3569331399299 2.1285 0.9937 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I18 compound treatment 0.0639 0.189 0.14 0.0581 0.108 0.1 0.623481781 0.63668334163097 0.639032733213478 0.51 0.7695 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I19 compound treatment -0.739 -0.614 -0.47 0.3901 0.44 0.41 0.21192053 0.22512209063097 0.225952801771315 0.0952 0.144 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I20 compound treatment 0.6705 0.795 0.61 1.1339 1.18 1.03 1.399103139 1.41230469963097 1.19097273193431 1.6329 0.9675 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I21 compound treatment 0.9577 1.08 0.83 2.1788 2.23 1.33 2.231884058 2.24508561863097 1.42557532744477 2.0658 0.9766 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I22 compound treatment 2.178 2.3 1.13 2.3768 2.43 1.36 1.937313433 1.95051499363097 1.35634865986558 2.2226 0.9964 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I23 mock treatment 0.3042 0.429 0.33 0.4204 0.471 0.44 0.092896175 0.10609773563097 0.106489241283334 0.5021 0.9041 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 I24 mock treatment 0.0164 0.141 0.11 -0.367 -0.317 -0.29 -0.144230769 -0.13102920836903 -0.131512712332581 -0.1831 -0.5402 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J01 compound treatment -0.126 -0.00135 0.0 -2.8462 -2.8 -2.59 -2.638888889 -2.62568732836903 -2.63537623854496 -3.0168 -0.8166 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J02 compound treatment 4.6796 4.8 1.36 2.8382 2.89 1.44 1.4375 1.45070156063097 1.2049524683103 2.3094 0.9974 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J03 compound treatment 0.6404 0.765 0.58 0.3072 0.358 0.33 0.86259542 0.87579698063097 0.879028712827716 1.0357 0.9365 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J04 compound treatment -1.2429 -1.12 -0.85 -0.5632 -0.513 -0.47 -2.658291457 -2.64508989636903 -2.65485040293669 -2.2996 -0.8129 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J05 compound treatment 1.0222 1.15 0.87 1.375 1.43 1.12 2.050632911 2.06383447163097 1.38439793834522 1.9456 0.9827 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J06 compound treatment 1.1115 1.24 0.9 2.315 2.37 1.35 3.09202454 3.10522610063097 1.5758677592515 2.2078 0.9762 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J07 compound treatment -0.8705 -0.746 -0.57 0.2268 0.277 0.26 0.435 0.44820156063097 0.449855445545119 0.0793 0.103 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J08 compound treatment 2.139 2.26 1.12 0.6545 0.705 0.65 1.48427673 1.49747829063097 1.22145119786893 1.7307 0.9705 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J09 compound treatment -6.0291 -5.9 -4.51 -3.1611 -3.11 -2.88 -3.326797386 -3.31359582536903 -3.32582315036864 -6.1846 -0.9821 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J10 compound treatment -1.7389 -1.61 -1.23 -1.4751 -1.42 -1.32 -1.566473988 -1.55327242736903 -1.55900407594155 -2.373 -0.9949 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J11 compound treatment -1.0084 -0.884 -0.67 0.5085 0.559 0.52 0.711111111 0.72431267163097 0.726985419577343 0.3291 0.2942 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J12 compound treatment 0.9622 1.09 0.83 0.4901 0.54 0.5 0.958333333 0.97153489363097 0.975119903245582 1.3307 0.9682 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J13 compound treatment -0.7664 -0.642 -0.49 -11.199 -11.1 -10.32 -10.67525773 -10.662056169369 -10.7013996598904 -12.4214 -0.8349 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J14 compound treatment 0.5211 0.646 0.49 1.6154 1.67 1.19 0.387283237 0.40048479763097 0.401962605437385 1.2056 0.8915 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J15 compound treatment 0.6995 0.824 0.63 0.6368 0.687 0.64 -0.122580645 -0.10937908436903 -0.10978269835312 0.6671 0.7401 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J16 compound treatment 1.4931 1.62 1.0 1.4256 1.48 1.14 1.547169811 1.56037137163097 1.24276484352725 1.9508 0.9961 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J17 compound treatment 0.1957 0.32 0.24 -0.8663 -0.816 -0.76 0.773255814 0.78645737463097 0.789359439464686 0.1607 0.1435 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J18 compound treatment 1.549 1.67 1.01 2.936 2.99 1.45 2.311557789 2.32475934963097 1.44239514370536 2.2551 0.9879 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J19 compound treatment -0.1724 -0.0478 -0.04 0.2989 0.349 0.32 0.558375635 0.57157719563097 0.573686342461684 0.4968 0.7533 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J20 compound treatment 1.7857 1.91 1.06 1.993 2.04 1.29 1.460431655 1.47363321563097 1.21311201072462 2.0571 0.9969 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J21 compound treatment 3.1454 3.27 1.25 2.2908 2.34 1.35 3.095890411 3.10909197163097 1.57641591817586 2.408 0.9951 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J22 compound treatment -4.9447 -4.82 -3.68 -4.4519 -4.4 -4.08 -6.179916318 -6.16671475736903 -6.18947022589689 -8.0502 -0.973 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J23 mock treatment 0.0 0.125 0.1 -0.1029 -0.0526 -0.05 -0.021097046 -0.0078954853690304 -0.00792462008271445 0.0222 0.2072 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 J24 mock treatment -0.1652 -0.0405 -0.03 0.0991 0.149 0.14 0.213114754 0.22631631463097 0.227151432514243 0.1932 0.7214 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K01 compound treatment -0.1086 0.0161 0.01 -0.2418 -0.192 -0.18 -0.310606061 -0.29740450036903 -0.298501937013089 -0.2676 -0.7703 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K02 compound treatment -1.4122 -1.29 -0.98 -0.7412 -0.691 -0.64 -1.306666667 -1.29346510636903 -1.29823805366397 -1.6862 -0.9639 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K03 compound treatment 1.4744 1.6 1.0 1.4398 1.49 1.14 3.316176471 3.32937803163097 1.60621768153553 2.1607 0.9789 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K04 compound treatment -1.9646 -1.84 -1.4 0.6203 0.671 0.62 1.02 1.03320156063097 1.0271573300022 0.1409 0.0763 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K05 compound treatment 0.5063 0.631 0.48 0.5133 0.564 0.52 0.502164502 0.51536606263097 0.51726778772771 0.8779 0.9994 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K06 compound treatment -0.4851 -0.361 -0.28 -0.6211 -0.571 -0.53 -0.241830065 -0.22862850436903 -0.229472154341574 -0.5965 -0.9342 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K07 compound treatment 1.9156 2.04 1.09 -0.3694 -0.319 -0.3 1.512 1.52520156063097 1.23096566739206 1.1673 0.6998 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K08 compound treatment -2.2879 -2.16 -1.65 0.5038 0.554 0.51 -1.22754491 -1.21434334936903 -1.21882433364604 -1.3605 -0.6432 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K09 compound treatment 0.4605 0.585 0.45 0.5192 0.569 0.53 -0.28440367 -0.27120210936903 -0.272202857953528 0.4051 0.5455 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K10 compound treatment 3.9876 4.11 1.31 7.524 7.57 1.77 0.658097686 0.67129924663097 0.673776372536823 2.1681 0.9414 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K11 compound treatment -1.9296 -1.8 -1.38 -1.3333 -1.28 -1.19 -1.324561404 -1.31135984336903 -1.31619882308815 -2.241 -0.9981 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K12 compound treatment 0.8716 0.996 0.76 1.8257 1.88 1.25 0.722222222 0.73542378263097 0.738137531101385 1.586 0.9684 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K13 compound treatment 0.1761 0.301 0.23 0.1224 0.173 0.16 -0.03030303 -0.0171014693690304 -0.0171645745982032 0.2149 0.7669 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K14 compound treatment 1.3628 1.49 0.97 1.6687 1.72 1.21 1.5 1.51320156063097 1.22687086179706 1.9646 0.9946 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K15 compound treatment -1.1849 -1.06 -0.81 0.7539 0.804 0.74 0.913043478 0.92624503863097 0.929662926542919 0.4996 0.3469 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K16 compound treatment 3.2991 3.42 1.26 4.0903 4.14 1.58 3.483870968 3.49707252863097 1.62717143995803 2.577 0.9941 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K17 compound treatment 5.6348 5.76 1.4 3.1818 3.23 1.48 2.312195122 2.32539668263097 1.4425267735692 2.4996 0.9998 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K18 compound treatment 0.0208 0.145 0.11 0.2704 0.321 0.3 0.583333333 0.59653489363097 0.598736135545324 0.5812 0.8579 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K19 compound treatment -0.7267 -0.602 -0.46 0.5269 0.577 0.53 0.461538462 0.47474002263097 0.476491835722533 0.3184 0.3743 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K20 compound treatment 4.2292 4.35 1.33 2.8261 2.88 1.44 5.939393939 5.95259549963097 1.82964063332598 2.6536 0.9903 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K21 compound treatment -1.4316 -1.31 -1.0 -2.7199 -2.67 -2.47 -2.453804348 -2.44060278736903 -2.44960872685255 -3.4173 -0.944 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K22 compound treatment -0.666 -0.541 -0.41 -1.9172 -1.87 -1.73 3.352657005 3.36585856563097 1.61089642085359 -0.3065 -0.1278 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K23 mock treatment -0.2647 -0.14 -0.11 0.1973 0.248 0.23 -0.066666667 -0.0534651063690304 -0.0536623951351218 0.0397 0.1534 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 K24 mock treatment 0.4767 0.601 0.46 0.7 0.75 0.69 0.325 0.33820156063097 0.339449540353044 0.8621 0.9587 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L01 compound treatment 0.7199 0.845 0.64 1.8591 1.91 1.26 2.016260163 2.02946172363097 1.37608997115104 1.8922 0.9596 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L02 compound treatment 2.784 2.91 1.21 2.2 2.25 1.33 2.079136691 2.09233825163097 1.39116100067829 2.2694 0.9983 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L03 compound treatment 4.8969 5.02 1.37 2.2759 2.33 1.35 3.302469136 3.31567069663097 1.60444168133318 2.4938 0.9967 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L04 compound treatment -3.3655 -3.24 -2.47 -2.3798 -2.33 -2.16 -2.411111111 -2.39790955036903 -2.40675794979287 -4.0628 -0.9983 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L05 compound treatment 0.799 0.924 0.7 -0.047 0.00334 0.0 0.015625 0.0288265606309696 0.0289329320003313 0.4254 0.6031 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L06 compound treatment 2.7079 2.83 1.2 3.0204 3.07 1.46 1.094594595 1.10779615563097 1.06367585453388 2.1511 0.9913 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L07 compound treatment -0.2617 -0.137 -0.1 -0.6176 -0.567 -0.53 -0.491935484 -0.47873392336903 -0.480500474142832 -0.6411 -0.891 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L08 compound treatment 2.0333 2.16 1.11 0.625 0.675 0.63 1.561797753 1.57499931363097 1.24758577192694 1.7202 0.9659 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L09 compound treatment -0.141 -0.0164 -0.01 1.8616 1.91 1.26 1.142201835 1.15540339563097 1.08575754200191 1.3456 0.8099 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L10 compound treatment -0.1834 -0.0588 -0.04 1.554 1.6 1.18 0.793333333 0.80653489363097 0.809511045457468 1.1203 0.7844 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L11 compound treatment -4.5758 -4.45 -3.4 -2.1968 -2.15 -1.99 -2.991452991 -2.97825143036903 -2.9892413187226 -4.8344 -0.9782 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L12 compound treatment 0.3226 0.447 0.34 0.3524 0.403 0.37 -0.293103448 -0.27990188736903 -0.280934738544983 0.2501 0.4325 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L13 compound treatment 0.0415 0.166 0.13 0.8692 0.92 0.85 0.5 0.51320156063097 0.515095298613164 0.8622 0.8594 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L14 compound treatment 0.1484 0.273 0.21 0.8186 0.869 0.8 0.940789474 0.95399103463097 0.957511306577789 1.1377 0.8973 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L15 compound treatment -1.6493 -1.52 -1.16 0.11 0.16 0.15 0.242236025 0.25543758563097 0.256380162378777 -0.438 -0.3648 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L16 compound treatment 1.7273 1.85 1.05 -0.1955 -0.145 -0.13 0.324675325 0.33787688563097 0.339123667286969 0.7248 0.6516 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L17 compound treatment 0.7754 0.9 0.69 -0.3478 -0.298 -0.28 -0.147239264 -0.13403770336903 -0.134532308821134 0.1598 0.2125 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L18 compound treatment 4.268 4.39 1.33 0.3673 0.418 0.39 0.492307692 0.50550925263097 0.507374605633562 1.2861 0.87 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L19 compound treatment 0.8 0.925 0.71 0.3308 0.381 0.35 0.128 0.14120156063097 0.141722601054508 0.693 0.8645 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L20 compound treatment -0.3042 -0.18 -0.14 -0.1175 -0.0672 -0.06 0.127090301 0.14029186163097 0.14080954522226 -0.0337 -0.1636 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L21 compound treatment -2.2213 -2.1 -1.6 -4.4792 -4.43 -4.1 -2.835475578 -2.82227401736903 -2.83268834170639 -4.9269 -0.9412 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L22 compound treatment -1.6085 -1.48 -1.13 1.1206 1.17 1.03 0.551724138 0.56492569863097 0.567010301123798 0.2654 0.1629 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L23 mock treatment 0.1238 0.248 0.19 0.4148 0.465 0.43 -0.112068966 -0.0988674053690304 -0.0992322307614515 0.3008 0.6255 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 L24 mock treatment -0.0069 0.118 0.09 -0.0367 0.0136 0.01 0.072916667 0.0861182276309696 0.0864360079557673 0.1091 0.8703 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M01 compound treatment 2.488 2.61 1.17 1.1961 1.25 1.06 1.866666667 1.87986822763097 1.3378559264107 2.0589 0.9953 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M02 compound treatment 0.9561 1.08 0.82 0.7987 0.849 0.79 0.704545455 0.71774701563097 0.7203955359968 1.346 0.9985 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M03 compound treatment 2.7747 2.9 1.21 1.6809 1.73 1.21 1.847457627 1.86065918763097 1.33268502887525 2.1662 0.9989 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M04 compound treatment 2.967 3.09 1.23 4.01 4.06 1.57 0.835082459 0.84828401963097 0.851414227702996 2.1066 0.9722 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M05 compound treatment 0.22 0.345 0.26 0.9281 0.978 0.91 1.833333333 1.84653489363097 1.32884261964613 1.4421 0.8849 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M06 compound treatment -0.4962 -0.372 -0.28 -0.2107 -0.16 -0.15 0.160305344 0.17350690463097 0.174147153298703 -0.1489 -0.4087 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M07 compound treatment -4.4337 -4.31 -3.29 -2.625 -2.57 -2.38 -3.35 -3.33679843936903 -3.34911138310948 -5.2085 -0.9894 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M08 compound treatment 0.007 0.132 0.1 -0.5703 -0.52 -0.48 -1.16080402 -1.14760245936903 -1.15183716661173 -0.885 -0.7066 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M09 compound treatment -1.9583 -1.83 -1.4 -2.5894 -2.54 -2.35 -2.635135135 -2.62193357436903 -2.63160863301552 -3.6847 -0.9706 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M10 compound treatment 1.536 1.66 1.01 1.4781 1.53 1.15 1.275974026 1.28917558663097 1.14325422172404 1.9087 0.9982 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M11 compound treatment 1.8733 2.0 1.08 1.6273 1.68 1.2 2.829059829 2.84226138963097 1.53630036456058 2.2008 0.9885 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M12 compound treatment 2.8261 2.95 1.21 1.6309 1.68 1.2 2.547945205 2.56114676563097 1.48831030150066 2.2515 0.9948 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M13 compound treatment 1.9944 2.12 1.1 -0.6389 -0.589 -0.55 0.97260274 0.98580430063097 0.989441965030937 0.8917 0.5655 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M14 compound treatment 2.0195 2.14 1.1 -0.0571 -0.00683 -0.01 1.034246575 1.04744813563097 1.03432222149047 1.231 0.8136 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M15 compound treatment -2.3984 -2.27 -1.74 -0.7476 -0.697 -0.65 -0.258064516 -0.24486295536903 -0.245766511232042 -1.5164 -0.812 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M16 compound treatment 0.6215 0.746 0.57 0.6218 0.672 0.62 -0.389671362 -0.37646980136903 -0.377858992705715 0.4699 0.5084 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M17 compound treatment -1.7519 -1.63 -1.24 -0.3122 -0.262 -0.24 -1.290540541 -1.27733898036903 -1.28205242149787 -1.5971 -0.8867 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M18 compound treatment -1.5522 -1.43 -1.09 -0.1155 -0.0652 -0.06 -0.022222222 -0.0090206613690304 -0.00905394803526353 -0.669 -0.6132 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M19 compound treatment -1.6514 -1.53 -1.17 3.0 3.05 1.46 2.031496063 2.04469762363097 1.379793385682 0.9665 0.4163 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M20 compound treatment 0.2357 0.36 0.27 -0.2183 -0.168 -0.16 0.162601626 0.17580318663097 0.176451908687669 0.1709 0.4722 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M21 compound treatment -3.759 -3.63 -2.77 -5.4709 -5.42 -5.02 -8.453333333 -8.44013177236903 -8.47127625698908 -9.39 -0.9179 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M22 compound treatment -0.4964 -0.372 -0.28 0.3308 0.381 0.35 0.470588235 0.48378979563097 0.485575002812058 0.3203 0.4824 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M23 mock treatment 0.2037 0.328 0.25 0.0091 0.0594 0.06 0.084745763 0.0979473236309696 0.0983087538783488 0.2332 0.8488 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 M24 mock treatment 0.1596 0.284 0.22 0.0833 0.134 0.12 -0.008474576 0.0047269846309696 0.0047444274273748 0.1994 0.7984 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N01 compound treatment 0.1209 0.246 0.19 -1.3687 -1.32 -1.22 -0.917721519 -0.90451995836903 -0.907857679709375 -1.1208 -0.7312 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N02 compound treatment -2.6754 -2.55 -1.95 -1.4718 -1.42 -1.32 -1.213872832 -1.20067127136903 -1.20510180503289 -2.5795 -0.9768 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N03 compound treatment 6.8677 6.99 1.45 4.2434 4.29 1.59 3.775623269 3.78882482963097 1.66053592331207 2.7133 0.9985 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N04 compound treatment -2.2034 -2.08 -1.59 -1.4805 -1.43 -1.32 -0.331521739 -0.31832017836903 -0.319494794852143 -1.8649 -0.8919 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N05 compound treatment -3.3153 -3.19 -2.43 -3.5076 -3.46 -3.2 -2.992063492 -2.97886193136903 -2.98985407250011 -4.9802 -0.9937 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N06 compound treatment 2.2308 2.36 1.14 2.3537 2.4 1.36 2.846715328 2.85991688863097 1.53910627409767 2.3303 0.9926 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N07 compound treatment -0.1042 0.0204 0.02 0.5924 0.643 0.6 0.663157895 0.67635945563097 0.678855253946878 0.7445 0.8246 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N08 compound treatment 2.275 2.4 1.14 1.121 1.17 1.03 1.698275862 1.71147742263097 1.29027502022037 1.9973 0.9956 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N09 compound treatment -2.6508 -2.53 -1.93 -2.3244 -2.27 -2.11 -1.415929204 -1.40272764336903 -1.40790377458277 -3.1416 -0.9869 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N10 compound treatment -2.5216 -2.4 -1.83 -1.7512 -1.7 -1.57 -2.458100559 -2.44489899836903 -2.45392079107392 -3.3821 -0.9826 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N11 compound treatment 0.4233 0.548 0.42 2.4922 2.54 1.38 1.701030928 1.71423248863097 1.29109651628688 1.7857 0.9213 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N12 compound treatment -2.0633 -1.94 -1.48 -2.9674 -2.92 -2.7 -2.021352313 -2.00815075236903 -2.01556092343137 -3.5773 -0.9719 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N13 compound treatment -2.5436 -2.42 -1.85 -1.4783 -1.43 -1.32 -1.56 -1.54679843936903 -1.55250619862025 -2.7255 -0.9909 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N14 compound treatment 0.6183 0.743 0.57 0.7581 0.808 0.75 0.59375 0.60695156063097 0.609191240538228 1.1112 0.9928 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N15 compound treatment 0.1994 0.324 0.25 0.8898 0.94 0.87 0.422641509 0.43584306963097 0.43745135113 0.8979 0.8933 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N16 compound treatment -0.4115 -0.287 -0.22 -0.6907 -0.64 -0.59 -1.097902098 -1.08470053736903 -1.08870313355053 -1.0973 -0.8716 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N17 compound treatment -0.2429 -0.118 -0.09 0.146 0.196 0.18 -1.322368421 -1.30916686036903 -1.31399774787737 -0.7058 -0.5308 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N18 compound treatment -2.6808 -2.56 -1.95 -0.7587 -0.708 -0.66 -1.741463415 -1.72826185436903 -1.7346392221868 -2.5064 -0.9312 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N19 compound treatment -5.1053 -4.98 -3.8 -0.7733 -0.723 -0.67 -5.041884817 -5.02868325636903 -5.04723933494233 -5.4949 -0.8648 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N20 compound treatment 2.5 2.62 1.17 3.6335 3.68 1.53 2.6 2.61320156063097 1.49769763473672 2.4279 0.9935 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N21 compound treatment 1.0754 1.2 0.88 1.1155 1.17 1.02 1.410138249 1.42333980963097 1.19503196338883 1.7908 0.9925 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N22 compound treatment -0.9072 -0.783 -0.6 -0.4087 -0.358 -0.33 -0.408906883 -0.39570532236903 -0.397165493686135 -0.7657 -0.9689 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N23 mock treatment 0.4397 0.564 0.43 0.3742 0.425 0.39 0.324137931 0.33733949163097 0.338584290277743 0.6711 0.9953 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 N24 mock treatment 0.3874 0.512 0.39 -0.0532 -0.00288 0.0 0.040322581 0.0535241416309696 0.0537216482399641 0.2551 0.6467 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O01 compound treatment 0.2222 0.347 0.26 0.3515 0.402 0.37 -0.044444444 -0.0312428833690304 -0.0313581710833477 0.3495 0.7637 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O02 compound treatment -1.3571 -1.23 -0.94 -1.3819 -1.33 -1.23 -1.156716418 -1.14351485736903 -1.14773448116741 -1.9175 -0.9939 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O03 compound treatment -0.2207 -0.0961 -0.07 0.7536 0.804 0.74 0.885714286 0.89891584663097 0.902232888534483 0.9084 0.7751 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O04 compound treatment -1.955 -1.83 -1.4 -0.0065 0.0438 0.04 0.525 0.53820156063097 0.540187549793181 -0.4711 -0.3145 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O05 compound treatment 2.0225 2.15 1.1 1.4494 1.5 1.14 1.395833333 1.40903489363097 1.1897634060135 1.9852 0.9995 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O06 compound treatment -0.3474 -0.223 -0.17 -0.8702 -0.82 -0.76 -1.025641026 -1.01243946536903 -1.01617541478408 -1.1232 -0.8776 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O07 compound treatment 1.3669 1.49 0.97 0.5633 0.614 0.57 1.104166667 1.11736822763097 1.06818935374809 1.5041 0.9704 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O08 compound treatment -2.4796 -2.35 -1.8 -0.266 -0.216 -0.2 0.762195122 0.77539668263097 0.778257932989133 -0.7035 -0.3574 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O09 compound treatment -1.6253 -1.5 -1.15 -2.4386 -2.39 -2.21 -2.319915254 -2.30671369336903 -2.31522557577603 -3.2746 -0.963 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O10 compound treatment -0.1281 -0.00343 0.0 0.4457 0.496 0.46 0.8 0.81320156063097 0.81620231277337 0.7349 0.7847 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O11 compound treatment -3.5909 -3.47 -2.65 -1.284 -1.23 -1.14 -2.14516129 -2.13195972936903 -2.13982676140036 -3.4221 -0.9535 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O12 compound treatment 9.1241 9.25 1.51 12.1087 12.2 1.88 3.179389313 3.19259087363097 1.58803727688484 2.8754 0.9953 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O13 compound treatment 0.2186 0.343 0.26 0.089 0.139 0.13 0.22826087 0.24146243063097 0.24235343839719 0.3656 0.9636 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O14 compound treatment 0.1536 0.278 0.21 0.7333 0.784 0.73 0.981395349 0.99459690963097 0.998267019173165 1.1179 0.8927 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O15 compound treatment -1.9483 -1.82 -1.39 -1.8315 -1.78 -1.65 -1.09947644 -1.08627487936903 -1.09028328494682 -2.3852 -0.9865 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O16 compound treatment 0.0295 0.154 0.12 -0.3514 -0.301 -0.28 0.561151079 0.57435263963097 0.576472027981047 0.2398 0.3684 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O17 compound treatment -0.465 -0.34 -0.26 1.5695 1.62 1.18 1.714285714 1.72748727463097 1.29502770547252 1.2792 0.7222 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O18 compound treatment -1.6674 -1.54 -1.18 -1.7279 -1.68 -1.55 -1.859728507 -1.84652694636903 -1.85334071795847 -2.6466 -0.984 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O19 compound treatment 0.1737 0.298 0.23 0.8228 0.873 0.81 0.036809816 0.0500113766309696 0.0501959209713092 0.6272 0.7454 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O20 compound treatment 1.1955 1.32 0.92 3.6755 3.73 1.54 2.669039146 2.68224070663097 1.50978217812201 2.291 0.9777 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O21 compound treatment 2.7245 2.85 1.2 2.5115 2.56 1.39 2.446555819 2.45975737963097 1.46930420288241 2.3431 0.9966 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O22 compound treatment 1.9418 2.07 1.09 1.7953 1.85 1.24 2.097186701 2.11038826163097 1.39538593546695 2.1521 0.995 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O23 mock treatment -1.2691 -1.14 -0.87 -0.5328 -0.482 -0.45 -0.671428571 -0.65822701036903 -0.660655899106059 -1.1436 -0.9669 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 O24 mock treatment 0.5311 0.656 0.5 0.4974 0.548 0.51 0.033112583 0.0463141436309696 0.0464850450070272 0.6085 0.8523 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P01 compound treatment 1.1633 1.29 0.91 1.1152 1.17 1.02 0.847826087 0.86102764763097 0.864204880291824 1.6158 0.9975 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P02 compound treatment 0.6029 0.728 0.56 0.5102 0.561 0.52 0.81294964 0.82615120063097 0.829199737556201 1.099 0.977 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P03 compound treatment 0.9926 1.12 0.85 -0.2121 -0.162 -0.15 -0.525114155 -0.51191259436903 -0.513801576004878 0.1091 0.1084 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P04 compound treatment -1.8345 -1.71 -1.3 -0.2414 -0.191 -0.18 -0.763358779 -0.75015721836903 -0.752925333912748 -1.2902 -0.8506 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P05 compound treatment -0.1156 0.00909 0.01 0.494 0.544 0.5 0.52173913 0.53494069063097 0.536914647028966 0.605 0.8215 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P06 compound treatment 1.5111 1.64 1.0 2.3701 2.42 1.36 1.239263804 1.25246536463097 1.12810231481479 2.0177 0.992 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P07 compound treatment 2.4675 2.59 1.17 4.4286 4.48 1.6 2.688 2.70120156063097 1.51303070912735 2.4751 0.9916 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P08 compound treatment -1.3511 -1.23 -0.94 -1.431 -1.38 -1.28 -1.980645161 -1.96744360036903 -1.97470356011908 -2.4185 -0.9553 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P09 compound treatment -0.1405 -0.0159 -0.01 -0.3694 -0.319 -0.3 -2.097560976 -2.08435941536903 -2.09205079999494 -1.3854 -0.6557 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P10 compound treatment -3.25 -3.13 -2.38 -2.8864 -2.84 -2.63 -1.981707317 -1.96850575636903 -1.97576963552485 -4.0338 -0.9934 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P11 compound treatment -2.7615 -2.64 -2.01 -1.432 -1.38 -1.28 -0.700934579 -0.68773301836903 -0.690270785668283 -2.2989 -0.9261 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P12 compound treatment 0.456 0.581 0.44 0.6423 0.693 0.64 0.39047619 0.40367775063097 0.405167340584665 0.86 0.9789 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P13 compound treatment -2.6821 -2.56 -1.95 0.2086 0.259 0.24 0.759398496 0.77260005663097 0.775450987307191 -0.5406 -0.2558 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P14 compound treatment 0.5798 0.704 0.54 2.3542 2.4 1.36 1.054140127 1.06734168763097 1.04417385572775 1.6982 0.9452 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P15 compound treatment -3.092 -2.97 -2.26 -1.4905 -1.44 -1.33 -1.353658537 -1.34045697636903 -1.34540332588232 -2.854 -0.9667 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P16 compound treatment -0.5463 -0.422 -0.32 -2.097 -2.05 -1.9 -2.574324324 -2.56112276336903 -2.57057342725261 -2.764 -0.8611 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P17 compound treatment -0.8475 -0.723 -0.55 -1.0423 -0.992 -0.92 -0.773584906 -0.76038334536903 -0.763189195804058 -1.2894 -0.9802 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P18 compound treatment 1.8097 1.93 1.07 0.8564 0.907 0.84 1.076433121 1.08963468163097 1.05500714930748 1.7098 0.9944 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P19 compound treatment 1.6718 1.8 1.04 0.9974 1.05 0.97 1.6 1.61320156063097 1.25994387322312 1.8876 0.9936 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P20 compound treatment 0.2934 0.418 0.32 -0.0337 0.0166 0.02 0.726141079 0.73934263963097 0.742070848868688 0.6215 0.7693 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P21 compound treatment -2.1742 -2.05 -1.56 -2.1459 -2.1 -1.94 -5.709401709 -5.69620014836903 -5.71721939578107 -5.3242 -0.8537 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P22 compound treatment 0.9541 1.08 0.82 2.8063 2.86 1.43 3.928571429 3.94177298963097 1.67664237782093 2.2704 0.9645 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P23 mock treatment 0.4126 0.537 0.41 0.3661 0.416 0.39 0.408163265 0.42136482563097 0.422919681726257 0.7035 0.9993 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2001 P24 mock treatment -0.1088 0.0158 0.01 -0.3782 -0.328 -0.3 0.142857143 0.15605870363097 0.156634567613446 -0.0779 -0.2279 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A01 compound treatment 3.3504 3.48 1.27 -0.2288 -0.178 -0.17 1.724137931 1.73733949163097 1.29792733281371 1.3844 0.7606 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A02 compound treatment -1.7456 -1.62 -1.24 -1.0422 -0.992 -0.92 -1.833333333 -1.82013177236903 -1.82684814452054 -2.2991 -0.9621 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A03 compound treatment -0.4765 -0.352 -0.27 -1.6849 -1.63 -1.51 -1.03030303 -1.01710146936903 -1.02085462179889 -1.6183 -0.877 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A04 compound treatment 7.8095 7.93 1.48 1.2842 1.33 1.09 3.201058201 3.21425976163097 1.59098661502628 2.4001 0.9881 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A05 compound treatment -2.2087 -2.08 -1.59 -0.9394 -0.889 -0.82 -1.541666667 -1.52846510636903 -1.53410521475613 -2.2792 -0.9666 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A06 compound treatment -0.5669 -0.442 -0.34 -0.8639 -0.814 -0.75 -0.058823529 -0.0456219683690304 -0.0457903155857003 -0.6562 -0.7937 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A07 compound treatment -0.847 -0.722 -0.55 0.538 0.588 0.54 0.694029851 0.70723141163097 0.709841128921696 0.4061 0.3864 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A08 compound treatment 0.0932 0.218 0.17 0.0116 0.0619 0.06 -0.232258065 -0.21905650436903 -0.219864833209769 0.0021 0.0076 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A09 compound treatment -0.3627 -0.238 -0.18 -0.5678 -0.517 -0.48 -0.638888889 -0.62568732836903 -0.627996144143583 -0.7441 -0.918 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A10 compound treatment -1.5 -1.38 -1.05 -0.4146 -0.364 -0.34 -0.928571429 -0.91536986836903 -0.918747626389398 -1.3312 -0.9276 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A11 compound treatment 2.0189 2.14 1.1 1.4454 1.5 1.14 1.756521739 1.76972329963097 1.30732625619085 2.0519 0.9972 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A12 compound treatment 0.5455 0.67 0.51 1.3333 1.38 1.11 0.968 0.98120156063097 0.984822240703085 1.502 0.959 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A13 compound treatment 1.7532 1.88 1.06 0.0311 0.0814 0.08 0.58 0.59320156063097 0.595390502389219 0.9969 0.8208 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A14 compound treatment -0.0697 0.055 0.04 -0.0765 -0.0262 -0.02 -0.835526316 -0.82232475536903 -0.825359172530635 -0.4663 -0.564 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A15 compound treatment 0.9707 1.1 0.84 1.0855 1.14 1.01 0.28 0.29320156063097 0.294283488229013 1.2358 0.9196 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A16 compound treatment 1.2764 1.4 0.94 1.0402 1.09 0.99 0.530864198 0.54406575863097 0.546073386960595 1.4325 0.9721 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A17 compound treatment -1.2993 -1.17 -0.9 -1.1857 -1.14 -1.05 -1.820689655 -1.80748809436903 -1.81415781075193 -2.1719 -0.9525 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A18 compound treatment -0.6342 -0.51 -0.39 0.8638 0.914 0.85 1.457564576 1.47076613663097 1.21209942224387 0.964 0.6306 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A19 compound treatment -4.5514 -4.43 -3.38 -4.9015 -4.85 -4.49 -3.634259259 -3.62105769836903 -3.63441957219242 -6.6421 -0.9924 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A20 compound treatment -0.2121 -0.0875 -0.07 -0.1176 -0.0673 -0.06 -0.1875 -0.17429843936903 -0.174941608837308 -0.1755 -0.8895 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A21 compound treatment -1.3735 -1.25 -0.95 0.0494 0.0997 0.09 0.378571429 0.39177298963097 0.393218650454662 -0.2699 -0.2607 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A22 compound treatment -3.3374 -3.21 -2.45 -2.3399 -2.29 -2.12 -1.897196262 -1.88399470136903 -1.89094673074292 -3.7312 -0.9943 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A23 mock treatment 0.2583 0.383 0.29 -0.1875 -0.137 -0.13 -0.043103448 -0.0299018873690304 -0.0300122267448117 0.0781 0.2439 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 A24 mock treatment 0.3196 0.444 0.34 0.0648 0.115 0.11 -0.019047619 -0.0058460583690304 -0.00586763060035009 0.2539 0.7143 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B01 compound treatment -0.3194 -0.195 -0.15 -0.3602 -0.31 -0.29 -0.947368421 -0.93416686036903 -0.937613980177109 -0.7928 -0.7994 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B02 compound treatment 2.6007 2.73 1.19 1.6519 1.7 1.2 2.026086957 2.03928851763097 1.37848241875967 2.1763 0.9976 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B03 compound treatment -0.0676 0.057 0.04 0.3117 0.362 0.34 0.322834646 0.33603620663097 0.337276196094577 0.4134 0.8657 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B04 compound treatment -1.1386 -1.01 -0.77 -0.0443 0.00598 0.01 -1.095890411 -1.08268885036903 -1.08668402333055 -1.0709 -0.8028 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B05 compound treatment -0.1011 0.0235 0.02 -0.5711 -0.521 -0.48 0.439516129 0.45271768963097 0.454388239274294 -0.0057 -0.0086 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B06 compound treatment -0.2936 -0.169 -0.13 -0.5853 -0.535 -0.5 0.0859375 0.0991390606309696 0.0995048884441296 -0.303 -0.5811 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B07 compound treatment 4.1134 4.24 1.32 0.3116 0.362 0.34 2.697297297 2.71049885763097 1.51461279677818 1.8321 0.8985 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B08 compound treatment 0.099 0.224 0.17 -0.3619 -0.312 -0.29 -1.182572614 -1.16937105336903 -1.17368608775108 -0.7457 -0.6109 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B09 compound treatment -0.8554 -0.731 -0.56 -1.2801 -1.23 -1.14 -1.537117904 -1.52391634336903 -1.52953966660596 -1.8625 -0.9374 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B10 compound treatment 0.9097 1.03 0.79 0.3806 0.431 0.4 0.966442953 0.97964451363097 0.983259448126161 1.2538 0.948 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B11 compound treatment 1.3436 1.47 0.96 -0.6349 -0.585 -0.54 0.741496599 0.75469815963097 0.757483031462279 0.6806 0.5082 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B12 compound treatment 0.0566 0.181 0.14 0.0657 0.116 0.11 -0.115789474 -0.10258791336903 -0.102966467611582 0.0824 0.4057 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B13 compound treatment -1.9948 -1.87 -1.43 -1.9888 -1.94 -1.79 -0.765957447 -0.75275588636903 -0.755533591120327 -2.2964 -0.9512 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B14 compound treatment -0.625 -0.5 -0.38 -1.3176 -1.27 -1.17 -0.607142857 -0.59394129636903 -0.596132967787069 -1.2421 -0.9063 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B15 compound treatment 2.6769 2.8 1.2 1.5911 1.64 1.19 2.534161491 2.54736305163097 1.48578348107505 2.2337 0.9943 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B16 compound treatment -1.9105 -1.79 -1.36 -0.9206 -0.87 -0.81 -1.78030303 -1.76710146936903 -1.7736221571994 -2.2761 -0.9574 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B17 compound treatment -1.5228 -1.4 -1.07 -1.8711 -1.82 -1.69 -1.018691589 -1.00549002836903 -1.00920033403353 -2.1721 -0.9714 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B18 compound treatment -0.2101 -0.0855 -0.07 -0.2522 -0.202 -0.19 0.156565657 0.16976721763097 0.170393666677157 -0.0472 -0.1807 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B19 compound treatment -0.0996 0.025 0.02 0.2961 0.346 0.32 0.438679245 0.45188080563097 0.453548267132832 0.4581 0.8241 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B20 compound treatment 1.4549 1.58 0.99 0.6968 0.747 0.69 0.222591362 0.23579292263097 0.236663009645066 1.108 0.8999 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B21 compound treatment -0.8483 -0.724 -0.55 -1.4957 -1.45 -1.34 -1.695187166 -1.68198560536903 -1.68819221164372 -2.0662 -0.9291 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B22 compound treatment 3.3947 3.52 1.27 1.7746 1.82 1.24 2.529801325 2.54300288563097 1.48498052603947 2.3036 0.9966 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B23 mock treatment -0.0876 0.0371 0.03 -0.6748 -0.625 -0.58 -0.131147541 -0.11794598036903 -0.118381206603723 -0.3859 -0.653 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 B24 mock treatment 0.3567 0.481 0.37 0.2436 0.294 0.27 0.323600973 0.33680253363097 0.338045350877379 0.5644 0.9926 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C01 compound treatment 0.2146 0.339 0.26 -0.0845 -0.0342 -0.03 -1.363636364 -1.35043480336903 -1.35541797153491 -0.6514 -0.4719 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C02 compound treatment 0.1256 0.25 0.19 -0.1081 -0.0578 -0.05 -1.433121019 -1.41991945836903 -1.42515902819158 -0.7434 -0.5167 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C03 compound treatment -0.5458 -0.421 -0.32 -1.05 -1.0 -0.93 -1.711409396 -1.69820783536903 -1.70447430243812 -1.7041 -0.8667 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C04 compound treatment 0.6636 0.788 0.6 0.3116 0.362 0.34 0.675324675 0.68852623563097 0.691066929939359 0.9397 0.9633 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C05 compound treatment 0.8916 1.02 0.78 1.0184 1.07 0.98 1.194244604 1.20744616463097 1.10888879030226 1.6543 0.9898 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C06 compound treatment 2.2469 2.37 1.14 3.2098 3.26 1.49 1.631268437 1.64446999763097 1.26981668008359 2.2491 0.994 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C07 compound treatment 6.1782 6.3 1.43 0.7023 0.753 0.7 3.746753247 3.75995480763097 1.65739442119216 2.1828 0.9511 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C08 compound treatment 2.905 3.03 1.22 3.1093 3.16 1.47 2.537572254 2.55077381463097 1.48641036977349 2.4144 0.9962 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C09 compound treatment 2.008 2.13 1.1 1.5027 1.55 1.16 1.222570533 1.23577209363097 1.12106099890007 1.9536 0.9998 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C10 compound treatment -1.0352 -0.911 -0.69 -2.3319 -2.28 -2.11 -0.779710145 -0.76650858436903 -0.769337037225083 -2.0651 -0.8775 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C11 compound treatment 1.5536 1.68 1.01 1.408 1.46 1.13 0.794117647 0.80731920763097 0.810298253613148 1.7059 0.9911 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C12 compound treatment -3.095 -2.97 -2.27 -4.8438 -4.79 -4.44 -3.591240876 -3.57803931536903 -3.59124244932865 -5.9447 -0.9677 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C13 compound treatment -0.2287 -0.104 -0.08 0.1014 0.152 0.14 -1.588888889 -1.57568732836903 -1.58150168898424 -0.8778 -0.5522 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C14 compound treatment 1.0952 1.22 0.89 0.6923 0.743 0.69 1.320261438 1.33346299863097 1.16094960544735 1.5813 0.9782 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C15 compound treatment -0.5318 -0.407 -0.31 -0.2956 -0.245 -0.23 0.058064516 0.0712660766309696 0.0715290518175456 -0.2692 -0.6877 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C16 compound treatment 0.0528 0.177 0.14 -0.5985 -0.548 -0.51 -0.497435897 -0.48423433636903 -0.486021183926425 -0.4955 -0.6923 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C17 compound treatment 2.1979 2.32 1.13 2.2695 2.32 1.34 1.992537313 2.00573887363097 1.3702562613347 2.221 0.9966 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C18 compound treatment 0.7487 0.873 0.67 1.5217 1.57 1.17 1.763157895 1.77635945563097 1.3092277306153 1.814 0.9671 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C19 compound treatment 2.3289 2.45 1.15 1.9711 2.02 1.28 2.018099548 2.03130110863097 1.37653885483668 2.2003 0.9974 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C20 compound treatment -0.5961 -0.471 -0.36 -0.1386 -0.0882 -0.08 0.165803109 0.17900466963097 0.179665205311051 -0.1511 -0.3683 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C21 compound treatment 0.0917 0.216 0.17 0.4615 0.512 0.47 0.486590038 0.49979159863097 0.501635853220424 0.6586 0.9281 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C22 compound treatment 1.3073 1.43 0.95 1.4451 1.5 1.14 -0.036363636 -0.0231620753690304 -0.023247544520408 1.1964 0.8041 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C23 mock treatment 0.2197 0.344 0.26 0.1458 0.196 0.18 0.120300752 0.13350231263097 0.133994942465979 0.3339 0.964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 C24 mock treatment 0.3056 0.43 0.33 0.1569 0.207 0.19 0.060344828 0.0735463886309696 0.0738177782764579 0.3429 0.8853 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D01 compound treatment -0.3832 -0.259 -0.2 -0.2514 -0.201 -0.19 -0.477941176 -0.46473961536903 -0.466454526485771 -0.4907 -0.9094 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D02 compound treatment 6.6202 6.74 1.44 6.0656 6.12 1.7 2.280645161 2.29384672163097 1.43595589579203 2.6459 0.9967 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D03 compound treatment 4.4251 4.55 1.34 3.905 3.96 1.56 4.2 4.21320156063097 1.70318491286629 2.6591 0.9954 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D04 compound treatment 0.4406 0.565 0.43 1.1512 1.2 1.04 0.631578947 0.64478050763097 0.64715977813821 1.2217 0.9422 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D05 compound treatment 0.9268 1.05 0.8 0.4839 0.534 0.49 0.411764706 0.42496626663097 0.426534412213537 0.9951 0.9618 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D06 compound treatment 2.4121 2.54 1.16 0.4239 0.474 0.44 1.549132948 1.56233450863097 1.24341474953948 1.6429 0.9344 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D07 compound treatment -1.6177 -1.49 -1.14 -1.5455 -1.5 -1.38 -2.780185759 -2.76698419836903 -2.77719450066457 -3.0605 -0.9258 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D08 compound treatment 3.4579 3.58 1.27 -0.0321 0.0182 0.02 0.182692308 0.19589386863097 0.196616726252543 0.859 0.6661 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D09 compound treatment -0.7215 -0.597 -0.46 -0.4108 -0.36 -0.33 -2.520958084 -2.50775652336903 -2.51701026330809 -1.9089 -0.74 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D10 compound treatment -1.5672 -1.44 -1.1 -2.52 -2.47 -2.29 -1.034334764 -1.02113320336903 -1.02490123308765 -2.5476 -0.9308 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D11 compound treatment 2.0 2.12 1.1 1.3609 1.41 1.11 0.015625 0.0288265606309696 0.0289329320003313 1.296 0.827 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D12 compound treatment 1.1883 1.31 0.92 0.3529 0.403 0.37 -0.007518797 0.0056827636309696 0.00570373329699822 0.7495 0.7555 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D13 compound treatment -6.4527 -6.33 -4.83 -5.625 -5.57 -5.16 -5.496774194 -5.48357263336903 -5.50380727521455 -8.9459 -0.9986 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D14 compound treatment -4.7478 -4.62 -3.53 -7.4844 -7.43 -6.88 -3.488888889 -3.47568732836903 -3.48851277866554 -8.0253 -0.9458 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D15 compound treatment -0.5208 -0.396 -0.3 0.3926 0.443 0.41 0.8 0.81320156063097 0.81620231277337 0.5335 0.5545 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D16 compound treatment 1.1184 1.24 0.9 1.6462 1.7 1.2 1.7 1.71320156063097 1.29078929517247 1.9575 0.9891 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D17 compound treatment 2.0794 2.2 1.11 2.7396 2.79 1.42 2.444444444 2.45764600463097 1.46889783741244 2.3127 0.9931 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D18 compound treatment 0.3611 0.486 0.37 0.0052 0.0555 0.05 -0.174129353 -0.16092779236903 -0.161521623518774 0.1504 0.369 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D19 compound treatment -0.0914 0.0333 0.03 0.4381 0.488 0.45 0.617760618 0.63096217863097 0.633290458851966 0.6414 0.8238 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D20 compound treatment 2.0508 2.18 1.11 0.0992 0.149 0.14 1.200757576 1.21395913663097 1.11171293886393 1.3623 0.864 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D21 compound treatment -2.6266 -2.5 -1.91 -3.5773 -3.53 -3.27 -2.620462046 -2.60726048536903 -2.61688139962453 -4.4987 -0.978 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D22 compound treatment 0.9227 1.05 0.8 0.3621 0.412 0.38 0.634361233 0.64756279363097 0.649952330904876 1.0571 0.9622 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D23 mock treatment -0.1991 -0.0745 -0.06 -0.12 -0.0697 -0.06 -0.198347107 -0.18514554636903 -0.185828742174129 -0.1774 -0.8662 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 D24 mock treatment 0.232 0.357 0.27 -0.0876 -0.0373 -0.03 0.366197183 0.37939874363097 0.380798742902849 0.357 0.7608 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E01 compound treatment -0.9417 -0.817 -0.62 -1.2727 -1.22 -1.13 -1.176470588 -1.16326902736903 -1.16756154498712 -1.6876 -0.969 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E02 compound treatment 4.9665 5.09 1.37 1.0868 1.14 1.01 1.374193548 1.38739510863097 1.18168356989485 2.0587 0.9923 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E03 compound treatment 2.5595 2.68 1.18 4.305 4.36 1.59 1.938931298 1.95213285863097 1.3567627804509 2.3861 0.9926 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E04 compound treatment -0.0623 0.0624 0.05 0.3224 0.373 0.35 -0.196850394 -0.18364883336903 -0.184326506232513 0.1203 0.3052 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E05 compound treatment -2.9295 -2.8 -2.14 -4.6923 -4.64 -4.3 -5.664864865 -5.65166330436903 -5.67251820872454 -6.9924 -0.9409 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E06 compound treatment 10.712 10.8 1.54 9.8235 9.87 1.83 9.294416244 9.30761780463097 1.9664280621773 3.0836 0.995 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E07 compound treatment 0.954 1.08 0.82 1.2434 1.29 1.07 0.62962963 0.64283119063097 0.645203268066471 1.4673 0.9792 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E08 compound treatment 0.057 0.182 0.14 0.4303 0.481 0.45 -0.428961749 -0.41576018836903 -0.417294363088278 0.096 0.1535 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E09 compound treatment -1.2484 -1.12 -0.86 -0.6527 -0.602 -0.56 -0.826923077 -0.81372151636903 -0.816724187172646 -1.2887 -0.9845 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E10 compound treatment -0.7516 -0.627 -0.48 -1.8512 -1.8 -1.67 -2.390625 -2.37742343936903 -2.38619624407632 -2.6167 -0.887 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E11 compound treatment 2.4727 2.6 1.17 0.6034 0.654 0.61 1.7890625 1.80226406063097 1.31657203055241 1.7858 0.9585 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E12 compound treatment -0.7478 -0.623 -0.48 -0.7396 -0.689 -0.64 -0.889908257 -0.87670669636903 -0.87994178545979 -1.1511 -0.9701 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E13 compound treatment 1.7945 1.92 1.06 0.3436 0.394 0.36 0.634482759 0.64768431963097 0.650074305341552 1.2002 0.9239 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E14 compound treatment 0.0066 0.131 0.1 -0.0795 -0.0292 -0.03 -0.872483221 -0.85928166036903 -0.862452450254476 -0.4557 -0.5246 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E15 compound treatment -1.007 -0.882 -0.67 -0.6708 -0.621 -0.57 -1.079268293 -1.06606673236903 -1.07000056893055 -1.3383 -0.9637 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E16 compound treatment -4.0271 -3.9 -2.98 -2.7059 -2.66 -2.46 -3.161538462 -3.14833690136903 -3.15995441313874 -4.9634 -0.9947 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E17 compound treatment -2.8826 -2.76 -2.1 -1.7248 -1.67 -1.55 -5.297520661 -5.28431910036903 -5.30381848727288 -5.1725 -0.8748 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E18 compound treatment 1.0351 1.16 0.87 1.8513 1.9 1.25 1.442708333 1.45590989363097 1.20681792474956 1.9238 0.9883 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E19 compound treatment -0.2732 -0.149 -0.11 0.1107 0.161 0.15 -0.317365269 -0.30416370836903 -0.305286086809648 -0.1556 -0.4345 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E20 compound treatment 0.6522 0.777 0.59 -0.0903 -0.04 -0.04 1.035794183 1.04899574363097 1.03509498167242 0.9185 0.7696 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E21 compound treatment -1.3118 -1.19 -0.91 -0.1827 -0.132 -0.12 -1.814634146 -1.80143258536903 -1.8080799566379 -1.6377 -0.8083 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E22 compound treatment 0.1255 0.25 0.19 2.0 2.05 1.29 1.698529412 1.71173097263097 1.29035068623237 1.5995 0.8721 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E23 mock treatment -0.4505 -0.326 -0.25 0.3333 0.384 0.36 0.415384615 0.42858617563097 0.43016767884861 0.3099 0.5074 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 E24 mock treatment -3.5378 -3.41 -2.6 0.0099 0.0602 0.06 0.114285714 0.12748727463097 0.127957708691845 -1.3977 -0.5359 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F01 compound treatment 1.4439 1.57 0.99 1.8071 1.86 1.24 0.661904762 0.67510632263097 0.67759749682696 1.68 0.9726 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F02 compound treatment 1.7586 1.88 1.06 1.5119 1.56 1.16 1.166666667 1.17986822763097 1.09675821569753 1.915 0.9992 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F03 compound treatment 6.2941 6.42 1.43 4.2101 4.26 1.59 5.657142857 5.67034441763097 1.81299943724859 2.7884 0.9953 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F04 compound treatment 3.7081 3.83 1.29 3.9314 3.98 1.56 2.95862069 2.97182225063097 1.55637503830858 2.5476 0.9964 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F05 compound treatment 0.0875 0.212 0.16 0.0625 0.113 0.1 0.586734694 0.59993625463097 0.602150047727961 0.5014 0.7931 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F06 compound treatment 2.3353 2.46 1.15 2.2065 2.26 1.33 3.034313725 3.04751528563097 1.56757473491347 2.3395 0.9922 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F07 compound treatment -1.5499 -1.43 -1.09 -1.3698 -1.32 -1.22 -1.976842105 -1.96364054436903 -1.97088647066293 -2.4712 -0.9648 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F08 compound treatment 0.5993 0.724 0.55 -0.2335 -0.183 -0.17 -0.19895288 -0.18575131936903 -0.186436750505092 0.1134 0.1867 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F09 compound treatment -0.401 -0.276 -0.21 -1.2587 -1.21 -1.12 -1.028125 -1.01492343936903 -1.01866855476538 -1.3559 -0.8875 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F10 compound treatment -4.6235 -4.5 -3.43 -3.7959 -3.75 -3.47 -4.751243781 -4.73804222036903 -4.75552581980104 -6.7301 -0.9877 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F11 compound treatment -1.0928 -0.968 -0.74 -1.4659 -1.42 -1.31 -0.907563025 -0.89436146436903 -0.897661700387027 -1.7016 -0.9712 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F12 compound treatment 3.5668 3.69 1.28 3.6614 3.71 1.54 2.878787879 2.89198943963097 1.54414557254498 2.5191 0.9966 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F13 compound treatment -2.7662 -2.64 -2.02 -3.0 -2.95 -2.73 -3.551282051 -3.53808049036903 -3.55113617437832 -4.791 -0.9752 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F14 compound treatment -3.4988 -3.37 -2.57 -2.5341 -2.48 -2.3 -2.564444444 -2.55124288336903 -2.56065709002908 -4.2928 -0.9987 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F15 compound treatment 2.0213 2.15 1.1 1.7577 1.81 1.23 1.120805369 1.13400692963097 1.07594584360124 1.97 0.9982 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F16 compound treatment 1.7107 1.84 1.05 2.8072 2.86 1.43 1.945121951 1.95832351163097 1.35834360674671 2.2161 0.9916 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F17 compound treatment -0.0048 0.12 0.09 0.533 0.583 0.54 2.852459016 2.86566057663097 1.54001418657661 1.2538 0.767 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F18 compound treatment 2.7908 2.92 1.21 2.5869 2.64 1.4 1.591397849 1.60459940963097 1.25718996707364 2.2321 0.9981 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F19 compound treatment 0.094 0.219 0.17 0.7847 0.835 0.77 0.579047619 0.59224917963097 0.594434607058376 0.8859 0.8954 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F20 compound treatment 2.0522 2.18 1.11 1.2455 1.3 1.07 1.771276596 1.78447815663097 1.31154281979424 2.0179 0.996 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F21 compound treatment -1.9315 -1.81 -1.38 -2.2857 -2.24 -2.07 -1.980645161 -1.96744360036903 -1.97470356011908 -3.1312 -0.986 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F22 compound treatment 0.4662 0.591 0.45 0.5925 0.643 0.6 0.475452196 0.48865375663097 0.490456912057731 0.8871 0.993 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F23 mock treatment -0.8372 -0.713 -0.54 -0.5104 -0.46 -0.43 -0.731578947 -0.71837738636903 -0.721028232832638 -0.9762 -0.9776 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 F24 mock treatment 0.5176 0.642 0.49 0.2058 0.256 0.24 0.371428571 0.38463013163097 0.386049434971494 0.6428 0.963 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G01 compound treatment 0.4444 0.569 0.43 -0.0197 0.0306 0.03 0.171974522 0.18517608263097 0.185859391116316 0.3744 0.7911 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G02 compound treatment -2.3681 -2.24 -1.71 -1.0596 -1.01 -0.93 -0.466666667 -0.45346510636903 -0.455138414015396 -1.7908 -0.8941 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G03 compound treatment 0.8614 0.986 0.75 1.3616 1.41 1.12 0.84375 0.85695156063097 0.8601137523384 1.5748 0.9863 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G04 compound treatment 2.9737 3.1 1.23 2.6026 2.65 1.4 2.805555556 2.81875711663097 1.5325292086766 2.4038 0.996 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G05 compound treatment 0.2464 0.371 0.28 0.6011 0.651 0.6 1.092857143 1.10605870363097 1.06285252985669 1.1253 0.8971 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G06 compound treatment -0.0349 0.0897 0.07 -0.0684 -0.0181 -0.02 0.18907563 0.20227719063097 0.20302360301202 0.1471 0.6844 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G07 compound treatment -1.5551 -1.43 -1.09 -0.8421 -0.792 -0.73 -0.838709677 -0.82550811636903 -0.828554280282982 -1.5319 -0.9856 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G08 compound treatment 2.1579 2.28 1.13 2.7295 2.78 1.42 2.207650273 2.22085183363097 1.42031144272092 2.291 0.9945 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G09 compound treatment -1.3977 -1.27 -0.97 -1.1714 -1.12 -1.04 -0.783783784 -0.77058222336903 -0.773425708145272 -1.6068 -0.9927 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G10 compound treatment -0.676 -0.551 -0.42 -10.4011 -10.4 -9.58 -10.67597765 -10.662776089369 -10.7021222364292 -11.9554 -0.8318 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G11 compound treatment -1.5873 -1.46 -1.12 -2.078 -2.03 -1.88 -2.31292517 -2.29972360936903 -2.30820969803613 -3.0611 -0.9632 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G12 compound treatment -3.7758 -3.65 -2.79 -3.1491 -3.1 -2.87 -3.64 -3.62679843936903 -3.64018149679768 -5.3669 -0.9924 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G13 compound treatment 0.2876 0.412 0.31 0.4423 0.493 0.46 -1.010810811 -0.99760925036903 -1.00129047559073 -0.1331 -0.1163 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G14 compound treatment 2.807 2.93 1.21 1.7485 1.8 1.23 1.830065359 1.84326691963097 1.32794866904739 2.1758 0.9992 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G15 compound treatment 2.1623 2.29 1.13 2.7071 2.76 1.42 2.051282051 2.06448361163097 1.38455322005843 2.2688 0.9951 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G16 compound treatment 0.1894 0.314 0.24 0.6609 0.711 0.66 1.192857143 1.20605870363097 1.10828517563065 1.1585 0.8835 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G17 compound treatment 4.1512 4.28 1.33 3.7657 3.82 1.55 2.020618557 2.03382011763097 1.37715279759433 2.4532 0.9978 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G18 compound treatment 0.2248 0.349 0.27 0.1244 0.175 0.16 0.12601626 0.13921782063097 0.139731540960275 0.3281 0.9598 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G19 compound treatment 0.8018 0.926 0.71 0.7585 0.809 0.75 1.098290598 1.11149215863097 1.06542310752883 1.4557 0.9824 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G20 compound treatment 3.4498 3.57 1.27 2.0753 2.13 1.31 3.248062016 3.26126357663097 1.597293215563 2.4112 0.9946 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G21 compound treatment 4.7795 4.9 1.36 5.363 5.41 1.67 5.131578947 5.14478050763097 1.77857456765697 2.7764 0.9941 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G22 compound treatment 2.6425 2.77 1.19 2.2803 2.33 1.35 1.135746606 1.14894816663097 1.08281640048544 2.0908 0.996 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G23 mock treatment -0.2993 -0.175 -0.13 -0.3759 -0.326 -0.3 -0.503546099 -0.49034453836903 -0.492153932860211 -0.5352 -0.9035 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 G24 mock treatment 0.335 0.46 0.35 0.4426 0.493 0.46 0.305699482 0.31890104263097 0.320077802530626 0.6508 0.9881 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H01 compound treatment -8.4866 -8.36 -6.38 -10.2926 -10.2 -9.48 -10.02484472 -10.011643159369 -10.0485865951835 -14.9612 -0.983 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H02 compound treatment -1.5359 -1.41 -1.08 -1.1169 -1.07 -0.99 -0.773195876 -0.75999431536903 -0.762798730264995 -1.6324 -0.9903 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H03 compound treatment 2.0115 2.14 1.1 0.1346 0.185 0.17 1.210191083 1.22339264363097 1.11577644974607 1.3798 0.8743 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H04 compound treatment 1.9974 2.12 1.1 1.2531 1.3 1.08 1.53030303 1.54350459063097 1.2371433294404 1.9713 0.9981 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H05 compound treatment 0.1244 0.249 0.19 0.3851 0.435 0.4 0.583941606 0.59714316663097 0.599346653101405 0.6886 0.9218 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H06 compound treatment 1.7049 1.83 1.05 0.65 0.7 0.65 0.536585366 0.54978692663097 0.551815666340558 1.297 0.9615 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H07 compound treatment 2.0025 2.13 1.1 1.7157 1.77 1.22 1.477366255 1.49056781563097 1.21904945731539 2.0445 0.9989 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H08 compound treatment 3.8494 3.97 1.31 3.7951 3.85 1.55 2.22173913 2.23494069063097 1.42338033924976 2.4695 0.9976 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H09 compound treatment 0.0482 0.173 0.13 -0.1459 -0.0956 -0.09 -0.16576087 -0.15255930936903 -0.153122260421506 -0.0634 -0.2871 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H10 compound treatment 0.4255 0.55 0.42 1.264 1.31 1.08 1.630573248 1.64377480863097 1.26959948970322 1.5994 0.9302 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H11 compound treatment -0.6654 -0.541 -0.41 -2.537 -2.49 -2.3 -2.336134454 -2.32293289336903 -2.33150462538959 -2.9137 -0.8822 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H12 compound treatment 4.25 4.37 1.33 4.2821 4.33 1.59 0.0 0.0132015606309696 0.0132502750128206 1.696 0.817 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H13 compound treatment 1.1469 1.27 0.91 -0.2897 -0.239 -0.22 -0.333333333 -0.32013177236903 -0.321313073719511 0.2099 0.2127 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H14 compound treatment -0.1782 -0.0536 -0.04 0.2188 0.269 0.25 -0.074324324 -0.0611227633690304 -0.0613483092508985 0.0848 0.3265 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H15 compound treatment 0.9545 1.08 0.82 0.9033 0.954 0.88 0.739285714 0.75248727463097 0.755263988192274 1.4214 0.998 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H16 compound treatment 0.0236 0.148 0.11 -0.6943 -0.644 -0.6 -0.242236025 -0.22903446436903 -0.229879612353136 -0.4117 -0.6343 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H17 compound treatment -0.4519 -0.327 -0.25 -0.1099 -0.0596 -0.06 -1.063953488 -1.05075192736903 -1.05462925157723 -0.7849 -0.7233 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H18 compound treatment 1.0599 1.18 0.88 2.2634 2.31 1.34 3.456790123 3.46999168363097 1.6238813284105 2.2202 0.9724 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H19 compound treatment -0.6842 -0.56 -0.43 -0.2066 -0.156 -0.14 -0.055214724 -0.0420131633690304 -0.0421681939249123 -0.3544 -0.7827 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H20 compound treatment -6.5309 -6.41 -4.89 -7.9091 -7.86 -7.28 -8.103825137 -8.09062357636903 -8.12047835924882 -11.7122 -0.9801 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H21 compound treatment 0.2418 0.366 0.28 -1.7898 -1.74 -1.61 -1.581699346 -1.56849778536903 -1.57428561623121 -1.6774 -0.7391 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H22 compound treatment 2.3568 2.48 1.16 2.7391 2.79 1.42 1.964980545 1.97818210563097 1.3633745600633 2.2757 0.9962 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H23 mock treatment 0.3488 0.473 0.36 0.3117 0.362 0.34 0.138686131 0.15188769163097 0.152448164382291 0.4902 0.9501 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 H24 mock treatment 0.2041 0.329 0.25 -0.0382 0.0121 0.01 -0.088495575 -0.0752940143690304 -0.0755718528359813 0.1077 0.4107 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I01 compound treatment 5.4804 5.61 1.4 0.7889 0.839 0.78 3.861111111 3.87431267163097 1.66964719639936 2.2196 0.96 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I02 compound treatment -1.3795 -1.25 -0.96 -1.75 -1.7 -1.57 -0.688995215 -0.67579365436903 -0.678287364851576 -1.8531 -0.9439 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I03 compound treatment -3.2826 -3.16 -2.41 -4.7723 -4.72 -4.37 -3.301886792 -3.28868523136903 -3.30082063510098 -5.8215 -0.9727 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I04 compound treatment -4.25 -4.13 -3.15 -1.9839 -1.93 -1.79 -2.971830986 -2.95862942536903 -2.96954690759798 -4.5657 -0.9749 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I05 compound treatment -1.0575 -0.933 -0.71 -1.3917 -1.34 -1.24 -1.271186441 -1.25798488036903 -1.26262690395534 -1.8571 -0.9729 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I06 compound treatment -4.8274 -4.7 -3.59 -3.6815 -3.63 -3.36 -2.278810409 -2.26560884836903 -2.2739690519578 -5.326 -0.983 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I07 compound treatment -2.4342 -2.31 -1.76 -2.4371 -2.39 -2.21 -2.792332268 -2.77913070736903 -2.7893858308561 -3.904 -0.983 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I08 compound treatment 0.3848 0.509 0.39 0.0217 0.0721 0.07 0.278145695 0.29134725563097 0.292422340756038 0.4318 0.8794 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I09 compound treatment -0.759 -0.634 -0.48 -0.6812 -0.631 -0.58 -0.695364238 -0.68216267736903 -0.684679889847069 -1.0121 -0.9903 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I10 compound treatment -4.3033 -4.18 -3.19 -3.9404 -3.89 -3.6 -7.370629371 -7.35742781036903 -7.38457706626493 -8.1842 -0.9286 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I11 compound treatment 3.2778 3.4 1.26 2.189 2.24 1.33 2.649425287 2.66262684763097 1.50639027394667 2.3634 0.9971 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I12 compound treatment 0.1589 0.284 0.22 -0.9741 -0.924 -0.86 0.153846154 0.16704771463097 0.167664128582725 -0.2722 -0.303 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I13 compound treatment 1.646 1.77 1.03 0.8267 0.877 0.81 0.02173913 0.0349406906309696 0.0350696234286225 1.0861 0.8258 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I14 compound treatment -0.3646 -0.24 -0.18 -0.1986 -0.148 -0.14 -0.659340659 -0.646139098369031 -0.648523382140221 -0.5594 -0.8134 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I15 compound treatment 2.5514 2.68 1.18 2.3006 2.35 1.35 1.625 1.63820156063097 1.26785453607282 2.1934 0.9985 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I16 compound treatment -1.6494 -1.52 -1.16 0.5 0.55 0.51 0.008064516 0.0212660766309696 0.0213445494575113 -0.3653 -0.2875 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I17 compound treatment -0.1524 -0.0278 -0.02 -0.0688 -0.0185 -0.02 -0.153638814 -0.14043725336903 -0.140955473462697 -0.1035 -0.7209 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I18 compound treatment 6.8696 6.99 1.45 4.347 4.4 1.6 2.752727273 2.76592883363097 1.52390070720265 2.6393 0.9992 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I19 compound treatment 0.9909 1.12 0.85 1.9112 1.96 1.27 1.194357367 1.20755892763097 1.10893781710236 1.8644 0.9875 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I20 compound treatment -1.8017 -1.68 -1.28 -1.3342 -1.28 -1.19 -2.182108626 -2.16890706536903 -2.17691043481414 -2.6821 -0.961 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I21 compound treatment 3.7564 3.88 1.3 5.3066 5.36 1.66 4.77027027 4.78347183063097 1.75182819574018 2.7213 0.9923 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I22 compound treatment 1.7483 1.87 1.05 1.3258 1.38 1.1 1.690647482 1.70384904263097 1.287992482832 1.9894 0.9962 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I23 mock treatment 0.3313 0.456 0.35 0.2965 0.347 0.32 0.438888889 0.45209044963097 0.453758684729087 0.6483 0.9885 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 I24 mock treatment 0.7629 0.888 0.68 -0.1327 -0.0823 -0.08 0.513513514 0.52671507463097 0.528658678117671 0.6522 0.7562 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J01 compound treatment -0.9721 -0.847 -0.65 -0.67 -0.62 -0.57 -1.98989899 -1.97669742936903 -1.98399153618488 -1.8501 -0.8549 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J02 compound treatment -1.5692 -1.44 -1.1 -1.7791 -1.73 -1.6 -1.726072607 -1.71287104636903 -1.71919162137882 -2.5532 -0.984 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J03 compound treatment -0.6237 -0.499 -0.38 -0.9487 -0.898 -0.83 0.868421053 0.88162261363097 0.88487584268846 -0.1893 -0.1487 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J04 compound treatment 4.4525 4.58 1.34 3.0258 3.08 1.46 2.976744186 2.98994574663097 1.55909087505985 2.5211 0.9982 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J05 compound treatment -0.9731 -0.848 -0.65 1.3247 1.37 1.1 4.606299213 4.61950077363097 1.73871824189573 1.2665 0.5868 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J06 compound treatment 2.0257 2.15 1.11 1.6752 1.73 1.21 1.65942029 1.67262185063097 1.27852544637318 2.0749 0.9982 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J07 compound treatment 4.7056 4.83 1.36 3.1491 3.2 1.48 2.936708861 2.94991042163097 1.553062045836 2.535 0.9985 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J08 compound treatment 3.0296 3.15 1.23 1.2143 1.26 1.06 2.485875706 2.49907726663097 1.47679173927909 2.1789 0.991 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J09 compound treatment 0.8142 0.939 0.72 1.1574 1.21 1.04 1.482352941 1.49555450163097 1.22078380414119 1.7189 0.9786 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J10 compound treatment -0.8548 -0.73 -0.56 -0.6212 -0.571 -0.53 -0.758169935 -0.74496837436903 -0.747717342833471 -1.0586 -0.9876 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J11 compound treatment -2.2138 -2.09 -1.59 -2.2151 -2.16 -2.0 -2.413407821 -2.40020626036903 -2.40906313476117 -3.4686 -0.9865 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J12 compound treatment 1.2069 1.33 0.92 0.2314 0.282 0.26 0.644067797 0.65726935763097 0.659694712584193 1.0653 0.9141 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J13 compound treatment 0.7098 0.834 0.64 0.6611 0.711 0.66 0.703125 0.71632656063097 0.718969839450803 1.1631 0.9987 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J14 compound treatment -5.4183 -5.29 -4.04 -2.1924 -2.14 -1.98 -1.880952381 -1.86775082036903 -1.87464290905531 -4.5597 -0.9353 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J15 compound treatment 4.0762 4.2 1.32 2.0924 2.14 1.31 2.454545455 2.46774701563097 1.47083792177859 2.3676 0.9986 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J16 compound treatment -3.332 -3.21 -2.45 -3.3304 -3.28 -3.04 -3.22875817 -3.21555660936903 -3.22742216503408 -5.03 -0.9935 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J17 compound treatment -0.8901 -0.765 -0.58 0.2688 0.319 0.3 1.23880597 1.25200753063097 1.12791047940449 0.4845 0.3715 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J18 compound treatment 6.9889 7.11 1.45 5.3193 5.37 1.66 2.836158192 2.84935975263097 1.53743122226052 2.688 0.9985 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J19 compound treatment -3.1086 -2.98 -2.28 -2.1667 -2.12 -1.96 -1.826388889 -1.81318732836903 -1.8198780751944 -3.4968 -0.9955 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J20 compound treatment 2.445 2.57 1.17 1.815 1.87 1.25 0.918660287 0.93186184763097 0.935300461833247 1.9335 0.9931 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J21 compound treatment -1.5238 -1.4 -1.07 -1.1004 -1.05 -0.97 -1.173913043 -1.16071148236903 -1.16499456252535 -1.8504 -0.9973 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J22 compound treatment 0.5063 0.631 0.48 0.9589 1.01 0.93 0.986607143 0.99980870363097 1.00349804493902 1.3969 0.9612 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J23 mock treatment -0.3305 -0.206 -0.16 -0.5959 -0.546 -0.51 -0.417266187 -0.40406462636903 -0.40555564391246 -0.6165 -0.9249 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 J24 mock treatment -0.0145 0.11 0.08 -0.1321 -0.0818 -0.08 0.262773723 0.27597528363097 0.276993645453791 0.1647 0.5506 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K01 compound treatment 0.185 0.31 0.24 0.125 0.175 0.16 0.591194969 0.60439652963097 0.606626781353239 0.5804 0.865 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K02 compound treatment -3.5185 -3.39 -2.59 -6.1907 -6.14 -5.69 -5.349753695 -5.33655213436903 -5.35624426363378 -7.8704 -0.9564 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K03 compound treatment 1.5565 1.68 1.01 0.3207 0.371 0.34 1.907894737 1.92109629763097 1.34874619261302 1.5627 0.9074 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K04 compound treatment 2.4186 2.54 1.16 0.922 0.972 0.9 2.706666667 2.71986822763097 1.5162000266673 2.0672 0.9784 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K05 compound treatment -3.9214 -3.8 -2.9 -6.3394 -6.29 -5.82 -2.232628399 -2.21942683836903 -2.22761662816108 -6.3211 -0.9194 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K06 compound treatment 1.5894 1.71 1.02 1.0461 1.1 0.99 2.032467532 2.04566909263097 1.38002838906067 1.9601 0.9881 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K07 compound treatment -2.8134 -2.69 -2.05 -2.586 -2.54 -2.35 -3.060422961 -3.04722140036903 -3.05846579116733 -4.306 -0.9859 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K08 compound treatment -0.088 0.0366 0.03 0.7936 0.844 0.78 0.620192308 0.63339386863097 0.635731121902843 0.8343 0.8279 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K09 compound treatment -0.5391 -0.414 -0.32 -0.9568 -0.907 -0.84 -0.511627907 -0.49842634636903 -0.500265563113198 -0.956 -0.9308 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K10 compound treatment 1.722 1.85 1.05 5.4907 5.54 1.67 3.018099548 3.03130110863097 1.56520700007425 2.4763 0.9823 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K11 compound treatment 2.1232 2.25 1.12 2.209 2.26 1.33 2.979591837 2.99279339763097 1.55951561480597 2.3169 0.9912 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K12 compound treatment -1.5333 -1.41 -1.07 -2.1885 -2.14 -1.98 -2.715384615 -2.70218305436903 -2.71215423738455 -3.3296 -0.9443 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K13 compound treatment -1.7053 -1.58 -1.21 0.4654 0.516 0.48 0.291139241 0.30434080163097 0.305463833554083 -0.2443 -0.1833 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K14 compound treatment -0.8879 -0.763 -0.58 -1.3397 -1.29 -1.19 -0.497607656 -0.48440609536903 -0.486193576725242 -1.3063 -0.9234 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K15 compound treatment 1.7585 1.88 1.06 2.8089 2.86 1.43 2.627906977 2.64110853763097 1.50263160468263 2.3051 0.9894 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K16 compound treatment 2.0112 2.14 1.1 3.7378 3.79 1.54 5.140939597 5.15414115763097 1.77923153980006 2.555 0.9824 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K17 compound treatment 1.2209 1.35 0.93 1.0472 1.1 0.99 2.075949367 2.08915092763097 1.39041033180497 1.9127 0.9834 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K18 compound treatment 0.3471 0.472 0.36 1.5845 1.63 1.18 1.617021277 1.63022283763097 1.26534473069052 1.6224 0.9164 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K19 compound treatment -0.6703 -0.546 -0.42 0.2023 0.253 0.23 -0.0125 7.015606309696E-4 7.04149422812021E-4 -0.1049 -0.2197 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K20 compound treatment -3.0743 -2.95 -2.25 -2.7692 -2.72 -2.52 -3.582978723 -3.56977716236903 -3.5829498085941 -4.8217 -0.9793 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K21 compound treatment 0.6683 0.793 0.61 0.7419 0.792 0.73 0.70464135 0.71784291063097 0.720491784853876 1.1889 0.9965 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K22 compound treatment 4.5735 4.7 1.35 5.4756 5.53 1.67 3.818181818 3.83138337863097 1.66510702304606 2.708 0.9955 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K23 mock treatment 0.3613 0.486 0.37 0.2162 0.267 0.25 0.215686275 0.22888783563097 0.229732442548111 0.4892 0.9761 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 K24 mock treatment -0.0698 0.0549 0.04 0.0625 0.113 0.1 -0.248175182 -0.23497362136903 -0.235840685122798 -0.0517 -0.1977 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L01 compound treatment 0.7091 0.834 0.64 1.2311 1.28 1.07 1.147435897 1.16063745763097 1.08813037999808 1.6125 0.9758 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L02 compound treatment 0.0914 0.216 0.16 0.2117 0.262 0.24 0.482758621 0.49596018163097 0.497790298110849 0.5227 0.9046 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L03 compound treatment -3.1775 -3.05 -2.33 -4.2314 -4.18 -3.87 -4.391705069 -4.37850350836903 -4.39466039298328 -6.1175 -0.9706 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L04 compound treatment -0.3836 -0.259 -0.2 -0.1346 -0.0843 -0.08 0.533175355 0.54637691563097 0.548393072239013 0.1575 0.2678 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L05 compound treatment 1.6914 1.82 1.04 0.012 0.0623 0.06 -0.015957447 -0.0027558863690304 -0.00276605571981185 0.6341 0.6068 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L06 compound treatment 2.4042 2.53 1.16 2.6508 2.7 1.41 2.976331361 2.98953292163097 1.55902925581861 2.3847 0.993 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L07 compound treatment 2.184 2.31 1.13 1.4118 1.46 1.13 2.419689119 2.43289067963097 1.46409998124277 2.1514 0.9921 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L08 compound treatment -0.9297 -0.805 -0.61 -0.3611 -0.311 -0.29 -0.241935484 -0.22873392336903 -0.22957796234266 -0.6534 -0.9123 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L09 compound treatment -2.7554 -2.63 -2.01 -3.1142 -3.06 -2.84 -3.559556787 -3.54635522636903 -3.55944144454473 -4.8521 -0.9753 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L10 compound treatment 0.2348 0.359 0.27 -0.2553 -0.205 -0.19 -0.374269006 -0.36106744536903 -0.362399801285073 -0.1605 -0.3258 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L11 compound treatment -4.7643 -4.64 -3.54 -6.0 -5.95 -5.51 -4.82010582 -4.80690425936903 -4.82464196297528 -8.0104 -0.9848 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L12 compound treatment 1.0068 1.13 0.86 0.7687 0.819 0.76 0.07826087 0.0914624306309696 0.0917999313170874 0.9877 0.8583 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L13 compound treatment -2.25 -2.13 -1.62 -1.2228 -1.17 -1.09 -1.346666667 -1.33346510636903 -1.338385655552 -2.3359 -0.9871 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L14 compound treatment 1.6409 1.77 1.03 1.8322 1.88 1.25 1.007352941 1.02055450163097 1.02071838894813 1.9075 0.9954 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L15 compound treatment 0.4091 0.534 0.41 1.0366 1.09 0.99 0.995024876 1.00822643663097 1.01194683977112 1.3904 0.9443 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L16 compound treatment -2.4638 -2.34 -1.79 -2.5309 -2.48 -2.3 -2.31827112 -2.30506955936903 -2.31357537484397 -3.6925 -0.9934 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L17 compound treatment 0.1493 0.274 0.21 0.2236 0.274 0.25 -0.163522013 -0.15032045236903 -0.150875141933501 0.18 0.4977 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L18 compound treatment 1.3533 1.48 0.97 0.2143 0.265 0.25 0.188811189 0.20201274963097 0.202758186212248 0.8158 0.8027 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L19 compound treatment 2.2694 2.39 1.14 1.4821 1.53 1.15 1.487951807 1.50115336763097 1.2227235347763 2.0323 0.9996 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L20 compound treatment 0.1798 0.304 0.23 0.2051 0.255 0.24 0.0 0.0132015606309696 0.0132502750128206 0.2784 0.8389 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L21 compound treatment -1.4593 -1.33 -1.02 -1.1611 -1.11 -1.03 -0.460490463 -0.44728890236903 -0.448939419531115 -1.4411 -0.9509 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L22 compound treatment 0.5043 0.629 0.48 0.5249 0.575 0.53 0.987951807 1.00115336763097 1.00484767081265 1.1647 0.9436 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L23 mock treatment 0.5721 0.697 0.53 0.1017 0.152 0.14 -0.213793103 -0.20059154236903 -0.201331734628431 0.272 0.4644 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 L24 mock treatment 0.7584 0.883 0.67 0.2542 0.305 0.28 0.273333333 0.28653489363097 0.287592220913111 0.7179 0.9145 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M01 compound treatment -3.2881 -3.16 -2.41 -2.7476 -2.7 -2.5 -3.769230769 -3.75602920836903 -3.76988913343507 -5.0123 -0.9778 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M02 compound treatment 0.4514 0.576 0.44 0.5782 0.629 0.58 0.048951049 0.0621526096309696 0.0623819556941537 0.6258 0.8549 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M03 compound treatment -0.4 -0.275 -0.21 -0.413 -0.363 -0.34 -0.920863309 -0.90766174836903 -0.91101106306277 -0.8412 -0.8468 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M04 compound treatment 0.9078 1.03 0.79 1.6667 1.72 1.21 1.3515625 1.36476406063097 1.17308877781531 1.8294 0.9842 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M05 compound treatment -1.318 -1.19 -0.91 -1.3102 -1.26 -1.17 -1.42519685 -1.41199528936903 -1.41720561863395 -2.0175 -0.9846 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M06 compound treatment 0.1204 0.245 0.19 2.9912 3.04 1.46 1.92972973 1.94293129063097 1.35440199762958 1.7318 0.8664 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M07 compound treatment 3.7766 3.9 1.3 3.2663 3.32 1.49 3.980392157 3.99359371763097 1.68190368584621 2.5831 0.9946 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M08 compound treatment 2.1202 2.24 1.12 2.1073 2.16 1.31 1.294372294 1.30757385463097 1.15068113743819 2.0688 0.9975 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M09 compound treatment 1.8516 1.98 1.07 1.512 1.56 1.16 1.145833333 1.15903489363097 1.08740499302068 1.9199 0.9994 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M10 compound treatment -1.0671 -0.942 -0.72 -0.5243 -0.474 -0.44 -0.35483871 -0.34163714936903 -0.34289780657571 -0.8666 -0.9527 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M11 compound treatment -2.6056 -2.48 -1.89 -3.0909 -3.04 -2.82 -4.352272727 -4.33907116636903 -4.35508254378007 -5.233 -0.9479 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M12 compound treatment -1.6893 -1.56 -1.19 -1.3365 -1.29 -1.19 -1.708333333 -1.69513177236903 -1.70138688862045 -2.3593 -0.9848 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M13 compound treatment 0.9809 1.11 0.84 -3.0972 -3.05 -2.82 0.163043478 0.17624503863097 0.176895391142405 -1.0397 -0.3524 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M14 compound treatment 1.9068 2.03 1.08 0.5217 0.572 0.53 0.421052632 0.43425419263097 0.435856611098874 1.1837 0.9223 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M15 compound treatment 1.7521 1.88 1.06 1.1384 1.19 1.03 1.371257485 1.38445904563097 1.1805769584133 1.8871 0.9982 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M16 compound treatment 0.6116 0.736 0.56 0.2091 0.259 0.24 0.239884393 0.25308595363097 0.254019852745699 0.6097 0.9214 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M17 compound treatment -0.7231 -0.598 -0.46 -0.4081 -0.358 -0.33 -0.709589041 -0.69638748036903 -0.698957183041559 -0.8584 -0.9557 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M18 compound treatment 3.3866 3.51 1.27 3.3048 3.36 1.5 4.588607595 4.60180915563097 1.73726420748093 2.5996 0.992 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M19 compound treatment -2.418 -2.29 -1.75 0.3563 0.407 0.38 -0.601351351 -0.58814979036903 -0.590320090856566 -1.1338 -0.6015 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M20 compound treatment -0.1944 -0.0698 -0.05 -0.1734 -0.123 -0.11 0.214285714 0.22748727463097 0.228326713411913 0.0353 0.1353 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M21 compound treatment -0.0417 0.083 0.06 -0.416 -0.366 -0.34 -0.651515152 -0.63831359136903 -0.640668998650022 -0.5288 -0.727 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M22 compound treatment -0.039 0.0856 0.07 0.209 0.259 0.24 0.187732342 0.20093390263097 0.201675358215896 0.2928 0.9141 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M23 mock treatment 0.2629 0.388 0.3 -0.5053 -0.455 -0.42 -1.219512195 -1.20631063436903 -1.21076197754854 -0.7716 -0.5865 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 M24 mock treatment -0.2367 -0.112 -0.09 0.6395 0.69 0.64 -0.26 -0.24679843936903 -0.247709137259358 0.1764 0.2555 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N01 compound treatment 1.1143 1.24 0.9 1.5185 1.57 1.17 1.0 1.01320156063097 1.01694032221351 1.7774 0.9943 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N02 compound treatment 1.328 1.45 0.96 0.8672 0.918 0.85 0.523809524 0.53701108463097 0.53899268088055 1.3551 0.9752 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N03 compound treatment -3.0242 -2.9 -2.21 -3.3741 -3.32 -3.08 -3.505555556 -3.49235399536903 -3.50524094645345 -5.0782 -0.9836 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N04 compound treatment 2.4426 2.57 1.17 2.1792 2.23 1.33 1.991869919 2.00507147963097 1.37009094047851 2.2308 0.9977 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N05 compound treatment 3.2328 3.36 1.25 -0.1187 -0.0684 -0.06 3.458646617 3.47184817763097 1.6241079955487 1.6254 0.7917 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N06 compound treatment 3.4598 3.58 1.27 1.5861 1.64 1.19 0.38585209 0.39905365063097 0.400526177437404 1.6513 0.9247 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N07 compound treatment 2.1389 2.26 1.12 -0.1337 -0.0834 -0.08 2.213333333 2.22653489363097 1.42155224803957 1.4248 0.7856 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N08 compound treatment -0.8955 -0.771 -0.59 -0.8864 -0.836 -0.77 -1.598765432 -1.58556387136903 -1.59141467689408 -1.7054 -0.9145 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N09 compound treatment 1.3895 1.51 0.97 1.9179 1.97 1.27 2.119205298 2.13240685863097 1.40048040253601 2.1048 0.9894 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N10 compound treatment -0.0075 0.117 0.09 -0.4938 -0.443 -0.41 0.108761329 0.12196288963097 0.12241293845044 -0.1148 -0.2623 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N11 compound treatment 3.0556 3.18 1.24 1.7734 1.82 1.24 1.841269841 1.85447140163097 1.33100592491285 2.1964 0.9994 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N12 compound treatment -0.844 -0.719 -0.55 -0.876 -0.826 -0.76 -0.623287671 -0.61008611036903 -0.612337356912775 -1.1119 -0.9902 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N13 compound treatment 0.2921 0.417 0.32 -0.0403 0.01 0.01 -0.261904762 -0.24870320136903 -0.249620927921044 0.0449 0.111 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N14 compound treatment -2.3444 -2.22 -1.69 -2.0918 -2.04 -1.89 -2.045454545 -2.03225298436903 -2.03975209380509 -3.247 -0.9972 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N15 compound treatment 1.756 1.88 1.06 1.3811 1.43 1.12 1.309734513 1.32293607363097 1.15679964164964 1.9254 0.9993 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N16 compound treatment -2.1707 -2.05 -1.56 -2.0 -1.95 -1.81 -2.333333333 -2.32013177236903 -2.32869316812088 -3.2882 -0.9861 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N17 compound treatment 5.6816 5.81 1.41 3.6158 3.67 1.53 6.987341772 7.00054333263097 1.88259405871385 2.7829 0.9922 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N18 compound treatment -0.9363 -0.812 -0.62 -0.2552 -0.205 -0.19 -0.35504886 -0.34184729936903 -0.343108732039129 -0.6652 -0.9075 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N19 compound treatment 0.0056 0.13 0.1 -0.2674 -0.217 -0.2 0.17721519 0.19041675063097 0.191119397428599 0.0517 0.1754 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N20 compound treatment 0.7442 0.869 0.66 0.4572 0.508 0.47 0.365740741 0.37894230163097 0.380340616610325 0.8737 0.9737 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N21 compound treatment 1.193 1.32 0.92 1.531 1.58 1.17 1.5 1.51320156063097 1.22687086179706 1.9147 0.9929 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N22 compound treatment -2.2931 -2.17 -1.65 -1.9143 -1.86 -1.73 -1.964566929 -1.95136536836903 -1.9585659986841 -3.0826 -0.9974 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N23 mock treatment -0.0419 0.0828 0.06 -0.0155 0.0348 0.03 0.00591716 0.0191187206309696 0.0191892696125146 0.0662 0.9006 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 N24 mock treatment 0.5071 0.632 0.48 0.1365 0.187 0.17 0.385294118 0.39849567863097 0.399966146494387 0.6091 0.9373 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O01 compound treatment 0.3333 0.458 0.35 0.1047 0.155 0.14 -0.35915493 -0.34595336936903 -0.347229953631239 0.0841 0.164 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O02 compound treatment -0.6883 -0.564 -0.43 -1.6174 -1.57 -1.45 0.547945205 0.56114676563097 0.56321742368266 -0.761 -0.4712 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O03 compound treatment -0.4094 -0.285 -0.22 -0.0829 -0.0326 -0.03 -0.407821229 -0.39461966836903 -0.396075833571631 -0.3716 -0.8206 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O04 compound treatment -1.6477 -1.52 -1.16 -1.9337 -1.88 -1.74 -1.0 -0.98679843936903 -0.990439772187866 -2.2497 -0.9705 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O05 compound treatment 0.0778 0.202 0.15 -0.0156 0.0347 0.03 0.191815857 0.20501741763097 0.205773941578991 0.2265 0.8736 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O06 compound treatment -0.0042 0.12 0.09 -0.0063 0.044 0.04 -0.046666667 -0.0334651063690304 -0.0335885941911081 0.0572 0.5397 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O07 compound treatment -0.1667 -0.042 -0.03 -0.9886 -0.938 -0.87 -1.25625 -1.24304843936903 -1.24763534678304 -1.2404 -0.8157 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O08 compound treatment -1.6788 -1.55 -1.19 -1.5 -1.45 -1.34 -1.211155378 -1.19795381736903 -1.20237432349936 -2.1539 -0.9984 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O09 compound treatment 4.1179 4.24 1.32 2.4765 2.53 1.38 2.603658537 2.61686009763097 1.49834833079325 2.4267 0.9987 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O10 compound treatment -0.8534 -0.729 -0.56 -0.6962 -0.646 -0.6 -0.519230769 -0.50602920836903 -0.507896480032838 -0.9596 -0.9978 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O11 compound treatment -1.6859 -1.56 -1.19 -2.6117 -2.56 -2.37 -2.057522124 -2.04432056336903 -2.0518642027412 -3.2418 -0.9663 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O12 compound treatment -1.0388 -0.914 -0.7 -0.152 -0.102 -0.09 -0.772058824 -0.75885726336903 -0.761657482489446 -0.8968 -0.8648 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O13 compound treatment -0.0055 0.119 0.09 -0.1357 -0.0854 -0.08 -0.058823529 -0.0456219683690304 -0.0457903155857003 -0.0196 -0.1521 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O14 compound treatment -0.1763 -0.0517 -0.04 0.0467 0.097 0.09 0.11023622 0.12343778063097 0.123893271867846 0.1006 0.6367 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O15 compound treatment -1.897 -1.77 -1.35 -2.0132 -1.96 -1.82 -1.379310345 -1.36610878436903 -1.37114979026462 -2.6218 -0.9901 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O16 compound treatment 5.2824 5.41 1.39 4.8245 4.87 1.63 5.47715736 5.49035892063097 1.80174731251342 2.7845 0.9945 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O17 compound treatment -1.2098 -1.09 -0.83 -0.9821 -0.932 -0.86 -0.948598131 -0.93539657036903 -0.938848227865052 -1.5183 -0.9986 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O18 compound treatment 0.2296 0.354 0.27 -0.3514 -0.301 -0.28 -0.634730539 -0.62152897836903 -0.623822449635806 -0.365 -0.4968 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O19 compound treatment -0.1748 -0.0501 -0.04 0.0578 0.108 0.1 0.104575163 0.11777672363097 0.11821132530031 0.104 0.6516 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O20 compound treatment 4.5336 4.66 1.35 2.7431 2.79 1.42 3.426666667 3.43986822763097 1.62018015954582 2.5364 0.997 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O21 compound treatment 1.1209 1.25 0.9 1.7879 1.84 1.24 1.438356164 1.45155772463097 1.2052596164253 1.9301 0.9907 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O22 compound treatment 3.6587 3.78 1.29 2.0405 2.09 1.3 2.186746988 2.19994854863097 1.41571349896203 2.3119 0.9991 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O23 mock treatment -2.8107 -2.69 -2.05 -3.1765 -3.13 -2.89 -2.748815166 -2.73561360536903 -2.74570814869568 -4.4399 -0.9898 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 O24 mock treatment 0.092 0.217 0.17 0.0935 0.144 0.13 -0.037878788 -0.0246772273690304 -0.0247682875028042 0.1581 0.7394 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P01 compound treatment 0.75 0.875 0.67 0.4251 0.475 0.44 0.144444444 0.15764600463097 0.158227725829058 0.7308 0.8967 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P02 compound treatment 0.097 0.222 0.17 0.5732 0.623 0.58 -0.43537415 -0.42217258936903 -0.423730426150638 0.1863 0.2532 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P03 compound treatment -6.6746 -6.55 -5.0 -6.885 -6.83 -6.33 -5.307692308 -5.29449074736903 -5.31402766813042 -9.6077 -0.9948 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P04 compound treatment 0.9719 1.1 0.84 0.896 0.946 0.88 0.729357798 0.74255935863097 0.745299437713629 1.4193 0.9978 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P05 compound treatment 0.0055 0.13 0.1 -1.0149 -0.965 -0.89 -0.919254658 -0.90605309736903 -0.90939647606465 -0.9834 -0.7692 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P06 compound treatment -1.0408 -0.916 -0.7 -1.0122 -0.962 -0.89 -1.1875 -1.17429843936903 -1.17863165603799 -1.5984 -0.9779 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P07 compound treatment 0.5022 0.627 0.48 0.0169 0.0673 0.06 0.72 0.73320156063097 0.735907108997315 0.737 0.8376 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P08 compound treatment 0.6684 0.793 0.61 1.2596 1.31 1.08 0.832740214 0.84594177463097 0.84906333970839 1.4626 0.9747 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P09 compound treatment 0.2167 0.341 0.26 -0.098 -0.0477 -0.04 -0.478527607 -0.46532604636903 -0.467043121443841 -0.1448 -0.2698 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P10 compound treatment 0.5026 0.627 0.48 -1.7801 -1.73 -1.6 0.75308642 0.76628798063097 0.769115619448816 -0.2044 -0.1111 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P11 compound treatment -2.0897 -1.97 -1.5 -1.2707 -1.22 -1.13 -1.35971223 -1.34651066936903 -1.35147935729523 -2.2984 -0.9935 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P12 compound treatment 0.4487 0.573 0.44 -0.0124 0.0379 0.04 0.384057971 0.39725953163097 0.39872543805361 0.5031 0.8484 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P13 compound treatment 0.2181 0.343 0.26 0.0746 0.125 0.12 0.173076923 0.18627848363097 0.18696586002804 0.3257 0.9533 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P14 compound treatment 1.1546 1.28 0.91 0.9742 1.02 0.95 0.802919708 0.81612126863097 0.819132794633702 1.5454 0.9982 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P15 compound treatment 1.486 1.61 1.0 0.7039 0.754 0.7 0.5 0.51320156063097 0.515095298613164 1.2769 0.9654 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P16 compound treatment -0.9064 -0.782 -0.6 1.7664 1.82 1.23 1.222222222 1.23542378263097 1.12091304858656 1.0151 0.5733 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P17 compound treatment 0.017 0.142 0.11 0.5031 0.553 0.51 0.037878788 0.0510803486309696 0.0512688375284454 0.3879 0.7371 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P18 compound treatment 2.6821 2.81 1.2 1.2331 1.28 1.07 0.944827586 0.95802914663097 0.961564319401671 1.8637 0.996 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P19 compound treatment 1.2746 1.4 0.94 -0.1268 -0.0765 -0.07 0.871621622 0.88482318263097 0.888088221939139 1.0168 0.7834 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P20 compound treatment 0.8951 1.02 0.78 0.9641 1.01 0.94 1.020224719 1.03342627963097 1.0272710682788 1.5847 0.9937 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P21 compound treatment 0.2271 0.352 0.27 0.3359 0.386 0.36 0.111940299 0.12514185963097 0.12560363899979 0.434 0.9343 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P22 compound treatment 1.1497 1.27 0.91 1.4252 1.48 1.14 1.190140845 1.20334240563097 1.10710142240751 1.819 0.9953 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P23 mock treatment 0.1835 0.308 0.24 0.2452 0.295 0.27 0.506329114 0.51953067463097 0.521447767342562 0.5948 0.938 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2002 P24 mock treatment 0.5074 0.632 0.48 0.539 0.589 0.55 0.173228346 0.18642990663097 0.187117841786057 0.7015 0.933 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A01 compound treatment 4.6283 4.75 1.36 1.6438 1.69 1.2 2.528301887 2.54150344763097 1.48470398625604 2.3332 0.9963 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A02 compound treatment 0.3678 0.492 0.38 0.0137 0.064 0.06 0.509677419 0.52287897963097 0.524808427746054 0.5542 0.855 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A03 compound treatment -0.7306 -0.606 -0.46 -1.3791 -1.33 -1.23 -1.502702703 -1.48950114236903 -1.49499747188985 -1.8405 -0.9246 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A04 compound treatment 8.5422 8.67 1.5 5.1181 5.17 1.65 11.78709677 11.800298330631 2.02814342939672 2.9885 0.9917 3118598 ChemDiv3_001060 CC1=Nc2ccc(cc2C1(C)C)C(F)(F)F.[O-][N+](=O)c1cc([N+](=O)[O-])c([O-])c(c1)[N+](=O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A05 compound treatment -0.5227 -0.398 -0.3 -0.5874 -0.537 -0.5 2.342995169 2.35619672963097 1.44883454505874 0.374 0.2395 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A06 compound treatment 4.4885 4.61 1.35 5.0855 5.14 1.65 5.54109589 5.55429745063097 1.80580488524351 2.7728 0.993 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A07 compound treatment 1.5642 1.69 1.02 -0.2303 -0.18 -0.17 1.116438356 1.12963991663097 1.07392090831486 1.1105 0.7464 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A08 compound treatment -0.3675 -0.243 -0.19 -0.067 -0.0167 -0.02 0.541935484 0.55513704463097 0.557185526528507 0.2058 0.3503 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A09 compound treatment 0.527 0.652 0.5 2.9458 3.0 1.45 2.904761905 2.91796346563097 1.54817297503878 2.0193 0.9263 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A10 compound treatment 1.7374 1.86 1.05 1.3865 1.44 1.12 1.473251029 1.48645258963097 1.21761341450301 1.9594 0.9982 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A11 compound treatment -0.5342 -0.41 -0.31 -1.1789 -1.13 -1.05 -0.806034483 -0.79283292236903 -0.79575851327483 -1.2432 -0.9208 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A12 compound treatment -1.1942 -1.07 -0.82 -2.0423 -1.99 -1.84 -2.661654135 -2.64845257436903 -2.65822548937723 -3.0708 -0.9203 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A13 compound treatment 1.7772 1.9 1.06 0.7466 0.797 0.74 0.732026144 0.74522770463097 0.747977630036317 1.4702 0.9848 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A14 compound treatment -0.2376 -0.113 -0.09 -0.6545 -0.604 -0.56 -0.3 -0.28679843936903 -0.287856739147385 -0.539 -0.8487 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A15 compound treatment 1.0506 1.18 0.88 2.7102 2.76 1.42 1.401709402 1.41491096263097 1.19193450108574 2.0126 0.9821 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A16 compound treatment -0.465 -0.34 -0.26 -0.6309 -0.581 -0.54 -1.011764706 -0.99856314536903 -1.00224789050831 -1.039 -0.8906 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A17 compound treatment 0.1653 0.29 0.22 1.789 1.84 1.24 2.314465409 2.32766696963097 1.44299529395796 1.6766 0.8754 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A18 compound treatment 0.7435 0.868 0.66 1.2089 1.26 1.06 2.725352113 2.73855367363097 1.51934431305157 1.8717 0.9513 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A19 compound treatment -2.5509 -2.43 -1.85 -2.7639 -2.71 -2.51 -2.875675676 -2.86247411536903 -2.87303677996549 -4.1784 -0.985 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A20 compound treatment 2.8021 2.93 1.21 2.0782 2.13 1.31 2.538961039 2.55216259963097 1.48666531672122 2.3114 0.9963 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A21 compound treatment 0.5429 0.668 0.51 1.1429 1.19 1.03 0.731843575 0.74504513563097 0.747794387348089 1.3229 0.9627 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A22 compound treatment -0.3724 -0.248 -0.19 0.2895 0.34 0.31 0.532544379 0.54574593963097 0.547759767907791 0.3887 0.5895 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A23 mock treatment 0.0962 0.221 0.17 -0.0148 0.0355 0.03 0.212765957 0.22596751763097 0.22680134843685 0.2472 0.8691 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 A24 mock treatment 0.275 0.4 0.3 0.0909 0.141 0.13 0.535087719 0.54828927963097 0.550312492952438 0.5693 0.8859 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B01 compound treatment 0.7429 0.868 0.66 0.1814 0.232 0.21 0.272189349 0.28539090963097 0.286444015558155 0.6714 0.8922 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B02 compound treatment -2.1514 -2.03 -1.55 -2.125 -2.07 -1.92 -2.270588235 -2.25738667436903 -2.26571653774765 -3.3102 -0.9884 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B03 compound treatment 1.3589 1.48 0.97 -0.3551 -0.305 -0.28 0.197628458 0.21083001863097 0.211607991351039 0.5173 0.5027 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B04 compound treatment -2.3842 -2.26 -1.72 -3.4818 -3.43 -3.18 -0.333333333 -0.32013177236903 -0.321313073719511 -3.0155 -0.8309 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B05 compound treatment 4.9154 5.04 1.37 3.8278 3.88 1.55 4.68558952 4.69879108063097 1.74513901655545 2.6949 0.9952 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B06 compound treatment 7.5023 7.63 1.47 1.8984 1.95 1.27 1.895981087 1.90918264763097 1.34562792015694 2.3563 0.9981 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B07 compound treatment 0.4897 0.614 0.47 0.4432 0.493 0.46 0.431111111 0.44431267163097 0.445952206361151 0.792 0.9998 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B08 compound treatment -0.2761 -0.151 -0.12 -0.3418 -0.291 -0.27 -0.551304348 -0.538102787369031 -0.540088412053243 -0.5344 -0.8693 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B09 compound treatment 1.4481 1.57 0.99 2.2127 2.26 1.33 4.061643836 4.07484539663097 1.6899641998211 2.3165 0.9779 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B10 compound treatment 5.698 5.82 1.41 5.1299 5.18 1.65 3.699669967 3.71287152763097 1.65219887540268 2.7205 0.9973 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B11 compound treatment 0.6522 0.777 0.59 0.2201 0.27 0.25 0.760736196 0.77393775663097 0.776793623483331 0.9353 0.9272 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B12 compound treatment 0.9897 1.11 0.85 0.9301 0.98 0.91 2.137931034 2.15113259463097 1.40476255384487 1.8261 0.9732 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B13 compound treatment -3.2367 -3.11 -2.37 -3.1744 -3.12 -2.89 -2.036082474 -2.02288091336903 -2.03034543942073 -4.2135 -0.9896 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B14 compound treatment 3.7106 3.84 1.29 1.853 1.9 1.26 4.317307692 4.33050925263097 1.71392565177293 2.4618 0.9895 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B15 compound treatment -1.6592 -1.53 -1.17 -1.0357 -0.985 -0.91 -0.165775401 -0.15257384036903 -0.153136845041582 -1.2913 -0.8652 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B16 compound treatment -0.1725 -0.0479 -0.04 0.0779 0.128 0.12 -0.688679245 -0.67547768436903 -0.677970228907362 -0.344 -0.4991 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B17 compound treatment 2.178 2.3 1.13 4.0592 4.11 1.57 4.884297521 4.89749908163097 1.76057333461084 2.5768 0.9846 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B18 compound treatment -2.1119 -1.99 -1.52 0.5138 0.564 0.52 0.005089059 0.0182906196309696 0.0183581128807377 -0.5634 -0.3512 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B19 compound treatment 0.5556 0.68 0.52 0.1695 0.22 0.2 1.504587156 1.51778871663097 1.22844036143383 1.1264 0.835 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B20 compound treatment 0.4782 0.603 0.46 0.1779 0.228 0.21 0.327433628 0.34063518863097 0.341892148555233 0.585 0.9576 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B21 compound treatment 0.6203 0.745 0.57 0.5965 0.647 0.6 1.222972973 1.23617453363097 1.12123188847923 1.3213 0.9489 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B22 compound treatment 2.4225 2.55 1.16 1.3154 1.37 1.1 0.54028436 0.55348592063097 0.555528309803013 1.6277 0.9603 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B23 mock treatment 1.5694 1.69 1.02 1.4885 1.54 1.16 0.950943396 0.96414495663097 0.967702697029241 1.8135 0.9971 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 B24 mock treatment 0.3345 0.459 0.35 0.6169 0.667 0.62 0.368770764 0.38197232463097 0.383381820538214 0.7803 0.9668 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C01 compound treatment -0.1989 -0.0743 -0.06 -0.1438 -0.0935 -0.09 0.057142857 0.0703444176309696 0.0706039918523327 -0.0419 -0.3347 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C02 compound treatment 1.0985 1.22 0.89 0.9714 1.02 0.95 1.25 1.26320156063097 1.1325803738467 1.7147 0.9946 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C03 compound treatment 0.7056 0.83 0.63 1.5101 1.56 1.16 0.666666667 0.67986822763097 0.682376973481175 1.4311 0.9607 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C04 compound treatment 3.5146 3.64 1.28 1.2386 1.29 1.07 6.4 6.41320156063097 1.85446988155008 2.4277 0.9732 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C05 compound treatment 0.4488 0.573 0.44 -0.2815 -0.231 -0.21 0.391100703 0.40430226363097 0.405794158067112 0.3634 0.5731 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C06 compound treatment 0.6743 0.799 0.61 2.5135 2.56 1.39 0.986842105 1.00004366563097 1.0037338739599 1.7325 0.9531 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C07 compound treatment 3.3112 3.44 1.26 2.5702 2.62 1.4 2.551912568 2.56511412863097 1.48903436319806 2.3944 0.9977 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C08 compound treatment 1.1324 1.26 0.9 1.6622 1.71 1.21 2.157635468 2.17083702863097 1.40921935829198 2.031 0.9846 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C09 compound treatment -0.4194 -0.295 -0.22 0.9684 1.02 0.94 1.072368421 1.08556998163097 1.05304789063953 1.0227 0.7144 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C10 compound treatment 2.1221 2.25 1.12 1.533 1.58 1.17 2.258865248 2.27206680863097 1.43135356183476 2.1488 0.994 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C11 compound treatment -1.0916 -0.967 -0.74 -0.8898 -0.84 -0.78 -1.211382114 -1.19818055336903 -1.20260189616591 -1.5692 -0.9741 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C12 compound treatment 0.7759 0.901 0.69 0.6148 0.665 0.62 -0.1 -0.0867984393690304 -0.087118729707248 0.702 0.7574 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C13 compound treatment 0.2138 0.338 0.26 0.4897 0.54 0.5 0.141843972 0.15504553263097 0.155617657964633 0.5276 0.9037 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C14 compound treatment -0.5643 -0.44 -0.34 -0.9048 -0.854 -0.79 -1.688622754 -1.67542119336903 -1.68160357665359 -1.6214 -0.8586 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C15 compound treatment 0.5643 0.689 0.53 0.7386 0.789 0.73 1.338129496 1.35133105663097 1.16791551020843 1.3996 0.9492 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C16 compound treatment 1.7845 1.91 1.06 1.0958 1.15 1.01 1.128078818 1.14128037863097 1.07930151843876 1.8221 0.9997 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C17 compound treatment 3.2477 3.37 1.26 1.5244 1.57 1.17 3.574394464 3.58759602463097 1.63792131600873 2.3445 0.9888 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C18 compound treatment -0.8424 -0.718 -0.55 -0.5914 -0.541 -0.5 -0.534246575 -0.52104501436903 -0.522967695065734 -0.9074 -0.9993 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C19 compound treatment -1.1684 -1.04 -0.8 -0.8629 -0.813 -0.75 -0.878980892 -0.86577933136903 -0.868974097967161 -1.396 -0.9982 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C20 compound treatment -1.2538 -1.13 -0.86 -1.5939 -1.54 -1.43 -0.575757576 -0.56255601536903 -0.564631873618772 -1.6487 -0.9358 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C21 compound treatment -0.4567 -0.332 -0.25 -0.7042 -0.654 -0.61 -0.396825397 -0.38362383636903 -0.38503942643254 -0.7182 -0.9438 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C22 compound treatment -1.9873 -1.86 -1.42 -2.0778 -2.03 -1.88 -1.869477912 -1.85627635136903 -1.8631260987231 -2.9803 -0.9925 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C23 mock treatment -0.048 0.0766 0.06 0.0973 0.148 0.14 -0.31147541 -0.29827384936903 -0.299374493951933 -0.0601 -0.1799 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 C24 mock treatment 0.0714 0.196 0.15 0.0909 0.141 0.13 0.063492063 0.0766936236309696 0.0769766267221595 0.2063 0.9682 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D01 compound treatment 4.5732 4.7 1.35 -0.0765 -0.0262 -0.02 -0.798245614 -0.78504405336903 -0.78794090298058 0.3116 0.1991 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D02 compound treatment -0.1017 0.023 0.02 0.8407 0.891 0.83 0.858585859 0.87178741963097 0.875004356358372 0.9916 0.8245 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D03 compound treatment 1.8554 1.98 1.08 1.0432 1.09 0.99 -0.077586207 -0.0643846463690304 -0.0646222287531316 1.1563 0.7896 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D04 compound treatment 0.3151 0.44 0.34 0.0733 0.124 0.11 0.604477612 0.61767917263097 0.619958437932859 0.6178 0.865 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D05 compound treatment 2.2422 2.37 1.14 0.5217 0.572 0.53 0.08 0.0932015606309696 0.0935454787888755 1.0175 0.8077 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D06 compound treatment 3.4721 3.6 1.28 0.8992 0.95 0.88 1.235576923 1.24877848363097 1.12655544676506 1.8945 0.989 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D07 compound treatment -0.5107 -0.386 -0.29 0.2259 0.276 0.26 -0.794117647 -0.78091608636903 -0.783797703587507 -0.475 -0.5425 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D08 compound treatment 2.8438 2.97 1.22 0.4085 0.459 0.42 0.666666667 0.67986822763097 0.682376973481175 1.341 0.9203 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D09 compound treatment 0.6292 0.754 0.58 0.2043 0.255 0.24 1.223021583 1.23622314363097 1.12125252608946 1.1156 0.8701 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D10 compound treatment 1.1484 1.27 0.91 1.7867 1.84 1.24 0.891156463 0.90435802363097 0.907695147424487 1.7631 0.9884 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D11 compound treatment 2.0751 2.2 1.11 4.351 4.4 1.6 1.752808989 1.76601054963097 1.30625882280395 2.3193 0.9891 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D12 compound treatment 1.3265 1.45 0.96 3.0513 3.1 1.47 0.495575221 0.50877678163097 0.510654191969801 1.6944 0.9288 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D13 compound treatment 0.1463 0.271 0.21 0.3554 0.406 0.38 0.165668663 0.17887022363097 0.179530263198965 0.4399 0.9463 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D14 compound treatment 4.8291 4.95 1.37 3.6289 3.68 1.53 2.523809524 2.53701108463097 1.4838742116271 2.5301 0.9989 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D15 compound treatment 0.2822 0.407 0.31 -0.092 -0.0416 -0.04 -1.897590361 -1.88438880036903 -1.89134228398684 -0.935 -0.4877 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D16 compound treatment 0.2048 0.329 0.25 0.5759 0.626 0.58 0.319444444 0.33264600463097 0.333873484089178 0.6727 0.9411 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D17 compound treatment -0.4708 -0.346 -0.26 -1.2542 -1.2 -1.11 -0.365771812 -0.35257025136903 -0.35387125223814 -1.0004 -0.8343 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D18 compound treatment 0.9548 1.08 0.82 0.2983 0.349 0.32 0.307189542 0.32039110263097 0.321573360922358 0.8476 0.9004 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D19 compound treatment 1.0236 1.15 0.87 0.817 0.867 0.8 1.072463768 1.08566532863097 1.05309393056147 1.5719 0.9932 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D20 compound treatment 1.9527 2.08 1.09 1.0432 1.09 0.99 0.408759124 0.42196068463097 0.423517739474092 1.4482 0.9432 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D21 compound treatment 1.3058 1.43 0.95 0.284 0.334 0.31 -0.701612903 -0.68841134236903 -0.69095161271586 0.3297 0.271 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D22 compound treatment 4.1488 4.27 1.33 1.6789 1.73 1.21 1.808139535 1.82134109563097 1.3219024039722 2.2278 0.9991 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D23 mock treatment 1.2624 1.39 0.94 1.6393 1.69 1.2 0.748427673 0.76162923363097 0.76443968145249 1.6773 0.9833 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 D24 mock treatment 0.1806 0.305 0.23 0.0317 0.0821 0.08 0.105263158 0.11846471863097 0.118901859034334 0.247 0.9069 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E01 compound treatment 2.1727 2.3 1.13 2.0805 2.13 1.31 0.869863014 0.88306457463097 0.886323124592612 1.9177 0.9881 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E02 compound treatment 0.6837 0.808 0.62 0.4868 0.537 0.5 0.355421687 0.36862324763097 0.369983484813998 0.8569 0.9799 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E03 compound treatment 0.0394 0.164 0.13 0.512 0.562 0.52 -0.177777778 -0.16457621736903 -0.165183511379233 0.2775 0.4952 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E04 compound treatment 1.6422 1.77 1.03 2.4389 2.49 1.37 2.056338028 2.06953958863097 1.38576064177836 2.1903 0.9917 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E05 compound treatment 1.2009 1.33 0.92 0.9858 1.04 0.96 1.464516129 1.47771768963097 1.21455085627553 1.7879 0.9922 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E06 compound treatment 8.2547 8.38 1.49 4.8553 4.91 1.63 7.710526316 7.72372787663097 1.91280849111668 2.908 0.9946 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E07 compound treatment 1.5593 1.68 1.02 2.7261 2.78 1.42 1.375 1.38820156063097 1.18198708773116 2.0888 0.9906 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E08 compound treatment 0.4752 0.6 0.46 -0.1268 -0.0764 -0.07 0.056521739 0.0697232996309696 0.0699805818975955 0.2638 0.5632 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E09 compound treatment 0.4269 0.552 0.42 0.1019 0.152 0.14 -0.142857143 -0.12965558236903 -0.130134017587805 0.2492 0.5388 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E10 compound treatment 0.7018 0.826 0.63 0.6133 0.664 0.61 0.90625 0.91945156063097 0.922844380288443 1.2517 0.9813 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E11 compound treatment 1.8976 2.02 1.08 1.2683 1.32 1.08 1.906976744 1.92017830463097 1.34850673559959 2.0287 0.9943 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E12 compound treatment 1.1838 1.31 0.92 0.8091 0.859 0.8 0.531531532 0.54473309263097 0.546743183454554 1.305 0.9796 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E13 compound treatment -0.7942 -0.67 -0.51 -2.3756 -2.33 -2.15 -2.571428571 -2.55822701036903 -2.56766698878736 -3.0205 -0.8911 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E14 compound treatment -1.7818 -1.66 -1.26 -1.9385 -1.89 -1.75 -1.247126437 -1.23392487636903 -1.23847811740493 -2.4545 -0.9866 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E15 compound treatment 2.0115 2.14 1.1 1.6437 1.69 1.2 0.642857143 0.65605870363097 0.658479591213789 1.7105 0.9726 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E16 compound treatment 0.4697 0.594 0.45 2.4937 2.54 1.38 1.571428571 1.58463013163097 1.250732632316 1.783 0.9288 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E17 compound treatment -0.0045 0.12 0.09 0.7375 0.788 0.73 0.916083916 0.92928547663097 0.93271458390265 1.0126 0.8526 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E18 compound treatment -0.6437 -0.519 -0.4 -0.4173 -0.367 -0.34 -0.564954683 -0.55175312236903 -0.553789117433698 -0.7446 -0.9785 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E19 compound treatment 0.3064 0.431 0.33 0.3219 0.372 0.34 0.047904192 0.0611057526309696 0.0613312357424113 0.4243 0.8833 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E20 compound treatment -2.144 -2.02 -1.54 -1.8469 -1.8 -1.66 -1.827272727 -1.81407116636903 -1.82076517459834 -2.9014 -0.9977 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E21 compound treatment -1.5049 -1.38 -1.05 -1.7832 -1.73 -1.6 -1.196029777 -1.18282821636903 -1.18719290831774 -2.22 -0.9836 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E22 compound treatment 1.3862 1.51 0.97 1.686 1.74 1.21 1.664179104 1.67738066463097 1.27998112019364 2.0014 0.9936 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E23 mock treatment 1.1627 1.29 0.91 0.8093 0.86 0.8 0.757352941 0.77055450163097 0.773397884112689 1.4323 0.9973 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 E24 mock treatment 0.0669 0.192 0.15 0.1818 0.232 0.21 0.006944444 0.0201460046309696 0.0202203443389631 0.2202 0.8444 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F01 compound treatment -1.7432 -1.62 -1.24 -1.5302 -1.48 -1.37 -0.74556213 -0.73236056936903 -0.735063014437924 -1.9287 -0.9712 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F02 compound treatment 1.0095 1.13 0.86 1.1382 1.19 1.03 0.244635193 0.25783675363097 0.25878818342194 1.2428 0.9077 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F03 compound treatment 0.8912 1.02 0.78 0.331 0.381 0.35 0.384057971 0.39725953163097 0.39872543805361 0.8816 0.9374 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F04 compound treatment -2.1279 -2.0 -1.53 -1.3571 -1.31 -1.21 -1.583815029 -1.57061346836903 -1.57640910620135 -2.4913 -0.9937 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F05 compound treatment 4.1013 4.23 1.32 3.2895 3.34 1.5 2.180952381 2.19415394163097 1.41442933234323 2.4436 0.9988 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F06 compound treatment 4.4575 4.58 1.35 3.4496 3.5 1.51 2.793032787 2.80623434763097 1.53050310248621 2.534 0.9984 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F07 compound treatment -0.301 -0.176 -0.13 -0.3005 -0.25 -0.23 -0.781420765 -0.76821920436903 -0.771053969493626 -0.6566 -0.8044 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F08 compound treatment 3.3131 3.44 1.26 1.9026 1.95 1.27 2.021551724 2.03475328463097 1.37737999941431 2.2553 0.9992 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F09 compound treatment 0.5983 0.723 0.55 0.1786 0.229 0.21 0.392070485 0.40527204563097 0.406767518608467 0.6757 0.9419 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F10 compound treatment 0.1808 0.305 0.23 0.8571 0.907 0.84 0.587155963 0.60035752363097 0.602572871230455 0.9676 0.9129 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F11 compound treatment 1.8165 1.94 1.07 1.4065 1.46 1.13 2.496644295 2.50984585563097 1.47881619547969 2.1229 0.9893 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F12 compound treatment -0.542 -0.417 -0.32 -0.5628 -0.512 -0.47 -0.140350877 -0.12714931636903 -0.127618503347967 -0.5315 -0.9077 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F13 compound treatment 1.3069 1.43 0.95 0.7862 0.837 0.77 0.576388889 0.58959044963097 0.591766066219182 1.339 0.9823 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F14 compound treatment -0.0396 0.085 0.06 0.9706 1.02 0.95 0.718954248 0.73215580863097 0.734857498123074 1.0075 0.8402 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F15 compound treatment 2.6402 2.76 1.19 2.1575 2.21 1.32 1.869230769 1.88243232963097 1.3385414399541 2.2245 0.9987 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F16 compound treatment 0.532 0.657 0.5 -0.257 -0.207 -0.19 -0.081871345 -0.0686697843690304 -0.0689231791146131 0.139 0.2571 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F17 compound treatment 1.1352 1.26 0.9 1.4431 1.49 1.14 1.660287081 1.67348864163097 1.27879094004199 1.9189 0.9903 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F18 compound treatment 2.2674 2.39 1.14 1.8008 1.85 1.24 1.888392857 1.90159441763097 1.34362971494691 2.153 0.9978 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F19 compound treatment -0.6915 -0.567 -0.43 -0.2201 -0.17 -0.16 -1.642553191 -1.62935163036903 -1.63536401479161 -1.2847 -0.7562 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F20 compound treatment -0.7701 -0.645 -0.49 -1.1902 -1.14 -1.06 -1.090909091 -1.07770753036903 -1.08168432202463 -1.5183 -0.9551 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F21 compound treatment 1.2199 1.34 0.93 2.8017 2.85 1.43 2.881818182 2.89501974263097 1.54461789064436 2.2545 0.9795 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F22 compound treatment 1.6254 1.75 1.03 3.3014 3.35 1.5 3.767741935 3.78094349563097 1.65968160623943 2.4167 0.9822 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F23 mock treatment -0.0513 0.0734 0.06 -0.2482 -0.198 -0.18 -0.012121212 0.0010803486309696 0.00108433516841108 -0.0729 -0.3802 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 F24 mock treatment 0.0066 0.131 0.1 0.2895 0.34 0.31 0.365591398 0.37879295863097 0.380190722527606 0.459 0.9115 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G01 compound treatment 0.0612 0.186 0.14 0.2925 0.343 0.32 0.257575758 0.27077731863097 0.271776499717593 0.4221 0.9564 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G02 compound treatment -0.8161 -0.691 -0.53 -0.3684 -0.318 -0.29 -0.195402299 -0.18220073836903 -0.182873067693612 -0.5803 -0.9191 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G03 compound treatment -2.0871 -1.96 -1.5 0.3975 0.448 0.41 -0.788321168 -0.77511960736903 -0.777979835306399 -1.0744 -0.6182 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G04 compound treatment -1.6038 -1.48 -1.13 -1.5556 -1.51 -1.39 -0.540880503 -0.52767894236903 -0.52962610257318 -1.7622 -0.9423 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G05 compound treatment 2.5217 2.65 1.18 0.9095 0.96 0.89 1.23364486 1.24684642063097 1.12574296492125 1.8429 0.9931 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G06 compound treatment 4.0611 4.19 1.32 2.4404 2.49 1.37 2.847826087 2.86102764763097 1.53928204025709 2.4446 0.9978 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G07 compound treatment 2.0863 2.21 1.12 4.1417 4.19 1.58 3.830687831 3.84388939163097 1.6664369067994 2.5183 0.9864 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G08 compound treatment -0.1206 0.00404 0.0 -1.9903 -1.94 -1.8 -1.348101266 -1.33489970536903 -1.33982554829002 -1.8089 -0.8072 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G09 compound treatment -1.8805 -1.76 -1.34 -2.9733 -2.92 -2.71 -2.085365854 -2.07216429336903 -2.07981067741914 -3.537 -0.9646 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G10 compound treatment 0.201 0.326 0.25 -1.0644 -1.01 -0.94 -0.56284153 -0.54963996936903 -0.551668166799386 -0.7172 -0.642 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G11 compound treatment 1.4083 1.53 0.98 1.2185 1.27 1.06 1.172131148 1.18533270863097 1.09918427300809 1.8142 0.9988 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G12 compound treatment -2.497 -2.37 -1.81 -2.3011 -2.25 -2.08 -2.81595092 -2.80274935936903 -2.8130916367968 -3.8727 -0.9826 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G13 compound treatment -0.1533 -0.0287 -0.02 -0.1208 -0.0705 -0.07 0.103703704 0.11690526463097 0.117336650575467 0.0174 0.1281 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G14 compound treatment 0.4502 0.575 0.44 -1.5988 -1.55 -1.43 -0.234939759 -0.22173819836903 -0.222556422787207 -0.703 -0.4638 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G15 compound treatment -0.9213 -0.797 -0.61 -3.1051 -3.05 -2.83 -1.277372263 -1.26417070236903 -1.2688355519305 -2.7167 -0.8599 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G16 compound treatment 0.681 0.806 0.61 0.3713 0.422 0.39 0.436170213 0.44937177363097 0.451029976686324 0.8408 0.9815 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G17 compound treatment -0.6861 -0.561 -0.43 -0.4811 -0.431 -0.4 -0.436893204 -0.42369164336903 -0.425255085531598 -0.7232 -0.9995 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G18 compound treatment -1.3411 -1.22 -0.93 -1.3688 -1.32 -1.22 0.051546392 0.0647479526309696 0.0649868756323257 -1.2033 -0.7839 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G19 compound treatment 0.9451 1.07 0.82 0.3905 0.441 0.41 0.621761658 0.63496321863097 0.637306262878418 1.075 0.9656 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G20 compound treatment 1.9648 2.09 1.09 1.0192 1.07 0.98 1.888235294 1.90143685463097 1.34358812379772 1.9744 0.9913 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G21 compound treatment 1.8228 1.95 1.07 0.7342 0.784 0.73 1.476510067 1.48971162763097 1.21875104062579 1.7404 0.9796 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G22 compound treatment 0.2061 0.331 0.25 0.2214 0.272 0.25 -0.16374269 -0.15054112936903 -0.151096633242047 0.2037 0.5264 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G23 mock treatment -0.0431 0.0815 0.06 0.2283 0.279 0.26 0.058333333 0.0715348936309696 0.0717988607649639 0.2264 0.8232 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 G24 mock treatment 0.1471 0.272 0.21 0.291 0.341 0.32 0.0 0.0132015606309696 0.0132502750128206 0.3099 0.8192 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H01 compound treatment 2.6944 2.82 1.2 2.8071 2.86 1.43 3.918367347 3.93156890763097 1.67559500904549 2.4866 0.9909 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H02 compound treatment 0.738 0.863 0.66 1.1918 1.24 1.05 0.409836066 0.42303762663097 0.424598655440904 1.2334 0.9395 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H03 compound treatment 4.9144 5.04 1.37 1.3681 1.42 1.12 1.777272727 1.79047428763097 1.31324480293569 2.1946 0.9964 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H04 compound treatment 4.7106 4.84 1.36 4.4306 4.48 1.6 1.74522293 1.75842449063097 1.30406969154382 2.4638 0.9958 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H05 compound treatment -2.3468 -2.22 -1.7 -1.9075 -1.86 -1.72 -0.969465649 -0.95626408836903 -0.959792747991433 -2.5261 -0.972 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H06 compound treatment 2.3085 2.43 1.15 1.982 2.03 1.29 1.631016043 1.64421760363097 1.26973783937075 2.1383 0.9988 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H07 compound treatment -3.5215 -3.4 -2.59 -3.6218 -3.57 -3.31 -5.436893204 -5.42369164336903 -5.44370532153503 -6.5488 -0.9523 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H08 compound treatment 2.5455 2.67 1.18 0.195 0.245 0.23 0.569536424 0.58273798463097 0.584888315299891 1.1504 0.8605 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H09 compound treatment 1.9308 2.06 1.09 2.4615 2.51 1.38 2.068027211 2.08122877163097 1.38853847181295 2.2263 0.9942 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H10 compound treatment 4.606 4.73 1.35 8.4124 8.46 1.8 5.375722543 5.38892410363097 1.7951682113868 2.8551 0.9921 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H11 compound treatment 0.7619 0.887 0.68 1.6449 1.7 1.2 1.603448276 1.61664983663097 1.261043179168 1.8125 0.9699 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H12 compound treatment 2.2179 2.34 1.14 3.9561 4.01 1.56 0.785185185 0.79838674563097 0.80133283040675 2.0212 0.966 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H13 compound treatment 2.1921 2.32 1.13 1.5282 1.58 1.17 1.458646617 1.47184817763097 1.21248182729344 2.0278 0.9996 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H14 compound treatment -2.9612 -2.84 -2.16 -1.6154 -1.57 -1.45 -1.939189189 -1.92598762836903 -1.93309461362565 -3.2025 -0.9873 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H15 compound treatment 0.9657 1.09 0.83 0.5833 0.634 0.59 0.052287582 0.0654891426309696 0.0657308006584103 0.8571 0.8401 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H16 compound treatment 1.1637 1.29 0.91 0.7361 0.786 0.73 1.0 1.01320156063097 1.01694032221351 1.534 0.991 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H17 compound treatment -0.1805 -0.0559 -0.04 0.2553 0.306 0.28 -0.879227053 -0.86602549236903 -0.86922116731287 -0.3631 -0.3967 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H18 compound treatment 2.152 2.28 1.13 2.073 2.12 1.3 1.6 1.61320156063097 1.25994387322312 2.1307 0.9981 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H19 compound treatment 3.039 3.16 1.24 0.9865 1.04 0.96 1.780141844 1.79334340463097 1.314056849154 2.0265 0.9917 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H20 compound treatment 2.6495 2.77 1.19 1.4472 1.5 1.14 1.6 1.61320156063097 1.25994387322312 2.0764 0.9992 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H21 compound treatment 2.0753 2.2 1.11 0.8065 0.857 0.79 0.657657658 0.67085921863097 0.673334720812733 1.4896 0.9775 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H22 compound treatment 0.8056 0.93 0.71 2.0194 2.07 1.29 0.947019868 0.96022142863097 0.963764691025728 1.713 0.972 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H23 mock treatment -0.1765 -0.0518 -0.04 0.494 0.544 0.5 -0.125 -0.11179843936903 -0.112210980887265 0.2034 0.3927 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 H24 mock treatment -0.0938 0.0309 0.02 0.1927 0.243 0.22 0.008547009 0.0217485696309696 0.0218288228794553 0.1561 0.6869 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I01 compound treatment 1.0119 1.14 0.86 0.67 0.72 0.67 0.914438503 0.92764006363097 0.931063099251015 1.4205 0.9908 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I02 compound treatment 6.7348 6.86 1.45 5.6622 5.71 1.68 3.709677419 3.72287897963097 1.65331076299206 2.7615 0.9978 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I03 compound treatment 3.2974 3.42 1.26 2.8659 2.92 1.44 1.773972603 1.78717416363097 1.31230889455975 2.3173 0.9984 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I04 compound treatment 1.0357 1.16 0.87 1.2398 1.29 1.07 1.760330579 1.77353213963097 1.30841862175982 1.8768 0.9866 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I05 compound treatment 3.7641 3.89 1.3 2.0034 2.05 1.29 2.31547619 2.32867775063097 1.44320370509032 2.3278 0.9986 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I06 compound treatment -0.9137 -0.789 -0.6 -0.8703 -0.82 -0.76 -1.596059113 -1.58285755236903 -1.58869837144923 -1.7032 -0.9153 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I07 compound treatment 0.1766 0.301 0.23 0.5683 0.619 0.57 0.597765363 0.61096692363097 0.613221420417226 0.8175 0.9396 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I08 compound treatment -1.0172 -0.893 -0.68 -1.4824 -1.43 -1.33 -3.89958159 -3.88638002936903 -3.90072095511721 -3.4109 -0.8168 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I09 compound treatment -0.416 -0.291 -0.22 -0.8971 -0.847 -0.78 -0.327433628 -0.31423206736903 -0.315391598529591 -0.7632 -0.8732 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I10 compound treatment 0.3591 0.484 0.37 0.2678 0.318 0.29 0.571428571 0.58463013163097 0.586787444411631 0.722 0.9585 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I11 compound treatment 2.2074 2.33 1.13 1.7179 1.77 1.22 3.016528926 3.02973048663097 1.56497674859064 2.2634 0.99 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I12 compound treatment -2.7321 -2.61 -1.99 -0.5381 -0.488 -0.45 -2.128834356 -2.11563279536903 -2.12343958024326 -2.6355 -0.895 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I13 compound treatment 0.3607 0.485 0.37 0.7102 0.761 0.7 0.039325843 0.0525274036309696 0.0527212322296974 0.6509 0.8162 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I14 compound treatment 1.642 1.77 1.03 0.7826 0.833 0.77 0.639240506 0.65244206663097 0.654849608652551 1.4199 0.9819 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I15 compound treatment 5.0431 5.17 1.38 2.8519 2.9 1.44 3.201388889 3.21459044963097 1.59103141738051 2.5445 0.9981 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I16 compound treatment 0.0106 0.135 0.1 -0.0422 0.00815 0.01 1.083219645 1.09642120563097 1.05826270398535 0.6749 0.6348 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I17 compound treatment 0.0672 0.192 0.15 0.3621 0.412 0.38 0.225165563 0.23836712363097 0.23924670956826 0.4431 0.9352 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I18 compound treatment 0.4 0.525 0.4 0.2749 0.325 0.3 0.541832669 0.55503422963097 0.557082332136304 0.7266 0.9699 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I19 compound treatment -0.1148 0.00989 0.01 0.4247 0.475 0.44 0.614785992 0.62798755263097 0.630304856341621 0.6222 0.8095 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I20 compound treatment 0.9685 1.09 0.83 0.3439 0.394 0.37 0.183908046 0.19710960663097 0.197836950383147 0.8066 0.8656 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I21 compound treatment 3.3394 3.46 1.26 3.1111 3.16 1.47 2.485915493 2.49911705363097 1.47679923957838 2.4333 0.9975 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I22 compound treatment 1.6418 1.77 1.03 1.0902 1.14 1.01 1.031496063 1.04469762363097 1.0329461447434 1.7773 1.0 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I23 mock treatment 0.0476 0.172 0.13 0.0645 0.115 0.11 0.107692308 0.12089386863097 0.121339972712491 0.2073 0.9963 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 I24 mock treatment -0.5 -0.375 -0.29 -0.2431 -0.193 -0.18 0.080645161 0.0938467216309696 0.0941930204634175 -0.214 -0.6108 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J01 compound treatment 0.146 0.271 0.21 1.32 1.37 1.1 0.278074866 0.29127642663097 0.292351250393685 0.9235 0.7979 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J02 compound treatment 1.0 1.12 0.86 0.8018 0.852 0.79 1.028901734 1.04210329463097 1.03164505713783 1.5467 0.9935 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J03 compound treatment 0.6225 0.747 0.57 0.6035 0.654 0.61 0.45112782 0.46432938063097 0.466042777962163 0.9478 0.9942 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J04 compound treatment -0.4951 -0.371 -0.28 -0.9074 -0.857 -0.79 -0.503703704 -0.49050214336903 -0.4923121194301 -0.9057 -0.9281 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J05 compound treatment -1.7085 -1.58 -1.21 -3.1187 -3.07 -2.84 -3.014925373 -3.00172381236903 -3.0128003149201 -4.0777 -0.9452 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J06 compound treatment -1.1846 -1.06 -0.81 -2.4688 -2.42 -2.24 -1.15942029 -1.14621872936903 -1.15044833058271 -2.4241 -0.9167 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J07 compound treatment 1.6571 1.78 1.04 1.8973 1.95 1.27 1.209944751 1.22314631163097 1.11567074546855 1.9733 0.9965 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J08 compound treatment 2.2576 2.38 1.14 4.0994 4.15 1.58 3.090909091 3.10411065163097 1.57570942513227 2.479 0.9899 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J09 compound treatment 0.5736 0.698 0.53 1.825 1.88 1.25 1.482758621 1.49596018163097 1.22092461932946 1.7334 0.9494 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J10 compound treatment 0.537 0.662 0.5 0.6438 0.694 0.64 0.505617978 0.51881953863097 0.520734007217156 0.9633 0.9939 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J11 compound treatment 0.9712 1.1 0.84 0.3111 0.361 0.33 1.107142857 1.12034441763097 1.06958503054629 1.2936 0.9251 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J12 compound treatment 2.4451 2.57 1.17 0.8268 0.877 0.81 1.923076923 1.93627848363097 1.35268680824761 1.9239 0.9802 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J13 compound treatment -0.0805 0.0442 0.03 1.1741 1.22 1.05 1.12173913 1.13494069063097 1.07637782484025 1.2452 0.8292 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J14 compound treatment 0.7916 0.916 0.7 0.9606 1.01 0.94 0.453125 0.46632656063097 0.468047327650632 1.2143 0.9648 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J15 compound treatment -2.3172 -2.19 -1.67 -3.2488 -3.2 -2.96 -1.235514019 -1.22231245836903 -1.2268228490344 -3.3842 -0.9359 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J16 compound treatment 8.2667 8.39 1.49 5.8834 5.93 1.7 8.886075949 8.89927750963097 1.95396132167423 2.9672 0.9939 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J17 compound treatment -1.0137 -0.889 -0.68 0.2216 0.272 0.25 1.231788079 1.24498963963097 1.12496092837445 0.4031 0.3014 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J18 compound treatment 5.2959 5.42 1.39 2.817 2.87 1.43 3.497695853 3.51089741363097 1.62883766955729 2.5706 0.9976 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J19 compound treatment 4.8767 5.0 1.37 1.8298 1.88 1.25 1.276150628 1.28935218863097 1.14332603276736 2.1718 0.9973 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J20 compound treatment 1.6369 1.76 1.03 1.8122 1.86 1.25 2.429347826 2.44254938663097 1.46597928676178 2.1613 0.9901 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J21 compound treatment 1.3497 1.47 0.96 0.5465 0.597 0.55 1.016908213 1.03010977363097 1.02559009573493 1.4679 0.9706 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J22 compound treatment -3.0374 -2.91 -2.22 -3.7861 -3.74 -3.46 -3.312820513 -3.29961895236903 -3.31179470204755 -5.1925 -0.9835 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J23 mock treatment 0.1259 0.251 0.19 0.2544 0.305 0.28 0.296551724 0.30975328463097 0.310896288871826 0.4528 0.9815 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 J24 mock treatment 0.0635 0.188 0.14 0.237 0.287 0.27 0.263529412 0.27673097263097 0.27775212298187 0.3969 0.9667 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K01 compound treatment -0.1295 -0.00482 0.0 -0.0844 -0.0341 -0.03 -0.135338346 -0.12213678536903 -0.122587475871982 -0.0911 -0.7196 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K02 compound treatment -1.1152 -0.991 -0.76 0.4267 0.477 0.44 0.236641221 0.24984278163097 0.250764713287939 -0.0366 -0.0402 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K03 compound treatment 1.8182 1.94 1.07 0.8961 0.946 0.88 1.484375 1.49757656063097 1.22148526411966 1.828 0.9912 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K04 compound treatment 1.1803 1.3 0.92 0.2353 0.286 0.26 0.156862745 0.17006430563097 0.1706918509459 0.7805 0.8053 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K05 compound treatment 3.5441 3.67 1.28 2.0865 2.14 1.31 2.585034014 2.59823557463097 1.49502355122916 2.3581 0.9976 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K06 compound treatment -0.2397 -0.115 -0.09 -0.6209 -0.571 -0.53 -1.344155844 -1.33095428336903 -1.33586556749662 -1.127 -0.7831 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K07 compound treatment 1.9897 2.11 1.1 1.3378 1.39 1.11 1.963636364 1.97683792463097 1.36303593952473 2.0607 0.9947 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K08 compound treatment -0.6528 -0.528 -0.4 0.9971 1.05 0.97 1.114285714 1.12748727463097 1.07291992602389 0.9467 0.6305 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K09 compound treatment 1.4469 1.57 0.99 -0.2513 -0.201 -0.19 0.56 0.57320156063097 0.575316701445205 0.7956 0.6864 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K10 compound treatment 1.2195 1.34 0.93 1.6087 1.66 1.19 1.183574879 1.19677643963097 1.10422885534061 1.8615 0.9949 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K11 compound treatment 3.0796 3.2 1.24 0.9922 1.04 0.97 2.368 2.38120156063097 1.45387969167177 2.1126 0.9868 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K12 compound treatment 0.7127 0.837 0.64 0.993 1.04 0.97 1.859504132 1.87270569263097 1.33593515488527 1.698 0.9603 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K13 compound treatment 0.1006 0.225 0.17 0.1408 0.191 0.18 -0.036764706 -0.0235631453690304 -0.0236500944876388 0.1878 0.7576 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K14 compound treatment 0.6274 0.752 0.57 0.7169 0.767 0.71 0.388059701 0.40126126163097 0.402741934626195 0.974 0.9759 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K15 compound treatment 1.9035 2.03 1.08 3.6404 3.69 1.53 4.777777778 4.79097933863097 1.75241308877389 2.5231 0.9823 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K16 compound treatment -1.1738 -1.05 -0.8 -0.63 -0.58 -0.54 -0.960526316 -0.94732475536903 -0.950820428430721 -1.3211 -0.9757 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K17 compound treatment 1.8877 2.01 1.08 1.7885 1.84 1.24 2.408163265 2.42136482563097 1.4618449658799 2.1839 0.9924 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K18 compound treatment 1.5777 1.7 1.02 2.4101 2.46 1.37 0.713375796 0.72657735663097 0.729258461371888 1.8002 0.9697 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K19 compound treatment 0.0604 0.185 0.14 0.5727 0.623 0.58 1.032679739 1.04588129963097 1.03353875636546 1.0113 0.8484 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K20 compound treatment -2.0745 -1.95 -1.49 -1.8011 -1.75 -1.62 -1.29015544 -1.27695387936903 -1.281665899457 -2.535 -0.9955 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K21 compound treatment 0.2334 0.358 0.27 0.5174 0.568 0.53 0.178451178 0.19165273863097 0.192359946282659 0.5723 0.9188 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K22 compound treatment 4.7411 4.87 1.36 2.6221 2.67 1.4 1.362790698 1.37599225863097 1.17737176759595 2.2768 0.9972 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K23 mock treatment 0.3805 0.505 0.39 0.25 0.3 0.28 0.0 0.0132015606309696 0.0132502750128206 0.3908 0.8218 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 K24 mock treatment 0.4548 0.579 0.44 1.5197 1.57 1.17 1.610169492 1.62337105263097 1.26317832979235 1.6576 0.934 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L01 compound treatment 2.0299 2.15 1.11 1.5116 1.56 1.16 0.595238095 0.60843965563097 0.610684826679017 1.6627 0.9682 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L02 compound treatment -3.5533 -3.43 -2.62 -4.2018 -4.15 -3.84 -3.451086957 -3.43788539636903 -3.45057135575218 -5.7222 -0.9882 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L03 compound treatment 1.4512 1.58 0.99 0.1481 0.198 0.18 -0.510791367 -0.49758980636903 -0.499425936241112 0.3892 0.3464 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L04 compound treatment -1.0337 -0.909 -0.69 -1.4437 -1.39 -1.29 -0.551282051 -0.538080490369031 -0.540066032776261 -1.4572 -0.9334 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L05 compound treatment 0.4071 0.532 0.41 -0.5634 -0.513 -0.48 -1.259887006 -1.24668544536903 -1.25128577350685 -0.7624 -0.5451 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L06 compound treatment 1.5739 1.7 1.02 1.2 1.25 1.06 0.526315789 0.53951734963097 0.541508194116697 1.5107 0.9657 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L07 compound treatment -0.1097 0.015 0.01 -0.0534 -0.00312 0.0 -0.628099174 -0.61489761336903 -0.617166614585952 -0.3514 -0.5693 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L08 compound treatment 0.6193 0.744 0.57 0.3357 0.386 0.36 0.130434783 0.14363634363097 0.144166368518702 0.6174 0.8997 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L09 compound treatment 0.5138 0.638 0.49 1.3511 1.4 1.11 1.08125 1.09445156063097 1.0573198588616 1.5335 0.9527 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L10 compound treatment -0.0751 0.0495 0.04 0.7407 0.791 0.73 0.532894737 0.54609629763097 0.548111418745348 0.7612 0.8313 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L11 compound treatment 2.3423 2.47 1.15 2.6385 2.69 1.41 2.061403509 2.07460506963097 1.38696674445989 2.2793 0.9962 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L12 compound treatment 0.3306 0.455 0.35 0.4261 0.476 0.44 0.039215686 0.0524172466309696 0.0526106687451679 0.4857 0.8611 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L13 compound treatment 0.8023 0.927 0.71 1.0366 1.09 0.99 0.646153846 0.65935540663097 0.661788459203466 1.3615 0.9835 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L14 compound treatment 0.9417 1.07 0.81 0.0651 0.115 0.11 0.302013423 0.31521498363097 0.316378141798931 0.7141 0.8119 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L15 compound treatment 2.6099 2.73 1.19 1.9394 1.99 1.28 1.202614379 1.21581593963097 1.1125152814705 2.0649 0.9984 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L16 compound treatment 1.1913 1.32 0.92 1.3873 1.44 1.12 0.937931034 0.95113259463097 0.954642318799269 1.7311 0.9961 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L17 compound treatment -1.1095 -0.985 -0.75 -4.942 -4.89 -4.53 -2.735449735 -2.72224817436903 -2.73229339862443 -4.6265 -0.8659 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L18 compound treatment 0.087 0.212 0.16 0.8043 0.855 0.79 0.263157895 0.27635945563097 0.277379235066604 0.7103 0.8317 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L19 compound treatment 3.3667 3.49 1.27 2.1942 2.24 1.33 2.254098361 2.26729992163097 1.43033892591727 2.3247 0.9987 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L20 compound treatment 0.2121 0.337 0.26 0.003 0.0534 0.05 -0.068592058 -0.0553904973690304 -0.0555948909187916 0.1448 0.5412 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L21 compound treatment 0.0542 0.179 0.14 0.0552 0.106 0.1 0.0 0.0132015606309696 0.0132502750128206 0.1429 0.8485 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L22 compound treatment 0.9144 1.04 0.79 1.0343 1.08 0.99 0.263803681 0.27700524163097 0.278027404047425 1.1888 0.9165 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L23 mock treatment 1.7619 1.89 1.06 -1.7419 -1.69 -1.57 1.622641509 1.63584306963097 1.26711408349546 0.4378 0.1924 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 L24 mock treatment 0.4587 0.583 0.45 -0.1 -0.0497 -0.05 -0.02 -0.0067984393690304 -0.00682352593119313 0.2265 0.5061 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M01 compound treatment 0.3983 0.523 0.4 0.2329 0.283 0.26 -0.01754386 -0.0043422993690304 -0.00435832265866163 0.3793 0.7943 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M02 compound treatment 0.3542 0.479 0.37 -1.0197 -0.969 -0.9 -0.440789474 -0.42758791336903 -0.429165732951805 -0.5551 -0.5237 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M03 compound treatment 1.9684 2.09 1.1 2.546 2.6 1.39 1.173913043 1.18711460363097 1.09997296059187 2.0716 0.9933 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M04 compound treatment -5.197 -5.07 -3.87 -5.3255 -5.28 -4.88 -5.086956522 -5.07375496136903 -5.0924773566612 -7.9951 -0.9934 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M05 compound treatment -0.7005 -0.576 -0.44 -0.8095 -0.759 -0.7 -4.032 -4.01879843936903 -4.03362799530035 -2.9884 -0.7257 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M06 compound treatment 4.2036 4.33 1.33 3.5455 3.6 1.52 6.158974359 6.17217591963097 1.84181385129332 2.7106 0.991 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M07 compound treatment -0.2134 -0.0888 -0.07 0.5139 0.564 0.52 1.336134454 1.34933601463097 1.16714256041631 0.9364 0.7312 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M08 compound treatment -0.1361 -0.0114 -0.01 0.9209 0.971 0.9 1.196581197 1.20978275763097 1.1099037458914 1.155 0.8085 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M09 compound treatment 0.7513 0.876 0.67 0.743 0.793 0.73 -0.278481013 -0.26527945236903 -0.266258346069644 0.6563 0.6383 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M10 compound treatment 1.6974 1.82 1.04 0.5935 0.644 0.6 -0.184782609 -0.17158104836903 -0.172214190536255 0.8479 0.6978 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M11 compound treatment 0.9929 1.12 0.85 1.2881 1.34 1.09 1.438596491 1.45179805163097 1.20534579826858 1.8173 0.9904 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M12 compound treatment 0.9121 1.04 0.79 1.4043 1.45 1.13 0.85 0.86320156063097 0.866386815133404 1.609 0.988 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M13 compound treatment 0.9097 1.03 0.79 1.0629 1.11 1.0 0.35 0.36320156063097 0.364541791533061 1.2439 0.9384 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M14 compound treatment -1.4805 -1.36 -1.03 -1.2733 -1.22 -1.13 -1.298136646 -1.28493508536903 -1.28967655648386 -1.9958 -0.9959 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M15 compound treatment 0.6083 0.733 0.56 0.8916 0.942 0.87 0.254901961 0.26810352163097 0.269092836280458 0.9818 0.9172 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M16 compound treatment 1.666 1.79 1.04 1.9 1.95 1.27 0.917525773 0.93072733363097 0.934161761423037 1.87 0.9918 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M17 compound treatment 0.359 0.484 0.37 0.2621 0.312 0.29 -0.246268657 -0.23306709636903 -0.233927124955559 0.2451 0.4676 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M18 compound treatment 1.4604 1.59 0.99 0.4167 0.467 0.43 -0.18907563 -0.17587406936903 -0.176523052986379 0.7205 0.6571 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M19 compound treatment -0.9152 -0.791 -0.6 -2.3333 -2.28 -2.11 -1.670807453 -1.65760589236903 -1.66372253635201 -2.5294 -0.9174 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M20 compound treatment 0.7154 0.84 0.64 0.4086 0.459 0.42 0.623036649 0.63623820963097 0.638585958655388 0.9841 0.9845 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M21 compound treatment -1.5205 -1.4 -1.07 -0.6444 -0.594 -0.55 -1.818181818 -1.80498025736903 -1.81164071971503 -1.9785 -0.9108 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M22 compound treatment -0.2734 -0.149 -0.11 0.1969 0.247 0.23 -0.265822785 -0.25262122436903 -0.253553408610847 -0.0798 -0.2217 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M23 mock treatment -0.015 0.11 0.08 -0.0991 -0.0488 -0.05 0.230088496 0.24329005663097 0.244187808423396 0.1632 0.6228 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 M24 mock treatment 0.5032 0.628 0.48 0.0935 0.144 0.13 0.899082569 0.91228412963097 0.915650501129745 0.8821 0.8466 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N01 compound treatment 0.593 0.718 0.55 0.9306 0.981 0.91 0.0 0.0132015606309696 0.0132502750128206 0.8483 0.7997 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N02 compound treatment 1.697 1.82 1.04 0.9933 1.04 0.97 0.92248062 0.93568218063097 0.939134892042339 1.7032 0.999 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N03 compound treatment -0.0268 0.0979 0.07 -1.1028 -1.05 -0.97 0.729166667 0.74236822763097 0.745107601431218 -0.0894 -0.0727 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N04 compound treatment -2.5829 -2.46 -1.88 -2.574 -2.52 -2.34 -2.914728682 -2.90152712136903 -2.91223389340095 -4.1136 -0.9844 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N05 compound treatment 0.1095 0.234 0.18 1.0 1.05 0.97 1.06741573 1.08061729063097 1.05065102935852 1.2713 0.8811 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N06 compound treatment 2.3285 2.45 1.15 2.0352 2.09 1.3 3.405063291 3.41826485163097 1.61749852330922 2.3475 0.9898 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N07 compound treatment 1.06 1.18 0.88 0.8024 0.853 0.79 0.84469697 0.85789853063097 0.861064216702397 1.4603 0.999 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N08 compound treatment 0.8098 0.934 0.71 1.0125 1.06 0.98 0.139072848 0.15227440863097 0.152836308386274 1.0647 0.8726 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N09 compound treatment 1.6108 1.74 1.03 1.3988 1.45 1.13 1.462962963 1.47616452363097 1.21400423069883 1.9445 0.9977 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N10 compound treatment 3.1799 3.3 1.25 2.4845 2.53 1.38 2.48019802 2.49339958063097 1.47571986643445 2.3716 0.9977 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N11 compound treatment 2.2696 2.39 1.14 1.6579 1.71 1.21 1.488549618 1.50175117863097 1.2229301781696 2.0619 0.9996 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N12 compound treatment 0.9206 1.05 0.8 0.1508 0.201 0.19 2.04137931 2.05458087063097 1.3821779053239 1.366 0.8502 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N13 compound treatment 1.1289 1.25 0.9 0.4216 0.472 0.44 0.683333333 0.69653489363097 0.699105140265393 1.1761 0.963 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N14 compound treatment 1.0202 1.14 0.87 0.6486 0.699 0.65 0.648648649 0.66185020963097 0.664292468144292 1.2567 0.9908 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N15 compound treatment 2.4271 2.55 1.17 2.2283 2.28 1.34 2.140794224 2.15399578463097 1.40541326773005 2.2556 0.997 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N16 compound treatment 0.8715 0.996 0.76 0.839 0.889 0.82 1.03030303 1.04350459063097 1.03234820452933 1.5103 0.9912 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N17 compound treatment -0.6609 -0.536 -0.41 -0.3376 -0.287 -0.27 -0.385026738 -0.37182517736903 -0.373197229823926 -0.6053 -0.9852 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N18 compound treatment 2.0524 2.18 1.11 1.3849 1.44 1.12 2.117346939 2.13054849963097 1.40005292447631 2.0973 0.9939 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N19 compound treatment 2.9638 3.09 1.23 1.6809 1.73 1.21 3.282786885 3.29598844563097 1.6018740850336 2.3334 0.9912 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N20 compound treatment 0.047 0.172 0.13 1.1423 1.19 1.03 1.770334928 1.78353648863097 1.31127492623878 1.4296 0.8535 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N21 compound treatment 1.4696 1.59 0.99 1.1287 1.18 1.03 1.419512195 1.43271375563097 1.19845365202019 1.8597 0.9966 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N22 compound treatment 1.3971 1.52 0.98 1.5166 1.57 1.16 2.768115942 2.78131750263097 1.52643626772801 2.1174 0.983 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N23 mock treatment 0.0196 0.144 0.11 0.1208 0.171 0.16 -0.062176166 -0.0489746053690304 -0.0491553239744771 0.1266 0.6361 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 N24 mock treatment 0.1845 0.309 0.24 0.3462 0.396 0.37 0.506578947 0.51978050763097 0.521698522238124 0.6493 0.9547 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O01 compound treatment 0.1385 0.263 0.2 0.0637 0.114 0.11 0.292592593 0.30579415363097 0.306922548491562 0.3541 0.9277 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O02 compound treatment 0.839 0.964 0.74 0.6164 0.667 0.62 0.791411043 0.80461260363097 0.807581662116635 1.2473 0.9941 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O03 compound treatment 0.499 0.624 0.48 1.0708 1.12 1.0 0.775 0.78820156063097 0.791110061593352 1.3112 0.9613 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O04 compound treatment 6.2257 6.35 1.43 5.5274 5.58 1.68 5.3 5.31320156063097 1.79013923118991 2.8259 0.9957 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O05 compound treatment 4.9751 5.1 1.37 4.2686 4.32 1.59 6.515384615 6.52858617563097 1.86028566941925 2.7856 0.9924 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O06 compound treatment 1.4585 1.58 0.99 0.2212 0.271 0.25 0.975609756 0.98881131663097 0.992460077061911 1.2906 0.9055 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O07 compound treatment 2.6784 2.8 1.2 1.3465 1.4 1.11 2.194690265 2.20789182563097 1.41746706541939 2.1501 0.9946 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O08 compound treatment 1.5566 1.68 1.01 1.1522 1.2 1.04 1.343675418 1.35687697863097 1.1700578894501 1.8605 0.998 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O09 compound treatment 2.6774 2.8 1.2 2.4469 2.5 1.38 1.873188406 1.88638996663097 1.33959735240665 2.2587 0.9982 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O10 compound treatment -1.9891 -1.86 -1.42 -1.2392 -1.19 -1.1 -2.64109589 -2.62789432936903 -2.63759138348282 -2.9798 -0.9333 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O11 compound treatment 2.1862 2.31 1.13 2.187 2.24 1.33 2.1640625 2.17726406063097 1.41066228794155 2.2341 0.9959 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O12 compound treatment 3.1232 3.25 1.24 1.4454 1.5 1.14 1.785714286 1.79891584663097 1.31562970447765 2.1376 0.9983 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O13 compound treatment 0.0447 0.169 0.13 -0.5034 -0.453 -0.42 0.385135135 0.39833669563097 0.399806576839613 0.0632 0.1065 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O14 compound treatment -0.1616 -0.037 -0.03 0.3592 0.409 0.38 0.768211921 0.78141348163097 0.78429693426144 0.6554 0.752 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O15 compound treatment -2.7089 -2.58 -1.97 -3.62 -3.57 -3.31 -2.214814815 -2.20161325436903 -2.20973731119531 -4.3227 -0.974 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O16 compound treatment 0.1845 0.309 0.24 1.3526 1.4 1.11 1.280898876 1.29410043663097 1.14525298635155 1.4395 0.8921 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O17 compound treatment -2.159 -2.03 -1.55 -1.633 -1.58 -1.47 -1.261306533 -1.24810497236903 -1.25271053862848 -2.4657 -0.9961 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O18 compound treatment 1.9969 2.12 1.1 1.9808 2.03 1.28 2.115671642 2.12887320263097 1.39966716451739 2.1853 0.9953 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O19 compound treatment 1.7615 1.89 1.06 0.5733 0.624 0.58 1.367647059 1.38084861963097 1.17921274896661 1.6248 0.9637 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O20 compound treatment 0.6728 0.797 0.61 -0.3594 -0.309 -0.29 0.872093023 0.88529458363097 0.88856136243108 0.6991 0.6274 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O21 compound treatment 0.1489 0.274 0.21 0.5408 0.591 0.55 0.424942263 0.43814382363097 0.439760595020857 0.6904 0.9426 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O22 compound treatment -0.3483 -0.224 -0.17 -0.4769 -0.427 -0.39 -0.412371134 -0.39916957336903 -0.40064252793584 -0.5579 -0.9489 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O23 mock treatment 0.5324 0.657 0.5 0.136 0.186 0.17 0.395522388 0.40872394863097 0.410232159293469 0.6259 0.9337 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 O24 mock treatment 0.199 0.324 0.25 0.2362 0.287 0.27 0.053254438 0.0664559986309696 0.0667012244026866 0.3343 0.907 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P01 compound treatment -4.9511 -4.83 -3.68 -3.9588 -3.91 -3.62 -3.985714286 -3.97251272536903 -3.98717148483097 -6.5179 -0.9991 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P02 compound treatment 2.2131 2.34 1.13 -0.014 0.0363 0.03 1.343949045 1.35715060563097 1.17016335167437 1.3502 0.8281 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P03 compound treatment 1.9908 2.12 1.1 1.5959 1.65 1.19 0.035878565 0.0490801256309696 0.0492612336111635 1.349 0.8331 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P04 compound treatment -0.6533 -0.529 -0.4 -1.4286 -1.38 -1.28 -1.397590361 -1.38438880036903 -1.38949726038649 -1.7719 -0.9184 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P05 compound treatment 0.0707 0.195 0.15 0.0219 0.0722 0.07 -0.044052863 -0.0308513023690304 -0.0309651451309748 0.1068 0.6422 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P06 compound treatment 8.5969 8.72 1.5 4.9106 4.96 1.64 5.744186047 5.75738760763097 1.81825738461022 2.8603 0.9969 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P07 compound treatment 1.8978 2.02 1.08 0.0173 0.0676 0.06 2.069343066 2.08254462663097 1.38884998434372 1.4634 0.8303 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P08 compound treatment 1.4708 1.6 0.99 -0.312 -0.262 -0.24 -0.106109325 -0.0929077643690304 -0.0932505984048624 0.3805 0.3701 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P09 compound treatment 0.4332 0.558 0.43 0.1616 0.212 0.2 0.212871287 0.22607284763097 0.226907067109521 0.4901 0.941 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P10 compound treatment -1.1339 -1.01 -0.77 -0.1355 -0.0852 -0.08 -0.231481481 -0.21827992036903 -0.219085383578154 -0.6167 -0.7665 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P11 compound treatment -1.75 -1.63 -1.24 -1.7618 -1.71 -1.58 -2.341726619 -2.32852505836903 -2.33711742574239 -2.9804 -0.9664 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P12 compound treatment 0.8964 1.02 0.78 3.8794 3.93 1.56 1.328467153 1.34166871363097 1.16416073432004 2.0208 0.9649 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P13 compound treatment 0.148 0.273 0.21 2.7702 2.82 1.43 2.532374101 2.54557566163097 1.48545453392137 1.8018 0.8702 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P14 compound treatment 1.7713 1.9 1.06 0.7778 0.828 0.77 0.644230769 0.65743232963097 0.659858285958565 1.4353 0.9799 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P15 compound treatment 0.8066 0.931 0.71 0.891 0.941 0.87 1.910828025 1.92402958563097 1.34951042509689 1.6927 0.9636 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P16 compound treatment 3.706 3.83 1.29 4.1937 4.24 1.58 3.68877551 3.70197707063097 1.65098372696483 2.6154 0.9948 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P17 compound treatment 0.9238 1.05 0.8 0.0327 0.083 0.08 0.338461538 0.35166309863097 0.352960752063657 0.7101 0.8089 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P18 compound treatment 5.0 5.12 1.37 3.2756 3.33 1.49 3.618705036 3.63190659663097 1.64304869659356 2.6048 0.9974 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P19 compound treatment -0.9386 -0.814 -0.62 -0.9532 -0.903 -0.84 -2.661442006 -2.64824044536903 -2.65801257761121 -2.3759 -0.8323 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P20 compound treatment 1.1598 1.28 0.91 0.5379 0.588 0.54 1.292307692 1.30550925263097 1.14985313536194 1.504 0.9613 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P21 compound treatment -0.4228 -0.298 -0.23 0.6154 0.666 0.62 1.876712329 1.88991388963097 1.34053534613347 0.9985 0.6688 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P22 compound treatment 1.2363 1.36 0.93 0.8302 0.881 0.82 1.055 1.06820156063097 1.04459572016893 1.6126 0.995 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P23 mock treatment 0.2683 0.393 0.3 0.3524 0.403 0.37 0.21 0.22320156063097 0.224025184924965 0.5177 0.98 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2004 P24 mock treatment 0.584 0.709 0.54 0.5385 0.589 0.55 0.1875 0.20070156063097 0.201442158862949 0.7433 0.9363 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A01 compound treatment -1.1215 -0.997 -0.76 -4.3519 -4.3 -3.98 -2.28685259 -2.27365102936903 -2.28204090898529 -4.0564 -0.8718 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A02 compound treatment -1.9826 -1.86 -1.42 -1.9726 -1.92 -1.78 -1.007246377 -0.99404481636903 -0.99771288866103 -2.4223 -0.9749 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A03 compound treatment -1.4417 -1.32 -1.01 -0.4968 -0.446 -0.41 -1.128 -1.11479843936903 -1.11891209822955 -1.465 -0.9392 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A04 compound treatment 2.6381 2.76 1.19 1.8835 1.93 1.26 0.63583815 0.64903971063097 0.651434697798318 1.7932 0.967 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A05 compound treatment -0.7723 -0.648 -0.49 0.1709 0.221 0.2 -0.084745763 -0.0715442023690304 -0.0718082038527076 -0.2086 -0.3864 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A06 compound treatment 3.6118 3.74 1.29 3.9536 4.0 1.56 2.520833333 2.53403489363097 1.48332344879445 2.5022 0.9968 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A07 compound treatment 2.717 2.84 1.2 2.1511 2.2 1.32 1.158119658 1.17132121863097 1.09294103183252 2.0872 0.997 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A08 compound treatment 0.555 0.68 0.52 0.7619 0.812 0.75 0.906344411 0.91954597163097 0.922939139669489 1.2665 0.9753 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A09 compound treatment 0.3394 0.464 0.35 0.8497 0.9 0.83 1.302325581 1.31552714163097 1.15385810063903 1.3518 0.9216 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A10 compound treatment -1.9419 -1.82 -1.39 -0.1087 -0.0584 -0.05 -1.147727273 -1.13452571236903 -1.13871216579806 -1.4893 -0.8296 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A11 compound treatment 0.6875 0.812 0.62 0.3211 0.371 0.34 0.87826087 0.89146243063097 0.894751969077636 1.073 0.94 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A12 compound treatment 1.3163 1.44 0.96 3.4793 3.53 1.52 -0.480769231 -0.46756767036903 -0.469293017142207 1.1563 0.624 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A13 compound treatment 3.1078 3.23 1.24 2.3137 2.36 1.35 1.794701987 1.80790354763097 1.31815461024398 2.2593 0.9994 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A14 compound treatment 1.1618 1.29 0.91 -0.2952 -0.245 -0.23 -2.522875817 -2.50967425636903 -2.51893507283338 -1.0592 -0.394 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A15 compound treatment -0.3074 -0.183 -0.14 0.6332 0.684 0.63 0.410596026 0.42379758663097 0.425361419729175 0.5305 0.6843 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A16 compound treatment 0.4493 0.574 0.44 0.8068 0.857 0.79 0.625899281 0.63910084163097 0.641459153902586 1.0814 0.9738 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A17 compound treatment -1.1181 -0.993 -0.76 -1.8803 -1.83 -1.69 -3.043010753 -3.02980919236903 -3.04098933129794 -3.1717 -0.8902 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A18 compound treatment 4.4534 4.58 1.34 4.3416 4.39 1.6 5.401234568 5.41443612863097 1.79683965971879 2.7358 0.9932 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A19 compound treatment 1.2033 1.33 0.92 1.4583 1.51 1.15 0.751295337 0.76449689763097 0.767317927268006 1.6383 0.9867 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A20 compound treatment 1.1098 1.23 0.89 0.1971 0.247 0.23 0.355311355 0.36851291563097 0.36987274568371 0.8625 0.8668 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A21 compound treatment 1.7645 1.89 1.06 1.4615 1.51 1.15 1.858064516 1.87126607663097 1.33554804767796 2.0446 0.9952 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A22 compound treatment 2.0612 2.19 1.11 1.4532 1.5 1.15 2.013513514 2.02671507463097 1.37541876286251 2.0967 0.9953 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A23 mock treatment 0.1028 0.227 0.17 0.0877 0.138 0.13 0.139344262 0.15254582263097 0.153108723916745 0.2624 0.9925 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 A24 mock treatment 0.1652 0.29 0.22 0.1792 0.23 0.21 0.513043478 0.52624503863097 0.528186907662645 0.5554 0.9092 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B01 compound treatment 1.6 1.72 1.02 0.3659 0.416 0.39 0.759776536 0.77297809663097 0.775830422292634 1.2617 0.9406 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B02 compound treatment 0.4598 0.584 0.45 0.9612 1.01 0.94 0.433884298 0.44708585863097 0.448735626552077 1.0573 0.9355 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B03 compound treatment 1.9906 2.12 1.1 0.981 1.03 0.95 1.563291139 1.57649269963097 1.24807513889799 1.9066 0.9941 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B04 compound treatment 0.4389 0.564 0.43 0.502 0.552 0.51 0.347826087 0.36102764763097 0.362359856691481 0.7528 0.9903 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B05 compound treatment 0.5963 0.721 0.55 0.437 0.487 0.45 0.544401544 0.55760310463097 0.559660686406307 0.9013 0.9956 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B06 compound treatment 2.7561 2.88 1.21 1.4941 1.54 1.16 2.15625 2.16945156063097 1.40890761829209 2.178 0.9963 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B07 compound treatment 0.9968 1.12 0.86 0.2824 0.333 0.31 0.633507853 0.64670941363097 0.649095801892396 1.0467 0.9367 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B08 compound treatment 1.8115 1.94 1.07 2.4138 2.46 1.37 1.74796748 1.76116904063097 1.30486295428291 2.1606 0.9946 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B09 compound treatment 1.2148 1.34 0.93 1.0119 1.06 0.98 1.256097561 1.26929912163097 1.13510630251636 1.7552 0.9962 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B10 compound treatment 0.9494 1.07 0.82 2.8784 2.93 1.44 4.065656566 4.07885812663097 1.69035645421884 2.2821 0.9634 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B11 compound treatment -0.1979 -0.0732 -0.06 -0.0931 -0.0428 -0.04 0.636363636 0.64956519663097 0.651962122866461 0.3213 0.4901 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B12 compound treatment -0.4141 -0.289 -0.22 -0.5399 -0.49 -0.45 -0.033980583 -0.0207790223690304 -0.0208556979423562 -0.4013 -0.7951 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B13 compound treatment 0.8553 0.98 0.75 1.1905 1.24 1.05 1.63030303 1.64350459063097 1.26951504036354 1.7727 0.9788 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B14 compound treatment 0.5722 0.697 0.53 0.5574 0.608 0.56 0.579487179 0.59268873963097 0.594875789055523 0.9754 0.999 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B15 compound treatment 0.4607 0.585 0.45 0.6051 0.655 0.61 1.253658537 1.26686009763097 1.13409743101003 1.263 0.9276 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B16 compound treatment -0.0968 0.0279 0.02 -0.3551 -0.305 -0.28 -0.506097561 -0.49289600036903 -0.494714809875422 -0.4363 -0.7655 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B17 compound treatment 1.3617 1.49 0.97 1.3089 1.36 1.1 1.691780822 1.70498238263097 1.28833233658638 1.9356 0.9931 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B18 compound treatment 3.6353 3.76 1.29 1.5147 1.57 1.16 2.025925926 2.03912748663097 1.37844332632429 2.2121 0.9976 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B19 compound treatment 6.0612 6.19 1.42 3.1572 3.21 1.48 4.977678571 4.99088013163097 1.76752114091894 2.6955 0.9953 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B20 compound treatment -1.2542 -1.13 -0.86 -3.3936 -3.34 -3.1 -3.357142857 -3.34394129636903 -3.35628059758896 -4.2228 -0.9088 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B21 compound treatment 0.7871 0.912 0.7 1.6768 1.73 1.21 1.670886076 1.68408763663097 1.28202474701113 1.8407 0.9711 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B22 compound treatment 3.0079 3.13 1.23 2.97 3.02 1.46 3.360869565 3.37407112563097 1.61194022769575 2.4826 0.9942 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B23 mock treatment -0.2265 -0.102 -0.08 -0.2038 -0.153 -0.14 -0.06006006 -0.0468584993690304 -0.0470314094434554 -0.1541 -0.9135 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 B24 mock treatment 0.4495 0.574 0.44 0.1978 0.248 0.23 0.400809717 0.41401127763097 0.415538998787044 0.6255 0.9682 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C01 compound treatment 0.1893 0.314 0.24 0.2566 0.307 0.28 0.097902098 0.11110365863097 0.111513636375487 0.3668 0.9451 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C02 compound treatment 2.4194 2.54 1.16 -0.2038 -0.153 -0.14 0.823943662 0.83714522263097 0.840234328016307 1.0751 0.7452 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C03 compound treatment -1.2735 -1.15 -0.88 -1.9103 -1.86 -1.72 -2.055555556 -2.04235399536903 -2.04989037801245 -2.684 -0.9527 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C04 compound treatment -0.2821 -0.157 -0.12 0.3273 0.378 0.35 0.865168539 0.87837009963097 0.881611326758279 0.6415 0.671 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C05 compound treatment 2.5361 2.66 1.18 1.3063 1.36 1.1 1.331125828 1.34432738863097 1.16519672411482 1.9863 0.9995 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C06 compound treatment 0.4 0.525 0.4 0.484 0.534 0.49 0.079295154 0.0924967146309696 0.0928380318738663 0.5704 0.8868 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C07 compound treatment -3.0094 -2.88 -2.2 -3.0698 -3.02 -2.8 -3.982638889 -3.96943732836903 -3.98408473947088 -5.1854 -0.9707 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C08 compound treatment -0.4978 -0.373 -0.28 0.381 0.431 0.4 -0.451428571 -0.43822701036903 -0.439844088721908 -0.1878 -0.285 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C09 compound treatment -2.3485 -2.22 -1.7 -4.8136 -4.76 -4.41 -2.608695652 -2.59549409136903 -2.60507158707528 -5.0303 -0.9322 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C10 compound treatment -3.0976 -2.97 -2.27 -4.0962 -4.05 -3.75 -1.27016129 -1.25695972936903 -1.26159797009976 -4.2011 -0.9217 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C11 compound treatment 1.365 1.49 0.97 1.9194 1.97 1.27 0.697841727 0.71104328763097 0.713667070924059 1.7048 0.9742 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C12 compound treatment 6.6364 6.76 1.44 6.2605 6.31 1.71 1.582938389 1.59613994963097 1.25446553600372 2.5469 0.9919 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C13 compound treatment -1.2766 -1.15 -0.88 0.4875 0.538 0.5 -0.193333333 -0.18013177236903 -0.180796467111415 -0.3244 -0.3161 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C14 compound treatment 3.2694 3.39 1.26 2.1572 2.21 1.32 1.759493671 1.77269523163097 1.30817883204816 2.2449 0.9998 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C15 compound treatment -4.7279 -4.6 -3.51 -6.4538 -6.4 -5.93 -4.172588832 -4.15938727136903 -4.17473560672632 -7.8617 -0.9757 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C16 compound treatment 8.087 8.21 1.49 8.0203 8.07 1.78 10.63565891 10.648860470631 2.00228562309993 3.0433 0.9928 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C17 compound treatment -0.6606 -0.536 -0.41 -2.1533 -2.1 -1.95 -1.822857143 -1.80965558236903 -1.81633329688496 -2.409 -0.8942 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C18 compound treatment 0.3187 0.443 0.34 -1.2006 -1.15 -1.07 -0.093220339 -0.0800187783690304 -0.0803140514381534 -0.466 -0.4159 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C19 compound treatment 0.7788 0.903 0.69 1.6154 1.67 1.19 1.623134328 1.63633588863097 1.26726890456909 1.8187 0.9714 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C20 compound treatment 0.1408 0.265 0.2 0.2116 0.262 0.24 -0.976331361 -0.96312980036903 -0.96668379479278 -0.3011 -0.2961 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C21 compound treatment 3.7793 3.9 1.3 0.7255 0.776 0.72 0.98679868 1.00000024063097 1.0036902887196 1.7447 0.9733 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C22 compound treatment -0.016 0.109 0.08 -0.1119 -0.0616 -0.06 -0.136125654 -0.12292409336903 -0.123377689075664 -0.0563 -0.3538 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C23 mock treatment 0.1691 0.294 0.22 -1.8984 -1.85 -1.71 0.312977099 0.32617865963097 0.327382274280864 -0.6696 -0.3812 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 C24 mock treatment -0.0897 0.0349 0.03 0.1528 0.203 0.19 -0.176470588 -0.16326902736903 -0.163871497786432 0.0293 0.117 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D01 compound treatment 1.2283 1.35 0.93 2.0681 2.12 1.3 1.683453237 1.69665479763097 1.28582909832686 2.0326 0.9895 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D02 compound treatment -0.8976 -0.773 -0.59 0.0258 0.0761 0.07 0.116883117 0.13008467763097 0.130564696231514 -0.2245 -0.369 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D03 compound treatment 6.5221 6.65 1.44 6.4028 6.45 1.72 7.051948052 7.06514961263097 1.88547666731647 2.9128 0.994 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D04 compound treatment 0.5115 0.636 0.49 0.5331 0.583 0.54 0.418719212 0.43192077263097 0.433514580668935 0.8424 0.996 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D05 compound treatment 2.878 3.0 1.22 3.2968 3.35 1.5 2.768211921 2.78141348163097 1.52645202442387 2.449 0.9953 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D06 compound treatment 2.4769 2.6 1.17 2.1696 2.22 1.32 2.206422018 2.21962357863097 1.42004275586416 2.2612 0.9969 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D07 compound treatment -1.0734 -0.949 -0.72 -0.7559 -0.706 -0.65 0.791338583 0.80454014363097 0.807508934735815 -0.329 -0.2598 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D08 compound treatment 0.8131 0.938 0.72 0.2747 0.325 0.3 0.1 0.11320156063097 0.113619279732889 0.6525 0.8316 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D09 compound treatment 1.3011 1.43 0.95 3.0349 3.09 1.46 3.18226601 3.19546757063097 1.58843036981772 2.3115 0.9793 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D10 compound treatment 1.766 1.89 1.06 0.8609 0.911 0.84 0.349315068 0.36251662863097 0.363854332101652 1.3083 0.9334 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D11 compound treatment 1.4299 1.55 0.98 2.0463 2.1 1.3 0.727272727 0.74047428763097 0.743206672703222 1.7477 0.9755 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D12 compound treatment -1.2652 -1.14 -0.87 -2.0952 -2.04 -1.89 -1.465608466 -1.45240690536903 -1.45776635540444 -2.4374 -0.9584 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D13 compound treatment 0.2537 0.378 0.29 -0.3043 -0.254 -0.24 -0.079710145 -0.0665085843690304 -0.066754004184603 -0.0077 -0.0203 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D14 compound treatment 2.5936 2.72 1.19 2.5425 2.59 1.39 2.179856115 2.19305767563097 1.41418591320256 2.3052 0.997 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D15 compound treatment -0.3366 -0.212 -0.16 -0.1693 -0.119 -0.11 0.04368932 0.0568908806309696 0.0571008106657865 -0.124 -0.6084 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D16 compound treatment -0.843 -0.718 -0.55 -0.4746 -0.424 -0.39 -0.133333333 -0.12013177236903 -0.120575064279374 -0.6129 -0.8946 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D17 compound treatment 1.085 1.21 0.89 0.5677 0.618 0.57 0.994680851 1.00788241163097 1.01160154530263 1.4265 0.9757 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D18 compound treatment 1.1737 1.3 0.91 1.3333 1.38 1.11 0.857894737 0.87109629763097 0.874310684085571 1.6711 0.9946 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D19 compound treatment 0.9216 1.05 0.8 0.6946 0.745 0.69 0.928571429 0.94177298963097 0.945248176415039 1.405 0.9918 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D20 compound treatment -0.8413 -0.717 -0.55 -0.1203 -0.07 -0.06 0.784722222 0.79792378263097 0.800868159051428 0.1092 0.1124 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D21 compound treatment 0.9535 1.08 0.82 1.1564 1.21 1.04 1.889679715 1.90288127563097 1.34396924782468 1.8511 0.9806 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D22 compound treatment 2.0826 2.21 1.11 1.2826 1.33 1.09 0.76744186 0.78064342063097 0.783524031700003 1.7237 0.9888 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D23 mock treatment 0.456 0.581 0.44 -0.2923 -0.242 -0.22 0.181034483 0.19423604363097 0.194952783800042 0.239 0.448 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 D24 mock treatment 0.3333 0.458 0.35 0.028 0.0783 0.07 -0.120567376 -0.10736581536903 -0.107762000295482 0.1814 0.4866 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E01 compound treatment 0.3096 0.434 0.33 0.0184 0.0687 0.06 -0.462585034 -0.44938347336903 -0.45104171959697 -0.0323 -0.0574 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E02 compound treatment -2.8305 -2.71 -2.06 -2.0055 -1.96 -1.81 -0.373831776 -0.36063021536903 -0.361960957885736 -2.4464 -0.8832 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E03 compound treatment 0.3342 0.459 0.35 0.7165 0.767 0.71 -0.29787234 -0.28467077936903 -0.285721227981558 0.4471 0.5313 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E04 compound treatment 1.3475 1.47 0.96 1.6869 1.74 1.21 1.27480916 1.28801072063097 1.14278030117467 1.9165 0.9955 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E05 compound treatment -0.7511 -0.626 -0.48 -0.6154 -0.565 -0.52 -1.554545455 -1.54134389436903 -1.54703152609174 -1.4713 -0.8646 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E06 compound treatment 2.4199 2.54 1.16 2.5219 2.57 1.39 2.305194805 2.31839636563097 1.44107849710445 2.3059 0.996 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E07 compound treatment -1.4091 -1.28 -0.98 -1.974 -1.92 -1.78 -1.443708609 -1.43050704836903 -1.43578568689843 -2.4233 -0.9736 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E08 compound treatment 5.1852 5.31 1.38 6.4865 6.54 1.72 5.823232323 5.83643388363097 1.82293338924194 2.8474 0.9935 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E09 compound treatment -1.8596 -1.73 -1.32 -3.3612 -3.31 -3.07 -1.988472622 -1.97527106136903 -1.98255990481963 -3.6791 -0.9473 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E10 compound treatment 2.1119 2.24 1.12 1.1 1.15 1.02 1.565217391 1.57841895163097 1.24870558843465 1.954 0.9965 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E11 compound treatment -0.6455 -0.521 -0.4 -1.5929 -1.54 -1.43 -0.495867769 -0.48266620836903 -0.484447269460088 -1.3338 -0.8551 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E12 compound treatment 3.9023 4.03 1.31 4.6863 4.74 1.62 0.266055046 0.27925660663097 0.280287076690541 1.8544 0.8815 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E13 compound treatment 0.6812 0.806 0.61 1.3841 1.43 1.12 0.757142857 0.77034441763097 0.773187024892813 1.4496 0.9693 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E14 compound treatment 5.2533 5.38 1.39 2.7044 2.75 1.42 1.780769231 1.79397079163097 1.3142342170305 2.3782 0.9995 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E15 compound treatment 0.0259 0.151 0.11 0.5816 0.632 0.59 0.365591398 0.37879295863097 0.380190722527606 0.6237 0.8819 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E16 compound treatment 1.2838 1.41 0.95 -0.3422 -0.292 -0.27 -1.005263158 -0.99206159736903 -0.99572235148931 -0.1845 -0.1317 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E17 compound treatment 0.834 0.959 0.73 -0.4943 -0.444 -0.41 3.207865169 3.22106672963097 1.59190758977044 1.1041 0.6136 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E18 compound treatment 2.2796 2.4 1.14 1.9715 2.02 1.28 1.435233161 1.44843472163097 1.2041382930534 2.0967 0.9989 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E19 compound treatment 1.1689 1.29 0.91 1.8363 1.89 1.25 2.177777778 2.19097933863097 1.41372401862403 2.066 0.9851 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E20 compound treatment 2.0 2.12 1.1 0.8871 0.937 0.87 2.697674419 2.71087597963097 1.51467682135981 2.0113 0.9745 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E21 compound treatment 1.6531 1.78 1.04 1.9517 2.0 1.28 1.067073171 1.08027473163097 1.05048485687542 1.9424 0.9951 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E22 compound treatment 1.2083 1.33 0.93 0.6688 0.719 0.67 0.760869565 0.77407112563097 0.776927484621236 1.3671 0.9911 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E23 mock treatment 0.3264 0.451 0.34 0.3546 0.405 0.37 0.218309859 0.23151141963097 0.232365707696906 0.5493 0.9819 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 E24 mock treatment 0.3048 0.429 0.33 0.0 0.0503 0.05 0.66 0.67320156063097 0.675685706165273 0.6062 0.8057 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F01 compound treatment -1.1336 -1.01 -0.77 -0.9114 -0.861 -0.8 -1.230337079 -1.21713551836903 -1.22162680588144 -1.6102 -0.9761 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F02 compound treatment 0.6617 0.786 0.6 0.8357 0.886 0.82 0.575268817 0.58847037763097 0.590641861100633 1.1611 0.9877 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F03 compound treatment -0.4715 -0.347 -0.26 -0.1657 -0.115 -0.11 -0.488188976 -0.47498741536903 -0.476740141351474 -0.4898 -0.8814 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F04 compound treatment 1.0938 1.22 0.89 0.4977 0.548 0.51 2.224852071 2.23805363163097 1.42405517811491 1.6289 0.9286 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F05 compound treatment 1.2037 1.33 0.92 1.8595 1.91 1.26 2.421052632 2.43425419263097 1.46436585463737 2.1044 0.9836 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F06 compound treatment 4.1852 4.31 1.33 2.9178 2.97 1.45 3.56547619 3.57867775063097 1.63687882608277 2.548 0.9963 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F07 compound treatment 3.7821 3.91 1.3 1.1097 1.16 1.02 3.275229358 3.28843091863097 1.60088267153733 2.2641 0.984 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F08 compound treatment 0.2522 0.377 0.29 0.3625 0.413 0.38 -0.281609195 -0.26840763436903 -0.269398071208877 0.2312 0.4211 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F09 compound treatment 3.6126 3.74 1.29 2.597 2.65 1.4 4.12962963 4.14283119063097 1.69653794657879 2.5314 0.9931 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F10 compound treatment 0.7308 0.855 0.65 0.5403 0.591 0.55 0.461538462 0.47474002263097 0.476491835722533 0.9677 0.9917 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F11 compound treatment 1.1509 1.28 0.91 1.0404 1.09 0.99 0.894736842 0.90793840263097 0.911288738191994 1.6223 0.9992 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F12 compound treatment -0.9 -0.775 -0.59 -1.5575 -1.51 -1.4 -3.909090909 -3.89588934836903 -3.91026536395316 -3.405 -0.8119 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F13 compound treatment 0.8023 0.927 0.71 1.0135 1.06 0.98 1.138586957 1.15178851763097 1.08411253295504 1.5994 0.9856 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F14 compound treatment -0.634 -0.509 -0.39 -0.6918 -0.641 -0.59 -0.24691358 -0.23371201936903 -0.23457442775187 -0.7028 -0.94 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F15 compound treatment 1.5422 1.67 1.01 2.109 2.16 1.31 1.069230769 1.08243232963097 1.05153064494876 1.9487 0.993 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F16 compound treatment -1.121 -0.996 -0.76 -0.7612 -0.711 -0.66 -0.211538462 -0.19833690136903 -0.19906877389672 -0.9339 -0.911 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F17 compound treatment 1.6719 1.8 1.04 1.4497 1.5 1.14 1.875912409 1.88911396963097 1.34032260596317 2.0344 0.9944 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F18 compound treatment 3.8356 3.96 1.3 1.8943 1.94 1.27 2.311827957 2.32502951763097 1.44245094765247 2.3162 0.9984 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F19 compound treatment 0.8139 0.939 0.72 0.5899 0.64 0.59 0.950892857 0.96409441763097 0.967651971537946 1.3144 0.9795 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F20 compound treatment 0.0203 0.145 0.11 2.3015 2.35 1.35 2.47804878 2.49125034063097 1.47531330539027 1.6951 0.8463 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F21 compound treatment 1.5322 1.66 1.01 1.5455 1.6 1.17 1.64 1.65320156063097 1.27253576782901 1.9946 0.9956 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F22 compound treatment 4.1849 4.31 1.33 3.0038 3.05 1.46 2.631067961 2.64426952163097 1.5031862210347 2.4775 0.9986 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F23 mock treatment 0.0 0.125 0.1 -0.107 -0.0566 -0.05 -0.078313253 -0.0651116923690304 -0.0653519575871887 -0.0131 -0.1033 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 F24 mock treatment 0.3793 0.504 0.38 -0.084 -0.0337 -0.03 0.048387097 0.0615886576309696 0.0618159226846548 0.2397 0.6134 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G01 compound treatment 0.0763 0.201 0.15 -0.4024 -0.352 -0.33 0.331521739 0.34472329963097 0.345995344877784 0.1 0.2002 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G02 compound treatment 1.4372 1.56 0.99 1.1807 1.23 1.05 1.162337662 1.17553922263097 1.09482829481554 1.8074 0.9991 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G03 compound treatment -0.0365 0.0881 0.07 0.093 0.143 0.13 -0.006535948 0.0066656126309696 0.00669020905619937 0.1193 0.8011 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G04 compound treatment 2.2959 2.42 1.15 1.526 1.58 1.17 1.448863636 1.46206519663097 1.20901324808335 2.0343 0.9998 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G05 compound treatment 4.5979 4.72 1.35 3.9392 3.99 1.56 3.19205298 3.20525454063097 1.58976417778367 2.6012 0.9975 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G06 compound treatment -1.7444 -1.62 -1.24 -2.3202 -2.27 -2.1 -2.004424779 -1.99122321836903 -1.99857092603191 -3.081 -0.9772 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G07 compound treatment -0.6083 -0.484 -0.37 -0.7296 -0.679 -0.63 -0.40625 -0.39304843936903 -0.394498806662458 -0.804 -0.9697 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G08 compound treatment 1.3547 1.48 0.97 1.2034 1.25 1.06 1.189189189 1.20239074963097 1.10668605748143 1.8072 0.9984 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G09 compound treatment 1.1131 1.24 0.9 2.6397 2.69 1.41 2.324503311 2.33770487163097 1.44505997312971 2.1643 0.9805 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G10 compound treatment 0.9852 1.11 0.85 1.0309 1.08 0.99 1.197916667 1.21111822763097 1.11048295175521 1.6997 0.994 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G11 compound treatment 0.5683 0.693 0.53 1.3661 1.42 1.12 1.557251908 1.57045346863097 1.24609295617661 1.6694 0.9514 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G12 compound treatment 8.1565 8.28 1.49 2.9492 3.0 1.45 3.81884058 3.83204214063097 1.66517722556556 2.6585 0.9982 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G13 compound treatment 0.3733 0.498 0.38 0.3013 0.352 0.33 -0.185430464 -0.17222890336903 -0.172864436151785 0.3075 0.5809 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G14 compound treatment 2.3898 2.51 1.16 1.199 1.25 1.06 1.298342541 1.31154410163097 1.15226957371482 1.9449 0.9991 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G15 compound treatment 0.0351 0.16 0.12 -0.1901 -0.14 -0.13 0.419689119 0.43289067963097 0.434488066671545 0.2465 0.525 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G16 compound treatment 1.1974 1.32 0.92 1.4257 1.48 1.14 1.242857143 1.25605870363097 1.12960545921828 1.8404 0.9956 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G17 compound treatment 1.0664 1.19 0.88 1.8128 1.86 1.25 1.493377483 1.50657904363097 1.22459571117508 1.9347 0.989 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G18 compound treatment -3.2773 -3.15 -2.41 -5.0556 -5.01 -4.63 -4.241887906 -4.22868634536903 -4.24429039758034 -6.5153 -0.9682 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G19 compound treatment 3.6982 3.82 1.29 0.8218 0.872 0.81 2.318181818 2.33138337863097 1.44376101586412 2.0467 0.9746 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G20 compound treatment 0.0923 0.217 0.17 -0.0103 0.04 0.04 -0.168421053 -0.15521949236903 -0.155792259622339 0.027 0.1173 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G21 compound treatment 2.7701 2.89 1.21 3.3034 3.35 1.5 2.53125 2.54445156063097 1.48524750527366 2.4188 0.9954 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G22 compound treatment 0.6026 0.727 0.55 0.7741 0.824 0.76 0.233333333 0.24653489363097 0.247444619025084 0.904 0.9265 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G23 mock treatment -0.2598 -0.135 -0.1 -0.1742 -0.124 -0.11 -0.064748201 -0.0515466403690304 -0.0517368499050289 -0.1557 -0.9566 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 G24 mock treatment 0.1875 0.312 0.24 -0.0611 -0.0108 -0.01 0.2109375 0.22413906063097 0.224966144344215 0.2617 0.7982 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H01 compound treatment 3.9171 4.04 1.31 1.5215 1.57 1.17 1.036764706 1.04996626663097 1.03557903680055 2.0275 0.9954 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H02 compound treatment -1.3289 -1.2 -0.92 -2.097 -2.05 -1.9 -0.678899083 -0.66569752236903 -0.668153977647952 -2.0105 -0.9099 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H03 compound treatment -0.5597 -0.435 -0.33 -2.0811 -2.03 -1.88 0.222627737 0.23582929763097 0.236699518870533 -1.1407 -0.5928 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H04 compound treatment 0.1558 0.28 0.21 0.2811 0.331 0.31 0.24691358 0.26011514063097 0.261074977777511 0.4515 0.9896 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H05 compound treatment 4.3103 4.43 1.34 1.3442 1.39 1.11 2.987179487 3.00038104763097 1.56064473149089 2.3129 0.9906 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H06 compound treatment -4.7319 -4.61 -3.52 -3.7988 -3.75 -3.47 -6.423728814 -6.41052725336903 -6.43418240151525 -7.7486 -0.9552 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H07 compound treatment 1.784 1.91 1.06 1.0785 1.13 1.01 1.550802139 1.56400369963097 1.24396662944406 1.9129 0.9958 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H08 compound treatment 3.3459 3.47 1.26 1.3975 1.45 1.13 3.483870968 3.49707252863097 1.62717143995803 2.3204 0.9878 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H09 compound treatment 1.6534 1.78 1.04 0.9688 1.02 0.94 2.08125 2.09445156063097 1.39165795291429 1.9462 0.9855 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H10 compound treatment -1.527 -1.4 -1.07 -1.4493 -1.4 -1.3 -1.333333333 -1.32013177236903 -1.3250031209202 -2.1307 -0.9957 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H11 compound treatment -1.8407 -1.72 -1.31 -0.7477 -0.697 -0.65 0.210526316 0.22372787663097 0.224553443055847 -0.9993 -0.6764 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H12 compound treatment -0.7959 -0.671 -0.51 -1.2254 -1.18 -1.09 -0.685483871 -0.67228231036903 -0.674763063826479 -1.3135 -0.9525 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H13 compound treatment 8.5627 8.69 1.5 6.2426 6.29 1.71 5.07027027 5.08347183063097 1.77422881217026 2.8778 0.9974 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H14 compound treatment 0.8767 1.0 0.76 1.5405 1.59 1.17 0.208722741 0.22192430163097 0.222743212778967 1.2463 0.8798 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H15 compound treatment 0.5556 0.68 0.52 0.8759 0.926 0.86 0.62962963 0.64283119063097 0.645203268066471 1.1673 0.9792 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H16 compound treatment -2.1324 -2.01 -1.53 -1.6833 -1.63 -1.51 -1.18226601 -1.16906444936903 -1.17337835236785 -2.435 -0.9932 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H17 compound treatment 0.3502 0.475 0.36 0.2174 0.268 0.25 -0.407608696 -0.39440713536903 -0.39586251631483 0.1238 0.2094 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H18 compound treatment 2.3668 2.49 1.16 0.7912 0.841 0.78 1.544186047 1.55738760763097 1.24177531178895 1.8348 0.9825 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H19 compound treatment 1.553 1.68 1.01 0.6294 0.68 0.63 0.049723757 0.0629253176309696 0.0631575150231461 0.9851 0.8244 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H20 compound treatment 2.3291 2.45 1.15 0.9128 0.963 0.89 1.37012987 1.38333143063097 1.18015129273496 1.8612 0.9928 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H21 compound treatment 1.1959 1.32 0.92 0.6636 0.714 0.66 1.162251656 1.17545321663097 1.09478988055793 1.5457 0.9806 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H22 compound treatment -0.1778 -0.0531 -0.04 0.0902 0.14 0.13 -0.657627119 -0.64442555836903 -0.646803519096741 -0.3217 -0.4867 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H23 mock treatment 0.2578 0.382 0.29 0.5063 0.557 0.52 0.469194313 0.48239587363097 0.484175937174084 0.7456 0.9746 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 H24 mock treatment -0.0825 0.0422 0.03 -0.1855 -0.135 -0.13 -0.25308642 -0.23988485936903 -0.240770045822832 -0.1927 -0.7052 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I01 compound treatment -4.4709 -4.35 -3.32 -4.7021 -4.65 -4.31 -2.811188811 -2.79798725036903 -2.80831195538981 -6.0231 -0.9844 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I02 compound treatment -0.2444 -0.12 -0.09 -0.093 -0.0427 -0.04 0.850515464 0.86371702463097 0.866904181219894 0.4249 0.4869 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I03 compound treatment 1.6825 1.81 1.04 4.7186 4.77 1.63 1.300813008 1.31401456863097 1.15325544359032 2.2054 0.9808 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I04 compound treatment -0.6453 -0.521 -0.4 -0.4378 -0.387 -0.36 -0.096774194 -0.0835726333690304 -0.0838810203308478 -0.485 -0.895 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I05 compound treatment 0.1891 0.314 0.24 0.4268 0.477 0.44 0.364285714 0.37748727463097 0.378880220492016 0.612 0.9725 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I06 compound treatment 1.6749 1.8 1.04 2.3431 2.39 1.36 4.116751269 4.12995282963097 1.69530434431273 2.3631 0.9813 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I07 compound treatment 1.2087 1.33 0.93 0.4207 0.471 0.44 0.387096774 0.40029833463097 0.401775454380114 1.0179 0.9263 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I08 compound treatment 2.4365 2.56 1.17 0.7988 0.849 0.79 3.052785924 3.06598748463097 1.57025183504967 2.034 0.9648 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I09 compound treatment 1.7563 1.88 1.06 1.75 1.8 1.23 1.255474453 1.26867601363097 1.1348487514891 1.9751 0.9981 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I10 compound treatment 0.26 0.385 0.29 -0.1057 -0.0554 -0.05 0.352517986 0.36571954663097 0.367069069020251 0.3518 0.7441 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I11 compound treatment 0.8199 0.945 0.72 -0.0551 -0.0048 0.0 1.5 1.51320156063097 1.22687086179706 1.1219 0.7884 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I12 compound treatment 5.0408 5.17 1.38 3.866 3.92 1.56 2.424242424 2.43744398463097 1.46498709984004 2.539 0.9988 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I13 compound treatment 1.9193 2.04 1.09 2.1844 2.23 1.33 1.80794702 1.82114858063097 1.32184893910134 2.1572 0.996 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I14 compound treatment 1.1091 1.23 0.89 1.596 1.65 1.19 0.920187793 0.93338935363097 0.936833604402486 1.7433 0.9918 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I15 compound treatment 0.8845 1.01 0.77 0.8839 0.934 0.87 0.345679012 0.35888057263097 0.360204858883387 1.152 0.9498 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I16 compound treatment -1.2429 -1.12 -0.85 1.1579 1.21 1.04 1.270491803 1.28369336363097 1.14101992850229 0.7667 0.4346 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I17 compound treatment 0.3133 0.438 0.33 0.6197 0.67 0.62 1.29558011 1.30878167063097 1.15116489753994 1.2157 0.9007 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I18 compound treatment 5.3814 5.51 1.39 3.4276 3.48 1.51 8.388601036 8.40180259663097 1.93758369453896 2.7955 0.9897 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I19 compound treatment 1.0788 1.2 0.88 0.8581 0.908 0.84 1.129032258 1.14223381863097 1.07973983642311 1.62 0.9939 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I20 compound treatment 4.089 4.21 1.32 3.4589 3.51 1.51 3.208163265 3.22136482563097 1.59194786191039 2.5566 0.9971 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I21 compound treatment 2.2125 2.34 1.13 2.16 2.21 1.32 2.829787234 2.84298879463097 1.53641641980469 2.3059 0.9925 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I22 compound treatment -0.3546 -0.23 -0.18 0.1641 0.214 0.2 0.255639098 0.26884065863097 0.269832693350781 0.1691 0.4471 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I23 mock treatment 0.1257 0.25 0.19 0.31 0.36 0.33 0.341317365 0.35451892563097 0.355827117200084 0.5084 0.9704 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 I24 mock treatment 0.3481 0.473 0.36 0.1438 0.194 0.18 0.397163121 0.41036468163097 0.411878946675682 0.5499 0.9541 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J01 compound treatment 1.381 1.51 0.97 1.4702 1.52 1.15 1.251121076 1.26432263663097 1.13304572088393 1.8797 0.9973 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J02 compound treatment 2.0932 2.22 1.12 1.3833 1.43 1.12 0.961077844 0.97427940463097 0.977874541620714 1.8571 0.9981 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J03 compound treatment 1.9585 2.08 1.09 0.6897 0.74 0.69 1.059259259 1.07246081963097 1.04668058495181 1.6314 0.9817 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J04 compound treatment 1.5421 1.67 1.01 1.3536 1.4 1.11 2.321428571 2.33463013163097 1.44442871864566 2.06 0.9881 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J05 compound treatment 1.788 1.91 1.06 1.4526 1.5 1.14 3.227941176 3.24114273663097 1.59460865414212 2.1952 0.9834 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J06 compound treatment 3.3207 3.45 1.26 3.9737 4.02 1.57 1.062240664 1.07544222463097 1.04813523753131 2.2379 0.9868 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J07 compound treatment 2.5683 2.69 1.18 1.1044 1.15 1.02 2.74375 2.75695156063097 1.52241301364271 2.1501 0.986 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J08 compound treatment 0.7889 0.914 0.7 0.7026 0.753 0.7 0.132596685 0.14579824563097 0.146336248039125 0.8895 0.8924 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J09 compound treatment 0.7303 0.855 0.65 0.8971 0.947 0.88 1.111731844 1.12493340463097 1.07172994146004 1.5019 0.981 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J10 compound treatment 2.1731 2.3 1.13 2.0332 2.08 1.3 1.919847328 1.93304888863097 1.35185163754314 2.1807 0.9972 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J11 compound treatment 0.5763 0.701 0.53 0.6612 0.711 0.66 0.650793651 0.66399521163097 0.666445385302917 1.0739 0.9953 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J12 compound treatment 4.2849 4.41 1.33 4.3885 4.44 1.6 3.806451613 3.81965317363097 1.66385415865034 2.6552 0.9957 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J13 compound treatment -0.3491 -0.224 -0.17 -0.2973 -0.247 -0.23 -1.039548023 -1.02634646236903 -1.03013372925943 -0.8257 -0.7723 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J14 compound treatment 0.7411 0.866 0.66 1.472 1.52 1.15 1.044303797 1.05750535763097 1.03932479559887 1.646 0.9765 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J15 compound treatment 2.2 2.32 1.13 1.7457 1.8 1.23 2.48255814 2.49575970063097 1.47616580400342 2.2157 0.9937 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J16 compound treatment -0.125 -3.55E-4 0.0 0.1611 0.211 0.2 1.75 1.76320156063097 1.30544949605111 0.8666 0.6565 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J17 compound treatment 2.4735 2.6 1.17 1.4025 1.45 1.13 2.94047619 2.95367775063097 1.55363396898666 2.2249 0.9891 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J18 compound treatment 3.1286 3.25 1.24 3.6052 3.66 1.53 2.46685879 2.48006035063097 1.47318930231346 2.4525 0.9962 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J19 compound treatment 3.8785 4.0 1.31 1.4071 1.46 1.13 3.728915663 3.74211722363097 1.655436703613 2.363 0.9875 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J20 compound treatment 0.7233 0.848 0.65 0.7021 0.752 0.7 0.289915966 0.30311752663097 0.304236044611593 0.9515 0.9531 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J21 compound treatment 3.8081 3.93 1.3 3.6358 3.69 1.53 3.085365854 3.09856741463097 1.57492145195916 2.5461 0.9967 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J22 compound treatment 4.02 4.14 1.32 3.1814 3.23 1.48 3.0472103 3.06041186063097 1.56944605330138 2.5224 0.9974 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J23 mock treatment -0.0923 0.0323 0.02 0.1103 0.161 0.15 -0.012987013 2.145476309696E-4 2.15339321854673E-4 0.1002 0.6649 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 J24 mock treatment 0.4025 0.527 0.4 0.6952 0.746 0.69 0.53030303 0.54350459063097 0.545510148224188 0.9458 0.9776 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K01 compound treatment 0.1827 0.307 0.23 -0.0182 0.0321 0.03 0.14379085 0.15699241063097 0.157571720036347 0.2435 0.8572 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K02 compound treatment 0.2621 0.387 0.3 0.2628 0.313 0.29 0.645299145 0.65850070563097 0.660930604316433 0.7193 0.9226 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K03 compound treatment 0.7262 0.851 0.65 0.7026 0.753 0.7 0.82460733 0.83780889063097 0.840900444982552 1.2629 0.9938 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K04 compound treatment 2.2158 2.34 1.14 -2.2792 -2.23 -2.06 0.007407407 0.0206089676309696 0.0206850156942853 -0.5242 -0.2225 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K05 compound treatment 6.0287 6.15 1.42 4.3333 4.38 1.6 4.931216931 4.94441849163097 1.76408773425657 2.7602 0.9962 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K06 compound treatment 0.9163 1.04 0.79 -0.8743 -0.824 -0.76 -1.180722892 -1.16752133136903 -1.17182954018959 -0.6585 -0.4094 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K07 compound treatment -3.1118 -2.99 -2.28 -3.1861 -3.14 -2.9 -4.042780749 -4.02957918836903 -4.04444852577302 -5.3276 -0.9729 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K08 compound treatment 4.2211 4.35 1.33 3.9116 3.96 1.56 1.831578947 1.84478050763097 1.32836294054617 2.4357 0.997 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K09 compound treatment 2.1959 2.32 1.13 1.3873 1.44 1.12 2.31292517 2.32612673063097 1.44267749651468 2.1354 0.9928 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K10 compound treatment 1.8898 2.01 1.08 2.1647 2.22 1.32 0.653571429 0.66677298963097 0.669233413434851 1.7752 0.967 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K11 compound treatment 0.6917 0.816 0.62 0.3922 0.443 0.41 0.683453237 0.69665479763097 0.699225486716812 1.0 0.9782 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K12 compound treatment 6.6504 6.78 1.44 3.1575 3.21 1.48 4.09375 4.10695156063097 1.69308762023314 2.6648 0.9974 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K13 compound treatment 0.1826 0.307 0.23 0.3455 0.396 0.37 -0.048275862 -0.0350743013690304 -0.0352037271966132 0.3266 0.7483 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K14 compound treatment 1.2439 1.37 0.94 1.3772 1.43 1.12 1.546610169 1.55981172963097 1.24257940483924 1.9043 0.9935 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K15 compound treatment 2.3783 2.5 1.16 2.046 2.1 1.3 1.613636364 1.62683792463097 1.264275772957 2.1489 0.9988 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K16 compound treatment 0.9365 1.06 0.81 0.8671 0.917 0.85 2.207407407 2.22060896763097 1.42025832918316 1.778 0.965 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K17 compound treatment -0.2711 -0.147 -0.11 0.1887 0.239 0.22 0.388461538 0.40166309863097 0.403145254423692 0.296 0.6254 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K18 compound treatment 2.1371 2.26 1.12 2.9272 2.98 1.45 3.354609929 3.36781148963097 1.61114494830589 2.4156 0.9896 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K19 compound treatment -1.2404 -1.12 -0.85 -0.2581 -0.208 -0.19 0.076923077 0.0901246376309696 0.0904572017977726 -0.5504 -0.6272 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K20 compound treatment 0.1878 0.312 0.24 -0.3243 -0.274 -0.25 0.037190083 0.0503916436309696 0.050577591174488 0.0203 0.0578 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K21 compound treatment 2.586 2.71 1.19 1.3582 1.41 1.11 0.914438503 0.92764006363097 0.931063099251015 1.8652 0.9951 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K22 compound treatment 0.7553 0.88 0.67 1.3191 1.37 1.1 1.070063694 1.08326525463097 1.05193382731945 1.6304 0.9799 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K23 mock treatment 0.6358 0.76 0.58 0.538 0.588 0.54 0.192090395 0.20529195563097 0.206049492637169 0.7685 0.9347 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 K24 mock treatment 0.1429 0.268 0.2 0.1905 0.241 0.22 0.037878788 0.0510803486309696 0.0512688375284454 0.2762 0.9008 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L01 compound treatment 0.1912 0.316 0.24 1.0819 1.13 1.01 0.261111111 0.27431267163097 0.275324898337034 0.8805 0.8205 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L02 compound treatment -2.3349 -2.21 -1.69 -1.7 -1.65 -1.53 -0.95483871 -0.94163714936903 -0.945111834896122 -2.4014 -0.9746 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L03 compound treatment 6.0593 6.18 1.42 3.8222 3.87 1.55 4.127516779 4.14071833963097 1.69633592791423 2.696 0.9974 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L04 compound treatment 0.8981 1.02 0.78 0.8452 0.896 0.83 0.568181818 0.58138337863097 0.583528710739812 1.2663 0.9896 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L05 compound treatment 2.811 2.94 1.21 1.4815 1.53 1.15 1.517766497 1.53096805763097 1.23292077956442 2.0777 0.9996 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L06 compound treatment 1.8125 1.94 1.07 0.689 0.739 0.68 0.258536585 0.27173814563097 0.272740872214575 1.1689 0.9012 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L07 compound treatment 2.7238 2.85 1.2 2.4076 2.46 1.37 2.467065868 2.48026742863097 1.47322871920023 2.3351 0.9966 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L08 compound treatment 0.3134 0.438 0.33 0.2931 0.343 0.32 0.565400844 0.57860240463097 0.580737474814488 0.7119 0.9598 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L09 compound treatment 1.1796 1.3 0.92 -2.8327 -2.78 -2.58 -2.52233677 -2.50913520936903 -2.51839403672451 -2.4124 -0.6489 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L10 compound treatment 1.1903 1.31 0.92 1.3176 1.37 1.1 2.746192893 2.75939445363097 1.52281847003463 2.0453 0.9778 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L11 compound treatment -0.1185 0.00616 0.0 -0.4274 -0.377 -0.35 -0.919117647 -0.90591608636903 -0.909258959487593 -0.7238 -0.7431 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L12 compound treatment 1.3729 1.5 0.97 0.9929 1.04 0.97 0.654545455 0.66774701563097 0.670211033636765 1.5048 0.9872 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L13 compound treatment -1.4495 -1.32 -1.01 -0.224 -0.174 -0.16 -0.476510067 -0.46330850636903 -0.465018136626012 -0.945 -0.8405 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L14 compound treatment 1.9689 2.09 1.1 0.9701 1.02 0.94 1.283185841 1.29638740163097 1.14617847875717 1.8399 0.9968 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L15 compound treatment 1.3889 1.51 0.97 0.6954 0.746 0.69 1.116129032 1.12933059263097 1.07377718717996 1.5811 0.9845 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L16 compound treatment -3.3202 -3.2 -2.44 -3.3184 -3.27 -3.03 -2.296875 -2.28367343936903 -2.29210030215126 -4.4784 -0.9926 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L17 compound treatment 1.076 1.2 0.88 -0.2646 -0.214 -0.2 0.477987421 0.49118898163097 0.493001492157645 0.6805 0.6597 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L18 compound treatment 1.5602 1.68 1.02 0.2813 0.332 0.31 -0.722222222 -0.70902066136903 -0.711636981075744 0.3526 0.276 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L19 compound treatment 1.9032 2.03 1.08 1.3077 1.36 1.1 1.340659341 1.35386090163097 1.16889393311986 1.9338 0.9994 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L20 compound treatment -1.2645 -1.14 -0.87 -0.858 -0.808 -0.75 -0.125874126 -0.11267256536903 -0.113088332453465 -0.9993 -0.8669 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L21 compound treatment 3.6875 3.81 1.29 1.8679 1.92 1.26 2.369565217 2.38276677763097 1.45419327858856 2.3129 0.998 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L22 compound treatment 1.3352 1.46 0.96 1.4224 1.47 1.14 -0.390243902 -0.37704234136903 -0.378433645405339 0.9914 0.6461 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L23 mock treatment 0.0462 0.171 0.13 0.6066 0.657 0.61 0.23880597 0.25200753063097 0.252937450313926 0.5725 0.8525 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 L24 mock treatment 0.1059 0.231 0.18 -0.4977 -0.447 -0.41 0.136752137 0.14995369763097 0.150507033853145 -0.0507 -0.1068 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M01 compound treatment -0.974 -0.849 -0.65 -0.3702 -0.32 -0.3 -0.173913043 -0.16071148236903 -0.161304515324664 -0.6383 -0.8737 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M02 compound treatment 0.0743 0.199 0.15 0.349 0.399 0.37 0.282051282 0.29525284263097 0.296342339556415 0.4722 0.9491 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M03 compound treatment -1.2731 -1.15 -0.88 -1.1098 -1.06 -0.98 -1.498076923 -1.48487536236903 -1.49035462254331 -1.9328 -0.9723 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M04 compound treatment 0.4386 0.563 0.43 1.2123 1.26 1.06 1.183856502 1.19705806263097 1.10435238839122 1.4985 0.942 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M05 compound treatment -0.3556 -0.231 -0.18 -0.3924 -0.342 -0.32 -0.303703704 -0.29050214336903 -0.291574109989963 -0.453 -0.9737 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M06 compound treatment 1.7234 1.85 1.05 1.4871 1.54 1.16 2.861111111 2.87431267163097 1.54137732367048 2.1633 0.986 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M07 compound treatment -3.3037 -3.18 -2.43 -0.8834 -0.833 -0.77 -0.489208633 -0.47600707236903 -0.477763560933933 -2.1219 -0.8192 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M08 compound treatment 3.6789 3.8 1.29 3.2071 3.26 1.49 2.284916201 2.29811776163097 1.43685201664197 2.4333 0.9983 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M09 compound treatment 2.4107 2.54 1.16 2.4157 2.47 1.37 2.901840491 2.91504205163097 1.54772236120001 2.3563 0.9934 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M10 compound treatment 2.4178 2.54 1.16 2.5462 2.6 1.39 2.406896552 2.42009811263097 1.46159630625185 2.3199 0.9955 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M11 compound treatment -1.5 -1.38 -1.05 -1.0867 -1.04 -0.96 -0.593939394 -0.58073783336903 -0.582880783385386 -1.4965 -0.9737 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M12 compound treatment -2.3228 -2.2 -1.68 -2.4037 -2.35 -2.18 -2.574324324 -2.56112276336903 -2.57057342725261 -3.7107 -0.9858 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M13 compound treatment 0.5 0.625 0.48 0.9043 0.955 0.88 0.624338624 0.63754018463097 0.639892738004592 1.155 0.9699 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M14 compound treatment 0.9905 1.12 0.85 -0.2014 -0.151 -0.14 -0.389261745 -0.37606018436903 -0.377447864199651 0.1926 0.2046 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M15 compound treatment 1.0157 1.14 0.86 1.7888 1.84 1.24 0.929530201 0.94273176163097 0.946210486328974 1.7606 0.9876 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M16 compound treatment 1.3895 1.51 0.97 2.2614 2.31 1.34 1.089108911 1.10231047163097 1.06107207277572 1.9504 0.9904 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M17 compound treatment 5.6589 5.78 1.41 5.4045 5.45 1.67 5.369747899 5.38294945963097 1.79477512584106 2.8115 0.995 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M18 compound treatment 0.7048 0.829 0.63 1.1227 1.17 1.03 1.704545455 1.71774701563097 1.29214226971808 1.7037 0.9641 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M19 compound treatment 1.5104 1.64 1.0 1.5 1.55 1.16 1.277027027 1.29022858763097 1.1436822491861 1.9094 0.998 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M20 compound treatment 0.6267 0.751 0.57 0.0533 0.104 0.1 0.572413793 0.58561535363097 0.587776301927314 0.7258 0.8779 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M21 compound treatment 0.5467 0.671 0.51 2.7692 2.82 1.43 2.696202532 2.70940409263097 1.51442687120935 1.9941 0.9305 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M22 compound treatment 1.2611 1.39 0.94 2.1479 2.2 1.32 1.845303867 1.85850542763097 1.33210133594436 2.0742 0.9886 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M23 mock treatment 0.3051 0.43 0.33 0.2339 0.284 0.26 0.368421053 0.38162261363097 0.383030819088117 0.5624 0.9888 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 M24 mock treatment -0.0637 0.061 0.05 0.0833 0.134 0.12 0.005586592 0.0187881526309696 0.0188574818009916 0.1092 0.8177 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N01 compound treatment -2.5512 -2.43 -1.85 -3.5442 -3.49 -3.24 -2.596244131 -2.58304257036903 -2.59257411937507 -4.4338 -0.9765 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N02 compound treatment -1.5681 -1.44 -1.1 -1.7065 -1.66 -1.53 -1.888888889 -1.87568732836903 -1.88260870314444 -2.6083 -0.9782 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N03 compound treatment 0.5669 0.692 0.53 -0.8272 -0.777 -0.72 -0.585152838 -0.57195127736903 -0.574061804579015 -0.4421 -0.4167 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N04 compound treatment 2.7583 2.88 1.21 2.0925 2.14 1.31 3.851190476 3.86439203663097 1.66860421717162 2.4154 0.99 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N05 compound treatment 0.2991 0.424 0.32 0.773 0.823 0.76 1.280898876 1.29410043663097 1.14525298635155 1.2881 0.9114 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N06 compound treatment 2.027 2.15 1.11 0.8798 0.93 0.86 0.787037037 0.80023859763097 0.803191515828039 1.5992 0.9901 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N07 compound treatment 0.3702 0.495 0.38 2.1 2.15 1.31 0.488789238 0.50199079863097 0.503843168372228 1.2655 0.8704 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N08 compound treatment 0.5586 0.683 0.52 1.1298 1.18 1.03 0.130136986 0.14333854663097 0.143867472633716 0.9781 0.8415 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N09 compound treatment -1.3736 -1.25 -0.95 -0.9337 -0.883 -0.82 -1.132075472 -1.11887391136903 -1.1230026089136 -1.6709 -0.9917 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N10 compound treatment -0.973 -0.848 -0.65 -0.1982 -0.148 -0.14 -0.591836735 -0.57863517436903 -0.58077036547443 -0.7881 -0.8952 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N11 compound treatment 3.2556 3.38 1.26 3.8228 3.87 1.55 2.844660194 2.85786175463097 1.5387808334588 2.5097 0.9956 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N12 compound treatment 1.8495 1.97 1.07 4.9686 5.02 1.64 1.380053908 1.39325546863097 1.18388491824459 2.2519 0.9826 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N13 compound treatment -0.8186 -0.694 -0.53 -1.5982 -1.55 -1.43 -0.451923077 -0.43872151636903 -0.440340419472389 -1.3875 -0.8725 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N14 compound treatment 1.28 1.4 0.95 1.371 1.42 1.12 1.621761658 1.63496321863097 1.26683754371601 1.9229 0.9931 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N15 compound treatment 1.6321 1.76 1.03 1.7467 1.8 1.23 1.468965517 1.48216707763097 1.21611332507627 2.0069 0.997 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N16 compound treatment -0.1858 -0.0612 -0.05 -0.3721 -0.322 -0.3 0.23255814 0.24575970063097 0.246666565526324 -0.0566 -0.1452 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N17 compound treatment -1.2363 -1.11 -0.85 -2.0638 -2.01 -1.86 -1.213740458 -1.20053889736903 -1.20496894256658 -2.2619 -0.9518 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N18 compound treatment 1.5775 1.7 1.02 2.0786 2.13 1.31 1.80859375 1.82179531063097 1.32202852143675 2.1057 0.9935 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N19 compound treatment -0.8773 -0.753 -0.57 -1.0647 -1.01 -0.94 -1.147186147 -1.13398458636903 -1.13816904301758 -1.531 -0.9668 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N20 compound treatment 1.0227 1.15 0.87 0.3105 0.361 0.33 0.497706422 0.51090798263097 0.512793257202085 0.989 0.9326 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N21 compound treatment 1.515 1.64 1.0 0.7033 0.754 0.7 1.578313253 1.59151481363097 1.25296912707681 1.7065 0.9745 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N22 compound treatment -2.0659 -1.94 -1.48 -3.4242 -3.37 -3.12 -1.904761905 -1.89156034436903 -1.8985402913227 -3.7551 -0.952 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N23 mock treatment -0.0372 0.0874 0.07 0.3443 0.395 0.37 -0.169811321 -0.15660976036903 -0.15718765777688 0.1587 0.3935 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 N24 mock treatment 0.2006 0.325 0.25 0.1958 0.246 0.23 0.05450237 0.0677039306309696 0.0679537613306699 0.3141 0.9138 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O01 compound treatment 0.1569 0.282 0.21 -0.2152 -0.165 -0.15 -0.077464789 -0.0642632283690304 -0.0645003627149806 -0.0014 -0.0051 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O02 compound treatment -0.0921 0.0325 0.02 0.3866 0.437 0.4 0.227678571 0.24088013163097 0.241768990686395 0.3875 0.821 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O03 compound treatment -0.4623 -0.338 -0.26 -2.145 -2.09 -1.94 -0.126760563 -0.11355900236903 -0.113978040447835 -1.3344 -0.6808 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O04 compound treatment 3.0972 3.22 1.24 1.6898 1.74 1.21 2.135294118 2.14849567863097 1.40416232339453 2.2284 0.9979 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O05 compound treatment -0.2483 -0.124 -0.09 1.3796 1.43 1.12 1.30237581 1.31557737063097 1.15387810106169 1.259 0.7812 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O06 compound treatment 2.2642 2.39 1.14 2.2436 2.29 1.34 1.836879433 1.85008099363097 1.32981055111912 2.2005 0.9975 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O07 compound treatment -1.8273 -1.7 -1.3 -1.5868 -1.54 -1.42 -0.732484076 -0.71928251536903 -0.72193670180137 -1.9884 -0.9664 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O08 compound treatment -0.7548 -0.63 -0.48 -1.0258 -0.975 -0.9 -1.301470588 -1.28826902736903 -1.2930228008872 -1.5457 -0.9374 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O09 compound treatment -1.2978 -1.17 -0.9 -1.3795 -1.33 -1.23 -1.017199017 -1.00399745636903 -1.0077022543724 -1.8093 -0.9912 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O10 compound treatment 2.2156 2.34 1.14 0.8816 0.932 0.86 1.035928144 1.04912970463097 1.03516182093923 1.7513 0.9939 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O11 compound treatment 1.3 1.42 0.95 0.83 0.88 0.82 1.514084507 1.52728606763097 1.23167335247294 1.7308 0.9853 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O12 compound treatment 7.4663 7.59 1.47 8.4398 8.49 1.8 1.169724771 1.18292633163097 1.09811729789889 2.5193 0.9813 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O13 compound treatment -0.3953 -0.271 -0.21 0.1379 0.188 0.17 -0.131944444 -0.11874288336903 -0.119181050213408 -0.0874 -0.296 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O14 compound treatment 2.0469 2.17 1.11 1.6475 1.7 1.2 2.675862069 2.68906362963097 1.51095456190701 2.2067 0.991 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O15 compound treatment 2.7811 2.91 1.21 6.0573 6.11 1.7 4.671328671 4.68453023163097 1.74399561088746 2.6887 0.9879 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O16 compound treatment 3.4789 3.6 1.28 2.4804 2.53 1.38 2.506410256 2.51961181663097 1.48064259044487 2.3894 0.9982 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O17 compound treatment 2.4536 2.58 1.17 2.4691 2.52 1.38 1.759197324 1.77239888463097 1.30809389163917 2.2266 0.9977 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O18 compound treatment -0.644 -0.519 -0.4 -2.0909 -2.04 -1.89 -1.333333333 -1.32013177236903 -1.3250031209202 -2.0847 -0.8903 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O19 compound treatment 5.7355 5.86 1.41 5.3532 5.4 1.67 3.584541063 3.59774262363097 1.63910307440381 2.7217 0.9973 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O20 compound treatment 2.3151 2.44 1.15 0.9839 1.03 0.96 2.661971831 2.67517339163097 1.50856371456414 2.0877 0.9825 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O21 compound treatment 0.5494 0.674 0.51 0.2645 0.315 0.29 0.05988024 0.0730818006309696 0.073351475924809 0.5076 0.8521 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O22 compound treatment -0.4366 -0.312 -0.24 -0.2589 -0.209 -0.19 -0.589189189 -0.57598762836903 -0.578113049904723 -0.5827 -0.8905 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O23 mock treatment 0.395 0.52 0.4 0.4302 0.481 0.44 0.42019544 0.43339700063097 0.434996256019934 0.737 0.9988 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 O24 mock treatment 0.0685 0.193 0.15 0.3333 0.384 0.36 -0.233333333 -0.22013177236903 -0.220944068999443 0.1626 0.3667 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P01 compound treatment 0.5488 0.673 0.51 0.6629 0.713 0.66 0.571428571 0.58463013163097 0.586787444411631 1.0168 0.9949 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P02 compound treatment 2.2748 2.4 1.14 1.6679 1.72 1.21 1.056074766 1.06927632663097 1.04512255718959 1.9613 0.9983 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P03 compound treatment -4.1658 -4.04 -3.08 -1.927 -1.88 -1.74 -3.932989691 -3.91978813036903 -3.93425233358678 -5.0552 -0.9552 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P04 compound treatment 0.6258 0.75 0.57 1.401 1.45 1.13 1.211538462 1.22474002263097 1.11635424618087 1.6265 0.964 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P05 compound treatment -2.1456 -2.02 -1.54 -2.3526 -2.3 -2.13 -1.53815261 -1.52495104936903 -1.53057819071994 -3.0049 -0.9872 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P06 compound treatment 2.044 2.17 1.11 1.2074 1.26 1.06 0.992753623 1.00595518363097 1.00966720574034 1.8345 0.9993 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P07 compound treatment -0.2647 -0.14 -0.11 0.5 0.55 0.51 0.253731343 0.26693290363097 0.267917898644784 0.3872 0.6612 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P08 compound treatment 4.1013 4.23 1.32 2.7534 2.8 1.42 3.158974359 3.17217591963097 1.58523388613469 2.5015 0.9972 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P09 compound treatment 1.1061 1.23 0.89 1.8696 1.92 1.26 1.51744186 1.53064342063097 1.23281092846235 1.9549 0.9893 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P10 compound treatment -0.0649 0.0597 0.05 0.7143 0.765 0.71 0.391891892 0.40509345263097 0.406588266591867 0.6698 0.8191 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P11 compound treatment -0.4252 -0.301 -0.23 -1.4545 -1.4 -1.3 -1.616666667 -1.60346510636903 -1.60938196829619 -1.8123 -0.8706 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P12 compound treatment 0.2194 0.344 0.26 1.3787 1.43 1.12 0.570093458 0.58329501863097 0.585447404781643 1.1367 0.8801 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P13 compound treatment 2.7834 2.91 1.21 1.3865 1.44 1.12 2.028195489 2.04139704963097 1.37899394878688 2.1427 0.9963 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P14 compound treatment -1.323 -1.2 -0.91 -1.0442 -0.994 -0.92 -0.728888889 -0.71568732836903 -0.718328248391645 -1.474 -0.994 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P15 compound treatment 3.2326 3.36 1.25 1.1768 1.23 1.05 0.713567839 0.72676939963097 0.729451213019622 1.7503 0.9779 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P16 compound treatment 0.7695 0.894 0.68 0.4357 0.486 0.45 0.041474654 0.0546762146309696 0.0548779724437127 0.6855 0.8367 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P17 compound treatment 0.2888 0.413 0.32 -0.0128 0.0375 0.03 -0.210526316 -0.19732475536903 -0.198052893030206 0.0878 0.2348 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P18 compound treatment -2.0847 -1.96 -1.5 -2.5276 -2.48 -2.29 -2.865853659 -2.85265209836903 -2.86317851925915 -3.841 -0.9695 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P19 compound treatment 1.3317 1.46 0.96 0.6676 0.718 0.66 1.026143791 1.03934535163097 1.03025854987716 1.5326 0.9844 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P20 compound treatment 0.6039 0.729 0.56 -0.3 -0.25 -0.23 -0.695652174 -0.68245061336903 -0.684968888344499 -0.208 -0.228 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P21 compound treatment -0.5946 -0.47 -0.36 -0.487 -0.437 -0.4 -0.889534884 -0.87633332336903 -0.879567034695796 -0.9483 -0.9186 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P22 compound treatment 0.717 0.842 0.64 1.9425 1.99 1.28 1.088888889 1.10209044963097 1.06096737709386 1.7202 0.9666 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P23 mock treatment 0.123 0.248 0.19 0.3879 0.438 0.41 0.198717949 0.21191950963097 0.212701502624254 0.4662 0.9406 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2012 P24 mock treatment 0.2857 0.41 0.31 -0.0187 0.0316 0.03 0.018181818 0.0313833786309696 0.0314991847794349 0.2159 0.683 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A01 compound treatment -5.3977 -5.27 -4.02 -7.8491 -7.8 -7.22 -3.823076923 -3.80987536236903 -3.8239339822849 -8.7002 -0.9552 3027680 ChemDiv3_007041 FC(F)(F)c1cc(nc(SCCCC(=O)NC2CCCC2)n1)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A02 compound treatment -1.7317 -1.61 -1.23 -1.8269 -1.78 -1.65 -1.741007194 -1.72780563336903 -1.73418131770977 -2.6591 -0.9898 3118293 ChemDiv3_007042 CC(C)CCNC(=O)c1c(C)oc2C(=O)c3ccccc3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A03 compound treatment -1.1735 -1.05 -0.8 -1.1005 -1.05 -0.97 -0.746153846 -0.73295228536903 -0.735656913897893 -1.4483 -0.9929 1788862 ChemDiv3_007043 O=C(Nc1cccnc1)c2nc3ncccn3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A04 compound treatment 1.8031 1.93 1.07 0.7309 0.781 0.72 1.106557377 1.11975893763097 1.06931075743013 1.6502 0.9858 1875739 ChemDiv3_007044 OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A05 compound treatment -0.0683 0.0563 0.04 -1.2921 -1.24 -1.15 0.496644295 0.50984585563097 0.511727210903322 -0.3436 -0.2729 3027681 ChemDiv3_007045 COC(=O)CSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A06 compound treatment 0.8333 0.958 0.73 1.2151 1.27 1.06 1.070063694 1.08326525463097 1.05193382731945 1.6428 0.9871 3118294 ChemDiv3_007046 COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A07 compound treatment 1.071 1.2 0.88 2.0403 2.09 1.3 0.722891566 0.73609312663097 0.738809345012339 1.6854 0.9716 3027682 ChemDiv3_007047 CCSC1=C(C#N)C(=O)NC(CO)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A08 compound treatment 1.1847 1.31 0.92 1.5903 1.64 1.19 1.12568306 1.13888462063097 1.0781985412782 1.8375 0.9946 3118295 ChemDiv3_007048 Clc1ccc(cc1)C2C3=C(Nc4ccccc4S2(=O)=O)c5ccccc5C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A09 compound treatment 1.4047 1.53 0.98 2.1149 2.17 1.31 2.390728477 2.40393003763097 1.45840792252994 2.1653 0.9873 3118296 ChemDiv3_007049 CC1(C)OC[C@H](O1)[C@H](O)P(=O)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A10 compound treatment 0.2172 0.342 0.26 0.5735 0.624 0.58 0.435064935 0.44826649563097 0.449920620158334 0.7439 0.957 3027683 ChemDiv3_007050 CC(C)N1CNC(=NC1)Nc2nc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A11 compound treatment 2.3852 2.51 1.16 1.2773 1.33 1.09 2.170886076 2.18408763663097 1.41218851283888 2.1115 0.9935 3118297 ChemDiv3_007051 CCOc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)N4C(C)CCCC4C)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A12 compound treatment 0.0673 0.192 0.15 -0.63 -0.58 -0.54 0.220183486 0.23338504663097 0.234246248468972 -0.0901 -0.1492 3027684 ChemDiv3_007052 CC(C)CCN1C(=O)c2ccc(cc2C1=O)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A13 compound treatment -0.0745 0.0501 0.04 0.1512 0.202 0.19 0.532188841 0.54539040163097 0.547402917955789 0.4459 0.7693 3118298 ChemDiv3_007053 CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A14 compound treatment 1.205 1.33 0.92 1.1208 1.17 1.03 0.431506849 0.44470840963097 0.44634940465305 1.3831 0.9535 1748461 ChemDiv3_007054 CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc23)nc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A15 compound treatment 0.1812 0.306 0.23 0.4167 0.467 0.43 0.176470588 0.18967214863097 0.190372047812073 0.4943 0.938 3027685 ChemDiv3_007055 COc1ccc(cc1)N2CCc3c2n4c5ccccc5nc4c(C#N)c3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A16 compound treatment 0.5286 0.653 0.5 0.9071 0.957 0.89 1.046875 1.06007656063097 1.04059647419127 1.4004 0.9624 3118299 ChemDiv3_007056 O=C(CSc1nc2ccccc2nc1N3CCOCC3)NCc4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A17 compound treatment -0.1944 -0.0698 -0.05 0.4419 0.492 0.46 0.861702128 0.87490368863097 0.878132124538072 0.7394 0.7462 3027686 ChemDiv3_007057 Cn1c(=O)[nH]c(=O)c2n(CC=C)cnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A18 compound treatment 4.5079 4.63 1.35 3.9282 3.98 1.56 5.323943662 5.33714522263097 1.79174051944287 2.7143 0.9934 3118300 ChemDiv3_007058 Oc1ccc2c(CSc3cccc4cccnc34)cc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A19 compound treatment 0.0865 0.211 0.16 0.5584 0.609 0.56 0.08974359 0.10294515063097 0.10332502309588 0.4781 0.8032 1612422 ChemDiv3_007059 Cc1cc(O)nc(SCc2cn3c(C)cc(C)nc3n2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A20 compound treatment 1.2059 1.33 0.92 1.1245 1.17 1.03 1.2039801 1.21718166063097 1.11310463252486 1.769 0.9972 3027740 ChemDiv3_007060 CN(C)C1=NC(N=C(O1)c2ccccc2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A21 compound treatment 0.5215 0.646 0.49 0.5072 0.558 0.52 0.110429448 0.12363100863097 0.124087212888286 0.6544 0.9031 3118301 ChemDiv3_007061 S1C(C(=Nc2ccccc12)c3ccccc3)c4nc5ccccc5[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A22 compound treatment -0.1925 -0.0679 -0.05 0.5381 0.588 0.54 -0.159235669 -0.14603410836903 -0.146572981121822 0.2001 0.3531 3027741 ChemDiv3_007062 CN(C)C1=NC(c2c(C)nn(c2O1)c3ccccc3)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A23 mock treatment 0.0855 0.21 0.16 -0.5811 -0.531 -0.49 0.147321429 0.16052298963097 0.161115327039503 -0.0981 -0.1812 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 A24 mock treatment 0.4437 0.568 0.43 -0.0957 -0.0454 -0.04 0.069565217 0.0827667776309696 0.0830721909470766 0.2741 0.6179 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B01 compound treatment -0.5911 -0.466 -0.36 -1.4 -1.35 -1.25 -0.604651163 -0.59144960236903 -0.593632079318599 -1.2698 -0.8888 1198210 ChemDiv3_007063 Oc1c(ccc2cccnc12)C(N3CCCC3)c4ccncc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B02 compound treatment 1.5134 1.64 1.0 0.6043 0.655 0.61 3.443137255 3.45633881563097 1.62220929553073 1.8666 0.9323 1284982 ChemDiv3_007064 OCCNC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B03 compound treatment -1.8632 -1.74 -1.33 -0.7527 -0.702 -0.65 0.593333333 0.60653489363097 0.608773036017331 -0.79 -0.4943 1247906 ChemDiv3_007065 CC(C)C(c1c(C)[nH]c2ccccc12)c3c(C)[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B04 compound treatment -3.3588 -3.23 -2.47 -2.3119 -2.26 -2.09 -2.366412214 -2.35321065336903 -2.36189411175312 -3.9976 -0.9977 3027742 ChemDiv3_007066 Cc1ccc(NC(=O)CSC(=N)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B05 compound treatment 1.2881 1.41 0.95 1.5228 1.57 1.17 1.908536585 1.92173814563097 1.34891353684313 1.9995 0.9901 3118302 ChemDiv3_007067 COc1ccc2cc(sc(=O)c2c1OC)C(=O)Nc3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B06 compound treatment 1.2088 1.33 0.93 1.6309 1.68 1.2 0.07183908 0.0850406406309696 0.0853544446088745 1.275 0.8411 1627380 ChemDiv3_007068 CCN(CC)Cn1cnc2c(SC)ncnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B07 compound treatment 1.1275 1.25 0.9 1.8786 1.93 1.26 2.06 2.07320156063097 1.3866329245142 2.0488 0.9852 3118303 ChemDiv3_007069 CC1(C)C2(C)CCC1(C(=O)O)c3nc4ccc5ncccc5c4nc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B08 compound treatment 1.6632 1.79 1.04 1.5317 1.58 1.17 1.715481172 1.72868273263097 1.29538055666921 2.022 0.996 3027743 ChemDiv3_007070 Clc1ccc(CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B09 compound treatment 0.9442 1.07 0.82 1.3297 1.38 1.1 0.583710407 0.59691196763097 0.599114600966182 1.4543 0.971 3118304 ChemDiv3_007071 Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)N3CCc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B10 compound treatment 3.9856 4.11 1.31 4.3158 4.37 1.59 3.148148148 3.16134970863097 1.58373737548503 2.5941 0.9963 1618272 ChemDiv3_007072 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OC(C)(C)Oc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B11 compound treatment -1.8116 -1.69 -1.29 -1.5661 -1.52 -1.4 -2.298076923 -2.28487536236903 -2.29330666030386 -2.8776 -0.9653 3027744 ChemDiv3_007073 Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3ccco3)s2)S(=O)(=O)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B12 compound treatment 1.014 1.14 0.86 1.4878 1.54 1.16 0.900874636 0.91407619663097 0.917449180941562 1.6953 0.9917 3118305 ChemDiv3_007074 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B13 compound treatment 1.4976 1.62 1.0 0.8472 0.898 0.83 0.788732394 0.80193395463097 0.804893128775391 1.5224 0.9951 3118306 ChemDiv3_007075 COc1ccc(cc1)C2C(=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B14 compound treatment 0.4015 0.526 0.4 0.7545 0.805 0.75 0.838862559 0.85206411963097 0.855208276450419 1.1558 0.9605 1516177 ChemDiv3_007076 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n(Cc5ccccc5)c(=S)[nH]c4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B15 compound treatment 1.0509 1.18 0.88 0.793 0.843 0.78 0.852140078 0.86534163863097 0.868534790122237 1.4579 0.9987 3118307 ChemDiv3_007077 CN(C)CCn1c(C)cc2OC(=C(C#N)C(c3ccncc3)c2c1=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B16 compound treatment 3.3412 3.47 1.26 0.8951 0.945 0.88 2.696202532 2.70940409263097 1.51442687120935 2.1097 0.9775 3027745 ChemDiv3_007078 CCOc1ccc(NC(=O)CCNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B17 compound treatment 2.2688 2.39 1.14 1.8777 1.93 1.26 2.342281879 2.35548343963097 1.44868963903937 2.2245 0.9952 3118308 ChemDiv3_007079 Fc1ccc(NP2(=O)COc3ccccc3OC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B18 compound treatment 3.0252 3.15 1.23 3.3728 3.42 1.5 1.745644599 1.75884615963097 1.3041916604764 2.3345 0.9964 3118309 ChemDiv3_007080 CC1(C)CC(=O)C2=C(C1)N(CCN3CCOCC3)C4=C(C2c5cccc(Cl)c5)C(=O)CC(C)(C)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B19 compound treatment 0.8283 0.953 0.73 0.1067 0.157 0.15 0.702380952 0.71558251263097 0.718223045878563 0.9185 0.8897 3027746 ChemDiv3_007081 CC[n+]1c(/C=C/2\SC=CN2C)cc(C)c3cc(OC)c4ccccc4c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B20 compound treatment 3.0464 3.17 1.24 2.3225 2.37 1.35 2.41813602 2.43133758063097 1.46379690994951 2.3408 0.9977 3118310 ChemDiv3_007082 CCOC(=O)c1cnc2c(OC)cccc2c1N3CC(C)CC(C)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B21 compound treatment -1.0996 -0.975 -0.74 -1.3196 -1.27 -1.18 -1.329268293 -1.31606673236903 -1.32092308073072 -1.8707 -0.9752 3027747 ChemDiv3_007083 S(c1ccc(/C=N/c2cccc3ccccc23)o1)c4nnnn4c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B22 compound treatment 2.3585 2.48 1.16 2.2105 2.26 1.33 1.47706422 1.49026578063097 1.2189442071127 2.1405 0.9982 3118432 ChemDiv3_007084 CCOc1ccc2n(CC)/c(=N/C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B23 mock treatment 0.1613 0.286 0.22 -0.0269 0.0234 0.02 0.16838488 0.18158644063097 0.182256503167902 0.2437 0.8547 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 B24 mock treatment 1.8348 1.96 1.07 0.7169 0.767 0.71 1.217391304 1.23059286463097 1.11885665753379 1.6748 0.9827 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C01 compound treatment 0.3452 0.47 0.36 0.2026 0.253 0.23 0.212328767 0.22553032763097 0.226362545185114 0.4729 0.9763 3027748 ChemDiv3_007085 FC(F)(F)c1cc(nc(OCC(=O)NCC=C)n1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C02 compound treatment -2.937 -2.81 -2.15 -1.7331 -1.68 -1.56 -2.163043478 -2.14984191736903 -2.15777493551814 -3.3845 -0.9899 3118433 ChemDiv3_007086 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C03 compound treatment -0.899 -0.774 -0.59 -0.7516 -0.701 -0.65 -1.1328125 -1.11961093936903 -1.12374235658171 -1.3649 -0.9571 1788886 ChemDiv3_007087 CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc4CC(CC)CCc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C04 compound treatment 0.4361 0.561 0.43 0.6231 0.673 0.62 0.49197861 0.50518017063097 0.507044309305449 0.8998 0.9882 3027749 ChemDiv3_007088 OC(=O)CCC(=O)N(Cc1cn(nc1c2cccnc2)c3ccccc3)Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C05 compound treatment 0.4926 0.617 0.47 -0.1519 -0.102 -0.09 -0.256704981 -0.24350342036903 -0.244401959483721 0.0766 0.142 3118434 ChemDiv3_007089 COC(=O)CSC1=C(C#N)C(=O)NC(S1)c2ccccc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C06 compound treatment 0.5984 0.723 0.55 0.9184 0.969 0.9 0.896341463 0.90954302363097 0.912899280319223 1.3635 0.9783 3027750 ChemDiv3_007090 Cc1ccc(cc1)n2sc3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C07 compound treatment 0.981 1.11 0.84 0.4506 0.501 0.46 0.601092896 0.61429445663097 0.616561232171058 1.1109 0.9717 3118435 ChemDiv3_007091 Oc1ccccc1C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C08 compound treatment 2.1961 2.32 1.13 1.0 1.05 0.97 2.073446328 2.08664788863097 1.38981984493306 2.0177 0.9893 3027751 ChemDiv3_007092 Cn1c2NCN(Cc2c(=O)n(C)c1=O)C3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C09 compound treatment -0.5116 -0.387 -0.3 -0.1318 -0.0815 -0.08 0.557017544 0.57021910463097 0.572323240041791 0.1164 0.1795 1528851 ChemDiv3_007093 CCOc1cccc2cc(c3nc4ccccc4s3)c(=O)oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C10 compound treatment -0.4305 -0.306 -0.23 -0.6766 -0.626 -0.58 -0.438538206 -0.42533664536903 -0.426906157666624 -0.716 -0.9459 3118436 ChemDiv3_007094 C1NC(=NCN1C2CCCCCC2)Nc3nc4ccccc4s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C11 compound treatment 2.8525 2.98 1.22 3.2971 3.35 1.5 3.480314961 3.49351652163097 1.62674140020402 2.5053 0.9931 3027752 ChemDiv3_007095 CCN(CC)C(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C12 compound treatment 0.9843 1.11 0.85 -1.2333 -1.18 -1.1 -0.910569106 -0.89736754536903 -0.900678873967806 -0.6639 -0.402 3118437 ChemDiv3_007096 CCC(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C13 compound treatment 0.0 0.125 0.1 0.0395 0.0898 0.08 0.076923077 0.0901246376309696 0.0904572017977726 0.1551 0.9985 3118438 ChemDiv3_007097 COc1ccc(cc1)N2C(=O)CC(C2=O)c3cn(Cc4ccccc4)c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C14 compound treatment -0.6923 -0.568 -0.43 -1.0176 -0.967 -0.9 -1.394117647 -1.38091608636903 -1.38601173190792 -1.5674 -0.9187 3027753 ChemDiv3_007098 Nc1c(C#N)cnc2c(c(COc3ccccc3)nn12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C15 compound treatment 3.3284 3.45 1.26 1.9219 1.97 1.27 3.45112782 3.46432938063097 1.62318897102811 2.4006 0.9928 3027754 ChemDiv3_007099 CC1=NNC(=O)C1CCc2ccncc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C16 compound treatment 3.3846 3.51 1.27 2.3081 2.36 1.35 2.605882353 2.61908391363097 1.49874327867682 2.3776 0.9976 3118439 ChemDiv3_007100 O=C(CSc1nc2ccccc2nc1N3CCOCC3)N4CCC5(CC4)OCCO5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C17 compound treatment 2.917 3.04 1.22 2.1453 2.2 1.32 2.664473684 2.67767524463097 1.50899553151803 2.3395 0.9962 3027755 ChemDiv3_007101 CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C18 compound treatment -1.9231 -1.8 -1.37 -0.6966 -0.646 -0.6 -3.52238806 -3.50918649936903 -3.52213556318771 -3.1714 -0.8287 3118440 ChemDiv3_007102 CCCOc1ccc(cc1)/C(=N\O)/C(C)(C)NO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C19 compound treatment 1.1828 1.31 0.92 0.6549 0.705 0.65 1.068493151 1.08169471163097 1.05117334715618 1.5136 0.9825 3118441 ChemDiv3_007103 CCS(=O)(=O)Nc1cccc(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C20 compound treatment 0.8178 0.942 0.72 0.7189 0.769 0.71 0.264248705 0.27745026563097 0.278474070206991 0.9872 0.9404 3026802 ChemDiv3_007104 CC1=CC2=NC(NC(=O)N2C=C1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C21 compound treatment 0.96 1.08 0.83 0.3504 0.401 0.37 0.590038314 0.60323987463097 0.605465858241694 1.0416 0.9551 3026803 ChemDiv3_007105 CCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ncnn24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C22 compound treatment 1.3932 1.52 0.98 2.2561 2.31 1.34 1.448559671 1.46176123163097 1.20890507289594 2.0357 0.9918 3118442 ChemDiv3_007106 CCC1=NC(C2=C(CC(C)(C)CC2=O)N1Cc3ccccc3)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C23 mock treatment 0.5607 0.685 0.52 0.4346 0.485 0.45 0.243654822 0.25685638263097 0.257804194806675 0.71 0.9648 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 C24 mock treatment 0.1716 0.296 0.23 0.1488 0.199 0.18 0.243902439 0.25710399963097 0.258052725525093 0.386 0.991 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D01 compound treatment 0.276 0.401 0.31 0.4595 0.51 0.47 0.561576355 0.57477791563097 0.57689887326956 0.7821 0.9708 1621903 ChemDiv3_007107 CN1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D02 compound treatment -2.715 -2.59 -1.98 -1.6575 -1.61 -1.49 -1.074257426 -1.06105586536903 -1.06497121159481 -2.6153 -0.9709 3026804 ChemDiv3_007108 Cc1ccsc1/C=N/c2ccc(Cl)cc2C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D03 compound treatment 2.6782 2.8 1.2 1.4192 1.47 1.13 1.193548387 1.20674994763097 1.10858598864969 1.9858 0.9995 1681432 ChemDiv3_007109 Cc1ccc(cc1)C(=O)OC(c2ccccc2)c3nccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D04 compound treatment 4.3846 4.51 1.34 2.5 2.55 1.39 2.786127168 2.79932872863097 1.5293807416374 2.4567 0.9984 1346036 ChemDiv3_007110 CCOc1nc(NC2CCCC2)nc(n1)N3CCC(C)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D05 compound treatment 1.4198 1.54 0.98 -1.5041 -1.45 -1.35 0.75 0.76320156063097 0.766017810413335 0.2321 0.1266 3118443 ChemDiv3_007111 Cc1sc2N(CN(Cc2c1C)C(C)(C)C)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D06 compound treatment 2.2984 2.42 1.15 1.2628 1.31 1.08 1.330882353 1.34408391363097 1.1651019403762 1.9588 0.9995 1643537 ChemDiv3_007112 CCOC(=O)N1N=C(C)CC1(O)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D07 compound treatment 0.4651 0.59 0.45 0.481 0.531 0.49 0.466216216 0.47941777663097 0.481186850855586 0.8217 0.9993 3118444 ChemDiv3_007113 O(c1ccc2nccnc2c1)c3ccc4nccnc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D08 compound treatment 0.2786 0.403 0.31 0.3732 0.424 0.39 0.792307692 0.80550925263097 0.808481619793767 0.8709 0.9169 3026805 ChemDiv3_007114 CN(C)c1ccc(cc1)c2nc(S)[nH]c(=O)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D09 compound treatment 1.9925 2.12 1.1 2.4789 2.53 1.38 2.0 2.01320156063097 1.37210035043497 2.2247 0.9949 3118445 ChemDiv3_007115 CN1CCN(CC1)C(=O)c2oc3CC(C)(C)CC(=O)c3c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D10 compound treatment -1.703 -1.58 -1.2 -1.678 -1.63 -1.51 -1.368421053 -1.35521949236903 -1.36022031626316 -2.3509 -0.9959 1345726 ChemDiv3_007116 CC(C)(C)N1NC2(CCCCC2)NC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D11 compound treatment 0.0318 0.156 0.12 -0.9091 -0.859 -0.8 -0.721649485 -0.70844792436903 -0.71106213064918 -0.8007 -0.7459 1384630 ChemDiv3_007117 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCOCC2)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D12 compound treatment 2.7922 2.92 1.21 1.041 1.09 0.99 0.712418301 0.72561986163097 0.728297433170143 1.6911 0.9803 3118446 ChemDiv3_007118 Cc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D13 compound treatment 0.4597 0.584 0.45 1.9221 1.97 1.27 0.910891089 0.92409264963097 0.927502595125915 1.5271 0.9335 1444379 ChemDiv3_007119 COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D14 compound treatment 0.9513 1.08 0.82 0.22 0.27 0.25 0.746268657 0.75947021763097 0.762272698581543 1.0587 0.9222 1441733 ChemDiv3_007120 COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D15 compound treatment 0.1595 0.284 0.22 0.8868 0.937 0.87 0.482926829 0.49612838963097 0.497959126806308 0.9137 0.8925 3026806 ChemDiv3_007121 COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c4ccncc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D16 compound treatment 1.4672 1.59 0.99 0.8447 0.895 0.83 1.037037037 1.05023859763097 1.03571478747276 1.6502 0.9956 3118447 ChemDiv3_007122 COc1ccccc1n2cc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c5ccccc5c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D17 compound treatment 2.6847 2.81 1.2 2.1322 2.18 1.32 1.387283237 1.40048479763097 1.18658692823582 2.1369 0.9989 3026807 ChemDiv3_007123 Clc1ccc(cc1)N2CCN(CC2)P3(=O)COc4ccccc4OC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D18 compound treatment 0.0591 0.184 0.14 -1.1705 -1.12 -1.04 -2.659574468 -2.64637290736903 -2.65613814830784 -2.0514 -0.7186 3118448 ChemDiv3_007124 Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D19 compound treatment -2.0794 -1.95 -1.49 -3.6923 -3.64 -3.37 -4.224043716 -4.21084215536903 -4.22638036167698 -5.2484 -0.9357 3026808 ChemDiv3_007125 COc1ccc2N(C)/C(=C/c3sc4ccccc4[n+]3C)/C=Cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D20 compound treatment 2.4609 2.59 1.17 1.1479 1.2 1.04 1.263565891 1.27676745163097 1.1381831186866 1.9306 0.9987 3118449 ChemDiv3_007126 CCOC(=O)c1cnc2ccc(OCC)cc2c1NC(C)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D21 compound treatment 6.2464 6.37 1.43 4.1042 4.15 1.58 3.487951807 3.50115336763097 1.62766421384437 2.6752 0.9985 1344877 ChemDiv3_007127 O=C(C1CN(C(=O)C1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D22 compound treatment 1.7816 1.91 1.06 2.2979 2.35 1.35 1.722222222 1.73542378263097 1.29736500161142 2.1409 0.9949 3026809 ChemDiv3_007128 CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)/sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D23 mock treatment 0.1079 0.233 0.18 -0.5714 -0.521 -0.48 0.152046784 0.16524834463097 0.165858118822493 -0.0804 -0.1488 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 D24 mock treatment -0.0373 0.0873 0.07 0.0426 0.0929 0.09 0.080536913 0.0937384736309696 0.0940843730231882 0.1424 0.9903 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E01 compound treatment -1.2066 -1.08 -0.83 -3.406 -3.36 -3.11 -1.781862745 -1.76866118436903 -1.77518762762137 -3.2955 -0.8973 3118450 ChemDiv3_007129 CC1CCN(C(C)C1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E02 compound treatment -1.4365 -1.31 -1.0 1.5603 1.61 1.18 -0.015267176 -0.0020656153690304 -0.00207323758724059 0.1008 0.0652 3026810 ChemDiv3_007130 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NC4CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E03 compound treatment -1.75 -1.63 -1.24 -1.6758 -1.63 -1.51 -1.56284153 -1.54963996936903 -1.55535821400007 -2.4831 -0.9954 3118451 ChemDiv3_007131 CN(C1CCCCC1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E04 compound treatment 2.1429 2.27 1.12 1.5604 1.61 1.18 1.518796992 1.53199855263097 1.23326930952342 2.041 0.9993 3118452 ChemDiv3_007132 CCc1nc(SCS(=O)(=O)c2ccc(C)cc2)c(C#N)c3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E05 compound treatment -0.1949 -0.0702 -0.05 -0.3313 -0.281 -0.26 1.331325301 1.34452686163097 1.16527436460922 0.4916 0.4113 3026811 ChemDiv3_007133 CCSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E06 compound treatment 0.4508 0.575 0.44 1.1759 1.23 1.05 1.530054645 1.54325620563097 1.23706003736612 1.5724 0.9364 3118573 ChemDiv3_007134 OC(=O)c1ccn(Cn2cnc3ccccc23)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E07 compound treatment 1.7368 1.86 1.05 1.7857 1.84 1.24 1.023529412 1.03673097263097 1.02894100261998 1.917 0.9964 3026812 ChemDiv3_007135 CC1NC(=O)C(=C(SCc2ccccc2)S1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E08 compound treatment 0.5253 0.65 0.5 0.5193 0.57 0.53 0.526470588 0.53967214863097 0.541663564332314 0.9036 0.9993 3118574 ChemDiv3_007136 Clc1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E09 compound treatment 0.3861 0.511 0.39 -0.0831 -0.0327 -0.03 0.030888031 0.0440895916309696 0.0442522843051469 0.2331 0.5924 3118575 ChemDiv3_007137 COc1ccc(cc1Cl)C2Nn3c(C)nnc3SC2C(=O)NCc4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E10 compound treatment 0.0877 0.212 0.16 -3.5966 -3.55 -3.28 0.455026455 0.46822801563097 0.469955799109332 -1.531 -0.461 3026813 ChemDiv3_007138 Clc1ccc(SCc2cc(=O)[nH]c(n2)N3CCN(Cc4ccc5OCOc5c4)CC3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E11 compound treatment 3.1339 3.26 1.25 1.7597 1.81 1.23 2.116788321 2.12998988163097 1.39992433636802 2.2386 0.9983 3118576 ChemDiv3_007139 Cc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCC4CCCO4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E12 compound treatment 0.9348 1.06 0.81 0.883 0.933 0.86 1.776785714 1.78998727463097 1.31310681331862 1.7238 0.9752 3026814 ChemDiv3_007140 CCOC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E13 compound treatment 0.7363 0.861 0.66 1.7879 1.84 1.24 2.189189189 2.20239074963097 1.41625347405152 1.9125 0.9595 3118577 ChemDiv3_007141 CC(C)CN1CC(CC1=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E14 compound treatment 2.4037 2.53 1.16 1.1523 1.2 1.04 0.801526718 0.81472827863097 0.817734664434852 1.7422 0.9901 3026815 ChemDiv3_007142 Clc1ccc2OCC(=O)N(CC(=O)N3CCCC3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E15 compound treatment 1.0395 1.16 0.87 0.6939 0.744 0.69 0.207100592 0.22030215263097 0.221115077972591 1.0289 0.908 1116771 ChemDiv3_007143 OC(=O)Cc1nc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E16 compound treatment -2.6244 -2.5 -1.91 -1.6848 -1.63 -1.51 -1.145038168 -1.13183660736903 -1.13601313787369 -2.631 -0.9792 3118578 ChemDiv3_007144 Clc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E17 compound treatment -0.4076 -0.283 -0.22 0.0063 0.0566 0.05 0.549222798 0.56242435863097 0.564499731061133 0.2315 0.3816 1549546 ChemDiv3_007145 Cn1c(NCc2ccco2)nc3n(C)c(=O)n(C)c(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E18 compound treatment 0.4218 0.546 0.42 0.5495 0.6 0.56 0.689440994 0.70264255463097 0.705235338822769 0.9686 0.9786 3118579 ChemDiv3_007146 Cc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccccc3)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E19 compound treatment 1.2408 1.37 0.93 1.5514 1.6 1.18 0.873563218 0.88676477863097 0.890036982520024 1.7318 0.9923 3026816 ChemDiv3_007147 COc1ccc(NC(=O)C(C)C2SC(=O)NC2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E20 compound treatment 0.65 0.775 0.59 1.1721 1.22 1.05 1.944444444 1.95764600463097 1.35817089192144 1.7292 0.9537 3118580 ChemDiv3_007148 Cc1cccc(c1)C2=NC(c3c(N2)n(C)c(=O)n(C)c3=O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E21 compound treatment 2.8355 2.96 1.21 1.1818 1.23 1.05 2.978571429 2.99177298963097 1.55936347813945 2.2075 0.9864 3026817 ChemDiv3_007149 CCC1=C(C(c2ccc(Br)cc2)n3ncnc3N1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E22 compound treatment -1.0901 -0.965 -0.74 -0.2741 -0.224 -0.21 -0.637037037 -0.62383547636903 -0.626137458722295 -0.9065 -0.9167 3118581 ChemDiv3_007150 CC1(C)CC(=O)C2=C(C1)N(Cc3ccco3)C(=O)NC2(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E23 mock treatment -0.4732 -0.349 -0.27 -0.3226 -0.272 -0.25 0.792592593 0.80579415363097 0.808767572091905 0.1678 0.189 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 E24 mock treatment 0.4327 0.557 0.43 0.3949 0.445 0.41 -0.172839506 -0.15963794536903 -0.160227016922463 0.3911 0.6373 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F01 compound treatment -0.6746 -0.55 -0.42 -1.9329 -1.88 -1.74 -1.606666667 -1.59346510636903 -1.59934506782418 -2.1721 -0.904 1293985 ChemDiv3_007151 Oc1c(ccc2cccnc12)C(Nc3cccc(Cl)c3)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F02 compound treatment -1.5869 -1.46 -1.12 -2.6871 -2.64 -2.44 -1.75308642 -1.73988485936903 -1.74630511662386 -3.0621 -0.9562 3118582 ChemDiv3_007152 CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F03 compound treatment 0.9893 1.11 0.85 2.0136 2.06 1.29 1.409090909 1.42229246963097 1.1946481569435 1.9265 0.9858 1225945 ChemDiv3_007153 OC1(CCN(CC1C(=O)c2ccccc2)C3CCS(=O)(=O)C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F04 compound treatment 1.376 1.5 0.97 1.1087 1.16 1.02 1.288659794 1.30186135463097 1.14838682268342 1.8126 0.9975 3118583 ChemDiv3_007154 O=C(CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F05 compound treatment 2.8069 2.93 1.21 1.2711 1.32 1.08 2.486666667 2.49986822763097 1.47694081577841 2.1776 0.9916 3026871 ChemDiv3_007155 CCN(CC)CCN1CN(C(=O)c2ccccc2)c3sc(C)c(C)c3C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F06 compound treatment -0.5044 -0.38 -0.29 -1.3529 -1.3 -1.21 -0.563829787 -0.55062822636903 -0.552660070514362 -1.1828 -0.8709 3118584 ChemDiv3_007156 CCOc1ccc(cc1)N2C(=O)/C(=C/c3cccs3)/C(=O)N(C2=S)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F07 compound treatment 0.2866 0.411 0.31 0.4315 0.482 0.45 0.568306011 0.58150757163097 0.583653362017844 0.7757 0.9711 1868012 ChemDiv3_007157 CNC(=O)Cc1coc2ccc3ccccc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F08 compound treatment 0.2 0.325 0.25 0.1257 0.176 0.16 0.076923077 0.0901246376309696 0.0904572017977726 0.2894 0.9333 3118585 ChemDiv3_007158 O=C(CSc1ncccn1)Nc2nccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F09 compound treatment 2.1367 2.26 1.12 1.3007 1.35 1.09 1.785714286 1.79891584663097 1.31562970447765 2.0396 0.9965 3026872 ChemDiv3_007159 Cc1ccc2cc3CCN(Cc4ccco4)c3nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F10 compound treatment 3.2222 3.35 1.25 3.0373 3.09 1.46 2.727272727 2.74047428763097 1.51966591941727 2.4465 0.9967 3118586 ChemDiv3_007160 CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)/c3ccc(Br)s3)C(=N)S2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F11 compound treatment 1.9767 2.1 1.1 1.5319 1.58 1.17 1.94893617 1.96213773063097 1.35931462234738 2.0932 0.9958 3118587 ChemDiv3_007161 CCOC(=O)c1ccc2nc(nc(NCCCc3ccccc3)c2c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F12 compound treatment 2.48 2.6 1.17 0.8019 0.852 0.79 1.755952381 1.76915394163097 1.30716273160512 1.887 0.9803 1635368 ChemDiv3_007162 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCc4ccccc4)c(SCC#N)nc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F13 compound treatment -0.0579 0.0667 0.05 0.9492 0.999 0.93 0.681528662 0.69473022263097 0.697293809944221 0.9663 0.8331 3118588 ChemDiv3_007163 Cc1cc2OC(=C(C#N)C(c3cccc(F)c3)c2c(=O)n1CCN4CCOCC4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F14 compound treatment 2.1166 2.24 1.12 1.3456 1.4 1.11 1.290598291 1.30379985163097 1.14916655397311 1.9508 0.9999 1650732 ChemDiv3_007164 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCc4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F15 compound treatment -0.7024 -0.578 -0.44 -1.6313 -1.58 -1.46 -1.084158416 -1.07095685536903 -1.07490873671524 -1.7204 -0.9205 3026873 ChemDiv3_007165 CC(C)c1ccc(cc1)C2C(=C(N)Oc3cc(C)[nH]c(=O)c23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F16 compound treatment 2.4856 2.61 1.17 1.8165 1.87 1.25 2.434782609 2.44798416963097 1.46703259774855 2.2438 0.9954 1236286 ChemDiv3_007166 O=C(CCN1C(=O)C2CC=CCC2C1=O)N3CCN(CC3)c4ccccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F17 compound treatment 1.4888 1.61 1.0 2.8563 2.91 1.44 3.06993007 3.08313163063097 1.57271728601857 2.3159 0.9836 3026874 ChemDiv3_007167 O=P1(COc2ccccc2OC1)Nc3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F18 compound treatment 0.1954 0.32 0.24 -0.0213 0.029 0.03 0.2 0.21320156063097 0.213988284452958 0.2801 0.8596 3026875 ChemDiv3_007168 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F19 compound treatment -0.9554 -0.831 -0.63 -0.337 -0.287 -0.27 -0.796178344 -0.78297678336903 -0.785866004656704 -0.973 -0.932 3118589 ChemDiv3_007169 COc1cccc(c1)C(=O)NC(NCC2CCCO2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F20 compound treatment 3.1421 3.27 1.25 1.2934 1.34 1.09 1.703422053 1.71662361363097 1.29180826679336 2.0953 0.9975 1723594 ChemDiv3_007170 CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F21 compound treatment 3.3522 3.48 1.27 3.3378 3.39 1.5 2.823232323 2.83643388363097 1.53536919342308 2.4835 0.9965 1579177 ChemDiv3_007171 OP(=O)(CN1CCCCC1)CN2CCCCCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F22 compound treatment 2.9272 3.05 1.22 0.6594 0.71 0.66 0.964788732 0.97799029263097 0.981599122972591 1.6531 0.9716 3118590 ChemDiv3_007172 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/sc4cccc(Cl)c4n3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F23 mock treatment 0.1444 0.269 0.21 0.0523 0.103 0.1 0.115 0.12820156063097 0.1286746304409 0.2477 0.9516 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 F24 mock treatment -1.0204 -0.896 -0.68 -0.0238 0.0265 0.02 -0.347826087 -0.33462452636903 -0.335859306665839 -0.5744 -0.7538 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G01 compound treatment -0.0451 0.0796 0.06 0.2014 0.252 0.23 -0.177304965 -0.16410340436903 -0.164708953676945 0.0745 0.2554 3026876 ChemDiv3_007173 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCCCCC3)n2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G02 compound treatment -1.1907 -1.07 -0.81 -0.4508 -0.4 -0.37 -2.114285714 -2.10108415336903 -2.10883725306758 -1.9013 -0.8301 3118591 ChemDiv3_007174 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G03 compound treatment -1.6877 -1.56 -1.19 -0.0967 -0.0464 -0.04 -0.5859375 -0.57273593936903 -0.574849362018832 -1.0453 -0.7891 3026877 ChemDiv3_007175 CSc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G04 compound treatment -1.905 -1.78 -1.36 -2.0648 -2.01 -1.87 -1.647368421 -1.63416686036903 -1.64019701321759 -2.8083 -0.9919 3118592 ChemDiv3_007176 CC1(C)CC(CCO1)N(Cc2cccs2)C(=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G05 compound treatment -0.722 -0.597 -0.46 -1.8176 -1.77 -1.64 -0.534591195 -0.52138963436903 -0.523313586729801 -1.5101 -0.8496 3118593 ChemDiv3_007177 CCSC1=C(C#N)C(=O)NC(S1)c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G06 compound treatment 0.4605 0.585 0.45 -0.5294 -0.479 -0.44 0.030927835 0.0441293956309696 0.0442922351837856 0.0273 0.0432 3026878 ChemDiv3_007178 OC(=O)/C=C/c1ccc2c(onc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G07 compound treatment -2.2143 -2.09 -1.59 -0.3377 -0.287 -0.27 -1.083333333 -1.07013177236903 -1.07408060912003 -1.6944 -0.873 3118594 ChemDiv3_007179 Cc1csc2nc(=O)c(nn12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G08 compound treatment -0.9808 -0.856 -0.65 0.0259 0.0763 0.07 -1.075 -1.06179843936903 -1.06571652572792 -0.9517 -0.7602 3026879 ChemDiv3_007180 CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G09 compound treatment 1.565 1.69 1.02 1.964 2.01 1.28 1.595348837 1.60855039763097 1.25845689654797 2.0531 0.9949 3118595 ChemDiv3_007181 Cc1cccc(NC(=O)C2Sc3nnc(c4ccccc4)n3NC2c5ccccc5)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G10 compound treatment 0.264 0.389 0.3 0.5396 0.59 0.55 0.183745583 0.19694714363097 0.197673887887008 0.6007 0.921 3118596 ChemDiv3_007182 CCC(=O)N1CCNC(=O)C1CC(=O)Nc2ccc(C)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G11 compound treatment -1.9402 -1.82 -1.39 -2.0229 -1.97 -1.83 -1.680327869 -1.66712630836903 -1.67327808313642 -2.8205 -0.9938 1170868 ChemDiv3_007183 Cn1c(=O)c(Nc2ccccc2)c3-c4ccccc4C(=O)c5cccc1c53 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G12 compound treatment 3.7535 3.88 1.3 3.0538 3.1 1.47 2.967213115 2.98041467563097 1.55766535881045 2.4953 0.9972 3026880 ChemDiv3_007184 CCc1nnc2sc(nn12)c3ccc(N)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G13 compound treatment 0.1371 0.262 0.2 -0.0133 0.037 0.03 -0.21641791 -0.20321634936903 -0.203966227290153 0.0173 0.0602 3118721 ChemDiv3_007185 CC(C)(CO)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G14 compound treatment -1.1834 -1.06 -0.81 -0.7321 -0.682 -0.63 -1.191780822 -1.17857926136903 -1.18292827447323 -1.5139 -0.9671 3118722 ChemDiv3_007186 Cn1cccc1CNCCc2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G15 compound treatment 0.9552 1.08 0.82 1.6089 1.66 1.19 1.647058824 1.66026038463097 1.27472207695213 1.8997 0.9844 3026881 ChemDiv3_007187 Oc1cccnc1NC(=O)CCC2COc3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G16 compound treatment 0.3985 0.523 0.4 0.004 0.0543 0.05 -0.29281768 -0.27961611936903 -0.280647916047575 0.0975 0.1987 3118723 ChemDiv3_007188 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCc4ccccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G17 compound treatment 1.8171 1.94 1.07 1.463 1.51 1.15 1.066666667 1.07986822763097 1.05028759946679 1.886 0.9992 3118724 ChemDiv3_007189 Cc1ccc(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G18 compound treatment 1.2733 1.4 0.94 1.199 1.25 1.06 1.106918239 1.12011979963097 1.06947982287778 1.7721 0.9985 3026882 ChemDiv3_007190 CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc4ncccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G19 compound treatment 0.6048 0.729 0.56 0.3706 0.421 0.39 0.576923077 0.59012463763097 0.592302225398116 0.8884 0.9855 3118725 ChemDiv3_007191 CC(C1SC(=O)NC1=O)C(=O)Nc2nccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G20 compound treatment 0.916 1.04 0.79 0.8886 0.939 0.87 0.47027027 0.48347183063097 0.4852558645062 1.2406 0.9741 3026883 ChemDiv3_007192 FC(F)(F)C1(N=C(NC(=N1)c2ccccc2)c3ccccc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G21 compound treatment -0.1574 -0.0328 -0.03 0.0523 0.103 0.1 0.420689655 0.43389121563097 0.435492294696611 0.2919 0.6538 3026933 ChemDiv3_007193 NC(=O)c1cc(C(=O)Nc2ccccc2)c(N)nc1SCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G22 compound treatment 1.0335 1.16 0.87 0.6452 0.695 0.64 0.700460829 0.71366238963097 0.716295837534062 1.2875 0.9921 3118726 ChemDiv3_007194 CC1=C(C#N)C(N=C(N1)C2CCCCC2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G23 mock treatment 0.0634 0.188 0.14 -0.2621 -0.212 -0.2 -0.25477707 -0.24157550936903 -0.242466934401132 -0.1704 -0.4963 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 G24 mock treatment -0.0301 0.0945 0.07 0.589 0.639 0.59 0.128205128 0.14140668863097 0.141928485986511 0.4654 0.7591 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H01 compound treatment -3.2616 -3.14 -2.39 -2.7149 -2.66 -2.47 -3.022099448 -3.00889788736903 -3.02000086259547 -4.5502 -0.9944 1322971 ChemDiv3_007195 CC(C)c1ccc(cc1)C(Nc2nccs2)c3c(C)[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H02 compound treatment -7.7289 -7.6 -5.8 -5.7198 -5.67 -5.25 -5.115942029 -5.10274046836903 -5.12156982155016 -9.3382 -0.9985 3118727 ChemDiv3_007196 Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H03 compound treatment 0.0457 0.17 0.13 0.184 0.234 0.22 -0.146666667 -0.13346510636903 -0.133957598911177 0.123 0.4297 1679882 ChemDiv3_007197 Cc1[nH]c2ccccc2c1C(O)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H04 compound treatment 1.6299 1.75 1.03 0.8676 0.918 0.85 0.208955224 0.22215678463097 0.222976553652211 1.2145 0.8967 3118728 ChemDiv3_007198 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)NC3=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H05 compound treatment -0.8813 -0.757 -0.58 -1.1495 -1.1 -1.02 -1.529051988 -1.51585042736903 -1.5214439869952 -1.7994 -0.9375 3118729 ChemDiv3_007199 Cc1sc2N(CN(Cc3ccco3)Cc2c1C)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H06 compound treatment -0.428 -0.303 -0.23 -0.375 -0.325 -0.3 -0.708661417 -0.69545985636903 -0.698026136065215 -0.7102 -0.8939 3026934 ChemDiv3_007200 CCN1C(=O)/C(=C\C=C\2/Sc3ccc(Cl)cc3N2C)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H07 compound treatment -1.3504 -1.23 -0.94 -2.5685 -2.52 -2.33 -1.711229947 -1.69802838636903 -1.70429419126284 -2.8703 -0.9454 3118730 ChemDiv3_007201 Cc1ccc2cc3CCN(c3nc2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H08 compound treatment 3.4751 3.6 1.28 0.9882 1.04 0.96 1.431506849 1.44470840963097 1.20279692153397 1.9863 0.9932 1574479 ChemDiv3_007202 O=C(CCSc1ccccc1)NC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H09 compound treatment 0.1679 0.293 0.22 -0.8042 -0.754 -0.7 -0.528455285 -0.515253724369031 -0.517155034932282 -0.5727 -0.6385 3118731 ChemDiv3_007203 Cc1ccc2cc3CCN(c3nc2c1)c4ccc(cc4)C(=O)NCc5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H10 compound treatment 2.5069 2.63 1.18 1.9255 1.98 1.27 2.078787879 2.09198943963097 1.391078917458 2.2165 0.9976 1738369 ChemDiv3_007204 CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H11 compound treatment 1.1917 1.32 0.92 1.2483 1.3 1.07 0.576642336 0.58984389663097 0.592020448450575 1.4937 0.9738 3026935 ChemDiv3_007205 CCOC(=O)c1ccc2nc(nc(N3CC(C)OC(C)C3)c2c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H12 compound treatment 3.36 3.48 1.27 4.0455 4.1 1.57 0.657142857 0.67034441763097 0.672818020172744 2.0269 0.9527 1558178 ChemDiv3_007206 CCCCn1c(SCC(=O)OCC)nc2n(CCc3ccccc3)c(=S)sc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H13 compound treatment -1.0865 -0.962 -0.73 0.1474 0.198 0.18 -0.625806452 -0.61260489136903 -0.614865432333553 -0.673 -0.6904 3118732 ChemDiv3_007207 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1CCCn4ccnc4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H14 compound treatment 3.5388 3.66 1.28 1.8526 1.9 1.26 1.824468085 1.83766964563097 1.32641321011121 2.2302 0.9997 1230528 ChemDiv3_007208 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)Nc4ccc(C)c(Cl)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H15 compound treatment -1.3506 -1.23 -0.94 -0.719 -0.669 -0.62 -1.271317829 -1.25811626836903 -1.26275877678326 -1.6267 -0.963 3118733 ChemDiv3_007209 N(c1ccccc1)c2ccc(nn2)n3ccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H16 compound treatment 0.3264 0.451 0.34 -0.4483 -0.398 -0.37 -0.442857143 -0.42965558236903 -0.43124103174801 -0.263 -0.3964 3026936 ChemDiv3_007210 CC(C)c1ccc(NC(=O)c2coc(=O)c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H17 compound treatment 1.6269 1.75 1.03 1.3939 1.44 1.13 1.654411765 1.66761332563097 1.27698828881563 1.982 0.9961 3118734 ChemDiv3_007211 CC(C)c1ccc(C)c(OP2(=O)COc3ccccc3OC2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H18 compound treatment 0.7066 0.831 0.63 -0.55 -0.5 -0.46 -0.773722628 -0.76052106736903 -0.763327426004738 -0.3416 -0.312 3026937 ChemDiv3_007212 CCOC(=O)c1cnc2cc(ccc2c1N(C)Cc3ccccc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H19 compound treatment 2.0833 2.21 1.11 1.3315 1.38 1.1 1.308724832 1.32192639263097 1.15639978617789 1.9491 0.9998 3118735 ChemDiv3_007213 Cc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H20 compound treatment 2.9698 3.09 1.23 0.9505 1.0 0.93 1.73125 1.74445156063097 1.30000875222474 1.9951 0.9903 3118736 ChemDiv3_007214 CCOC(=O)c1cnc2ccc(OCC)cc2c1N3CCN(CC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H21 compound treatment 1.035 1.16 0.87 -0.2579 -0.208 -0.19 0.024 0.0372015606309696 0.0373388361456371 0.4131 0.463 3026938 ChemDiv3_007215 Cc1ccccc1/N=C/c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H22 compound treatment 0.0248 0.149 0.11 0.4196 0.47 0.44 0.611111111 0.62431267163097 0.626616414857274 0.6789 0.8801 3118737 ChemDiv3_007216 CCn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)/sc4c1ccc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H23 mock treatment 0.2793 0.404 0.31 0.1888 0.239 0.22 0.082568807 0.0957703676309696 0.0961237648079549 0.3613 0.9228 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 H24 mock treatment 0.0074 0.132 0.1 0.0702 0.12 0.11 0.052238806 0.0654403666309696 0.0656818446726681 0.1605 0.9784 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I01 compound treatment 1.9118 2.04 1.09 0.9012 0.952 0.88 0.691803279 0.70500483963097 0.70760634076592 1.544 0.9853 3026939 ChemDiv3_007217 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCc4ccccc34)n2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I02 compound treatment -0.2807 -0.156 -0.12 0.2628 0.313 0.29 0.04375 0.0569515606309696 0.0571617145778506 0.1317 0.4132 3118738 ChemDiv3_007218 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I03 compound treatment 1.971 2.1 1.1 0.765 0.815 0.75 0.883928571 0.89713013163097 0.900440584161846 1.5885 0.9886 3026940 ChemDiv3_007219 Cc1cc(nc(SCc2ccc(o2)C(=O)O)n1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I04 compound treatment 2.4231 2.55 1.16 2.244 2.29 1.34 2.47260274 2.48580430063097 1.47428109959571 2.2968 0.9955 3118739 ChemDiv3_007220 COc1ccc(Br)cc1C(=O)N2Cc3cc(OC)c(OC)cc3C4(CCCC4)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I05 compound treatment 1.1705 1.3 0.91 0.7298 0.78 0.72 1.728395062 1.74159662263097 1.29917440324107 1.6947 0.9712 3026941 ChemDiv3_007221 CCSC1=C(C#N)C(=O)NC(S1)c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I06 compound treatment -1.7694 -1.64 -1.26 -2.2216 -2.17 -2.01 -1.780082988 -1.76688142736903 -1.77340130323404 -2.9093 -0.9828 3118740 ChemDiv3_007222 Clc1ccc(cc1)c2onc3cc(ccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I07 compound treatment -2.7946 -2.67 -2.04 -3.863 -3.81 -3.53 -2.928853755 -2.91565219436903 -2.92641108858704 -4.9042 -0.9773 3026942 ChemDiv3_007223 O=C/1Nc2ccccc2\C1=C\C=C\c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I08 compound treatment 3.8133 3.94 1.3 2.4022 2.45 1.37 2.954545455 2.96774701563097 1.55576133152268 2.4402 0.9971 3118741 ChemDiv3_007224 CCCn1c2ccc(C)cc2c3nnc(SCCN4CCOCC4)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I09 compound treatment 1.494 1.62 1.0 1.5771 1.63 1.18 1.418300654 1.43150221463097 1.19801277268361 1.9518 0.9968 3118742 ChemDiv3_007225 O=C(C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4)N5CCCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I10 compound treatment 0.973 1.1 0.84 1.2489 1.3 1.08 1.228346457 1.24154801763097 1.1235082373791 1.753 0.9925 3026943 ChemDiv3_007226 CCC(=O)N1C(CC(=O)Nc2ccc(F)cc2)C(=O)NC3CCCCC31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I11 compound treatment -0.3276 -0.203 -0.15 -0.1261 -0.0757 -0.07 0.72519084 0.73839240063097 0.741117103441926 0.298 0.3919 1866671 ChemDiv3_007227 O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I12 compound treatment -0.4962 -0.372 -0.28 -1.1154 -1.07 -0.99 -0.326797386 -0.31359582536903 -0.31475300876658 -0.9148 -0.8523 3118743 ChemDiv3_007228 COC(=O)C1=C(C)OC(=C(C#N)C1c2cc(C)cc(Cn3ccc(n3)C(F)(F)F)c2C)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I13 compound treatment -1.5619 -1.44 -1.1 -1.4764 -1.43 -1.32 -1.064039409 -1.05083784836903 -1.05471548962978 -2.0045 -0.995 3026944 ChemDiv3_007229 Nc1cccc(c1)c2ccc(CO)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I14 compound treatment 2.5869 2.71 1.19 3.0802 3.13 1.47 2.007462687 2.02066424763097 1.37393621768086 2.3263 0.9962 3118744 ChemDiv3_007230 COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I15 compound treatment 0.6746 0.799 0.61 0.2035 0.254 0.24 -0.156862745 -0.14366118436903 -0.144191300920259 0.4045 0.6044 3026945 ChemDiv3_007231 NS(=O)(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I16 compound treatment -0.125 -3.55E-4 0.0 0.1857 0.236 0.22 -0.340740741 -0.32753918036903 -0.328747815404666 -0.0638 -0.1616 1398603 ChemDiv3_007232 Nc1nonc1N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I17 compound treatment 0.4599 0.585 0.45 0.7006 0.751 0.7 0.624113475 0.63731503563097 0.639666758194155 1.0283 0.9842 3118745 ChemDiv3_007233 COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I18 compound treatment -0.3288 -0.204 -0.16 0.0933 0.144 0.13 -0.074285714 -0.0610841533690304 -0.0613095567781761 -0.0486 -0.2273 3026838 ChemDiv3_007234 CC1CC(=O)c2cnc(nc2C1)N3CCc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I19 compound treatment 0.5761 0.701 0.53 0.6049 0.655 0.61 0.466216216 0.47941777663097 0.481186850855586 0.9369 0.9955 3118881 ChemDiv3_007235 COC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I20 compound treatment 1.586 1.71 1.02 0.6511 0.701 0.65 1.291970803 1.30517236363097 1.14971789780993 1.6283 0.9755 3026840 ChemDiv3_007236 NC1=C(C#N)C(N=C2SCCN21)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I21 compound treatment 0.2246 0.349 0.27 -0.2448 -0.195 -0.18 0.77294686 0.78614842063097 0.789049345409843 0.5054 0.5932 3118882 ChemDiv3_007237 CCc1cc(C(N2CCN(CCO)CC2)c3ccc(Cl)cc3)c(NC(=O)c4ccccc4)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I22 compound treatment 1.9467 2.07 1.09 1.9262 1.98 1.27 1.901515152 1.91471671263097 1.34707926957946 2.1428 0.9963 3026842 ChemDiv3_007238 CCCCN1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I23 mock treatment 0.1607 0.285 0.22 0.3162 0.367 0.34 0.299145299 0.31234685963097 0.313499434285994 0.5027 0.9841 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 I24 mock treatment 0.2088 0.333 0.25 -0.033 0.0173 0.02 0.220472441 0.23367400163097 0.234536269726561 0.2916 0.8417 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J01 compound treatment -0.1185 0.00613 0.0 -2.0103 -1.96 -1.81 -3.076142132 -3.06294057136903 -3.07424296665028 -2.82 -0.7899 3026843 ChemDiv3_007239 Oc1ccc(CNc2cccc(c2)C(F)(F)F)c3cccnc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J02 compound treatment -3.1745 -3.05 -2.33 -1.8283 -1.78 -1.65 -1.913746631 -1.90054507036903 -1.90755817138572 -3.3955 -0.9899 3118883 ChemDiv3_007240 Oc1ccc(Cl)cc1/C=N/c2ccc3nc(SCC=C)sc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J03 compound treatment -3.7647 -3.64 -2.78 -3.0941 -3.04 -2.82 -0.113861386 -0.10065982536903 -0.101031264875855 -3.2893 -0.8309 1273454 ChemDiv3_007241 COc1ccc(cc1)C(N2CCOCC2)c3ccc4cccnc4c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J04 compound treatment 2.0997 2.22 1.12 1.1083 1.16 1.02 1.78700361 1.80020517063097 1.3159928154837 1.9937 0.9943 3026846 ChemDiv3_007242 O=C1CCCC(=O)C1=CNc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J05 compound treatment -0.3427 -0.218 -0.17 -1.0265 -0.976 -0.9 -0.816793893 -0.80359233236903 -0.806557626005582 -1.0836 -0.8862 3118884 ChemDiv3_007243 Cc1cccc(C)c1OCc2nnc(CCc3ccccc3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J06 compound treatment 0.0767 0.201 0.15 -1.5075 -1.46 -1.35 -0.654901961 -0.64170040036903 -0.644068305135091 -1.0622 -0.7067 1651075 ChemDiv3_007244 O=C1N(N=C2CCCCCC2)C(Nc3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J07 compound treatment -2.5866 -2.46 -1.88 -3.4 -3.35 -3.1 -2.820945946 -2.80774438536903 -2.8181050946785 -4.5025 -0.9804 3118885 ChemDiv3_007245 FC(F)(F)c1c(C#N)c(SCc2ccccc2Cl)nc3-c4ccoc4CCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J08 compound treatment 2.1208 2.25 1.12 0.5714 0.622 0.58 2.146757679 2.15995923963097 1.40676516973677 1.7916 0.9487 1275637 ChemDiv3_007246 Fc1ccccc1C(=O)NCC(=O)NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J09 compound treatment 2.3848 2.51 1.16 0.87 0.92 0.85 2.059360731 2.07256229163097 1.38648078543649 1.9619 0.9818 3026850 ChemDiv3_007247 CC12CNC3(CO)CC2CCC13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J10 compound treatment 0.9469 1.07 0.82 0.9514 1.0 0.93 0.741784038 0.75498559863097 0.757771531125756 1.4451 0.9965 3118886 ChemDiv3_007248 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J11 compound treatment 0.2437 0.368 0.28 -0.2667 -0.216 -0.2 -0.261744966 -0.24854340536903 -0.249460542266261 -0.0974 -0.2288 3026852 ChemDiv3_007249 CCOC(=O)c1ccc2nc(nc(N3CCCCC3)c2c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J12 compound treatment 2.9492 3.07 1.23 4.6917 4.74 1.62 4.16969697 4.18289853063097 1.70034182173417 2.6271 0.9908 1632505 ChemDiv3_007250 COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J13 compound treatment 0.1872 0.312 0.24 -0.5333 -0.483 -0.45 -0.378205128 -0.36500356736903 -0.366350447761041 -0.3324 -0.5316 3118887 ChemDiv3_007251 Cc1cc2OC(=C(C#N)C(c3cccs3)c2c(=O)n1CC4CCCO4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J14 compound treatment 0.4255 0.55 0.42 0.2153 0.266 0.25 0.308900524 0.32210208463097 0.323290656526697 0.571 0.9775 1147245 ChemDiv3_007252 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC(CC4)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J15 compound treatment 0.8507 0.975 0.74 0.5426 0.593 0.55 0.481481481 0.49468304163097 0.496508445403967 1.0334 0.9844 3026904 ChemDiv3_007253 Oc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J16 compound treatment 1.619 1.74 1.03 1.335 1.39 1.11 1.695945946 1.70914750663097 1.28957910951638 1.9767 0.9954 3118888 ChemDiv3_007254 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)Cn3cnc4sc5CCCCc5c4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J17 compound treatment 1.0926 1.22 0.89 2.1379 2.19 1.32 1.979591837 1.99279339763097 1.36703765630657 2.0639 0.9842 3026906 ChemDiv3_007255 COC(=O)c1ccc(OP2(=O)COc3ccccc3OC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J18 compound treatment -0.287 -0.162 -0.12 -0.7766 -0.726 -0.67 0.214765101 0.22796666163097 0.228807869372571 -0.3277 -0.4545 3026908 ChemDiv3_007256 CCOC(=O)c1cnc2cc(ccc2c1N3CCCCCC3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J19 compound treatment 0.4348 0.559 0.43 0.4035 0.454 0.42 0.922330097 0.93553165763097 0.938983813605364 1.0312 0.9259 3118889 ChemDiv3_007257 Oc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J20 compound treatment 0.7232 0.848 0.65 1.9497 2.0 1.28 0.6875 0.70070156063097 0.703287182463292 1.5174 0.9509 1384020 ChemDiv3_007258 O=C(N(C1CCCCC1)c2ccccc2)c3cnc4SCCn4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J21 compound treatment 1.7089 1.83 1.05 0.9091 0.959 0.89 0.641891892 0.65509345263097 0.657510778392038 1.497 0.9833 3026911 ChemDiv3_007259 CSc1nc(=O)c(Cc2ccccc2)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J22 compound treatment 8.2 8.32 1.49 4.8085 4.86 1.63 7.492647059 7.50584861963097 1.9041573413838 2.9004 0.9947 1518725 ChemDiv3_007260 COc1ccc(cc1)C(=O)NCCn2cc(SC(C)c3ccccc3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J23 mock treatment -0.4496 -0.325 -0.25 -0.1538 -0.104 -0.1 0.34057971 0.35378127063097 0.355086740218317 0.0065 0.0146 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 J24 mock treatment -0.1629 -0.0383 -0.03 0.125 0.175 0.16 0.057377049 0.0705786096309696 0.0708390480318667 0.1178 0.656 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K01 compound treatment -0.0298 0.0949 0.07 0.0874 0.138 0.13 0.126865672 0.14006723263097 0.140584087330647 0.1966 0.9677 1788828 ChemDiv3_007261 O=C(N1CCc2ccccc2C1)c3nc4ncccn4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K02 compound treatment 0.649 0.774 0.59 1.5528 1.6 1.18 0.741496599 0.75469815963097 0.757483031462279 1.4569 0.9598 3118890 ChemDiv3_007262 CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K03 compound treatment 1.041 1.17 0.87 2.5476 2.6 1.39 1.68 1.69320156063097 1.28478694407983 2.0496 0.9825 3026914 ChemDiv3_007263 CCOC(=O)c1cnn2c(cc(C)nc12)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K04 compound treatment 0.4154 0.54 0.41 -0.0376 0.0128 0.01 0.170886076 0.18408763663097 0.184766928699201 0.3514 0.7779 3118891 ChemDiv3_007264 Nc1ccc2[nH]c(CCC(=O)O)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K05 compound treatment 2.0906 2.22 1.12 2.0402 2.09 1.3 1.75257732 1.76577888063097 1.30619213069172 2.1477 0.9975 1026774 ChemDiv3_007265 COc1ccc(cc1)[n+]2cc(O)on2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K06 compound treatment 0.2885 0.413 0.32 -0.2584 -0.208 -0.19 -1.295597484 -1.28239592336903 -1.28712802485623 -0.6723 -0.5021 3118892 ChemDiv3_007266 Cc1cc2C(=O)C(=C(C(=O)c2cc1C)c3ccccc3)NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K07 compound treatment -0.4395 -0.315 -0.24 0.2809 0.331 0.31 -0.504807692 -0.49160613136903 -0.493420181197929 -0.2465 -0.3922 3026917 ChemDiv3_007267 CCc1cccc2c(c[nH]c12)C(C(=O)c3ccccc3)c4c[nH]c5c(CC)cccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K08 compound treatment 1.0508 1.18 0.88 1.4232 1.47 1.14 2.09223301 2.10543457063097 1.39423083676313 1.9661 0.983 3118893 ChemDiv3_007268 OCC1CCCN1CC2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K09 compound treatment 2.6457 2.77 1.19 1.0616 1.11 1.0 0.500888099 0.51408965963097 0.515986674740393 1.564 0.9537 3118894 ChemDiv3_007269 CC(C)CNC(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K10 compound treatment -0.2459 -0.121 -0.09 0.0088 0.0591 0.05 0.335211268 0.34841282863097 0.349698488413943 0.1801 0.4922 3026967 ChemDiv3_007270 Cn1c(=O)n(C)c2nc(ncc2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K11 compound treatment 0.8706 0.995 0.76 0.3753 0.426 0.39 0.759398496 0.77260005663097 0.775450987307191 1.1137 0.9645 1131768 ChemDiv3_007271 CC(=O)Nc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K12 compound treatment 9.5065 9.63 1.52 8.0119 8.06 1.78 5.420634921 5.43383648163097 1.79810310837617 2.9438 0.9971 3026969 ChemDiv3_007272 CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)NC1c3cc(C)ccc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K13 compound treatment 0.3083 0.433 0.33 0.4 0.45 0.42 -0.935483871 -0.92228231036903 -0.92568557562665 -0.1029 -0.0964 3118895 ChemDiv3_007273 O=C1/C(=C/Nc2ccccc2c3nc4ccccc4c(=O)o3)/Sc5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K14 compound treatment 0.7225 0.847 0.65 -0.026 0.0243 0.02 -1.005952381 -0.99275082036903 -0.996414117754712 -0.189 -0.1591 3026972 ChemDiv3_007274 O=C(CSc1nc2ccccc2nc1N3CCCC3)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K15 compound treatment 2.1521 2.28 1.13 1.305 1.36 1.1 1.402234637 1.41543619763097 1.1921280944308 1.9706 0.9994 3118896 ChemDiv3_007275 NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K16 compound treatment 1.7808 1.91 1.06 1.4085 1.46 1.13 2.341772152 2.35497371263097 1.44858605335739 2.1019 0.9905 3118897 ChemDiv3_007276 CCN(CC)CCn1c(=N)n(Cc2ccc(cc2)C(C)(C)C)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K17 compound treatment -0.6612 -0.537 -0.41 3.6753 3.73 1.54 4.308270677 4.32147223763097 1.71311284399821 1.6401 0.7016 1582818 ChemDiv3_007277 CCC(=O)Nc1nonc1c2nc3ccccc3n2CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K18 compound treatment 0.407 0.532 0.41 0.8667 0.917 0.85 1.496774194 1.50997575463097 1.22576401293269 1.4322 0.9268 3118898 ChemDiv3_007278 Cc1ccc(cc1)S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K19 compound treatment -0.7558 -0.631 -0.48 -0.3255 -0.275 -0.25 -0.351219512 -0.33801795136903 -0.339265253564261 -0.6211 -0.9676 3026975 ChemDiv3_007279 Cc1ccc(o1)C(O)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K20 compound treatment 0.4969 0.622 0.47 0.5275 0.578 0.54 0.34431631 0.35751787063097 0.358837128448687 0.7899 0.9874 3118899 ChemDiv3_007280 Cc1ccc(cc1)C2=NC(N=C3SCCN32)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K21 compound treatment 3.2402 3.36 1.26 2.6888 2.74 1.42 2.552311436 2.56551299663097 1.48910707886475 2.4015 0.9975 3026978 ChemDiv3_007281 CCOC(=O)C1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4cccc(Cl)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K22 compound treatment 1.4353 1.56 0.99 0.9536 1.0 0.93 1.484848485 1.49805004563097 1.22164936798151 1.8113 0.9928 3118900 ChemDiv3_007282 CCCCN1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K23 mock treatment 0.2786 0.403 0.31 0.0638 0.114 0.11 0.143835616 0.15703717663097 0.157616651225 0.3297 0.9119 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 K24 mock treatment 0.1318 0.256 0.2 0.3206 0.371 0.34 0.031496063 0.0446976236309696 0.0448625599719264 0.3372 0.8475 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L01 compound treatment -1.0769 -0.952 -0.73 -2.5455 -2.5 -2.31 -1.777777778 -1.76457621736903 -1.77108758690033 -2.776 -0.9252 1446827 ChemDiv3_007283 COc1ccc(cc1)C(N2CCOCC2)c3c(C)[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L02 compound treatment 2.3194 2.44 1.15 0.5352 0.586 0.54 0.705035971 0.71823753163097 0.720887862023992 1.3934 0.9532 3026980 ChemDiv3_007284 COc1ccc(/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L03 compound treatment -0.42 -0.295 -0.23 -0.5542 -0.504 -0.47 -1.421052632 -1.40785107136903 -1.41304610827392 -1.2153 -0.8075 3119027 ChemDiv3_007285 CC(=O)Nc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L04 compound treatment -2.6682 -2.54 -1.94 -1.8344 -1.78 -1.65 -2.483870968 -2.47066940736903 -2.47978629409951 -3.5061 -0.9859 1408100 ChemDiv3_007286 Clc1ccc(cc1)C(=O)c2ccc(cc2)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L05 compound treatment -1.3095 -1.18 -0.9 -1.4402 -1.39 -1.29 -0.994350282 -0.98114872136903 -0.984769206461775 -1.8336 -0.9881 3027023 ChemDiv3_007287 COC(=O)CC1N(CCNC1=O)C(=O)OC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L06 compound treatment -4.2353 -4.11 -3.14 -6.5427 -6.49 -6.01 -5.784172662 -5.77097110136903 -5.79226625712688 -8.6261 -0.9673 3119028 ChemDiv3_007288 COc1ccc(cc1)/C(=N/N2C(Nc3ccccc3C2=O)c4ccccc4O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L07 compound treatment 0.0282 0.153 0.12 -1.303 -1.25 -1.16 -1.72 -1.70679843936903 -1.71309660617236 -1.5914 -0.768 3119029 ChemDiv3_007289 COC(=O)c1ccccc1NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L08 compound treatment 3.5633 3.69 1.28 1.2644 1.31 1.08 1.632653061 1.64585462163097 1.27024895377624 2.0982 0.9971 3027025 ChemDiv3_007290 Cc1cc2nc3s/c(=C/4\C(=O)N(CC(=O)O)c5ccccc45)/c(=O)n3c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L09 compound treatment 1.1436 1.27 0.91 -0.3769 -0.327 -0.3 0.228571429 0.24177298963097 0.242665143374559 0.4883 0.4957 3119030 ChemDiv3_007291 Cc1ccc(NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L10 compound treatment 1.6582 1.78 1.04 0.9919 1.04 0.97 1.111111111 1.12431267163097 1.07144030932103 1.7743 0.9991 3027027 ChemDiv3_007292 COC(=O)Nc1ccc(cc1)C(=O)NCC2CCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L11 compound treatment 2.0 2.12 1.1 1.5132 1.56 1.16 0.892857143 0.90605870363097 0.90940210301396 1.8325 0.9948 3119031 ChemDiv3_007293 CCOC(=O)c1ccc2nc(nc(NCc3ccc(Cl)cc3)c2c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L12 compound treatment 1.8548 1.98 1.08 1.8647 1.91 1.26 1.859813084 1.87301464463097 1.33601818513447 2.1186 0.996 1631642 ChemDiv3_007294 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L13 compound treatment 0.6176 0.742 0.57 0.3732 0.424 0.39 0.867647059 0.88084861963097 0.884098992614067 1.0639 0.9492 3119032 ChemDiv3_007295 Cc1cc(O)cc(=O)n1Cc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L14 compound treatment 4.396 4.52 1.34 3.4573 3.51 1.51 2.871212121 2.88441368163097 1.54296191747517 2.5396 0.9982 1665168 ChemDiv3_007296 COc1ccc(c(OC)c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NC4CCCC(C)C4C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L15 compound treatment 1.5284 1.65 1.01 0.9803 1.03 0.95 0.808641975 0.82184353563097 0.824876177069027 1.6092 0.9966 3027031 ChemDiv3_007297 C1CCN(CC1)c2ncnc3c4ccccc4oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L16 compound treatment 2.03 2.15 1.11 1.2235 1.27 1.07 0.937062937 0.95026449763097 0.953771018480364 1.8045 0.9981 1122672 ChemDiv3_007298 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(C)C4=C2C(=O)CC(C)(C)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L17 compound treatment 0.1974 0.322 0.25 -0.0916 -0.0413 -0.04 -0.379120879 -0.36591931836903 -0.367269577925455 -0.0922 -0.2079 3027033 ChemDiv3_007299 Clc1ccc2nc(NP3(=O)COc4ccccc4O3)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L18 compound treatment 0.5783 0.703 0.54 -2.0269 -1.98 -1.83 0.390243902 0.40344546263097 0.404934195430981 -0.5132 -0.2632 3119033 ChemDiv3_007300 CCOC(=O)c1cnc2cc(ccc2c1N3CC(C)CC(C)C3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L19 compound treatment -0.5427 -0.418 -0.32 -1.3887 -1.34 -1.24 -0.852348993 -0.83914743236903 -0.842243926002807 -1.386 -0.9047 3027035 ChemDiv3_007301 CCC1(CC)C(=O)N(CC(=O)OC)C(=O)N(C)C1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L20 compound treatment 1.3526 1.48 0.96 0.9306 0.981 0.91 1.08778626 1.10098782063097 1.06044239451426 1.6938 0.9979 1630796 ChemDiv3_007302 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L21 compound treatment -3.4286 -3.3 -2.52 -5.1881 -5.14 -4.76 -5.045454545 -5.03225298436903 -5.05082223540715 -7.1184 -0.9642 3119034 ChemDiv3_007303 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4ccc(C)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L22 compound treatment 2.6173 2.74 1.19 1.8632 1.91 1.26 1.599462366 1.61266392663097 1.25977223810181 2.1402 0.9996 1710843 ChemDiv3_007304 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L23 mock treatment 0.2623 0.387 0.3 0.2786 0.329 0.3 0.029126214 0.0423277746309696 0.0424839661172579 0.3708 0.8699 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 L24 mock treatment -0.3548 -0.23 -0.18 -0.3077 -0.257 -0.24 -0.083333333 -0.0701317723690304 -0.0703905619193399 -0.2797 -0.919 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M01 compound treatment 0.902 1.03 0.78 0.4604 0.511 0.47 0.584070796 0.59727235663097 0.599476319818603 1.0715 0.9794 1183622 ChemDiv3_007305 O=C(NCc1ccccc1)c2nc3ncccn3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M02 compound treatment 0.5414 0.666 0.51 0.5929 0.643 0.6 0.284671533 0.29787309363097 0.298972259406282 0.8099 0.9664 3119035 ChemDiv3_007306 COc1ccc(CNC(=O)c2c(C)oc3c2cc(OC(=O)C)c4ccccc34)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M03 compound treatment 2.8083 2.93 1.21 1.8631 1.91 1.26 0.547945205 0.56114676563097 0.56321742368266 1.7508 0.9542 3027121 ChemDiv3_007307 COc1cccc(c1)C2CC(n3ncc(C(=O)O)c3N2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M04 compound treatment 1.4857 1.61 1.0 1.6993 1.75 1.22 0.876712329 0.88991388963097 0.893197713888254 1.7943 0.9917 3119036 ChemDiv3_007308 Cc1ccc2[nH]c(CCCC(=O)O)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M05 compound treatment 0.8235 0.948 0.72 0.5814 0.632 0.58 0.929487179 0.94268873963097 0.946167305575763 1.3017 0.981 3027123 ChemDiv3_007309 CCSC1=C(C#N)C(=O)NC(S1)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M06 compound treatment 0.8836 1.01 0.77 0.9579 1.01 0.93 1.081967213 1.09516877363097 1.05766336988976 1.5939 0.9919 3119037 ChemDiv3_007310 O=C(Nc1ccccc1)C2CC(=O)n3ncnc3N2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M07 compound treatment -2.1524 -2.03 -1.55 -1.8525 -1.8 -1.67 -0.873239437 -0.86003787636903 -0.86321145672721 -2.3552 -0.9676 1057220 ChemDiv3_007311 OC(COc1ccccc1)Cn2ccccc2=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M08 compound treatment 0.466 0.591 0.45 0.3139 0.364 0.34 0.511029412 0.52423097263097 0.526165409664039 0.7587 0.9847 3027125 ChemDiv3_007312 CC(=O)Nc1cccc(c1)c2nn3c(C)nnc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M09 compound treatment 0.3509 0.476 0.36 -0.2513 -0.201 -0.19 0.294871795 0.30807335563097 0.309210160854522 0.2806 0.5482 3119038 ChemDiv3_007313 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCc4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M10 compound treatment -1.2275 -1.1 -0.84 -0.5817 -0.531 -0.49 -1.446540881 -1.43333932036903 -1.43862841011579 -1.6006 -0.921 3027127 ChemDiv3_007314 COC(=O)c1c(C)ncc2COC(C)OCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M11 compound treatment -1.7593 -1.63 -1.25 -2.7328 -2.68 -2.48 -0.992248062 -0.97904650136903 -0.982659229170749 -2.7216 -0.9232 3119039 ChemDiv3_007315 Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M12 compound treatment -0.2581 -0.133 -0.1 0.2887 0.339 0.31 0.192307692 0.20550925263097 0.206267591473356 0.2415 0.6207 3027129 ChemDiv3_007316 O=C(CSc1ccccn1)N2CCN(C2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M13 compound treatment 5.887 6.01 1.42 0.8706 0.921 0.85 2.654639175 2.66784073563097 1.50729508506067 2.1795 0.9746 3119040 ChemDiv3_007317 CN(C)CCNC(=O)c1cc2ccccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M14 compound treatment 3.0842 3.21 1.24 1.9701 2.02 1.28 1.839416058 1.85261761863097 1.33050160284781 2.2248 0.9996 3119041 ChemDiv3_007318 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M15 compound treatment 3.9144 4.04 1.31 6.3955 6.45 1.72 4.027210884 4.04041244463097 1.68657594921015 2.7233 0.9931 3027131 ChemDiv3_007319 COCCn1c(nc(=S)c2COC(C)(C)Cc21)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M16 compound treatment -0.007 0.118 0.09 0.0469 0.0973 0.09 0.352941176 0.36614273663097 0.367493820611326 0.316 0.8126 3027133 ChemDiv3_007320 Cn1c(=N)n(CCCOc2ccc(F)cc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M17 compound treatment 0.3513 0.476 0.36 -0.0714 -0.0211 -0.02 0.989637306 1.00283886663097 1.00653938938352 0.7795 0.7284 3119042 ChemDiv3_007321 Cc1ccn2cc(cc2c1)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M18 compound treatment 3.2597 3.38 1.26 1.8844 1.93 1.26 2.320610687 2.33381224763097 1.44426062860658 2.2887 0.9978 3119043 ChemDiv3_007322 Cc1ccc2C(=O)NC(Nc2c1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M19 compound treatment 1.8537 1.98 1.08 1.4408 1.49 1.14 2.380952381 2.39415394163097 1.45646686907407 2.1204 0.9909 3027207 ChemDiv3_007323 CCOC(=O)c1ccc(Nc2nnc3n(CC=C)c(=O)c4c(C)c(C)sc4n23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M20 compound treatment 1.2242 1.35 0.93 2.2844 2.33 1.35 0.987538941 1.00074050163097 1.00443328131763 1.8943 0.9865 3119044 ChemDiv3_007324 CC1=C(C#N)C(N=C(N1)c2ccncc2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M21 compound treatment -0.4255 -0.301 -0.23 -0.7508 -0.701 -0.65 -0.181208054 -0.16800649336903 -0.168626445259584 -0.6044 -0.8531 3027209 ChemDiv3_007325 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M22 compound treatment 1.5027 1.63 1.0 0.9358 0.986 0.91 0.955128205 0.96832976563097 0.971902948171977 1.6669 0.9993 3119045 ChemDiv3_007326 CC1=C(C#N)C(N=C(Cc2ccccc2)N1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M23 mock treatment 0.1293 0.254 0.19 0.0538 0.104 0.1 0.167701863 0.18090342363097 0.181570965802934 0.2724 0.9641 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 M24 mock treatment 0.1287 0.253 0.19 0.036 0.0864 0.08 0.213675214 0.22687677463097 0.227713960638097 0.2893 0.9354 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N01 compound treatment 1.7186 1.84 1.05 2.1206 2.17 1.31 0.825174825 0.83837638563097 0.841470034065888 1.8506 0.984 1651520 ChemDiv3_007327 COc1ccc(cc1)C(OC(=O)c2ccccc2)c3nccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N02 compound treatment -0.2982 -0.174 -0.13 0.2551 0.305 0.28 0.138461538 0.15166309863097 0.15222274262352 0.1747 0.5028 1505116 ChemDiv3_007328 Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N03 compound treatment 5.8478 5.97 1.41 4.5104 4.56 1.61 5.86013986 5.87334142063097 1.82508531887255 2.7992 0.9946 3119046 ChemDiv3_007329 CC(=O)N1CN(Cc2c3CCCCc3sc12)C4CCS(=O)(=O)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N04 compound treatment 2.6203 2.74 1.19 1.8298 1.88 1.25 2.415789474 2.42899103463097 1.46333853983111 2.2533 0.996 1135097 ChemDiv3_007330 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)c(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N05 compound treatment 0.7604 0.885 0.68 0.3739 0.424 0.39 0.493421053 0.50662261363097 0.508492074988203 0.9103 0.9765 3119047 ChemDiv3_007331 Oc1ccc(NC(=O)CN2CC(=O)Oc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N06 compound treatment 2.9811 3.11 1.23 2.1643 2.21 1.32 7.906666667 7.91986822763097 1.92029500130126 2.583 0.9796 3027214 ChemDiv3_007332 CCOC(=O)C1=C(NC(=S)NC1CC)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N07 compound treatment 1.5215 1.65 1.01 -2.3538 -2.3 -2.13 -0.146341463 -0.13313990236903 -0.133631194893067 -0.7276 -0.308 3119048 ChemDiv3_007333 CC(C)(C)NC(=O)c1ccc(cc1)n2nc(c3CCc4occc4-c32)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N08 compound treatment 0.554 0.679 0.52 -0.106 -0.0556 -0.05 -1.414012739 -1.40081117836903 -1.40598023773646 -0.5425 -0.3619 3119179 ChemDiv3_007334 CCc1nnc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N09 compound treatment 0.3584 0.483 0.37 -0.4095 -0.359 -0.33 -0.309210526 -0.29600896536903 -0.297101252423068 -0.1507 -0.2605 3027218 ChemDiv3_007335 OC(=O)c1nn(c-2c1CCc3occc32)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N10 compound treatment 6.4493 6.57 1.44 4.2244 4.27 1.59 7.022058824 7.03526038463097 1.88414789247648 2.8334 0.9936 3119180 ChemDiv3_007336 COc1ccc(NC(=C2C(=O)CC(C)(C)CC2=O)CCCN3C(=O)c4ccccc4C3=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N11 compound treatment 3.118 3.24 1.24 2.7045 2.75 1.42 3.22826087 3.24146243063097 1.59465148391045 2.4571 0.9949 3027294 ChemDiv3_007337 CCOC(=O)c1ccc2nc(nc(NCCc3ccc(OC)cc3)c2c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N12 compound treatment 1.0461 1.17 0.87 0.4215 0.472 0.44 2.733333333 2.74653489363097 1.52067884326618 1.6348 0.9044 1740813 ChemDiv3_007338 COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCN(CC4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N13 compound treatment 0.9867 1.11 0.85 0.6 0.65 0.6 0.217391304 0.23059286463097 0.231443763185599 0.9709 0.9112 3027297 ChemDiv3_007339 COc1ccc(Cn2c(C)cc(O)cc2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N14 compound treatment 2.2826 2.41 1.15 0.6125 0.663 0.61 -0.145251397 -0.13204983636903 -0.132537106498075 0.9389 0.719 1296230 ChemDiv3_007340 Cc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N15 compound treatment 0.8816 1.01 0.77 1.39 1.44 1.12 0.378504673 0.39170623363097 0.393151648121871 1.3196 0.931 3027299 ChemDiv3_007341 OCn1c2CCCCc2c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N16 compound treatment 1.8 1.92 1.06 1.0424 1.09 0.99 1.994974874 2.00817643463097 1.37085950973895 1.9789 0.9898 3119181 ChemDiv3_007342 Cc1ccc(cc1C)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccs5)C(=O)CC(C)(C)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N17 compound treatment 2.3641 2.49 1.16 1.8902 1.94 1.26 2.37037037 2.38357193063097 1.45435448758992 2.2373 0.9955 3027303 ChemDiv3_007343 Brc1ccc(cc1)C(=O)C(C(=O)N2CCCCC2)n3ccccc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N18 compound treatment 0.7458 0.87 0.66 1.5271 1.58 1.17 1.252918288 1.26611984863097 1.13379084128319 1.7124 0.974 3119182 ChemDiv3_007344 CCOC(=O)c1cnc2c(OC)cccc2c1NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N19 compound treatment 2.3855 2.51 1.16 -0.1905 -0.14 -0.13 0.840163934 0.85336549463097 0.856514453585595 1.089 0.7524 3027305 ChemDiv3_007345 CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N20 compound treatment 0.9404 1.06 0.81 2.0955 2.15 1.31 1.8 1.81320156063097 1.31963612428516 1.9872 0.9794 1741518 ChemDiv3_007346 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC(C)C4)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N21 compound treatment -0.3667 -0.242 -0.18 -0.3456 -0.295 -0.27 -0.388157895 -0.37495633436903 -0.376339940941048 -0.4818 -0.9626 3027307 ChemDiv3_007347 COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N22 compound treatment 1.2533 1.38 0.94 3.3915 3.44 1.51 3.647686833 3.66088839363097 1.64635604381689 2.3621 0.9757 1286138 ChemDiv3_007348 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N23 mock treatment -0.1564 -0.0318 -0.02 -0.521 -0.471 -0.44 -0.620192308 -0.60699074736903 -0.609230571877202 -0.6174 -0.8237 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 N24 mock treatment 0.4439 0.569 0.43 0.2549 0.305 0.28 0.543209877 0.55641143763097 0.55846462209883 0.7361 0.9665 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O01 compound treatment -0.1257 -0.00107 0.0 0.4503 0.501 0.46 0.660714286 0.67391584663097 0.676402627914328 0.6577 0.802 1788832 ChemDiv3_007349 O=C(N(Cc1ccccc1)Cc2ccccc2)c3nc4ncccn4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O02 compound treatment 1.1286 1.25 0.9 0.75 0.8 0.74 1.763157895 1.77635945563097 1.3092277306153 1.7039 0.9717 3119183 ChemDiv3_007350 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccc4cccnc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O03 compound treatment -1.2443 -1.12 -0.85 0.1892 0.24 0.22 0.437956204 0.45115776463097 0.452822558077414 -0.1038 -0.1047 3027446 ChemDiv3_007351 COc1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O04 compound treatment 1.5701 1.69 1.02 1.6408 1.69 1.2 1.088709677 1.10191123763097 1.06088208553673 1.8931 0.9975 3119184 ChemDiv3_007352 OC(=O)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=O)O)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O05 compound treatment 2.0461 2.17 1.11 1.6082 1.66 1.19 1.427027027 1.44022858763097 1.20117934665957 2.0215 0.9994 3027447 ChemDiv3_007353 CCSC1=C(C#N)C(=O)NCS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O06 compound treatment 0.4646 0.589 0.45 0.6332 0.683 0.63 0.869822485 0.88302404563097 0.886282446038689 1.1367 0.9648 3119185 ChemDiv3_007354 Clc1ccccc1C2N=C(Nc3nc4ccccc4s3)NC5=C2C(=O)CCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O07 compound treatment 2.4115 2.54 1.16 1.4604 1.51 1.15 3.05 3.06320156063097 1.56984946154478 2.2403 0.9888 3027478 ChemDiv3_007355 COc1ccc(cc1)C2=Cc3ccccc3C(C)(C)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O08 compound treatment 1.3116 1.44 0.95 1.8167 1.87 1.25 1.834355828 1.84755738863097 1.32912194037721 2.0379 0.9908 3119186 ChemDiv3_007356 CC1(C)CC(=O)C2=C(C1)NCN(Cc3ccc4OCOc4c3)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O09 compound treatment 3.9328 4.06 1.31 3.787 3.84 1.55 2.7625 2.77570156063097 1.52551306924787 2.5315 0.9973 3119187 ChemDiv3_007357 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)Nc4ccccc4C(F)(F)F)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O10 compound treatment -4.237 -4.11 -3.14 -4.1342 -4.08 -3.78 -2.0125 -1.99929843936903 -2.00667594497856 -5.1537 -0.9709 3027482 ChemDiv3_007358 CCCC[N+]1(C)C2CCC1CC(O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O11 compound treatment -0.5878 -0.463 -0.35 0.3636 0.414 0.38 0.693548387 0.70674994763097 0.70935788829681 0.4268 0.4848 3027483 ChemDiv3_007359 OCCNS(=O)(=O)c1cccc2cccnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O12 compound treatment 1.1145 1.24 0.9 0.4706 0.521 0.48 0.156716418 0.16991797863097 0.170544983992363 0.8945 0.8666 3119188 ChemDiv3_007360 Cc1ccc2oc(c(CN3CCOCC3)c(=O)c2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O13 compound treatment -0.0578 0.0668 0.05 0.4008 0.451 0.42 -0.730769231 -0.71756767036903 -0.720215528942379 -0.1452 -0.1741 3027487 ChemDiv3_007361 CCCN1CC2CCCC3(C1)C(=O)NC4(CCCCC4)N=C23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O14 compound treatment 2.7928 2.92 1.21 1.9231 1.97 1.27 2.821428571 2.83463013163097 1.53508046448743 2.3191 0.9945 3119189 ChemDiv3_007362 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O15 compound treatment 2.4867 2.61 1.17 2.0052 2.06 1.29 2.891156463 2.90435802363097 1.54606931059297 2.3148 0.9933 3119190 ChemDiv3_007363 Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O16 compound treatment 1.1345 1.26 0.9 1.3567 1.41 1.11 2.26875 2.28195156063097 1.43344910958492 1.9916 0.9825 3027489 ChemDiv3_007364 CCn1c(=N)n(CCCOc2ccc(Br)cc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O17 compound treatment 1.2364 1.36 0.93 0.9608 1.01 0.94 1.723684211 1.73688577163097 1.29779421385669 1.8286 0.9871 3119191 ChemDiv3_007365 COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O18 compound treatment -0.4881 -0.363 -0.28 -0.179 -0.129 -0.12 -0.301675978 -0.28847441736903 -0.289538901585313 -0.3961 -0.947 3027491 ChemDiv3_007366 CN(C)C1=NC(N=C(C)O1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O19 compound treatment -1.1026 -0.978 -0.75 -0.1913 -0.141 -0.13 -0.699588477 -0.68638691636903 -0.688919716488366 -0.904 -0.8828 3119192 ChemDiv3_007367 CN(CCO)C(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O20 compound treatment -0.5128 -0.388 -0.3 -1.293 -1.24 -1.15 -0.570422535 -0.55722097436903 -0.559277146065664 -1.1583 -0.882 3027493 ChemDiv3_007368 FC(F)(F)C1(C2CC(C=C2)N1C(=O)c3ccncc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O21 compound treatment 2.2731 2.4 1.14 1.6225 1.67 1.2 1.945273632 1.95847519263097 1.35838226454008 2.1348 0.9973 3119193 ChemDiv3_007369 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCc5ccccc5C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O22 compound treatment 0.6901 0.815 0.62 0.3203 0.371 0.34 -0.364 -0.35079843936903 -0.352092902168229 0.3538 0.4464 1582951 ChemDiv3_007370 CCN1CCN(CC1)C(c2cccnc2)c3ccc4cccnc4c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O23 mock treatment 0.2444 0.369 0.28 0.1984 0.249 0.23 0.058394161 0.0715957216309696 0.0718599132231551 0.3371 0.9089 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 O24 mock treatment -0.1733 -0.0487 -0.04 -0.1017 -0.0514 -0.05 0.019480519 0.0326820796309696 0.0328026780474245 -0.03 -0.4364 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P01 compound treatment 2.2146 2.34 1.14 0.4167 0.467 0.43 0.521428571 0.53463013163097 0.536602942051597 1.2148 0.9148 1619302 ChemDiv3_007371 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P02 compound treatment -10.6416 -10.5 -8.03 -7.5799 -7.53 -6.97 -12.17763158 -12.164430019369 -12.2093173403099 -15.708 -0.9703 3119194 ChemDiv3_007372 Cc1ccc2NC(C3CC=CC3c2c1)c4ccc(/N=C/c5ccccc5)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P03 compound treatment 4.75 4.87 1.36 4.4114 4.46 1.6 4.013793103 4.02699466363097 1.68524467918572 2.6843 0.9961 3027529 ChemDiv3_007373 CC(=O)N1CN(CCCn2ccnc2)Cc3c4CCCCc4sc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P04 compound treatment 1.1976 1.32 0.92 1.0997 1.15 1.02 0.936440678 0.94964223863097 0.953146463315283 1.6693 0.9992 3027531 ChemDiv3_007374 O=S(=O)(Nc1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P05 compound treatment 1.0275 1.15 0.87 1.2941 1.34 1.09 0.697841727 0.71104328763097 0.713667070924059 1.5433 0.9852 3119195 ChemDiv3_007375 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3CC(=O)Oc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P06 compound treatment 0.1538 0.278 0.21 0.7819 0.832 0.77 1.038167939 1.05136949963097 1.03627815841752 1.1659 0.8908 1922912 ChemDiv3_007376 OC(CC(=O)/C=C/c1ccccc1)(c2ccccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P07 compound treatment 0.1082 0.233 0.18 0.3684 0.419 0.39 -0.133928571 -0.12072701036903 -0.12117249873569 0.2565 0.5785 3027533 ChemDiv3_007377 COC(=O)c1oc2CC(C)(C)c3nc4ccccc4nc3-c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P08 compound treatment -1.7079 -1.58 -1.21 -1.8474 -1.8 -1.66 -1.627296588 -1.61409502736903 -1.62005111420642 -2.5936 -0.9907 1600357 ChemDiv3_007378 CCc1ccc(cc1)N2NC(=O)C(=C(C)C)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P09 compound treatment 2.0818 2.21 1.11 1.474 1.52 1.15 1.913580247 1.92678180763097 1.35022622387173 2.0879 0.9963 3119196 ChemDiv3_007379 Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c3ccc(C)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P10 compound treatment 4.3941 4.52 1.34 3.2867 3.34 1.49 3.148148148 3.16134970863097 1.58373737548503 2.5519 0.9977 1389317 ChemDiv3_007380 S=C(NCCc1ccccc1)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P11 compound treatment 0.8235 0.948 0.72 0.6918 0.742 0.69 1.0078125 1.02101406063097 1.02095367104216 1.4039 0.9834 3119197 ChemDiv3_007381 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1Cc4ccccn4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P12 compound treatment -0.2228 -0.0982 -0.07 0.7312 0.782 0.72 0.392857143 0.40605870363097 0.407557079413617 0.6099 0.7313 1520017 ChemDiv3_007382 O=C(NCC1CCCO1)c2ccc3c(=O)n(c4ccccc4)c(=S)[nH]c3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P13 compound treatment 0.5882 0.713 0.54 0.7402 0.791 0.73 0.579710145 0.59291170563097 0.595099577810587 1.0803 0.992 3027536 ChemDiv3_007383 COc1ccc(CCn2c(C)cc(O)cc2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P14 compound treatment -4.1805 -4.06 -3.1 -5.0556 -5.01 -4.63 -4.895833333 -4.88263177236903 -4.90064891407264 -7.2921 -0.9826 1672880 ChemDiv3_007384 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P15 compound treatment 2.2754 2.4 1.14 1.4211 1.47 1.13 1.516666667 1.52986822763097 1.23254851355047 2.0273 0.9993 3027538 ChemDiv3_007385 O=C1CCC(=O)N1CCOP2(=O)COc3ccccc3OC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P16 compound treatment 3.1484 3.27 1.25 1.9246 1.97 1.27 1.429844098 1.44304565863097 1.20219716847643 2.1483 0.9997 3119321 ChemDiv3_007386 CCN(CC)CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4cccc(F)c4)C(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P17 compound treatment 2.9012 3.03 1.22 1.6927 1.74 1.21 1.272727273 1.28592883363097 1.14193218907602 2.0659 0.9995 3027592 ChemDiv3_007387 Oc1ccccc1CNCc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P18 compound treatment 7.6933 7.82 1.47 3.3646 3.41 1.5 5.171875 5.18507656063097 1.78139058765175 2.7482 0.9962 3119322 ChemDiv3_007388 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCC4(CC3)OCCO4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P19 compound treatment 0.8538 0.978 0.75 0.4805 0.531 0.49 0.765822785 0.77902434563097 0.781898982236832 1.1663 0.982 1582507 ChemDiv3_007389 CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P20 compound treatment -0.8766 -0.752 -0.57 -0.8278 -0.778 -0.72 -0.169934641 -0.15673308036903 -0.157311432833501 -0.8378 -0.897 3119323 ChemDiv3_007390 COC(=O)c1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P21 compound treatment 3.4237 3.55 1.27 3.7389 3.79 1.54 3.626315789 3.63951734963097 1.64392072681854 2.5743 0.9944 1257313 ChemDiv3_007391 O=C1N(CCSC(=S)N2CCSCC2)Cc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P22 compound treatment 4.6162 4.74 1.35 3.7902 3.84 1.55 2.994413408 3.00761496863097 1.56171768375168 2.5776 0.998 1190401 ChemDiv3_007392 Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c4ccccc24)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P23 mock treatment -0.2063 -0.0817 -0.06 -0.0547 -0.00437 0.0 0.008130081 0.0213316416309696 0.021410356395456 -0.026 -0.3933 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2021 P24 mock treatment 0.5291 0.654 0.5 0.1835 0.234 0.22 -0.051851852 -0.0386502913690304 -0.0387929127685024 0.3907 0.7165 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A01 compound treatment 7.4524 7.58 1.47 6.6031 6.65 1.73 9.136645963 9.14984752363097 1.96170859751811 2.9789 0.9932 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A02 compound treatment 10.3613 10.5 1.53 6.2903 6.34 1.72 6.013986014 6.02718757463097 1.83384819457749 2.9347 0.9974 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A03 compound treatment 0.5368 0.661 0.5 0.3539 0.404 0.37 -0.343283582 -0.33008202136903 -0.33130003960798 0.3163 0.4452 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A04 compound treatment -1.3468 -1.22 -0.93 -1.2358 -1.19 -1.1 -2.221052632 -2.20785107136903 -2.21599814603447 -2.4517 -0.9276 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A05 compound treatment -1.1842 -1.06 -0.81 -0.936 -0.886 -0.82 -0.707792208 -0.69459064736903 -0.697153719642977 -1.3428 -0.9975 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A06 compound treatment 3.2813 3.41 1.26 2.25 2.3 1.34 1.627659574 1.64086113463097 1.26868807023111 2.2332 0.9996 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A07 compound treatment 0.1711 0.296 0.23 0.0078 0.0581 0.05 -0.652542373 -0.63934081236903 -0.641700010143997 -0.2092 -0.3065 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A08 compound treatment -0.4179 -0.293 -0.22 -0.2762 -0.226 -0.21 -0.582857143 -0.56965558236903 -0.571757638356107 -0.5801 -0.8943 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A09 compound treatment 1.8498 1.97 1.07 0.0483 0.0986 0.09 0.45 0.46320156063097 0.464910796253129 0.9414 0.8017 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A10 compound treatment 1.3152 1.44 0.96 0.8765 0.927 0.86 0.813793103 0.82699466363097 0.830046312974483 1.5261 0.9982 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A11 compound treatment -3.6879 -3.56 -2.72 -4.8849 -4.83 -4.48 -3.947712418 -3.93451085736903 -3.94902938814433 -6.4345 -0.9809 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A12 compound treatment -0.2329 -0.108 -0.08 -2.0769 -2.03 -1.88 -0.686746988 -0.67354542736903 -0.676030841787829 -1.5214 -0.7621 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A13 compound treatment 3.2907 3.42 1.26 1.5417 1.59 1.17 1.774834437 1.78803599763097 1.31255350271391 2.1619 0.9989 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A14 compound treatment -3.3609 -3.24 -2.47 -2.8382 -2.79 -2.58 -2.039735099 -2.02653353836903 -2.03401154277939 -4.0906 -0.995 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A15 compound treatment -0.845 -0.72 -0.55 -0.7577 -0.707 -0.66 -0.664516129 -0.65131456836903 -0.653717949868807 -1.073 -0.9968 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A16 compound treatment -0.187 -0.0623 -0.05 -1.3824 -1.33 -1.23 -1.426573427 -1.41337186636903 -1.41858727526805 -1.5586 -0.8289 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A17 compound treatment 1.2154 1.34 0.93 0.3085 0.359 0.33 1.253623188 1.26682474863097 1.13408279466383 1.3819 0.92 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A18 compound treatment 4.5962 4.72 1.35 1.1391 1.19 1.03 3.775 3.78820156063097 1.66046845205693 2.3361 0.9824 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A19 compound treatment 0.0588 0.183 0.14 0.3846 0.435 0.4 0.178947368 0.19214892863097 0.192857967247179 0.4247 0.9075 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A20 compound treatment -0.3846 -0.26 -0.2 -0.1613 -0.111 -0.1 -0.428571429 -0.41536986836903 -0.416902602789055 -0.4146 -0.8765 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A21 compound treatment 0.4116 0.536 0.41 -0.4948 -0.445 -0.41 0.241258741 0.25446030163097 0.255399272154689 0.1461 0.2303 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A22 compound treatment 0.6323 0.757 0.58 0.8425 0.893 0.83 0.595375723 0.60857728363097 0.610822962532833 1.1634 0.9868 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A23 mock treatment 0.1342 0.259 0.2 -0.2636 -0.213 -0.2 0.409448819 0.42265037963097 0.424209979481196 0.2449 0.4822 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 A24 mock treatment 0.1754 0.3 0.23 0.0642 0.115 0.11 -0.045961473 -0.0327599123690304 -0.0328807979919625 0.1745 0.6855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B01 compound treatment 0.1468 0.271 0.21 0.4734 0.524 0.48 -1.195767196 -1.18256563536903 -1.18692935838145 -0.2857 -0.22 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B02 compound treatment -2.8779 -2.75 -2.1 -8.1931 -8.14 -7.54 -3.274193548 -3.26099198736903 -3.27302520172348 -7.4559 -0.8788 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B03 compound treatment 2.298 2.42 1.15 3.5848 3.64 1.53 1.727891156 1.74109271663097 1.29902697409631 2.2945 0.9931 3063254 Maybridge4_000377 Cc1ccc(cc1)S(=O)(=O)C[C@H]2O[C@H](C[C@@H]2O)n3cc(I)c(=O)[nH]c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B04 compound treatment -0.8798 -0.755 -0.58 -0.0756 -0.0253 -0.02 -0.482758621 -0.46955706036903 -0.471289748085208 -0.6183 -0.8302 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B05 compound treatment 0.5285 0.653 0.5 0.2949 0.345 0.32 0.105633803 0.11883536363097 0.119273871731879 0.5412 0.896 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B06 compound treatment -1.7311 -1.61 -1.23 -2.25 -2.2 -2.04 0.46350365 0.47670521063097 0.478464275359011 -1.6075 -0.6629 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B07 compound treatment 2.7828 2.91 1.21 1.0645 1.11 1.0 1.544444444 1.55764600463097 1.24186108951382 1.9929 0.9957 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B08 compound treatment 1.8107 1.94 1.07 2.5469 2.6 1.39 1.854460094 1.86766165463097 1.33457728982912 2.1907 0.9938 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B09 compound treatment 4.1288 4.25 1.32 3.4768 3.53 1.52 3.789115646 3.80231720663097 1.6619927699977 2.5997 0.9958 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B10 compound treatment -0.9064 -0.782 -0.6 -2.5655 -2.52 -2.33 -1.353276353 -1.34007479236903 -1.34501973160532 -2.4656 -0.895 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B11 compound treatment 0.9863 1.11 0.85 0.6058 0.656 0.61 0.657142857 0.67034441763097 0.672818020172744 1.2287 0.9899 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B12 compound treatment 1.2109 1.34 0.93 0.0 0.0503 0.05 0.887640449 0.90084200963097 0.904166159166869 1.0834 0.8367 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B13 compound treatment 3.7308 3.86 1.3 3.3776 3.43 1.51 3.031609195 3.04481075563097 1.5671809633424 2.5223 0.9968 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B14 compound treatment -0.628 -0.503 -0.38 0.4145 0.465 0.43 -0.208860759 -0.19565919836903 -0.196381190046261 -0.0867 -0.1422 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B15 compound treatment 0.6095 0.734 0.56 -0.0627 -0.0124 -0.01 0.19379845 0.20700001063097 0.20776385044074 0.4368 0.7309 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B16 compound treatment 1.7327 1.86 1.05 2.0345 2.08 1.3 1.766467066 1.77966862663097 1.31017283831319 2.1123 0.9953 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B17 compound treatment 0.5213 0.646 0.49 0.6436 0.694 0.64 1.013761468 1.02696302863097 1.02399044983698 1.2468 0.955 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B18 compound treatment 0.1006 0.225 0.17 0.1719 0.222 0.21 0.008264463 0.0214660236309696 0.0215452342713789 0.2305 0.8569 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B19 compound treatment 1.5 1.62 1.0 0.6359 0.686 0.64 1.067226891 1.08042845163097 1.05055943141752 1.5516 0.9793 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B20 compound treatment 0.6743 0.799 0.61 1.2553 1.31 1.08 -0.391959799 -0.37875823836903 -0.380155874146261 0.7546 0.5827 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B21 compound treatment 1.1346 1.26 0.9 1.2012 1.25 1.06 1.105882353 1.11908391363097 1.06899436278763 1.7487 0.9972 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B22 compound treatment 2.6696 2.79 1.2 3.2222 3.27 1.49 1.388429752 1.40163131263097 1.18701407677109 2.2343 0.9942 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B23 mock treatment -0.223 -0.0984 -0.08 -0.0896 -0.0392 -0.04 0.195918367 0.20911992763097 0.209891590034532 0.0569 0.2518 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 B24 mock treatment 0.3961 0.521 0.4 0.6009 0.651 0.6 0.495901639 0.50910319963097 0.510981814467628 0.8726 0.9864 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C01 compound treatment 0.0618 0.186 0.14 -0.443 -0.393 -0.36 0.011173184 0.0243747446309696 0.0244646885891626 -0.1136 -0.2905 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C02 compound treatment -0.1237 9.08E-4 0.0 -0.5294 -0.479 -0.44 -0.524663677 -0.511462116369031 -0.513349435719795 -0.5521 -0.8137 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C03 compound treatment 1.7846 1.91 1.06 1.3889 1.44 1.12 1.064171123 1.07737268363097 1.04907506242459 1.8679 0.9995 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C04 compound treatment 3.2017 3.33 1.25 4.4181 4.47 1.6 2.619354839 2.63255639963097 1.50112676270295 2.5146 0.9949 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C05 compound treatment -0.0933 0.0314 0.02 0.2147 0.265 0.25 0.138157895 0.15135945563097 0.151917979166518 0.2432 0.8398 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C06 compound treatment 0.4946 0.619 0.47 1.7163 1.77 1.22 0.033707865 0.0469094256309696 0.047082523625705 1.0049 0.7671 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C07 compound treatment 3.8125 3.94 1.3 2.966 3.02 1.45 3.706586826 3.71978838663097 1.65296782020657 2.5462 0.9953 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C08 compound treatment -0.086 0.0387 0.03 0.0108 0.0611 0.06 0.421052632 0.43425419263097 0.435856611098874 0.3013 0.6841 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C09 compound treatment 1.5568 1.68 1.01 -0.1783 -0.128 -0.12 0.201183432 0.21438499263097 0.215176083372897 0.6415 0.6146 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C10 compound treatment 1.9394 2.06 1.09 2.0146 2.06 1.29 0.434343434 0.44754499463097 0.449196456785589 1.6351 0.9345 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C11 compound treatment -4.1409 -4.02 -3.06 -4.8148 -4.76 -4.41 -5.019736842 -5.00653528136903 -5.02500963286918 -7.2178 -0.9812 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C12 compound treatment 0.58 0.705 0.54 0.7597 0.81 0.75 0.496551724 0.50975328463097 0.511634298311963 1.0389 0.9845 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C13 compound treatment 0.2703 0.395 0.3 -0.726 -0.676 -0.63 0.055900621 0.0691021816309696 0.0693571719428583 -0.1472 -0.2109 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C14 compound treatment 2.5527 2.68 1.18 1.3007 1.35 1.09 4.018072289 4.03127384963097 1.68566991840547 2.2869 0.981 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C15 compound treatment 1.5042 1.63 1.0 1.2136 1.26 1.06 1.375 1.38820156063097 1.18198708773116 1.8743 0.9976 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C16 compound treatment 4.3745 4.5 1.34 3.0529 3.1 1.47 2.053784861 2.06698642163097 1.38515136636394 2.42 0.9993 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C17 compound treatment -0.7389 -0.614 -0.47 -0.399 -0.349 -0.32 -0.957746479 -0.94454491836903 -0.94803033370098 -1.0044 -0.9083 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C18 compound treatment -0.7967 -0.672 -0.51 -0.8251 -0.775 -0.72 -0.890243902 -0.87704234136903 -0.880278669005683 -1.2185 -0.9779 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C19 compound treatment 0.4433 0.568 0.43 1.2747 1.33 1.08 0.956284153 0.96948571363097 0.973063161674659 1.4382 0.9461 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C20 compound treatment 0.4922 0.617 0.47 -0.0307 0.0197 0.02 -0.032653061 -0.0194515003690304 -0.0195232773235163 0.271 0.5748 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C21 compound treatment 0.7228 0.847 0.65 0.3084 0.359 0.33 0.271966527 0.28516808763097 0.286220371334457 0.7304 0.9348 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C22 compound treatment 0.2857 0.41 0.31 0.3211 0.371 0.34 0.697777778 0.71097933863097 0.71360288594923 0.7914 0.929 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C23 mock treatment 0.3968 0.521 0.4 0.1567 0.207 0.19 0.105633803 0.11883536363097 0.119273871731879 0.4093 0.8946 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 C24 mock treatment 0.2089 0.334 0.25 0.0678 0.118 0.11 0.295154185 0.30835574563097 0.309493592886951 0.3888 0.936 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D01 compound treatment 4.2036 4.33 1.33 0.4821 0.532 0.49 -0.611111111 -0.59790955036903 -0.600115864831633 0.7057 0.4583 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D02 compound treatment -4.0099 -3.89 -2.96 -4.5795 -4.53 -4.19 -4.638157895 -4.62495633436903 -4.64202264154396 -6.8132 -0.9841 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D03 compound treatment 3.2012 3.33 1.25 2.2262 2.28 1.34 2.784615385 2.79781694563097 1.52913454977362 2.3767 0.9964 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D04 compound treatment 12.6967 12.8 1.57 3.3224 3.37 1.5 5.641221374 5.65442293463097 1.81202502057557 2.8177 0.9966 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D05 compound treatment 2.2299 2.35 1.14 1.1089 1.16 1.02 0.22 0.23320156063097 0.234062085396972 1.3808 0.8933 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D06 compound treatment 0.908 1.03 0.79 -0.1818 -0.132 -0.12 -3.513888889 -3.50068732836903 -3.51360502984556 -1.6439 -0.4563 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D07 compound treatment 1.239 1.36 0.93 1.0 1.05 0.97 1.741758242 1.75495980263097 1.30306623822236 1.853 0.9882 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D08 compound treatment 1.0249 1.15 0.87 0.9345 0.985 0.91 0.826388889 0.83959044963097 0.842688578019353 1.5135 0.9995 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D09 compound treatment 1.9069 2.03 1.08 0.0149 0.0652 0.06 2.049751244 2.06295280463097 1.3841869385308 1.4603 0.8299 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D10 compound treatment 1.3487 1.47 0.96 3.4805 3.53 1.52 2.589189189 2.60239074963097 1.49576797363396 2.2958 0.9819 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D11 compound treatment 0.1441 0.269 0.21 0.3926 0.443 0.41 0.120689655 0.13389121563097 0.134385280536405 0.4328 0.9057 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D12 compound treatment -0.8077 -0.683 -0.52 -0.6966 -0.646 -0.6 -0.904494382 -0.89129282136903 -0.894581733949515 -1.1629 -0.9725 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D13 compound treatment -0.2386 -0.114 -0.09 -0.0732 -0.0229 -0.02 -0.129251701 -0.11605014036903 -0.116478370864638 -0.1297 -0.8828 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D14 compound treatment 0.2624 0.387 0.3 0.6273 0.678 0.63 0.267515924 0.28071748463097 0.281753345399316 0.6954 0.9291 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D15 compound treatment 2.6418 2.77 1.19 1.9723 2.02 1.28 1.86637931 1.87958087063097 1.33777903259185 2.2015 0.9989 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D16 compound treatment -0.354 -0.229 -0.18 -0.1564 -0.106 -0.1 0.393867925 0.40706948563097 0.408571591246907 0.0781 0.1716 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D17 compound treatment 3.3645 3.49 1.27 3.7031 3.75 1.54 2.585227273 2.59842883363097 1.49505820863202 2.4833 0.9965 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D18 compound treatment 1.7888 1.91 1.06 1.2404 1.29 1.07 0.346153846 0.35935540663097 0.36068144504326 1.4408 0.9283 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D19 compound treatment 0.5459 0.671 0.51 0.4107 0.461 0.43 0.191082803 0.20428436363097 0.20503818257513 0.6603 0.947 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D20 compound treatment -1.7487 -1.62 -1.24 -0.9245 -0.874 -0.81 -0.490636704 -0.47743514336903 -0.479196901583329 -1.4595 -0.9381 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D21 compound treatment 1.3024 1.43 0.95 1.1892 1.24 1.05 1.75177305 1.76497461063097 1.30596052138736 1.9111 0.991 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D22 compound treatment 1.3478 1.47 0.96 0.638 0.688 0.64 0.767634855 0.78083641563097 0.783717738860662 1.3769 0.9862 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D23 mock treatment 0.1917 0.316 0.24 0.1648 0.215 0.2 0.28342246 0.29662402063097 0.297718577267955 0.4263 0.9868 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 D24 mock treatment 0.0 0.125 0.1 -0.1107 -0.0604 -0.06 -0.296774194 -0.28357263336903 -0.284619029770985 -0.1417 -0.4642 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E01 compound treatment 0.6276 0.752 0.57 0.32 0.37 0.34 0.182432432 0.19563399263097 0.196355891297837 0.6428 0.9223 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E02 compound treatment -0.0461 0.0786 0.06 0.1771 0.227 0.21 0.296296296 0.30949785663097 0.310639918330449 0.3355 0.8829 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E03 compound treatment -0.1258 -0.00114 0.0 -0.0435 0.00684 0.01 -0.880952381 -0.86775082036903 -0.870952861854626 -0.4997 -0.5737 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E04 compound treatment -0.4843 -0.36 -0.27 -0.0038 0.0465 0.04 -0.368055556 -0.35485399536903 -0.356163423361294 -0.3392 -0.751 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E05 compound treatment -2.7265 -2.6 -1.99 -8.9146 -8.86 -8.21 -3.889473684 -3.87627212336903 -3.89057575046697 -8.1315 -0.8745 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E06 compound treatment 3.4615 3.59 1.27 2.9614 3.01 1.45 4.522123894 4.53532545463097 1.73172832894883 2.5753 0.9921 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E07 compound treatment 1.1257 1.25 0.9 0.532 0.582 0.54 0.286713287 0.29991484763097 0.301021547574915 1.0047 0.9205 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E08 compound treatment -0.0411 0.0835 0.06 -0.2143 -0.164 -0.15 -0.33 -0.31679843936903 -0.317967440563406 -0.2344 -0.6547 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E09 compound treatment 7.0526 7.18 1.46 0.0613 0.112 0.1 6.852941176 6.86614273663097 1.87647051718108 1.9838 0.8344 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E10 compound treatment 1.4563 1.58 0.99 2.2149 2.27 1.33 1.94 1.95320156063097 1.35703610844522 2.1257 0.9908 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E11 compound treatment -2.32 -2.2 -1.68 -1.7027 -1.65 -1.53 -2.40625 -2.39304843936903 -2.40187890106383 -3.2373 -0.9798 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E12 compound treatment -0.1414 -0.0168 -0.01 -0.2366 -0.186 -0.17 -0.04040404 -0.0272024793690304 -0.0273028578018778 -0.1227 -0.701 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E13 compound treatment 0.6166 0.741 0.57 0.947 0.997 0.92 0.134680135 0.14788169563097 0.148427386067965 0.9454 0.8649 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E14 compound treatment 3.1776 3.3 1.25 1.7276 1.78 1.22 2.146825397 2.16002695763097 1.40678049490413 2.2401 0.9981 3178543 Maybridge4_000454 CC(C)(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E15 compound treatment -0.3177 -0.193 -0.15 0.1859 0.236 0.22 -0.346456693 -0.33325513236903 -0.334484859537343 -0.1519 -0.3566 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E16 compound treatment -1.16 -1.04 -0.79 0.0057 0.056 0.05 -1.612612613 -1.59941105236903 -1.60531295464557 -1.353 -0.7559 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E17 compound treatment 0.3783 0.503 0.38 0.8931 0.943 0.87 0.878612717 0.89181427763097 0.895105114409674 1.2427 0.9499 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E18 compound treatment 0.4337 0.558 0.43 1.7157 1.77 1.22 1.894039735 1.90724129563097 1.3451176027147 1.7274 0.9258 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E19 compound treatment 0.1762 0.301 0.23 0.7101 0.76 0.7 0.697297297 0.71049885763097 0.713120631951661 0.9508 0.9248 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E20 compound treatment -0.2062 -0.0816 -0.06 -0.1797 -0.129 -0.12 -0.184931507 -0.17172994636903 -0.172363637976903 -0.2046 -0.9346 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E21 compound treatment 1.9793 2.1 1.1 -0.389 -0.339 -0.31 1.981132075 1.99433363563097 1.36742191840766 1.242 0.6973 3178545 Maybridge4_000461 CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E22 compound treatment 3.9116 4.04 1.31 4.3691 4.42 1.6 1.536480687 1.54968224763097 1.23921014777018 2.3947 0.9937 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E23 mock treatment 0.0 0.125 0.1 0.2269 0.277 0.26 0.241666667 0.25486822763097 0.255808703420883 0.3508 0.9363 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 E24 mock treatment 0.5789 0.704 0.54 -0.0288 0.0215 0.02 0.084033613 0.0972351736309696 0.0975939760112348 0.3778 0.6919 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F01 compound treatment 0.6829 0.808 0.62 3.4262 3.48 1.51 0.208201893 0.22140345363097 0.222220442825263 1.3564 0.8237 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F02 compound treatment 1.4302 1.55 0.98 1.1989 1.25 1.06 0.797468354 0.81066991463097 0.813661324880134 1.6481 0.9943 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F03 compound treatment -1.4839 -1.36 -1.04 -0.6061 -0.556 -0.51 -0.784 -0.77079843936903 -0.773642721992517 -1.3426 -0.9641 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F04 compound treatment 0.1049 0.23 0.18 0.5444 0.595 0.55 1.570815451 1.58401701163097 1.25053293318848 1.1411 0.8283 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F05 compound treatment 2.6135 2.74 1.19 2.1808 2.23 1.33 2.37890625 2.39210781063097 1.45605934052313 2.2932 0.9966 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F06 compound treatment 0.4611 0.586 0.45 -0.3827 -0.332 -0.31 -0.648148148 -0.63494658736903 -0.637289570246337 -0.2876 -0.3436 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F07 compound treatment -3.4535 -3.33 -2.54 -2.9077 -2.86 -2.65 -4.044155844 -4.03095428336903 -4.04582869493847 -5.33 -0.976 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F08 compound treatment 0.5697 0.694 0.53 1.3235 1.37 1.1 0.878640777 0.89184233763097 0.895133277952398 1.459 0.9628 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F09 compound treatment 3.4048 3.53 1.27 1.8208 1.87 1.25 2.339506173 2.35270773363097 1.44812522420809 2.2895 0.9977 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F10 compound treatment 2.6308 2.76 1.19 1.4154 1.47 1.13 1.66539924 1.67860080063097 1.28035359017158 2.0809 0.9987 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F11 compound treatment -0.5485 -0.424 -0.32 -1.6057 -1.56 -1.44 -0.912087912 -0.89888635136903 -0.902203284433635 -1.5392 -0.8897 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F12 compound treatment -0.2031 -0.0785 -0.06 -0.2426 -0.192 -0.18 -0.237804878 -0.22460331736903 -0.225432114211553 -0.2676 -0.9117 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F13 compound treatment -1.3556 -1.23 -0.94 -0.9979 -0.948 -0.88 -1.1352657 -1.12206413936903 -1.1262046090055 -1.6992 -0.9942 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F14 compound treatment 0.8176 0.942 0.72 1.2628 1.31 1.08 0.675675676 0.68887723663097 0.691419226149616 1.438 0.978 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F15 compound treatment -0.6019 -0.477 -0.36 -0.5797 -0.529 -0.49 -0.825396825 -0.81219526436903 -0.815192303230726 -0.9639 -0.9464 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F16 compound treatment -0.1588 -0.0341 -0.03 0.0284 0.0787 0.07 0.070652174 0.0838537346309696 0.0841631588697117 0.0756 0.6615 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F17 compound treatment -0.0758 0.0488 0.04 0.0345 0.0848 0.08 0.693877551 0.70707911163097 0.709688266927507 0.4766 0.6666 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F18 compound treatment 0.7798 0.904 0.69 1.0205 1.07 0.98 0.436065574 0.44926713463097 0.450924951563475 1.2257 0.956 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F19 compound treatment 0.5285 0.653 0.5 0.3897 0.44 0.41 0.61281337 0.62601493063097 0.628324955273332 0.8858 0.9847 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F20 compound treatment 0.8041 0.929 0.71 1.2938 1.34 1.09 1.368663594 1.38186515463097 1.1795972328582 1.7204 0.9795 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F21 compound treatment 0.1678 0.292 0.22 0.1399 0.19 0.18 0.076023392 0.0892249526309696 0.0895541969176569 0.2822 0.9469 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F22 compound treatment 0.8132 0.938 0.72 0.3232 0.373 0.35 0.479381443 0.49258300363097 0.494400658164624 0.8983 0.9597 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F23 mock treatment -0.0131 0.112 0.09 0.314 0.364 0.34 0.380165289 0.39336684963097 0.394818391873293 0.4719 0.8967 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 F24 mock treatment 0.2136 0.338 0.26 -0.2792 -0.229 -0.21 0.329787234 0.34298879463097 0.344254439472464 0.2254 0.47 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G01 compound treatment 0.0408 0.165 0.13 0.0 0.0503 0.05 0.158844765 0.17204632563097 0.172681184693253 0.1995 0.9112 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G02 compound treatment -0.4742 -0.35 -0.27 0.5529 0.603 0.56 0.152317881 0.16551944163097 0.166130216183219 0.2644 0.4126 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G03 compound treatment -1.3979 -1.27 -0.97 -1.6921 -1.64 -1.52 -1.811074919 -1.79787335836903 -1.80450759592227 -2.4805 -0.9721 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G04 compound treatment 0.3662 0.491 0.37 -0.6939 -0.644 -0.6 0.169117647 0.18231920763097 0.18299197411272 -0.0222 -0.0305 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G05 compound treatment 2.3736 2.5 1.16 2.0066 2.06 1.29 1.992592593 2.00579415363097 1.37026995183001 2.2048 0.9976 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G06 compound treatment -0.9199 -0.795 -0.61 -1.4206 -1.37 -1.27 -1.129807692 -1.11660613136903 -1.12072646069836 -1.73 -0.962 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G07 compound treatment 0.7634 0.888 0.68 0.2278 0.278 0.26 0.958823529 0.97202508963097 0.975611908091959 1.1032 0.9076 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G08 compound treatment 2.102 2.23 1.12 1.8354 1.89 1.25 1.278350515 1.29155207563097 1.14421971236838 2.0282 0.9988 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G09 compound treatment 3.7258 3.85 1.3 2.4537 2.5 1.38 1.020242915 1.03344447563097 1.02728027690105 2.1364 0.9927 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G10 compound treatment 1.2148 1.34 0.93 1.3529 1.4 1.11 0.083333333 0.0965348936309696 0.0968911119449811 1.2332 0.8499 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G11 compound treatment -0.6032 -0.479 -0.37 -0.2014 -0.151 -0.14 -0.704 -0.69079843936903 -0.693347518216463 -0.6919 -0.8692 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G12 compound treatment 0.5349 0.66 0.5 0.6727 0.723 0.67 0.378205128 0.39140668863097 0.392850997786682 0.9039 0.9771 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G13 compound treatment 0.2402 0.365 0.28 -0.9116 -0.861 -0.8 0.0 0.0132015606309696 0.0132502750128206 -0.292 -0.3457 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G14 compound treatment 0.8076 0.932 0.71 0.9701 1.02 0.94 1.045238095 1.05843965563097 1.03978722589357 1.5566 0.9884 3178631 Maybridge4_000498 CC(C)(C)C(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C(C)(C)C)n2cnc3c(N)ncnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G15 compound treatment -0.3349 -0.21 -0.16 -1.1586 -1.11 -1.03 -0.540816327 -0.52761476636903 -0.529561689760711 -0.9909 -0.8499 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G16 compound treatment 5.6935 5.82 1.41 3.8618 3.91 1.56 6.779661017 6.79286257763097 1.87305723465405 2.7917 0.9928 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G17 compound treatment 3.3191 3.44 1.26 2.7172 2.77 1.42 2.59375 2.60695156063097 1.4965833071148 2.4124 0.9976 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G18 compound treatment -0.7129 -0.588 -0.45 -0.0655 -0.0152 -0.01 -0.752941176 -0.73973961536903 -0.74246928946596 -0.6959 -0.802 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G19 compound treatment 0.614 0.739 0.56 0.1028 0.153 0.14 -0.202453988 -0.18925242736903 -0.189950777758867 0.2976 0.4867 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G20 compound treatment -0.0604 0.0642 0.05 -0.2773 -0.227 -0.21 -0.587719298 -0.57451773736903 -0.576637734937554 -0.426 -0.6918 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G21 compound treatment 1.1005 1.23 0.89 0.426 0.476 0.44 0.816568047 0.82976960763097 0.832831496648823 1.2505 0.9637 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G22 compound treatment 0.586 0.711 0.54 1.7112 1.76 1.22 -0.095975232 -0.0827736713690304 -0.0830791101233562 0.9693 0.7248 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G23 mock treatment -0.002 0.123 0.09 0.0172 0.0676 0.06 0.06870229 0.0819038506309696 0.0822060797057158 0.1376 0.9872 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 G24 mock treatment -0.3385 -0.214 -0.16 0.0 0.0503 0.05 -0.152671756 -0.13947019536903 -0.139984846973031 -0.1481 -0.6734 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H01 compound treatment -7.1089 -6.98 -5.33 -6.5664 -6.52 -6.03 -6.302564103 -6.28936254236903 -6.3125705870126 -10.2052 -0.9975 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H02 compound treatment 0.6329 0.757 0.58 -0.2398 -0.189 -0.18 0.119496855 0.13269841563097 0.133188079048104 0.3093 0.5001 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H03 compound treatment 0.9716 1.1 0.84 0.9943 1.04 0.97 0.9 0.91320156063097 0.916571317493438 1.5706 0.9982 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H04 compound treatment -4.5018 -4.38 -3.34 -4.939 -4.89 -4.53 -3.209090909 -3.19588934836903 -3.20768233091268 -6.394 -0.9873 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H05 compound treatment 4.4403 4.56 1.34 3.5183 3.57 1.52 2.673796791 2.68699835163097 1.51060009263206 2.5262 0.9985 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H06 compound treatment 5.6995 5.82 1.41 3.1048 3.16 1.47 4.993377483 5.00657904363097 1.76867092716387 2.684 0.9949 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H07 compound treatment 2.0749 2.2 1.11 1.2468 1.3 1.07 0.52688172 0.54008328063097 0.542076213428799 1.5761 0.9614 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H08 compound treatment 5.1561 5.28 1.38 2.7168 2.77 1.42 4.352631579 4.36583313963097 1.71707995783834 2.6092 0.9951 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H09 compound treatment -0.7333 -0.609 -0.46 0.7401 0.79 0.73 1.219047619 1.23224917963097 1.1195626292132 0.8008 0.5655 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H10 compound treatment 0.7556 0.88 0.67 0.6667 0.717 0.66 0.777777778 0.79097933863097 0.793898089725285 1.2295 0.9965 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H11 compound treatment -3.0273 -2.9 -2.21 -2.8365 -2.79 -2.58 -4.930327869 -4.91712630836903 -4.93527073653865 -5.6177 -0.9373 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H12 compound treatment 0.9884 1.11 0.85 -0.0562 -0.00586 -0.01 2.058823529 2.07202508963097 1.38635289308446 1.2876 0.792 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H13 compound treatment -9.2248 -9.1 -6.94 -4.3393 -4.29 -3.97 -5.623794212 -5.61059265136903 -5.63129600307641 -9.5535 -0.9765 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H14 compound treatment 1.963 2.09 1.09 1.4223 1.47 1.14 0.905325444 0.91852700463097 0.921916412633163 1.8197 0.9961 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H15 compound treatment -8.1803 -8.06 -6.15 -8.5622 -8.51 -7.88 -9.537974684 -9.52477312336903 -9.55991998577009 -13.6191 -0.9847 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H16 compound treatment -0.4739 -0.349 -0.27 -0.1741 -0.124 -0.11 -0.390410959 -0.37720939836903 -0.378601318853555 -0.4387 -0.9196 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H17 compound treatment -0.7985 -0.674 -0.51 -2.4735 -2.42 -2.24 -2.872246696 -2.85904513536903 -2.86959514686743 -3.2491 -0.8832 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H18 compound treatment -0.3587 -0.234 -0.18 -0.2414 -0.191 -0.18 -0.079754601 -0.0665530403690304 -0.0667986242293413 -0.2438 -0.9374 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H19 compound treatment 1.9606 2.09 1.09 0.6947 0.745 0.69 2.217877095 2.23107865563097 1.42254148529905 1.8514 0.9629 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H20 compound treatment 2.4324 2.56 1.17 1.6963 1.75 1.22 1.835227273 1.84842883363097 1.32935985460333 2.1425 0.9985 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H21 compound treatment 1.6473 1.77 1.03 0.7926 0.843 0.78 -0.051181102 -0.0379795413690304 -0.0381196876693425 1.0257 0.7913 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H22 compound treatment 1.7379 1.86 1.05 2.1695 2.22 1.32 1.055335968 1.06853752863097 1.04476046201041 1.9759 0.9936 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H23 mock treatment 0.4709 0.596 0.45 0.5053 0.556 0.51 0.274193548 0.28739510863097 0.288455610147064 0.7259 0.975 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 H24 mock treatment -0.1277 -0.00301 0.0 -0.3273 -0.277 -0.26 -0.225 -0.21179843936903 -0.212579985607334 -0.2721 -0.8169 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I01 compound treatment -1.2834 -1.16 -0.88 -1.6889 -1.64 -1.52 -0.282131661 -0.26893010036903 -0.269922465133077 -1.5424 -0.8681 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I02 compound treatment 4.6708 4.8 1.36 1.5136 1.56 1.16 3.361502347 3.37470390763097 1.61202051041952 2.3863 0.9912 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I03 compound treatment 1.1195 1.24 0.9 1.2571 1.31 1.08 1.145454545 1.15865610563097 1.08723339258947 1.7687 0.9964 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I04 compound treatment -0.6506 -0.526 -0.4 -0.2337 -0.183 -0.17 -0.82278481 -0.80958324936903 -0.812570649772087 -0.7989 -0.8664 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I05 compound treatment -0.3961 -0.271 -0.21 -0.601 -0.551 -0.51 -0.489270386 -0.47606882536903 -0.477825541805417 -0.6899 -0.9465 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I06 compound treatment 2.5946 2.72 1.19 2.8724 2.92 1.44 3.278947368 3.29214892863097 1.60137079299211 2.4421 0.9927 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I07 compound treatment 2.9477 3.07 1.23 3.3285 3.38 1.5 0.424242424 0.43744398463097 0.439058173581914 1.8275 0.9199 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I08 compound treatment 1.0775 1.2 0.88 0.8967 0.947 0.88 1.205673759 1.21887531963097 1.11383457062897 1.66 0.9935 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I09 compound treatment 1.15 1.27 0.91 -0.5982 -0.548 -0.51 0.840764331 0.85396589163097 0.857117066078864 0.7259 0.5387 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I10 compound treatment -0.0211 0.104 0.08 -0.071 -0.0207 -0.02 0.230769231 0.24397079163097 0.244871055367677 0.1759 0.6819 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I11 compound treatment -1.2778 -1.15 -0.88 -1.7436 -1.69 -1.57 -1.434108527 -1.42090696636903 -1.42615018014272 -2.2367 -0.9746 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I12 compound treatment -3.5894 -3.46 -2.64 -2.9769 -2.93 -2.71 -2.395652174 -2.38245061336903 -2.39124196858567 -4.4716 -0.9986 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I13 compound treatment -0.6359 -0.511 -0.39 0.4397 0.49 0.45 0.113475177 0.12667673763097 0.127144180772057 0.1101 0.18 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I14 compound treatment -2.5493 -2.42 -1.85 -4.0206 -3.97 -3.68 -4.179824561 -4.16662300036903 -4.18199803590786 -5.6052 -0.9553 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I15 compound treatment -0.4079 -0.283 -0.22 1.9254 1.98 1.27 1.237410072 1.25061163263097 1.12732514582797 1.2607 0.7357 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I16 compound treatment -0.1309 -0.00628 0.0 -2.3133 -2.26 -2.1 -0.288888889 -0.27568732836903 -0.276704627623343 -1.3723 -0.6493 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I17 compound treatment 0.5306 0.655 0.5 0.1451 0.195 0.18 0.938864629 0.95206618963097 0.955579358808885 0.9449 0.864 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I18 compound treatment 0.7884 0.913 0.7 1.5322 1.58 1.17 1.389671362 1.40287292263097 1.18747623304102 1.763 0.976 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I19 compound treatment -3.035 -2.91 -2.22 -3.9419 -3.89 -3.6 -2.825806452 -2.81260489136903 -2.82298353617506 -4.9926 -0.9813 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I20 compound treatment 0.4941 0.619 0.47 0.3594 0.41 0.38 0.0 0.0132015606309696 0.0132502750128206 0.4993 0.8241 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I21 compound treatment -0.5089 -0.384 -0.29 -0.9025 -0.852 -0.79 -0.821192053 -0.80799049236903 -0.810972015423578 -1.0931 -0.9351 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I22 compound treatment -0.7595 -0.635 -0.48 -0.1783 -0.128 -0.12 -0.768115942 -0.75491438136903 -0.757700051068759 -0.7856 -0.866 3062641 Maybridge4_000550 OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I23 mock treatment -0.4634 -0.339 -0.26 0.0148 0.0651 0.06 0.234042553 0.24724411363097 0.24815645608036 0.0288 0.0794 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 I24 mock treatment 0.3291 0.454 0.35 0.2346 0.285 0.26 0.19858156 0.21178312063097 0.212564610342407 0.4749 0.9804 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J01 compound treatment 2.4545 2.58 1.17 1.3049 1.36 1.1 1.0 1.01320156063097 1.01694032221351 1.8944 0.9984 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J02 compound treatment -1.5181 -1.39 -1.06 -1.1367 -1.09 -1.01 -0.338888889 -0.32568732836903 -0.326889129983378 -1.3834 -0.9224 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J03 compound treatment -1.462 -1.34 -1.02 -1.3558 -1.31 -1.21 -1.195652174 -1.18245061336903 -1.18681391194484 -1.9723 -0.9973 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J04 compound treatment 2.0 2.12 1.1 2.5602 2.61 1.39 2.210144928 2.22334648863097 1.42085659466622 2.2613 0.9939 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J05 compound treatment 1.1835 1.31 0.92 1.2743 1.32 1.08 1.291925466 1.30512702663097 1.14969969537889 1.8197 0.9957 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J06 compound treatment -2.7371 -2.61 -1.99 -2.827 -2.78 -2.57 -2.587301587 -2.57410002636903 -2.58359857696562 -4.1271 -0.9934 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J07 compound treatment 0.2136 0.338 0.26 -0.3498 -0.299 -0.28 -0.72826087 -0.71505930936903 -0.717697911971892 -0.4255 -0.5243 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J08 compound treatment 0.7769 0.902 0.69 0.6571 0.707 0.66 0.671328671 0.68453023163097 0.687056180495985 1.1721 0.9997 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J09 compound treatment 2.2441 2.37 1.14 1.545 1.6 1.17 2.083333333 2.09653489363097 1.39214725822132 2.139 0.9959 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J10 compound treatment -0.5377 -0.413 -0.32 -0.4167 -0.366 -0.34 -0.386666667 -0.37346510636903 -0.374843210239341 -0.5943 -0.9975 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J11 compound treatment 0.131 0.256 0.2 -0.0862 -0.0359 -0.03 -0.105263158 -0.0920615973690304 -0.0924013090086927 0.0401 0.1835 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J12 compound treatment 0.1657 0.29 0.22 -0.1429 -0.0925 -0.09 -0.035897436 -0.0226958753690304 -0.022779624220403 0.0653 0.2736 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J13 compound treatment 0.8406 0.965 0.74 1.414 1.46 1.13 1.053571429 1.06677298963097 1.04389466676051 1.6818 0.9851 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J14 compound treatment 0.8396 0.964 0.74 0.8345 0.885 0.82 0.698795181 0.71199674163097 0.714624043214323 1.3104 0.9982 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J15 compound treatment 0.0531 0.178 0.14 0.1051 0.155 0.14 0.06 0.0732015606309696 0.0734716778448618 0.2038 0.9661 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J16 compound treatment 1.2457 1.37 0.94 1.1982 1.25 1.06 1.601010101 1.61421166163097 1.26026616559545 1.8776 0.9925 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J17 compound treatment 3.2273 3.35 1.25 2.2996 2.35 1.35 4.267973856 4.28117541663097 1.70945910846875 2.4902 0.9908 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J18 compound treatment 1.8352 1.96 1.07 1.837 1.89 1.25 1.808219178 1.82142073863097 1.32192452032977 2.1045 0.9963 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J19 compound treatment 5.5895 5.71 1.4 6.4204 6.47 1.72 3.213483146 3.22668470663097 1.59266572373206 2.7233 0.9965 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J20 compound treatment -0.7585 -0.634 -0.48 -0.2373 -0.187 -0.17 -0.342042755 -0.32884119436903 -0.330054633897782 -0.5698 -0.9331 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J21 compound treatment -0.9091 -0.784 -0.6 -0.6512 -0.601 -0.56 -0.513368984 -0.50016742336903 -0.502013064769508 -0.9567 -0.9974 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J22 compound treatment 1.9086 2.03 1.09 1.8571 1.91 1.26 1.827956989 1.84115854963097 1.32737093862924 2.1182 0.9966 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J23 mock treatment 0.1145 0.239 0.18 0.0494 0.0997 0.09 0.237179487 0.25038104763097 0.251304965514885 0.3037 0.9375 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 J24 mock treatment -0.0882 0.0364 0.03 -0.4 -0.35 -0.32 -0.085308057 -0.0721064963690304 -0.0723725727441082 -0.2127 -0.6388 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K01 compound treatment -1.4537 -1.33 -1.01 0.1824 0.233 0.22 0.190140845 0.20334240563097 0.204092748705649 -0.3433 -0.3248 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K02 compound treatment 1.5754 1.7 1.02 1.7682 1.82 1.23 1.711229947 1.72443150763097 1.29412448790769 2.048 0.995 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K03 compound treatment -1.3924 -1.27 -0.97 -2.0041 -1.95 -1.81 -2.220338983 -2.20713742236903 -2.21528186363597 -2.8821 -0.9545 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K04 compound treatment 1.8681 1.99 1.08 1.4181 1.47 1.13 0.485915493 0.49911705363097 0.500958819117535 1.5661 0.9534 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K05 compound treatment 1.6542 1.78 1.04 1.3468 1.4 1.11 1.593103448 1.60630500863097 1.25773731603324 1.965 0.9967 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K06 compound treatment 0.5161 0.641 0.49 0.972 1.02 0.95 0.138121547 0.15132310763097 0.151881497040682 0.9166 0.8516 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K07 compound treatment 3.4153 3.54 1.27 2.2667 2.32 1.34 2.887323944 2.90052550463097 1.54547437992648 2.4017 0.9965 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K08 compound treatment -1.044 -0.919 -0.7 -1.4689 -1.42 -1.31 -1.0625 -1.04929843936903 -1.05317040013791 -1.7715 -0.9712 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K09 compound treatment 1.6458 1.77 1.03 1.1757 1.23 1.05 0.821428571 0.83463013163097 0.837709956211803 1.6852 0.9952 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K10 compound treatment 1.6787 1.8 1.04 2.2074 2.26 1.33 1.485714286 1.49891584663097 1.22194929666253 2.0756 0.995 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K11 compound treatment -0.1059 0.0188 0.01 -0.0342 0.0161 0.01 -0.159090909 -0.14588934836903 -0.146427686950589 -0.0677 -0.4575 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K12 compound treatment -0.7574 -0.633 -0.48 -0.3056 -0.255 -0.24 -0.822580645 -0.809379084369031 -0.8123657313936 -0.8842 -0.9077 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K13 compound treatment 0.2609 0.386 0.29 0.1036 0.154 0.14 0.071428571 0.0846301316309696 0.0849424208112882 0.3012 0.8917 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K14 compound treatment 0.6017 0.726 0.55 0.6888 0.739 0.68 0.671686747 0.68488830763097 0.687415577813326 1.112 0.9954 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K15 compound treatment 2.5424 2.67 1.18 2.0996 2.15 1.31 1.823770492 1.83697205263097 1.32622146005479 2.2036 0.9987 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K16 compound treatment 0.3291 0.454 0.35 2.3027 2.35 1.35 0.967741935 0.98094349563097 0.984563223431054 1.5479 0.907 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K17 compound treatment 1.3849 1.51 0.97 1.8103 1.86 1.24 2.095808383 2.10900994363097 1.39506487286195 2.0862 0.9897 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K18 compound treatment -4.9442 -4.82 -3.68 -4.9257 -4.88 -4.51 -3.159090909 -3.14588934836903 -3.15749782855265 -6.5528 -0.9893 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K19 compound treatment -0.2971 -0.172 -0.13 0.4568 0.507 0.47 0.04964539 0.0628469506309696 0.0630788588452171 0.2315 0.4708 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K20 compound treatment 2.1713 2.3 1.13 1.9561 2.01 1.28 1.157377049 1.17057860963097 1.09260806546256 2.021 0.9976 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K21 compound treatment -0.412 -0.287 -0.22 -0.1076 -0.0573 -0.05 0.313186813 0.32638837363097 0.327592762135423 0.0319 0.0802 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K22 compound treatment 0.5497 0.674 0.51 0.3151 0.365 0.34 0.273631841 0.28683340163097 0.287891830421721 0.6587 0.9689 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K23 mock treatment -0.0082 0.116 0.09 0.1138 0.164 0.15 0.324324324 0.33752588463097 0.338771371076711 0.3347 0.8765 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 K24 mock treatment -0.1575 -0.0329 -0.03 0.1102 0.161 0.15 0.023809524 0.0370110846309696 0.0371476572802065 0.0928 0.5976 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L01 compound treatment 0.1263 0.251 0.19 -0.1571 -0.107 -0.1 -0.101398601 -0.0881970403690304 -0.088522491610953 0.0024 0.0103 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L02 compound treatment -0.997 -0.872 -0.67 -2.2078 -2.16 -2.0 -0.678571429 -0.66536986836903 -0.667825114589227 -1.9233 -0.8706 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L03 compound treatment 0.0899 0.215 0.16 0.6224 0.673 0.62 1.035714286 1.04891584663097 1.03505511355007 1.0517 0.8627 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L04 compound treatment 2.681 2.81 1.2 2.0516 2.1 1.3 1.544827586 1.55802914663097 1.24198824862331 2.1589 0.9994 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L05 compound treatment 4.6667 4.79 1.36 1.0033 1.05 0.97 2.067357513 2.08055907363097 1.38837983697805 2.1476 0.9887 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L06 compound treatment 0.0077 0.132 0.1 0.0805 0.131 0.12 0.018987342 0.0321889026309696 0.0323076812010162 0.1469 0.9125 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L07 compound treatment -0.3005 -0.176 -0.13 0.622 0.672 0.62 -0.234234234 -0.22103267336903 -0.221848294366656 0.1538 0.2281 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L08 compound treatment -0.0292 0.0955 0.07 0.1288 0.179 0.17 -0.156950673 -0.14374911236903 -0.144279553378729 0.0545 0.2354 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L09 compound treatment 0.3512 0.476 0.36 -0.2655 -0.215 -0.2 -0.1 -0.0867984393690304 -0.087118729707248 0.0443 0.1046 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L10 compound treatment 1.0903 1.21 0.89 1.7134 1.76 1.22 1.296296296 1.30949785663097 1.15145152819878 1.8823 0.9915 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L11 compound treatment 0.2281 0.353 0.27 0.049 0.0993 0.09 -1.376 -1.36279843936903 -1.36782722993532 -0.5812 -0.416 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L12 compound treatment 1.2925 1.42 0.95 -1.1633 -1.11 -1.03 0.578512397 0.59171395763097 0.593897410063933 0.2957 0.1944 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L13 compound treatment -3.9479 -3.82 -2.92 -5.1774 -5.13 -4.75 -4.49271137 -4.47950980936903 -4.49603941200154 -7.0212 -0.9806 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L14 compound treatment -3.2043 -3.08 -2.35 -2.1866 -2.14 -1.98 -1.71541502 -1.70221345936903 -1.70849470737975 -3.4853 -0.9916 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L15 compound treatment -1.2438 -1.12 -0.85 -0.2182 -0.168 -0.16 0.169117647 0.18231920763097 0.18299197411272 -0.4772 -0.5379 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L16 compound treatment -0.2814 -0.157 -0.12 1.0408 1.09 0.99 0.72173913 0.73494069063097 0.737652656469103 0.929 0.7485 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L17 compound treatment -3.0172 -2.89 -2.21 -4.3705 -4.32 -4.0 -3.459227468 -3.44602590736903 -3.45874190562201 -5.5809 -0.9739 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L18 compound treatment 0.7545 0.879 0.67 0.7329 0.783 0.73 -0.13740458 -0.12420301936903 -0.12466133437297 0.7341 0.7372 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L19 compound treatment -0.2588 -0.134 -0.1 -0.4671 -0.417 -0.39 -0.567010309 -0.55380874836903 -0.555852328790665 -0.6028 -0.8808 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L20 compound treatment 1.8091 1.93 1.07 -1.1284 -1.08 -1.0 -0.049792531 -0.0365909703690304 -0.036725992776811 0.0183 0.0125 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L21 compound treatment 2.2446 2.37 1.14 3.1982 3.25 1.48 3.330049261 3.34325082163097 1.60800506277798 2.4433 0.9903 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L22 compound treatment -1.5168 -1.39 -1.06 -1.2782 -1.23 -1.14 -1.626865672 -1.61366411136903 -1.61961860810604 -2.2049 -0.9817 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L23 mock treatment 0.1163 0.241 0.18 0.4831 0.533 0.49 0.031055901 0.0442574616309696 0.0444207737533704 0.4169 0.7884 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 L24 mock treatment 0.1418 0.266 0.2 -0.7119 -0.662 -0.61 0.130841121 0.14404268163097 0.144574205925101 -0.1528 -0.231 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M01 compound treatment 3.6497 3.77 1.29 3.125 3.18 1.48 2.708333333 2.72153489363097 1.51648162517102 2.4721 0.9976 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M02 compound treatment 1.1899 1.31 0.92 0.957 1.01 0.93 0.375838926 0.38904048663097 0.390476064389616 1.2949 0.9474 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M03 compound treatment -0.5874 -0.463 -0.35 -0.3417 -0.291 -0.27 -0.343339587 -0.33013802636903 -0.331356251269074 -0.551 -0.9939 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M04 compound treatment 1.5661 1.69 1.02 2.4762 2.53 1.38 1.483606557 1.49680811763097 1.22121881057309 2.0894 0.9924 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M05 compound treatment -2.3502 -2.23 -1.7 -2.9541 -2.9 -2.69 -1.025751073 -1.01254951236903 -1.0162858678627 -3.1197 -0.9344 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M06 compound treatment 0.4263 0.551 0.42 -0.1181 -0.0678 -0.06 0.385093168 0.39829472863097 0.399764454979402 0.4373 0.7494 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M07 compound treatment -2.9623 -2.84 -2.17 -1.8408 -1.79 -1.66 -2.465277778 -2.45207621736903 -2.4611244943508 -3.6283 -0.9877 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M08 compound treatment 2.1506 2.28 1.13 1.3152 1.37 1.1 1.843137255 1.85633881563097 1.33151335608019 2.053 0.9962 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M09 compound treatment 1.1037 1.23 0.89 -0.6457 -0.595 -0.55 0.515923567 0.52912512763097 0.531077624326997 0.5039 0.4284 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M10 compound treatment -0.9275 -0.803 -0.61 -1.3315 -1.28 -1.19 -0.148351648 -0.13515008736903 -0.135648797570599 -1.1169 -0.8323 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M11 compound treatment -0.686 -0.561 -0.43 -1.0169 -0.967 -0.9 -0.404761905 -0.39156034436903 -0.393005220521669 -0.991 -0.9285 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M12 compound treatment 0.558 0.683 0.52 -0.7103 -0.66 -0.61 -1.992125984 -1.97892442336903 -1.98622674789785 -1.1988 -0.5596 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M13 compound treatment -0.0558 0.0689 0.05 -0.2886 -0.238 -0.22 -0.557692308 -0.54449074736903 -0.546499943927159 -0.4126 -0.6973 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M14 compound treatment 1.4765 1.6 1.0 1.1806 1.23 1.05 0.454545455 0.46774701563097 0.469473024196628 1.4518 0.9546 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M15 compound treatment 0.0153 0.14 0.11 -0.1446 -0.0943 -0.09 -0.067484663 -0.0542831023690304 -0.0544834095789718 -0.0202 -0.1361 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M16 compound treatment 0.7619 0.887 0.68 0.5427 0.593 0.55 0.779411765 0.79261332563097 0.795538106214441 1.1669 0.989 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M17 compound treatment 0.1054 0.23 0.18 0.1146 0.165 0.15 0.412162162 0.42536372263097 0.426933334844938 0.436 0.8967 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M18 compound treatment 2.6321 2.76 1.19 2.6558 2.71 1.41 0.226720648 0.23992220863097 0.240807532905311 1.6409 0.8815 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M19 compound treatment 0.6077 0.732 0.56 0.85 0.9 0.83 0.375722543 0.38892410363097 0.390359251930852 1.0293 0.9558 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M20 compound treatment 0.7025 0.827 0.63 0.4571 0.507 0.47 0.520547945 0.53374950563097 0.535719066500091 0.945 0.9927 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M21 compound treatment -0.1046 0.0201 0.02 -0.6681 -0.618 -0.57 0.075949367 0.0891509276309696 0.0894798987619128 -0.2698 -0.4658 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M22 compound treatment 0.0 0.125 0.1 0.1274 0.178 0.16 0.403940887 0.41714244763097 0.418681722952138 0.3916 0.8518 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M23 mock treatment 0.2636 0.388 0.3 0.1527 0.203 0.19 -0.113636364 -0.10043480336903 -0.100805412534054 0.2214 0.6064 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 M24 mock treatment 0.0963 0.221 0.17 -0.211 -0.161 -0.15 0.13559322 0.14879478063097 0.149343840394714 0.0977 0.3618 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N01 compound treatment 3.8133 3.94 1.3 1.06 1.11 1.0 -0.305825243 -0.29262368236903 -0.293703477569011 1.1594 0.6952 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N02 compound treatment 1.7318 1.86 1.05 1.506 1.56 1.16 0.187878788 0.20108034863097 0.201822344608548 1.3943 0.8826 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N03 compound treatment -0.8785 -0.754 -0.58 -0.763 -0.713 -0.66 -0.532374101 -0.51917254036903 -0.521088311548292 -1.014 -0.9953 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N04 compound treatment 1.628 1.75 1.03 0.5327 0.583 0.54 0.864516129 0.87771768963097 0.880956509334585 1.4151 0.9699 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N05 compound treatment 0.9324 1.06 0.81 1.0186 1.07 0.98 3.668874172 3.68207573263097 1.64875118832286 1.984 0.9533 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N06 compound treatment 2.0982 2.22 1.12 2.5585 2.61 1.39 2.409756098 2.42295765863097 1.46215741014211 2.2944 0.9937 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N07 compound treatment -0.2271 -0.102 -0.08 -0.5615 -0.511 -0.47 -0.646706587 -0.633505026369031 -0.635842689818204 -0.6855 -0.8606 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N08 compound treatment 1.4675 1.59 0.99 3.0746 3.12 1.47 2.578703704 2.59190526463097 1.49388648957124 2.2844 0.9851 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N09 compound treatment -0.322 -0.197 -0.15 -0.2504 -0.2 -0.19 -0.594285714 -0.58108415336903 -0.583228381322533 -0.5306 -0.842 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N10 compound treatment 0.8655 0.99 0.76 1.3355 1.39 1.11 1.068376068 1.08157762863097 1.0511166112875 1.6818 0.9877 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N11 compound treatment 0.4642 0.589 0.45 4.5833 4.63 1.62 1.051948052 1.06514961263097 1.04309692431474 1.7942 0.9087 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N12 compound treatment 0.7826 0.907 0.69 0.0 0.0503 0.05 0.462121212 0.47532277263097 0.477076736097539 0.7021 0.8337 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N13 compound treatment 1.4648 1.59 0.99 2.9583 3.01 1.45 2.174603175 2.18780473563097 1.41301744246363 2.2285 0.9872 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N14 compound treatment 0.6531 0.778 0.59 0.6851 0.735 0.68 0.435185185 0.44838674563097 0.45004131388651 0.9956 0.9866 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N15 compound treatment 0.0077 0.132 0.1 0.2436 0.294 0.27 -0.099526066 -0.0863245053690304 -0.086643046868418 0.1654 0.546 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N16 compound treatment -0.0567 0.068 0.05 0.1717 0.222 0.21 0.0657277 0.0789292606309696 0.0792205133282131 0.1944 0.8588 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N17 compound treatment 0.8483 0.973 0.74 1.3299 1.38 1.1 3.437037037 3.45023859763097 1.62145930317745 2.0023 0.9546 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N18 compound treatment 0.5 0.625 0.48 0.7135 0.764 0.71 0.404444444 0.41764600463097 0.419187138101236 0.9256 0.9739 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N19 compound treatment 5.4038 5.53 1.39 5.3895 5.44 1.67 5.203592814 5.21679437463097 1.78358510316742 2.798 0.9949 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N20 compound treatment 0.9952 1.12 0.85 0.5423 0.593 0.55 -0.092165899 -0.0789643383690304 -0.0792557205047831 0.7644 0.7504 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N21 compound treatment 2.8393 2.96 1.21 0.9273 0.978 0.91 2.033112583 2.04631414363097 1.38018435558844 2.021 0.9861 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N22 compound treatment -1.0435 -0.919 -0.7 -2.3588 -2.31 -2.14 -1.995327103 -1.98212554236903 -1.98943967917806 -2.7876 -0.9282 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N23 mock treatment 0.3927 0.517 0.39 0.1512 0.201 0.19 0.249027237 0.26222879763097 0.263196434271607 0.4876 0.9564 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 N24 mock treatment -0.1762 -0.0516 -0.04 -0.1805 -0.13 -0.12 -0.235294118 -0.22209255736903 -0.222912089388643 -0.221 -0.8618 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O01 compound treatment 0.3242 0.449 0.34 0.2449 0.295 0.27 -0.006944444 0.0062571166309696 0.00628020568667808 0.3592 0.8196 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O02 compound treatment -7.0987 -6.97 -5.32 -4.7416 -4.69 -4.34 -10.16477273 -10.151571169369 -10.1890309461451 -11.4632 -0.9328 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O03 compound treatment 2.1298 2.25 1.12 2.0168 2.07 1.29 1.830687831 1.84388939163097 1.32811908898771 2.1611 0.9974 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O04 compound treatment -1.6441 -1.52 -1.16 -0.4786 -0.428 -0.4 -0.441558442 -0.42835688136903 -0.429937538480021 -1.1466 -0.8829 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O05 compound treatment 0.4019 0.527 0.4 0.8762 0.927 0.86 0.595628415 0.60882997563097 0.61107658697824 1.0801 0.9581 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O06 compound treatment 0.206 0.331 0.25 0.4523 0.503 0.47 0.426778243 0.43997980363097 0.441603349873717 0.6693 0.9709 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O07 compound treatment 6.6875 6.81 1.44 5.3065 5.36 1.66 5.643835616 5.65703717663097 1.81218528821697 2.8406 0.9958 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O08 compound treatment -2.0673 -1.94 -1.48 -2.2738 -2.22 -2.06 -2.003546099 -1.99034453836903 -1.99768900366124 -3.198 -0.9903 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O09 compound treatment 0.0444 0.169 0.13 -1.4375 -1.39 -1.28 -0.320143885 -0.30694232436903 -0.308074956033841 -0.845 -0.6367 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O10 compound treatment -0.1803 -0.0556 -0.04 -1.9383 -1.89 -1.75 -2.149484536 -2.13628297536903 -2.14416596038216 -2.2718 -0.8211 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O11 compound treatment -2.2924 -2.17 -1.65 -2.4651 -2.41 -2.24 -3.268852459 -3.25565089836903 -3.26766440385297 -4.1326 -0.9631 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O12 compound treatment 2.9924 3.12 1.23 2.7154 2.77 1.42 1.852713178 1.86591473863097 1.3341060081817 2.3004 0.9983 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O13 compound treatment -0.4837 -0.359 -0.27 0.0755 0.126 0.12 -0.079136691 -0.0659351303690304 -0.0661784341122755 -0.1292 -0.4235 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O14 compound treatment 1.6514 1.78 1.04 1.2936 1.34 1.09 1.110091743 1.12329330363097 1.07096433574637 1.8461 0.9998 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O15 compound treatment 3.4167 3.54 1.27 2.7746 2.82 1.43 2.228136882 2.24133844263097 1.42476601364249 2.3808 0.9986 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O16 compound treatment 0.776 0.901 0.69 1.0181 1.07 0.98 1.034934498 1.04813605863097 1.03466585264733 1.5604 0.9859 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O17 compound treatment 0.7967 0.921 0.7 0.6137 0.664 0.61 0.81147541 0.82467697063097 0.827720067577917 1.2388 0.9926 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O18 compound treatment 1.3462 1.47 0.96 0.8426 0.893 0.83 1.360824742 1.37402630263097 1.1766245371752 1.7128 0.9896 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O19 compound treatment -0.4158 -0.291 -0.22 -0.0443 0.00601 0.01 -0.115107914 -0.10190635336903 -0.102282392623012 -0.1841 -0.7525 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O20 compound treatment 1.6176 1.74 1.03 1.3017 1.35 1.09 1.365384615 1.37858617563097 1.17835594401897 1.9056 0.9984 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O21 compound treatment -0.131 -0.00636 0.0 0.0896 0.14 0.13 0.189376443 0.20257800363097 0.203325526026189 0.1894 0.7853 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O22 compound treatment -0.5326 -0.408 -0.31 -1.1882 -1.14 -1.05 -1.806122449 -1.79292088836903 -1.79953685107421 -1.8271 -0.8665 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O23 mock treatment 0.5023 0.627 0.48 0.7203 0.771 0.71 0.4204947 0.43369626063097 0.435296620303459 0.9395 0.9755 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 O24 mock treatment 0.1544 0.279 0.21 -0.1399 -0.0895 -0.08 0.220588235 0.23378979563097 0.234652491011887 0.2106 0.6428 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P01 compound treatment 0.6284 0.753 0.57 0.7437 0.794 0.74 0.595505618 0.60870717863097 0.610953336851514 1.109 0.9943 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P02 compound treatment -5.5394 -5.41 -4.13 -3.758 -3.71 -3.43 -3.195555556 -3.18235399536903 -3.19409703182123 -6.2119 -0.9939 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P03 compound treatment 6.1922 6.32 1.43 2.601 2.65 1.4 2.777027027 2.79022858763097 1.52789615962498 2.5151 0.9993 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P04 compound treatment -3.3035 -3.18 -2.43 -3.0133 -2.96 -2.74 -2.654761905 -2.64156034436903 -2.65130782672321 -4.5153 -0.9987 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P05 compound treatment 1.3333 1.46 0.96 -0.5481 -0.498 -0.46 -0.206422018 -0.19322045736903 -0.19393344997686 0.1761 0.1627 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P06 compound treatment 0.585 0.71 0.54 -0.224 -0.174 -0.16 -0.561538462 -0.54833690136903 -0.55036029041696 -0.0979 -0.1241 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P07 compound treatment 0.5469 0.672 0.51 -0.2089 -0.159 -0.15 -0.463855422 -0.45065386136903 -0.452316795388654 -0.0501 -0.0716 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P08 compound treatment 0.8412 0.966 0.74 0.6384 0.689 0.64 0.65942029 0.67262185063097 0.675103857008011 1.1835 0.9982 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P09 compound treatment -0.0711 0.0536 0.04 -0.0608 -0.0105 -0.01 0.331168831 0.34437039163097 0.345641134630607 0.2176 0.6248 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P10 compound treatment 0.2611 0.386 0.29 1.9256 1.98 1.27 1.193103448 1.20630500863097 1.10839238165423 1.5445 0.9017 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P11 compound treatment 4.8919 5.02 1.37 3.3214 3.37 1.5 2.946268657 2.95947021763097 1.55451144921092 2.5536 0.9986 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P12 compound treatment 1.8385 1.96 1.07 1.5215 1.57 1.17 0.972727273 0.98592883363097 0.989566957563585 1.8637 0.9978 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P13 compound treatment 2.7205 2.85 1.2 1.2846 1.33 1.09 1.503311258 1.51651281863097 1.22800433619931 2.031 0.9987 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P14 compound treatment 2.0947 2.22 1.12 1.2994 1.35 1.09 0.895833333 0.90903489363097 0.912389275295539 1.8027 0.9962 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P15 compound treatment 0.828 0.953 0.73 0.7059 0.756 0.7 0.865853659 0.87905521963097 0.882298974883417 1.3334 0.9946 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P16 compound treatment -2.7448 -2.62 -2.0 -2.0932 -2.04 -1.89 -2.255208333 -2.24200677236903 -2.25027988318333 -3.5457 -0.9973 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P17 compound treatment 1.1246 1.25 0.9 0.7302 0.781 0.72 0.170616114 0.18381767463097 0.184495970526678 1.0432 0.8927 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P18 compound treatment 0.8688 0.993 0.76 -0.4532 -0.403 -0.37 -0.35915493 -0.34595336936903 -0.347229953631239 0.0218 0.0239 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P19 compound treatment -3.3887 -3.26 -2.49 -5.1553 -5.1 -4.73 -6.192982456 -6.17978089536903 -6.20258457856284 -7.7483 -0.9465 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P20 compound treatment -2.9574 -2.83 -2.16 -2.6082 -2.56 -2.37 -3.743421053 -3.73021949236903 -3.74398417836479 -4.7771 -0.9691 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P21 compound treatment -0.1211 0.00359 0.0 -2.1064 -2.06 -1.9 -2.037878788 -2.02467722736903 -2.03214838190418 -2.2709 -0.8155 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P22 compound treatment -0.208 -0.0833 -0.06 -0.3615 -0.311 -0.29 0.222222222 0.23542378263097 0.236292507501042 -0.0667 -0.1763 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P23 mock treatment -0.004 0.121 0.09 0.0912 0.142 0.13 -0.116710875 -0.10350931436903 -0.103891268624763 0.0689 0.3606 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2050 P24 mock treatment 0.0301 0.155 0.12 0.092 0.142 0.13 0.418439716 0.43164127663097 0.433234053315502 0.3944 0.8427 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A01 compound treatment 1.3562 1.48 0.97 1.764 1.81 1.23 0.906882591 0.92008415163097 0.923479305579091 1.8029 0.9914 3063827 Maybridge4_001761 Cc1noc(C)c1S(=O)(=O)NCC2COc3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A02 compound treatment 1.3313 1.46 0.96 1.4416 1.49 1.14 0.686131387 0.69933294763097 0.701913519216723 1.6181 0.9819 3179242 Maybridge4_001762 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A03 compound treatment -0.0564 0.0682 0.05 -0.0172 0.0331 0.03 0.208588957 0.22179051763097 0.222608935109693 0.1763 0.7643 3063828 Maybridge4_001763 COc1ccc(cc1)c2nnsc2N3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A04 compound treatment 3.8246 3.95 1.3 4.5082 4.56 1.61 2.077922078 2.09112363863097 1.39087510313093 2.4848 0.996 3179243 Maybridge4_001764 CCn1c(Cn2nnc3ccccc23)nnc1SCC(=O)c4ccc(Br)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A05 compound treatment -0.4792 -0.355 -0.27 0.5606 0.611 0.57 1.023952096 1.03715365663097 1.02915423173704 0.7646 0.6344 3179244 Maybridge4_001765 C1Cc2cc(ccc2O1)C3Nc4ccccc4-c5cccn35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A06 compound treatment -1.8287 -1.7 -1.3 -2.6647 -2.61 -2.42 -1.102880658 -1.08967909736903 -1.09370006467192 -2.7799 -0.9399 3063829 Maybridge4_001766 S=C(Nc1ccccc1)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A07 compound treatment -1.4022 -1.28 -0.97 -2.3878 -2.34 -2.16 -1.25 -1.23679843936903 -1.24136228398804 -2.5292 -0.9441 3179245 Maybridge4_001767 O=S(=O)(NCc1ccco1)c2ccc(Oc3c(C#N)cccc3C#N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A08 compound treatment 0.6395 0.764 0.58 0.6846 0.735 0.68 0.49382716 0.50702872063097 0.508899680542201 1.0234 0.993 3063830 Maybridge4_001768 Nc1nc(Sc2nnc(c3ccncc3)n2c4ccccc4)ncc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A09 compound treatment 0.5976 0.722 0.55 -0.6417 -0.591 -0.55 -0.596273292 -0.58307173136903 -0.585223293579168 -0.3358 -0.3452 3179246 Maybridge4_001769 Clc1ccc(COC(=O)c2ccc3ccccc3n2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A10 compound treatment 0.2373 0.362 0.28 1.7609 1.81 1.23 1.316455696 1.32965725663097 1.1594532649554 1.5405 0.8985 3063831 Maybridge4_001770 O=C(CSc1nnc(o1)c2ccncc2)NC(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A11 compound treatment -0.3394 -0.215 -0.16 -0.7815 -0.731 -0.68 0.278301887 0.29150344763097 0.292579109111891 -0.3166 -0.419 1526124 Maybridge4_001771 S=c1[nH]nc(c2ccncc2)n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A12 compound treatment 6.1364 6.26 1.42 4.3381 4.39 1.6 4.529411765 4.54261332563097 1.73234076744741 2.7444 0.9969 3179247 Maybridge4_001772 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A13 compound treatment 0.6482 0.773 0.59 0.3226 0.373 0.35 0.623794212 0.63699577263097 0.639346317098615 0.909 0.9713 3063832 Maybridge4_001773 Cc1cc(C)c2c(n1)sc3c(=O)n(/N=C/c4ccccc4)cnc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A14 compound treatment -1.0867 -0.962 -0.73 -1.2313 -1.18 -1.09 -1.105633803 -1.09243224236903 -1.09646336890692 -1.6883 -0.9851 3179248 Maybridge4_001774 Fc1ccc(Cn2nc3sc4ccccc4n3c(=O)c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A15 compound treatment 0.8197 0.944 0.72 1.3333 1.38 1.11 0.464480874 0.47768243463097 0.479445105361697 1.3311 0.9481 3063833 Maybridge4_001775 Clc1ccccc1Cn2nnc3c(=S)[nH]cnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A16 compound treatment 1.0719 1.2 0.88 -0.2414 -0.191 -0.18 0.531400966 0.54460252663097 0.546612135659851 0.7231 0.6865 3179249 Maybridge4_001776 CCOC(=O)c1c(C)c(C)sc1NC(=S)Nc2cc(C)nn2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A17 compound treatment 1.0404 1.17 0.87 1.6219 1.67 1.2 0.942196532 0.95539809263097 0.958923556688223 1.7473 0.991 3063834 Maybridge4_001777 CCOC(=O)c1nnn2c1nc(N(CC)CC)c3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A18 compound treatment 2.1368 2.26 1.12 1.9306 1.98 1.27 2.207317073 2.22051863363097 1.42023857176878 2.2037 0.9955 3179250 Maybridge4_001778 Cc1cc(C)c2c(n1)sc3c(=O)n(NC(=O)Nc4ccccc4)c(C)nc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A19 compound treatment 1.2605 1.39 0.94 2.0541 2.1 1.3 0.992424242 1.00562580263097 1.00933660930891 1.8765 0.9897 3063835 Maybridge4_001779 CCOC(=O)c1nn(c2ccccc2)c3nc(=O)c(C#N)c(c4ccccc4)n13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A20 compound treatment 0.8906 1.02 0.77 0.887 0.937 0.87 0.363128492 0.37633005263097 0.377718728288215 1.1665 0.9536 3179251 Maybridge4_001780 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3cc(sc13)c4ccccc4)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A21 compound treatment 1.1628 1.29 0.91 -0.2518 -0.201 -0.19 0.622754491 0.63595605163097 0.63830275947905 0.7871 0.6976 3179252 Maybridge4_001781 COc1ccc(cc1)n2ncc(NC(=O)NCc3ccccn3)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A22 compound treatment -0.2209 -0.0962 -0.07 -0.021 0.0293 0.03 -0.040697674 -0.0274961133690304 -0.0275975753251975 -0.0426 -0.5137 3063836 Maybridge4_001782 COc1ccc(/C=C/2\N=C(N(/N=C/c3cccnc3)C2=O)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A23 mock treatment 0.3169 0.442 0.34 0.4959 0.546 0.51 0.125748503 0.13895006363097 0.139462795924306 0.567 0.9094 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 A24 mock treatment 0.2804 0.405 0.31 -0.1485 -0.0982 -0.09 -0.064220183 -0.0510186223690304 -0.0512068834936861 0.0964 0.2954 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B01 compound treatment 0.4337 0.558 0.43 5.5769 5.63 1.68 2.756944444 2.77014600463097 1.52459739236705 2.0957 0.9081 3179253 Maybridge4_001783 OC(=O)CSc1nnc([nH]1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B02 compound treatment 1.7835 1.91 1.06 0.9024 0.953 0.88 -0.222222222 -0.20902066136903 -0.209791957475401 1.0013 0.7171 3063837 Maybridge4_001784 O=c1oc2=C(c3ccccc3)S(=O)(=O)C(=c2o1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B03 compound treatment 0.1114 0.236 0.18 -0.4851 -0.435 -0.4 0.059649123 0.0728506836309696 0.0731195060921701 -0.0862 -0.1929 3179254 Maybridge4_001785 Cc1cc(C)c2c3NC(=O)CN(C(=O)c3sc2n1)c4ccccc4C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B04 compound treatment 3.62 3.74 1.29 1.4262 1.48 1.14 1.810606061 1.82380762163097 1.32258681809718 2.1632 0.9979 1701942 Maybridge4_001786 COc1ccc(cc1)N2C(=O)Cc3ccc(OC)cc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B05 compound treatment -0.5612 -0.437 -0.33 -0.3284 -0.278 -0.26 -0.522167488 -0.50896592736903 -0.510844035664563 -0.6359 -0.9606 3179255 Maybridge4_001787 Clc1ccc(cc1)n2c(=N)c3cnc(nc3[nH]c2=O)N4CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B06 compound treatment 1.2813 1.41 0.95 1.6689 1.72 1.21 1.976851852 1.99005341263097 1.36635319550296 2.0325 0.9893 1588538 Maybridge4_001788 Cc1oc2cc(O)ccc2c(=O)c1Oc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B07 compound treatment 5.8432 5.97 1.41 2.7745 2.82 1.43 2.962121212 2.97532277263097 1.55690130654574 2.5393 0.999 3179256 Maybridge4_001789 COc1ccc(cc1)n/2c(cs\c2=N/Cc3cccnc3)c4cccc(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B08 compound treatment 1.8154 1.94 1.07 1.3881 1.44 1.12 1.638834951 1.65203651163097 1.27217390281347 2.0 0.9972 3179257 Maybridge4_001790 O=C(c1ccccc1)c2cccc(NC=C3C(=O)NC(=O)NC3=O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B09 compound treatment 1.9541 2.08 1.09 1.347 1.4 1.11 0.983606557 0.99680811763097 1.00048638663506 1.8497 0.999 1289329 Maybridge4_001791 O=C1C(=C(c2ccccc2)S(=O)(=O)c3ccccc13)Cc4ccc(cc4)c5nnn[nH]5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B10 compound treatment 0.4813 0.606 0.46 -0.8795 -0.829 -0.77 0.384236453 0.39743801363097 0.398904578660615 0.054 0.055 1270319 Maybridge4_001792 O=C(c1ccccn1)c2ccc3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B11 compound treatment 0.6354 0.76 0.58 1.082 1.13 1.01 1.461139896 1.47434145663097 1.21336181529418 1.6178 0.9623 1356935 Maybridge4_001793 C1C2CC3CC1CC(C2)(C3)c4cn5ccccc5n4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B12 compound treatment 0.905 1.03 0.79 1.3707 1.42 1.12 1.201923077 1.21512463763097 1.11221670796718 1.7414 0.9883 1489551 Maybridge4_001794 Cc1cc(c(Cl)cc1Cl)S(=O)(=O)N2CCC(CC2)NC(=O)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B13 compound treatment 0.0542 0.179 0.14 3.2467 3.3 1.49 1.685897436 1.69909899663097 1.28656526973751 1.682 0.8523 3063861 Maybridge4_001795 CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OC(=O)C)[C@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B14 compound treatment 0.3591 0.484 0.37 0.2577 0.308 0.29 0.219626168 0.23282772863097 0.233686873939246 0.5127 0.9827 1649672 Maybridge4_001796 COc1cc(C(=O)CCC(=O)O)c(OC)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B15 compound treatment 1.3933 1.52 0.98 0.9784 1.03 0.95 0.932926829 0.94612838963097 0.949619648046617 1.6614 0.9999 1471910 Maybridge4_001797 Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B16 compound treatment 1.9946 2.12 1.1 1.4862 1.54 1.16 1.902439024 1.91564058463097 1.34732107660388 2.0801 0.9961 1205899 Maybridge4_001798 CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B17 compound treatment 0.17 0.295 0.22 0.2396 0.29 0.27 0.497175141 0.51037670163097 0.512260015750118 0.5806 0.9356 3063863 Maybridge4_001799 CC(=O)Nc1ccc2oc(cc(=O)c2c1)c3ccc(C#N)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B18 compound treatment 0.3945 0.519 0.4 -1.8293 -1.78 -1.65 -0.046666667 -0.0334651063690304 -0.0335885941911081 -0.7417 -0.4377 3179258 Maybridge4_001800 Cc1c(sc2nc(C)cc(C)c12)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B19 compound treatment 0.3427 0.467 0.36 1.0738 1.12 1.01 1.61627907 1.62948063063097 1.2651105556671 1.5167 0.9166 3063864 Maybridge4_001801 CC(O)/C=C\c1cc[n+](C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B20 compound treatment -0.155 -0.0303 -0.02 -0.4649 -0.415 -0.38 0.364864865 0.37806642563097 0.379461508586543 -0.0159 -0.0295 3179259 Maybridge4_001802 O=C(NC(=S)NC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B21 compound treatment 0.5163 0.641 0.49 0.3527 0.403 0.37 0.512867647 0.52606920763097 0.528010427837955 0.8027 0.9901 1176828 Maybridge4_001803 COC(=O)C1C(C(C(=O)OC)S(=O)(=O)CS1(=O)=O)c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B22 compound treatment 4.9467 5.07 1.37 3.7255 3.78 1.54 4.330827068 4.34402862863097 1.71513715889354 2.6728 0.9959 1288189 Maybridge4_001804 COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B23 mock treatment -0.2014 -0.0768 -0.06 0.2647 0.315 0.29 -1.139931741 -1.12673018036903 -1.13088786791703 -0.5183 -0.4433 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 B24 mock treatment 0.1951 0.32 0.24 0.3709 0.421 0.39 -1.527363184 -1.51416162336903 -1.51974895122873 -0.5114 -0.3221 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C01 compound treatment -0.7098 -0.585 -0.45 0.277 0.327 0.3 -0.022058824 -0.0088572633690304 -0.00888994708893103 -0.088 -0.1629 3179260 Maybridge4_001805 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(s3)S(=O)(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C02 compound treatment -1.7941 -1.67 -1.27 -1.2 -1.15 -1.06 -0.869565217 -0.85636365636903 -0.859523678681984 -1.8464 -0.9876 3063865 Maybridge4_001806 Fc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C03 compound treatment 2.4896 2.61 1.17 1.8084 1.86 1.24 2.364285714 2.37748727463097 1.45313450325225 2.2349 0.9958 3179353 Maybridge4_001807 COc1ccc(cc1OC)C(=O)NCc2ccc(C#N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C04 compound treatment 1.455 1.58 0.99 1.5359 1.59 1.17 1.111801242 1.12500280263097 1.07176231263735 1.8666 0.9977 3063866 Maybridge4_001808 O=C(Oc1c(c2ccccc2)c(=O)n3CCc4cccc1c43)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C05 compound treatment 2.6246 2.75 1.19 0.3826 0.433 0.4 1.525896414 1.53909797463097 1.23566343121528 1.632 0.9263 3179354 Maybridge4_001809 FC(F)(F)c1ccc(cc1)c2nnc(SCc3ccncc3)n2Cc4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C06 compound treatment 1.6723 1.8 1.04 0.1762 0.227 0.21 2.611111111 2.62431267163097 1.4996701994215 1.5871 0.8641 3063867 Maybridge4_001810 CCOC(=O)c1nnn2c1nc(Sc3nc4ccccc4o3)c5ccccc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C07 compound treatment 0.5816 0.706 0.54 1.1197 1.17 1.02 0.908450704 0.92165226463097 0.925053204990077 1.4368 0.9696 3179355 Maybridge4_001811 COc1cccc(Cc2nnc(o2)c3c(C)onc3c4ccccc4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C08 compound treatment -1.6493 -1.52 -1.16 -1.3675 -1.32 -1.22 -1.405714286 -1.39251272536903 -1.3976511630532 -2.1828 -0.9969 3179356 Maybridge4_001812 C=CCn1c(=S)sc2c(Sc3nnc(o3)c4ccco4)ncnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C09 compound treatment 1.2353 1.36 0.93 -0.2819 -0.232 -0.21 0.195544554 0.20874611463097 0.209516397646918 0.5358 0.5468 3063868 Maybridge4_001813 Clc1ccc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c4ccccc4c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C10 compound treatment 0.9542 1.08 0.82 0.9557 1.01 0.93 0.871345029 0.88454658963097 0.887810608297914 1.5257 0.9987 3179357 Maybridge4_001814 Nc1nc(SCC(=O)NC(=O)Nc2ccccc2)ncc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C11 compound treatment -0.2966 -0.172 -0.13 0.0 0.0503 0.05 -0.374570447 -0.36136888636903 -0.362702354616592 -0.2583 -0.6648 2099392 Maybridge4_001815 Cc1nc2ccc(F)cc2c3N(CCc31)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C12 compound treatment 2.6644 2.79 1.2 1.2254 1.28 1.07 0.937984496 0.95118605663097 0.954695978076572 1.8568 0.9958 3179358 Maybridge4_001816 C=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C13 compound treatment 0.1658 0.29 0.22 0.0068 0.0571 0.05 0.17037037 0.18357193063097 0.184249319719719 0.2649 0.9039 3179359 Maybridge4_001817 Cc1cc(C)c2c(n1)sc3c(SCC(=O)c4ccc(Br)cc4)ncnc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C14 compound treatment -4.5117 -4.39 -3.35 -0.0871 -0.0367 -0.03 0.68707483 0.70027639063097 0.702860443565924 -1.5467 -0.4521 3063869 Maybridge4_001818 C=CCn1nc2sc3ccccc3n2c(=O)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C15 compound treatment 0.9474 1.07 0.82 2.1189 2.17 1.31 1.116666667 1.12986822763097 1.07402696365515 1.8513 0.9825 3179360 Maybridge4_001819 COc1ccc(Nc2ncnc3n(Cc4ccccc4Cl)nnc23)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C16 compound treatment 0.9099 1.03 0.79 -0.5048 -0.454 -0.42 0.624242424 0.63744398463097 0.639796183022051 0.5822 0.5294 3063871 Maybridge4_001820 CCOC(=O)c1c(C)c(C)sc1NC(=S)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C17 compound treatment 5.3853 5.51 1.39 3.5459 3.6 1.52 4.141104294 4.15430585463097 1.69763257179627 2.6644 0.9967 3179361 Maybridge4_001821 CCOC(=O)c1nnn2c1nc(N3CCN(CC3)c4ccccc4)c5ccccc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C18 compound treatment 0.0789 0.204 0.16 0.3222 0.373 0.34 0.292307692 0.30550925263097 0.306636596193424 0.4659 0.9567 3063872 Maybridge4_001822 Cc1cc(C)c2c(=O)n(sc2n1)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C19 compound treatment 0.0 0.125 0.1 0.4882 0.539 0.5 0.346666667 0.35986822763097 0.361196158376955 0.5514 0.8849 3179362 Maybridge4_001823 COc1ccc(cc1)C2C(=C(N)N3CCc4cc(OC)c(OC)cc4C3=C2C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C20 compound treatment 0.101 0.226 0.17 0.8982 0.948 0.88 0.25974026 0.27294182063097 0.273948988832139 0.7647 0.817 3063873 Maybridge4_001824 CNC(=O)NC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C21 compound treatment -0.1061 0.0185 0.01 0.1149 0.165 0.15 0.281481481 0.29468304163097 0.29577043596383 0.2672 0.8018 3179363 Maybridge4_001825 COc1cc2CCN3C(N(N=C3C(=O)c4cccs4)c5ccccc5)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C22 compound treatment -2.6347 -2.51 -1.92 -3.4321 -3.38 -3.13 -5.847161572 -5.83396001136903 -5.8554875991779 -6.2945 -0.9108 3063874 Maybridge4_001826 Fc1ccc(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C23 mock treatment 0.3697 0.494 0.38 -0.0131 0.0372 0.03 0.4453125 0.45851406063097 0.460205999156876 0.5034 0.8445 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 C24 mock treatment 0.2347 0.359 0.27 0.2303 0.281 0.26 0.219512195 0.23271375563097 0.233572480373497 0.4432 0.9978 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D01 compound treatment 0.0664 0.191 0.15 0.0605 0.111 0.1 -0.454545455 -0.44134389436903 -0.442972474170987 -0.1124 -0.2353 3179364 Maybridge4_001827 CCOC(=O)CSc1nc(Nc2ccc(OC)cc2)c3cnc(nc3n1)N(CC)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D02 compound treatment 0.1617 0.286 0.22 0.6045 0.655 0.61 0.53125 0.54445156063097 0.546460612588185 0.7917 0.937 1016783 Maybridge4_001828 CSc1ncnc2[nH]cnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D03 compound treatment 2.1525 2.28 1.13 0.5494 0.6 0.56 0.988235294 1.00143685463097 1.00513220389306 1.5508 0.9644 3179365 Maybridge4_001829 CCOC(=O)CSc1nc(Nc2ccccc2)c3cnc(nc3n1)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D04 compound treatment -1.5256 -1.4 -1.07 -0.5685 -0.518 -0.48 -0.459677419 -0.44647585836903 -0.448123375360379 -1.153 -0.919 3063875 Maybridge4_001830 CCn1c(C)[n+](CC)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D05 compound treatment 0.7895 0.914 0.7 0.157 0.207 0.19 0.120234604 0.13343616463097 0.133928550376736 0.5909 0.8031 3179366 Maybridge4_001831 Nc1c(C#N)c(cc2c3ccccc3oc(=O)c12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D06 compound treatment 2.1282 2.25 1.12 1.5377 1.59 1.17 0.267175573 0.28037713363097 0.281411738488061 1.4862 0.903 1156367 Maybridge4_001832 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D07 compound treatment 1.1541 1.28 0.91 1.2037 1.25 1.06 1.43373494 1.44693650063097 1.2035994232336 1.8305 0.9936 3179367 Maybridge4_001833 CC(/C=N/N1C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D08 compound treatment -0.0075 0.117 0.09 0.1905 0.241 0.22 0.048 0.0612015606309696 0.0614273972784535 0.2158 0.8704 3063876 Maybridge4_001834 COC(=O)c1sc(=S)sc1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D09 compound treatment -1.285 -1.16 -0.89 0.6 0.65 0.6 -0.103174603 -0.0899730423690304 -0.0903050471421615 -0.2157 -0.2007 1027030 Maybridge4_001835 Clc1ccc2OC(CC(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D10 compound treatment -0.1091 0.0156 0.01 0.3759 0.426 0.39 0.128571429 0.14177298963097 0.14229613865449 0.3169 0.755 1567173 Maybridge4_001836 C=CCN1C(=O)NC2(CCCCC2)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D11 compound treatment -0.3535 -0.229 -0.17 -0.2664 -0.216 -0.2 -0.131034483 -0.11783292236903 -0.118267731414367 -0.2846 -0.979 1014811 Maybridge4_001837 O=C(N(C(=O)c1ccccc1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D12 compound treatment -0.1203 0.00439 0.0 0.0426 0.0929 0.09 0.977777778 0.99097933863097 0.994636099165423 0.6258 0.6269 1422860 Maybridge4_001838 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D13 compound treatment -3.125 -3.0 -2.29 -1.2044 -1.15 -1.07 -0.983146067 -0.96994450636903 -0.973523647379578 -2.501 -0.9236 3063327 Maybridge4_001839 CCOc1ccc2nc(S/C=C/C(=O)c3ccc(Cl)cc3)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D14 compound treatment -0.81 -0.685 -0.52 -0.2324 -0.182 -0.17 -0.6484375 -0.63523593936903 -0.637579989968874 -0.7674 -0.9117 1403045 Maybridge4_001840 COc1cc(c(OC)cc1C)c2cc(OC)c(C)cc2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D15 compound treatment 2.4822 2.61 1.17 1.9848 2.04 1.29 1.633879781 1.64708134163097 1.27063158674935 2.1529 0.9992 1267535 Maybridge4_001841 OC(=O)C(Sc1ccccc1C(=O)O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D16 compound treatment 1.0138 1.14 0.86 1.4397 1.49 1.14 1.47008547 1.48328703063097 1.21650580712868 1.8593 0.9901 3063328 Maybridge4_001842 CC(C)(C)[C@H]1COC(=N1)CC2=N[C@H](CO2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D17 compound treatment -1.7225 -1.6 -1.22 -3.5165 -3.47 -3.21 -3.103723404 -3.09052184336903 -3.10192601484581 -4.3479 -0.9397 1035033 Maybridge4_001843 O=C(C1=NNCC1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D18 compound treatment 0.1094 0.234 0.18 0.9937 1.04 0.97 0.639705882 0.65290744263097 0.655316701911957 1.0396 0.8799 1414609 Maybridge4_001844 CC(=O)Oc1ccc2c(=O)c(c3nc4ccccc4n3C)c(C)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D19 compound treatment 1.7101 1.83 1.05 1.2738 1.32 1.08 0.819354839 0.83255639963097 0.835628572042841 1.7131 0.9939 3063329 Maybridge4_001845 CC1=CC(=O)OC(C1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D20 compound treatment 2.1895 2.31 1.13 1.1079 1.16 1.02 0.834645669 0.84784722963097 0.850975825927279 1.7332 0.9934 1054135 Maybridge4_001846 CCc1c(O)nc2ccccn2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D21 compound treatment -1.3521 -1.23 -0.94 -0.9032 -0.853 -0.79 -1.087301587 -1.07410002636903 -1.07806350616459 -1.6192 -0.9922 1416442 Maybridge4_001847 CCN(CC)CCC1S(=O)(=O)CC(CS1(=O)=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D22 compound treatment -2.4195 -2.29 -1.75 -3.8156 -3.77 -3.49 -3.142156863 -3.12895530236903 -3.14050129512361 -4.8372 -0.9658 3179368 Maybridge4_001848 C(/N=C/c1cn(nc1c2ccccc2)c3ccccc3)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D23 mock treatment 0.1069 0.232 0.18 0.2336 0.284 0.26 0.295774648 0.30897620863097 0.310116345424707 0.4328 0.9764 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 D24 mock treatment 0.2687 0.393 0.3 0.6609 0.711 0.66 0.303448276 0.31664983663097 0.317818289474227 0.737 0.9324 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E01 compound treatment 0.9784 1.1 0.84 1.255 1.31 1.08 1.103932584 1.11713414463097 1.06807942724693 1.7247 0.9941 3063330 Maybridge4_001849 O=C(Nc1cccs1)N2CCN(CC2)C(=O)C3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E02 compound treatment 0.654 0.779 0.59 0.8903 0.941 0.87 0.502283105 0.51548466563097 0.517386828378378 1.1446 0.9746 3179369 Maybridge4_001850 Clc1ccc(NC(=O)N2N=C3C(CCc4ccccc34)C2c5cccs5)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E03 compound treatment 5.9309 6.06 1.42 8.3617 8.41 1.79 5.5625 5.57570156063097 1.80714814792073 2.8975 0.9942 3063331 Maybridge4_001851 CC(C)(C)c1cc(C(=O)NCc2ccc(C#N)cc2)n(Cc3ccccc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E04 compound treatment 0.0958 0.22 0.17 -0.1908 -0.14 -0.13 1.0 1.01320156063097 1.01694032221351 0.6092 0.5863 3179370 Maybridge4_001852 C1Cc2ccccc2N1c3nnc(c4ccccc4)c(n3)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E05 compound treatment 2.1131 2.24 1.12 2.1413 2.19 1.32 1.477272727 1.49047428763097 1.21901686808562 2.1117 0.9978 3179371 Maybridge4_001853 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)N3CCCN(CC3)C(=O)OC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E06 compound treatment 0.4241 0.549 0.42 0.3651 0.415 0.38 0.6640625 0.67726406063097 0.679763196982026 0.8563 0.9662 3063332 Maybridge4_001854 CCOC(=O)c1nnn2c1nc(Sc3nnc(c4ccncc4)n3C)c5ccccc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E07 compound treatment 2.2219 2.35 1.14 1.884 1.93 1.26 1.692082111 1.70528367163097 1.28842264034669 2.1289 0.9985 3179372 Maybridge4_001855 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCN(CC2)C(=O)OC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E08 compound treatment 0.7302 0.855 0.65 0.2437 0.294 0.27 0.379104478 0.39230603863097 0.393753666430632 0.7611 0.9407 1566406 Maybridge4_001856 CNc1nc(=S)[nH]c2sc3CCCCc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E09 compound treatment 0.2775 0.402 0.31 -0.0153 0.035 0.03 0.134146341 0.14734790163097 0.14789162234291 0.2813 0.8219 3179373 Maybridge4_001857 OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3c(=O)[nH]cnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E10 compound treatment 1.2077 1.33 0.92 1.6842 1.73 1.21 1.622377622 1.63557918263097 1.26703116067004 1.9655 0.9914 3063334 Maybridge4_001858 COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E11 compound treatment 2.9214 3.05 1.22 2.0305 2.08 1.3 2.536585366 2.54978692663097 1.48622909306968 2.3128 0.9966 3179374 Maybridge4_001859 CCNc1nc(=S)[nH]c2n(ncc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E12 compound treatment 5.5421 5.67 1.4 4.1635 4.21 1.58 3.700854701 3.71405626163097 1.65233072205968 2.676 0.9977 3063335 Maybridge4_001860 CCN(CC)c1ncc2c(=S)[nH]c(=S)[nH]c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E13 compound treatment 0.0696 0.194 0.15 0.3216 0.372 0.34 0.276595745 0.28979730563097 0.29086667136738 0.4524 0.9532 3179375 Maybridge4_001861 Cc1cc(C)c2c(n1)sc3c(Sc4nnc(o4)c5ccncc5)ncnc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E14 compound treatment 4.0112 4.14 1.32 2.088 2.14 1.31 3.112426036 3.12562759663097 1.57875032641897 2.4268 0.996 3179376 Maybridge4_001862 CCOC(=O)N1CCc2c(C1)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E15 compound treatment 2.7138 2.84 1.2 2.0565 2.11 1.3 2.124223602 2.13742516263097 1.40163248532887 2.2539 0.998 3063336 Maybridge4_001863 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=S)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E16 compound treatment -2.5912 -2.47 -1.88 -0.875 -0.825 -0.76 -1.273972603 -1.26077104236903 -1.26542334702463 -2.2582 -0.9436 1616264 Maybridge4_001864 CC1=NN(C(=O)C1)c2ncnc3sc4CCCCc4c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E17 compound treatment 1.6622 1.79 1.04 2.105 2.16 1.31 2.198630137 2.21183169763097 1.41833394407149 2.1751 0.9919 3179377 Maybridge4_001865 CCOC(=O)c1nnn2c1nc(N(Cc3ccccc3)Cc4ccccc4)c5ccccc52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E18 compound treatment -3.336 -3.21 -2.45 -3.9741 -3.92 -3.63 -2.516908213 -2.50370665236903 -2.51294544809294 -4.9634 -0.9825 3063337 Maybridge4_001866 NNC(=O)/C(=C\c1ccccc1)/NC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E19 compound treatment 3.4762 3.6 1.28 2.203 2.25 1.33 2.675824176 2.68902573663097 1.51094806141069 2.3776 0.9973 3179378 Maybridge4_001867 Cc1ccc(Cc2nn3c(nn(c4ccc(Cl)cc4)c3nc2=O)C(=O)c5cccs5)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E20 compound treatment 0.4054 0.53 0.4 -0.7222 -0.672 -0.62 -0.469273743 -0.45607218236903 -0.457755110248892 -0.39 -0.4473 3063338 Maybridge4_001868 Fc1ccc(Cn2nc3CSc4ccccc4-n3c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E21 compound treatment -2.0596 -1.93 -1.48 -1.7944 -1.74 -1.61 -2.554945055 -2.54174349436903 -2.55112264783529 -3.2578 -0.9693 3063339 Maybridge4_001869 Cc1ccc2nc(C)c3CCN(c3c2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E22 compound treatment 1.0749 1.2 0.88 0.9545 1.0 0.93 1.1 1.11320156063097 1.06622930075634 1.663 0.9968 3179379 Maybridge4_001870 Fc1ccc(/C=C\2/N=C(N(CC(=O)c3ccco3)C2=O)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E23 mock treatment 0.2692 0.394 0.3 -0.3603 -0.31 -0.29 0.029411765 0.0426133256309696 0.0427705708139261 0.0325 0.0778 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 E24 mock treatment 0.0855 0.21 0.16 0.0381 0.0884 0.08 -0.127819549 -0.11461798836903 -0.11504093415616 0.0734 0.3436 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F01 compound treatment -0.25 -0.125 -0.1 1.8254 1.88 1.25 1.419753086 1.43295464663097 1.19854126427931 1.3576 0.7832 3179475 Maybridge4_001871 Cc1cc(nc2oc3C(=O)N(CC(=O)Nc3c12)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F02 compound treatment -1.3193 -1.19 -0.91 -1.0362 -0.986 -0.91 -1.581521739 -1.56832017836903 -1.574107353853 -1.9622 -0.9641 1429948 Maybridge4_001872 CC1(C)C(NC(=O)C2CCCCC2)[C@]3(C)CCC1C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F03 compound treatment -1.7789 -1.65 -1.26 -0.8206 -0.77 -0.71 -1.157142857 -1.14394129636903 -1.14816249374745 -1.8035 -0.9751 3179476 Maybridge4_001873 CCN(CC)c1ncc2c(NCc3ccccc3)nc(SCc4ccccc4)nc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F04 compound treatment 0.4987 0.623 0.48 0.4219 0.472 0.44 0.211538462 0.22474002263097 0.225569323922361 0.6573 0.9605 1050962 Maybridge4_001874 NC(=O)CCCCC1CCSS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F05 compound treatment -0.2368 -0.112 -0.09 -0.1239 -0.0735 -0.07 0.265895954 0.27909751463097 0.280127397633552 0.073 0.2427 3179477 Maybridge4_001875 O=C(CN1CCc2ccccc12)Nc3scc4c3c(=O)oc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F06 compound treatment -2.5138 -2.39 -1.82 -3.6085 -3.56 -3.29 -2.581920904 -2.56871934336903 -2.57819803899138 -4.4434 -0.9737 3063341 Maybridge4_001876 CC1(C)C2CCC1(C)c3noc(c23)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F07 compound treatment -1.4367 -1.31 -1.0 -2.1609 -2.11 -1.95 -1.028169014 -1.01496745336903 -1.01871273117912 -2.2945 -0.9479 1040822 Maybridge4_001877 Cc1ccc(NC(=O)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F08 compound treatment 1.1133 1.24 0.9 -0.2114 -0.161 -0.15 0.790909091 0.80411065163097 0.807077857890062 0.8972 0.7384 1502018 Maybridge4_001878 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F09 compound treatment 0.4703 0.595 0.45 -0.8182 -0.768 -0.71 -0.024621212 -0.0114196513690304 -0.0114617904215975 -0.155 -0.1837 3063363 Maybridge4_001879 O=C1/C(=C/c2ccc(cc2)c3nnn[nH]3)/C(Oc4ccccc14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F10 compound treatment 0.14 0.265 0.2 0.3333 0.384 0.36 0.69924812 0.71244968063097 0.715078653580612 0.7345 0.8919 3063364 Maybridge4_001880 CC1(C)NC(=O)N(CC=C)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F11 compound treatment 2.8955 3.02 1.22 3.8903 3.94 1.56 3.420765027 3.43396658763097 1.61944986775203 2.5394 0.9929 3063365 Maybridge4_001881 Clc1ccccc1CNC(=S)NC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F12 compound treatment -1.0274 -0.903 -0.69 -1.0203 -0.97 -0.9 -0.15451895 -0.14131738936903 -0.14183885720608 -0.9982 -0.875 3063366 Maybridge4_001882 Fc1ccc(cc1)N(Cc2ccc(Br)cc2)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F13 compound treatment 0.1277 0.252 0.19 -1.7281 -1.68 -1.55 -1.463687151 -1.45048559036903 -1.45583795066141 -1.6263 -0.7607 1687915 Maybridge4_001883 CC1(C)CC(=O)C=C(C1)Sc2nc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F14 compound treatment -0.9365 -0.812 -0.62 -1.4251 -1.37 -1.27 -0.042682927 -0.0294813663690304 -0.0295901540024728 -1.1097 -0.7837 3063367 Maybridge4_001884 C[n+]1ccc(CCc2cc[n+](C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F15 compound treatment 1.0094 1.13 0.86 -0.2937 -0.243 -0.23 0.4 0.41320156063097 0.414726293893095 0.6067 0.6176 1612566 Maybridge4_001885 CCC(=O)N1N(C(=O)CC)c2cc(Cl)ccc2-n3c1nn(C(=O)CC)c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F16 compound treatment 0.4014 0.526 0.4 0.5631 0.613 0.57 0.620512821 0.63371438163097 0.636052817610942 0.9269 0.9835 1406161 Maybridge4_001886 CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F17 compound treatment -0.172 -0.0474 -0.04 0.0111 0.0614 0.06 0.186602871 0.19980443163097 0.200541719414594 0.1277 0.6038 3179478 Maybridge4_001887 CCSC(=O)NC1CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F18 compound treatment -0.4082 -0.284 -0.22 -1.2057 -1.16 -1.07 -0.869565217 -0.85636365636903 -0.859523678681984 -1.2388 -0.8917 3179479 Maybridge4_001888 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F19 compound treatment -0.3484 -0.224 -0.17 0.0276 0.078 0.07 -0.24120603 -0.22800446936903 -0.22884581662297 -0.189 -0.6418 1002179 Maybridge4_001889 Clc1ccc(cc1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F20 compound treatment -0.2044 -0.0798 -0.06 1.5291 1.58 1.17 0.954545455 0.96774701563097 0.971318047796971 1.2002 0.7893 3063368 Maybridge4_001890 CCC(C)Sc1nnc(S)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F21 compound treatment -0.7103 -0.586 -0.45 -0.4094 -0.359 -0.33 -0.383753501 -0.37055194036903 -0.371919294519298 -0.6647 -0.9924 3179480 Maybridge4_001891 COC(=O)/C(=C/c1ccccc1)/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F22 compound treatment 0.4545 0.579 0.44 0.417 0.467 0.43 1.877697842 1.89089940263097 1.34079729866754 1.2791 0.8663 1172572 Maybridge4_001892 O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F23 mock treatment 0.1535 0.278 0.21 0.5542 0.605 0.56 0.305 0.31820156063097 0.31937573940903 0.6301 0.9287 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 F24 mock treatment -0.3517 -0.227 -0.17 -0.3609 -0.311 -0.29 -0.236486486 -0.22328492536903 -0.224108857282844 -0.3955 -0.9796 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G01 compound treatment 0.0823 0.207 0.16 -0.3041 -0.254 -0.23 -0.175572519 -0.16237095836903 -0.162970114869433 -0.1386 -0.4242 3179481 Maybridge4_001893 CCOC(=O)N1CCC(CC1)NC(=O)CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G02 compound treatment -2.2818 -2.16 -1.65 -0.4491 -0.399 -0.37 -3.890410959 -3.87720939836903 -3.89151648405596 -3.4104 -0.8041 3179482 Maybridge4_001894 O=C1CSC2=NC3=C(CCc4ccccc34)C(N12)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G03 compound treatment 2.5575 2.68 1.18 3.2256 3.28 1.49 2.692307692 2.70550925263097 1.51376461210416 2.4153 0.9942 3063369 Maybridge4_001895 CCOC(=O)c1ncn(Cc2ccccc2)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G04 compound treatment 1.4631 1.59 0.99 -0.0484 0.00193 0.0 -0.664596273 -0.65139471236903 -0.65379838960395 0.1967 0.1655 3063370 Maybridge4_001896 S=c1[nH]nc(Cn2nnc3ccccc23)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G05 compound treatment -0.9027 -0.778 -0.59 -0.0917 -0.0414 -0.04 -0.484962406 -0.47176084536903 -0.473501665155878 -0.6383 -0.8395 3179483 Maybridge4_001897 COc1cccc(Cc2nnc(o2)c3ccc(s3)c4cccs4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G06 compound treatment 0.0903 0.215 0.16 0.0061 0.0564 0.05 0.04494382 0.0581453806309696 0.0583599398299997 0.1586 0.8722 3063371 Maybridge4_001898 Cn1nc2c3ccccc3n(Cc4ccccc4)c2nc1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G07 compound treatment -0.7101 -0.585 -0.45 -0.3801 -0.33 -0.31 -1.109677419 -1.09647585836903 -1.10052190604083 -1.0696 -0.8722 3179484 Maybridge4_001899 CCOC(=O)c1cnn(C(=O)Cc2cccc(OC)c2)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G08 compound treatment -0.5662 -0.442 -0.34 -0.3475 -0.297 -0.28 0.060240964 0.0734425246309696 0.0737135310133955 -0.3109 -0.7045 1696254 Maybridge4_001900 COc1cc(OC)c2nc(C)c3CCSc3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G09 compound treatment 0.269 0.394 0.3 0.0526 0.103 0.1 0.025423729 0.0386252896309696 0.0387678187728481 0.2509 0.79 3179485 Maybridge4_001901 CC(=O)Nc1ccccc1OCC2CC(=NO2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G10 compound treatment 2.0755 2.2 1.11 1.8196 1.87 1.25 0.713675214 0.72687677463097 0.72955898423844 1.7841 0.9781 3179486 Maybridge4_001902 C1Sc2nnc(c3ccccc3)n2N=C1c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G11 compound treatment 1.1837 1.31 0.92 1.5488 1.6 1.17 1.098159509 1.11136106963097 1.06536123311563 1.8229 0.995 3063373 Maybridge4_001903 S=c1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G12 compound treatment 3.0375 3.16 1.24 4.1544 4.2 1.58 3.142857143 3.15605870363097 1.58300349393767 2.5404 0.9939 3179487 Maybridge4_001904 CN1CCN(CC1)c2ncc3c(=S)[nH]c(=S)[nH]c3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G13 compound treatment 0.2638 0.388 0.3 0.3179 0.368 0.34 -0.087591241 -0.0743896803690304 -0.0746641818008361 0.3249 0.7095 3063374 Maybridge4_001905 CCn1c(Sc2ncnc3c2sc4nc(C)cc(C)c43)nnc1c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G14 compound treatment -1.1237 -0.999 -0.76 0.1563 0.207 0.19 -0.097014925 -0.0838133643690304 -0.0841226396396004 -0.3783 -0.4786 3179488 Maybridge4_001906 CCOC(=O)N1CCc2c(C(=O)OCC)c(NC(=S)N3CCc4ccccc34)sc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G15 compound treatment 1.832 1.96 1.07 3.2767 3.33 1.49 0.87195122 0.88515278063097 0.888419036171317 1.9937 0.9766 3179489 Maybridge4_001907 CCNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G16 compound treatment 0.2141 0.339 0.26 0.0729 0.123 0.11 -0.042682927 -0.0294813663690304 -0.0295901540024728 0.198 0.6971 1303898 Maybridge4_001908 CC1=NN(C(=O)C1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G17 compound treatment 1.786 1.91 1.06 -0.1403 -0.09 -0.08 0.665 0.67820156063097 0.680704156401277 0.9582 0.7578 3063375 Maybridge4_001909 CCOC(=O)C1=NN(C2N1CCc3cc(OC)c(OC)cc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G18 compound treatment 0.3802 0.505 0.39 3.1879 3.24 1.48 2.741258741 2.75446030163097 1.52199904658576 1.9574 0.9063 3179490 Maybridge4_001910 COc1cc(/C=C\2/N=C(N(C)C2=O)c3ccccc3)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G19 compound treatment 0.5025 0.627 0.48 0.5815 0.632 0.59 0.419354839 0.43255639963097 0.434152553162567 0.8647 0.9921 3063377 Maybridge4_001911 Cc1c(C)c(=O)n(Cc2ccc(Br)cc2)c(=O)n1Cc3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G20 compound treatment 0.0789 0.204 0.16 -0.9231 -0.873 -0.81 -0.227777778 -0.21457621736903 -0.215368013739267 -0.5013 -0.5893 3179491 Maybridge4_001912 O=C(Cn1nc2CSc3ccccc3-n2c1=O)NC(=O)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G21 compound treatment 1.125 1.25 0.9 0.4194 0.47 0.43 0.927152318 0.94035387863097 0.943823828828466 1.3155 0.957 3179492 Maybridge4_001913 CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G22 compound treatment 1.9724 2.1 1.1 1.0972 1.15 1.02 0.433447099 0.44664865963097 0.448296814267131 1.4779 0.9474 1150256 Maybridge4_001914 N(c1ccccc1)c2ncnc3sc(cc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G23 mock treatment -0.0282 0.0964 0.07 0.0863 0.137 0.13 0.136904762 0.15010632263097 0.150660222046599 0.2025 0.9641 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 G24 mock treatment 0.3822 0.507 0.39 0.3592 0.409 0.38 0.222222222 0.23542378263097 0.236292507501042 0.5786 0.9792 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H01 compound treatment 0.1332 0.258 0.2 0.7516 0.802 0.74 0.774390244 0.78759180463097 0.790498055564931 0.9987 0.906 3179493 Maybridge4_001915 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccco3)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H02 compound treatment 2.125 2.25 1.12 1.8176 1.87 1.25 1.325203252 1.33840481263097 1.16288595442078 2.0386 0.999 1202312 Maybridge4_001916 Clc1ccc(OC2CN(C2)C(=O)N3CC(C3)Oc4ccc(Cl)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H03 compound treatment 1.8708 2.0 1.08 -0.3989 -0.349 -0.32 0.270440252 0.28364181263097 0.284688464307666 0.6005 0.5173 3179494 Maybridge4_001917 O=C(CN1CCc2ccccc12)Nc3nnc(s3)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H04 compound treatment 2.2621 2.39 1.14 -0.1699 -0.12 -0.11 0.637096774 0.65029833463097 0.652697966180285 0.9723 0.7365 1178262 Maybridge4_001918 COc1ccc(cc1)c2nc3cc4Nc5ccccc5Oc4cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H05 compound treatment 0.1898 0.314 0.24 0.4221 0.472 0.44 0.357446809 0.37064836963097 0.372016079609765 0.6059 0.9735 3063402 Maybridge4_001919 O=C(Nc1scc2c1c(=O)oc3ccccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H06 compound treatment 1.1587 1.28 0.91 1.2614 1.31 1.08 1.55 1.56320156063097 1.24370150229293 1.867 0.9921 3179495 Maybridge4_001920 FC(F)(F)C(NC(=O)c1cccnc1)(N2CCCC2=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H07 compound treatment -1.8026 -1.68 -1.28 -1.8213 -1.77 -1.64 -2.170588235 -2.15738667436903 -2.16534753302758 -2.9362 -0.9778 1117011 Maybridge4_001921 COc1cccc(NC(=O)N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H08 compound treatment 0.7835 0.908 0.69 0.3947 0.445 0.41 0.577181208 0.59038276863097 0.59256130891369 0.9802 0.9796 3063403 Maybridge4_001922 NC(=O)c1cc(Cl)c(Cl)cc1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H09 compound treatment 0.6593 0.784 0.6 0.619 0.669 0.62 0.043103448 0.0563050086309696 0.0565127767704529 0.7358 0.8524 3179496 Maybridge4_001923 O[C@H]1[C@@H](Oc2ccccc2C1=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H10 compound treatment -0.2837 -0.159 -0.12 -0.1818 -0.132 -0.12 0.012820513 0.0260220736309696 0.0261180963109276 -0.1253 -0.7205 3063404 Maybridge4_001924 COc1ncnc(OC)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H11 compound treatment 1.4912 1.62 1.0 1.6855 1.74 1.21 0.943925234 0.95712679463097 0.960658637680199 1.8318 0.9946 1558852 Maybridge4_001925 CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4ccccc4)C(=O)Nc5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H12 compound treatment 1.4183 1.54 0.98 1.3587 1.41 1.11 1.317241379 1.33044293963097 1.15976254699407 1.8796 0.9976 1698244 Maybridge4_001926 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H13 compound treatment 0.8834 1.01 0.77 0.5275 0.578 0.54 0.40397351 0.41717507063097 0.418714466332548 0.9948 0.9693 1372400 Maybridge4_001927 O=c1c(c[nH]c2ccccc12)c3nnnn3c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H14 compound treatment -2.3743 -2.25 -1.72 -1.315 -1.26 -1.17 -3.123529412 -3.11032785136903 -3.12180510795019 -3.4696 -0.9252 3179497 Maybridge4_001928 N1[C@H]([C@H](N=C1c2ccccc2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H15 compound treatment 3.4124 3.54 1.27 0.9059 0.956 0.89 1.5 1.51320156063097 1.22687086179706 1.9531 0.9885 3063405 Maybridge4_001929 CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H16 compound treatment 1.2446 1.37 0.94 0.6528 0.703 0.65 0.283333333 0.29653489363097 0.297629121385118 1.0878 0.9235 1081881 Maybridge4_001930 COC(=O)CSc1nc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H17 compound treatment -0.7326 -0.608 -0.46 -1.2755 -1.23 -1.13 -0.557522124 -0.54432056336903 -0.546329131940166 -1.2383 -0.9228 3063406 Maybridge4_001931 CC(C)N(C(C)C)C(=O)NCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H18 compound treatment -0.4317 -0.307 -0.23 -0.4828 -0.432 -0.4 -0.631578947 -0.61837738636903 -0.620659228112569 -0.7248 -0.9353 3179498 Maybridge4_001932 Clc1ccc(cc1)c2nc(SCc3ccccc3)[nH]c(=S)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H19 compound treatment 0.3277 0.452 0.35 0.2562 0.307 0.28 -0.167420814 -0.15421925336903 -0.154788329693217 0.2738 0.5789 3063407 Maybridge4_001933 OC(=O)c1cc(F)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H20 compound treatment -3.9711 -3.85 -2.94 -3.0827 -3.03 -2.81 -4.861878453 -4.84867689236903 -4.86656873896275 -6.1255 -0.9663 1198061 Maybridge4_001934 CC(Oc1ccc(Cl)cc1Cl)c2n[nH]c(=S)n2CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H21 compound treatment 1.2 1.32 0.92 0.9562 1.01 0.93 0.674603175 0.68780473563097 0.690342767570303 1.4693 0.9914 3179499 Maybridge4_001935 FC(F)(F)C(NC1CCCCC1)(NC(=O)c2ccccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H22 compound treatment -3.7874 -3.66 -2.8 -6.8505 -6.8 -6.3 -4.9125 -4.89929843936903 -4.91737708186055 -8.0882 -0.9556 1345621 Maybridge4_001936 O=c1[nH][nH]c(=O)n1CCCc2cc3cccc4ccc5cccc2c5c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H23 mock treatment 0.431 0.556 0.42 0.1951 0.245 0.23 0.128440367 0.14164192763097 0.142164593029524 0.4581 0.9132 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 H24 mock treatment 0.2435 0.368 0.28 -0.1556 -0.105 -0.1 -0.064935065 -0.0517335043690304 -0.051924403442009 0.0759 0.2516 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I01 compound treatment 0.3546 0.479 0.37 0.0547 0.105 0.1 0.0 0.0132015606309696 0.0132502750128206 0.2749 0.7261 3179500 Maybridge4_001937 NC(=O)c1ccccc1NCC(=O)c2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I02 compound treatment -2.8846 -2.76 -2.11 -2.9608 -2.91 -2.7 -3.582733813 -3.56953225236903 -3.58270399486464 -4.8404 -0.9772 1786031 Maybridge4_001938 S=c1[nH]nc(Cc2ccccc2)n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I03 compound treatment 0.8182 0.943 0.72 -0.8008 -0.75 -0.69 -0.56626506 -0.55306349936903 -0.555104329786679 -0.3063 -0.2678 1416652 Maybridge4_001939 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I04 compound treatment 1.3812 1.51 0.97 1.2628 1.31 1.08 0.285714286 0.29891584663097 0.300018860214071 1.3583 0.9153 3179586 Maybridge4_001940 CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I05 compound treatment -0.0523 0.0723 0.06 -0.5775 -0.527 -0.49 0.104575163 0.11777672363097 0.11821132530031 -0.1817 -0.3596 3063409 Maybridge4_001941 Cn1cc(cn1)S(=O)(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I06 compound treatment 0.5823 0.707 0.54 0.7049 0.755 0.7 0.402061856 0.41526341663097 0.416795758239056 0.9558 0.9787 3179587 Maybridge4_001942 Clc1ccccc1CC(C(=O)N2CCc3ccccc23)C(=O)N4CCc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I07 compound treatment 0.8995 1.02 0.78 1.2841 1.33 1.09 2.041666667 2.05486822763097 1.38224702753662 1.8774 0.9753 3063410 Maybridge4_001943 CCOC(=O)c1cnn(C(=O)c2ccc(cc2)n3c(C)ccc3C)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I08 compound treatment 0.2211 0.346 0.26 0.0238 0.0741 0.07 0.201058201 0.21425976163097 0.215050390264596 0.3161 0.9103 1500802 Maybridge4_001944 NC(=O)c1nnc2ccc(Cl)cc2c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I09 compound treatment -1.625 -1.5 -1.14 1.5353 1.59 1.17 -1.67816092 -1.66495935936903 -1.67110313799233 -0.9502 -0.4061 1103360 Maybridge4_001945 FC(F)(F)c1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I10 compound treatment 0.7083 0.833 0.64 0.7391 0.789 0.73 0.641221374 0.65442293463097 0.656837786148969 1.1683 0.9982 3179588 Maybridge4_001946 O=C(CSc1nnc2NCCCn12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I11 compound treatment 2.7321 2.86 1.2 1.708 1.76 1.22 2.0 2.01320156063097 1.37210035043497 2.1903 0.9982 1721477 Maybridge4_001947 Cc1nn(c2NC3=C(C(c12)c4cccnc4)C(=O)CC(C)(C)C3)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I12 compound treatment 0.4505 0.575 0.44 0.4255 0.476 0.44 1.029126214 1.04232777463097 1.03175775770034 1.1035 0.916 1444715 Maybridge4_001948 Cc1nc2cc(C)ccn2c1c3nnco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I13 compound treatment 0.6307 0.755 0.58 0.4541 0.504 0.47 0.269005848 0.28220740863097 0.283248767289201 0.766 0.9646 3063411 Maybridge4_001949 Cc1cc(C)c(C#N)c(Sc2ncnc3c2sc4nc(C)cc(C)c43)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I14 compound treatment -1.8354 -1.71 -1.31 -2.0486 -2.0 -1.85 -1.832116788 -1.81891522736903 -1.82562711041207 -2.8761 -0.9887 3179589 Maybridge4_001950 COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I15 compound treatment 0.458 0.583 0.44 0.273 0.323 0.3 0.605381166 0.61858272663097 0.620865326089767 0.788 0.9607 3179590 Maybridge4_001951 CNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(OC)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I16 compound treatment 2.2429 2.37 1.14 0.4189 0.469 0.43 3.6 3.61320156063097 1.64089478516708 1.856 0.9079 3063412 Maybridge4_001952 CCOC(=O)N1CCc2c(C1)sc3[nH]c(=S)n(c4ccccc4)c(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I17 compound treatment -0.8385 -0.714 -0.54 0.0 0.0503 0.05 -0.204724409 -0.19152284836903 -0.192229576719522 -0.3986 -0.6878 3179591 Maybridge4_001953 COc1cc2CCn3c(C(=O)c4cccs4)c(c(C#N)c3-c2cc1OC)c5ccc(C)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I18 compound treatment 4.1005 4.23 1.32 4.8717 4.92 1.64 7.357142857 7.37034441763097 1.89858849549889 2.8041 0.9896 3063413 Maybridge4_001954 Fc1ccc(CN2C(=O)/C(=C\c3ccc(F)cc3)/N=C2c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I19 compound treatment 2.4132 2.54 1.16 2.6823 2.73 1.41 1.519230769 1.53243232963097 1.2334159424569 2.2002 0.9966 3179592 Maybridge4_001955 CCC(C)[C@H](NC(=O)c1ccco1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I20 compound treatment -1.1802 -1.06 -0.81 0.1281 0.178 0.17 -1.122507123 -1.10930556236903 -1.11339895225416 -1.0125 -0.7315 3179593 Maybridge4_001956 COc1cccc(c1)C(=O)c2sc3nsc(SCc4ccccc4)c3c2N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I21 compound treatment 0.5161 0.641 0.49 1.7565 1.81 1.23 0.51552795 0.52872951063097 0.530680547481594 1.2996 0.9106 3063414 Maybridge4_001957 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCC(=O)c4ccccc4)n3CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I22 compound treatment -0.7388 -0.614 -0.47 -0.0887 -0.0384 -0.04 0.015503876 0.0287054366309696 0.0288113610470542 -0.2745 -0.5829 3179594 Maybridge4_001958 C=CCn1nc2CSc3ccccc3-n2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I23 mock treatment 0.1604 0.285 0.22 -0.0442 0.00607 0.01 0.171875 0.18507656063097 0.185759501875439 0.2361 0.8252 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 I24 mock treatment 0.1383 0.263 0.2 0.1782 0.229 0.21 0.034482759 0.0476843196309696 0.0478602770211405 0.2657 0.8989 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J01 compound treatment 1.8326 1.96 1.07 3.9795 4.03 1.57 3.873333333 3.88653489363097 1.67092706039757 2.4873 0.9838 3179595 Maybridge4_001959 CCOC(=O)CSc1nc(CN2c3ccccc3Sc4ccccc24)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J02 compound treatment 0.7283 0.853 0.65 1.1204 1.17 1.02 0.580246914 0.59344847463097 0.595638327513533 1.3115 0.9697 1402836 Maybridge4_001960 NS(=O)(=O)c1ccc(Cl)cc1Sc2ccccc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J03 compound treatment 5.6804 5.81 1.41 3.6386 3.69 1.53 3.247126437 3.26032799763097 1.59716888455859 2.6194 0.9986 3179596 Maybridge4_001961 CCOC(=O)Cn1c(nc(c1c2ccccc2)c3ccccc3)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J04 compound treatment 6.8112 6.94 1.45 6.3315 6.38 1.72 5.609589041 5.62279060163097 1.81007724169601 2.873 0.9958 1114912 Maybridge4_001962 NNC(=O)CNC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J05 compound treatment -5.7261 -5.6 -4.27 -6.4756 -6.43 -5.95 -5.844086022 -5.83088446136903 -5.85240070025323 -9.2818 -0.9899 3179597 Maybridge4_001963 Fc1ccc(COc2nc(cc(c3ccco3)c2C#N)c4cccs4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J06 compound treatment 1.8367 1.96 1.07 1.8559 1.91 1.26 2.409937888 2.42313944863097 1.46219305285995 2.1883 0.9921 3063348 Maybridge4_001964 FC(F)(F)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J07 compound treatment 3.8242 3.95 1.3 1.7579 1.81 1.23 2.519480519 2.53268207963097 1.48307282819167 2.3198 0.9969 3179598 Maybridge4_001965 COc1ccc(/N=C/c2cn(cc2\C=N\c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J08 compound treatment 2.6379 2.76 1.19 3.4186 3.47 1.51 1.044117647 1.05731920763097 1.0392326142636 2.1599 0.9879 1550362 Maybridge4_001966 OC(=O)c1ccccc1NC(=O)OCC2c3ccccc3-c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J09 compound treatment 1.0732 1.2 0.88 0.812 0.862 0.8 0.986842105 1.00004366563097 1.0037338739599 1.5503 0.9956 3179599 Maybridge4_001967 CC1(C)CC(=O)C=C(C1)Sc2nc3cc(Cl)ccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J10 compound treatment 0.8457 0.97 0.74 0.3822 0.433 0.4 0.804545455 0.81774701563097 0.820764540716868 1.1326 0.9633 1156147 Maybridge4_001968 COc1ccc2nc3n(C)c(=O)n(C)c(=O)c3cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J11 compound treatment 1.5324 1.66 1.01 0.918 0.968 0.9 0.234848485 0.24805004563097 0.24896536200748 1.244 0.9063 3179600 Maybridge4_001969 O=C1C2=C(NC(=S)NC2c3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J12 compound treatment -0.0611 0.0636 0.05 -1.0259 -0.976 -0.9 0.0234375 0.0366390606309696 0.0367742604940867 -0.4723 -0.5217 1727811 Maybridge4_001970 COc1cc(CCC(C)NC(=O)c2ccco2)ccc1OC(=O)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J13 compound treatment -1.235 -1.11 -0.85 0.1686 0.219 0.2 -0.057142857 -0.0439412963690304 -0.0441034418266915 -0.3976 -0.4558 3063350 Maybridge4_001971 COc1ccc(C#N)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J14 compound treatment 0.5135 0.638 0.49 0.5188 0.569 0.53 0.564516129 0.57771768963097 0.579849495174379 0.9202 0.9974 1014022 Maybridge4_001972 O=S(=O)(Cc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J15 compound treatment 1.1688 1.29 0.91 1.5681 1.62 1.18 1.2125 1.22570156063097 1.11676618847274 1.8533 0.9944 3179601 Maybridge4_001973 Nc1n/c(=N\c2ccccc2)/n(c3ccccc3)c(=N)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J16 compound treatment 0.4048 0.529 0.4 0.4 0.45 0.42 0.505434783 0.51863634363097 0.520550136218959 0.7745 0.9933 3063351 Maybridge4_001974 FC(F)(F)c1ccccc1/N=C/2\CCCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J17 compound treatment 0.4377 0.562 0.43 0.8233 0.874 0.81 0.471204188 0.48440574863097 0.486193228707702 0.9955 0.9602 3179602 Maybridge4_001975 COCOc1ccc(cc1OC)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J18 compound treatment 0.3971 0.522 0.4 0.3077 0.358 0.33 0.496240602 0.50944216263097 0.511322028257097 0.7165 0.9843 1465673 Maybridge4_001976 CC(Nc1ccccc1)(C#N)c2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J19 compound treatment 0.2448 0.369 0.28 0.0942 0.144 0.13 0.644670051 0.65787161163097 0.660299188929879 0.6212 0.8506 3179603 Maybridge4_001977 c1ccc(cc1)c2nnc(o2)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J20 compound treatment -2.069 -1.94 -1.48 -3.9401 -3.89 -3.6 -4.30877193 -4.29557036936903 -4.31142122678587 -5.4253 -0.9337 1519121 Maybridge4_001978 CC(Oc1ccccc1c2ccccc2)c3n[nH]c(=S)n3c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J21 compound treatment 0.1401 0.265 0.2 0.6837 0.734 0.68 0.372670807 0.38587236763097 0.387296254880968 0.7327 0.9068 3063353 Maybridge4_001979 COC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J22 compound treatment -0.1016 0.0231 0.02 -0.1699 -0.12 -0.11 0.039370079 0.0525716396309696 0.0527656314626253 -0.0233 -0.188 1009264 Maybridge4_001980 CC(NC(=O)C)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J23 mock treatment 0.064 0.189 0.14 0.12 0.17 0.16 -0.100719424 -0.0875178633690304 -0.0878408084157653 0.1234 0.5347 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 J24 mock treatment 0.6377 0.762 0.58 -0.2212 -0.171 -0.16 1.741007194 1.75420875463097 1.30284841535018 0.9967 0.6943 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K01 compound treatment 0.1336 0.258 0.2 0.0595 0.11 0.1 0.307228916 0.32043047663097 0.321612880214276 0.3582 0.9169 3179604 Maybridge4_001981 OC(=O)CSCC(=O)N1CCCN(CC1)c2ccc(cn2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K02 compound treatment 0.5795 0.704 0.54 0.573 0.623 0.58 0.820143885 0.83334544563097 0.836420529659825 1.1264 0.9798 3063380 Maybridge4_001982 CCOC(=O)c1nnn2c1nc(SCC(=O)N)c3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K03 compound treatment 0.0391 0.164 0.12 -1.1931 -1.14 -1.06 0.01025641 0.0234579706309696 0.0235445316498302 -0.5252 -0.4928 3179605 Maybridge4_001983 COc1ccc(NC(=O)c2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K04 compound treatment 0.9155 1.04 0.79 0.6137 0.664 0.61 0.595394737 0.60859629763097 0.610842046695391 1.1659 0.9921 3063381 Maybridge4_001984 CNC(=O)NC(=O)CSc1nnc(c2ccncc2)n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K05 compound treatment 3.0766 3.2 1.24 1.301 1.35 1.09 1.407894737 1.42109629763097 1.19420943797207 2.0368 0.9987 3179606 Maybridge4_001985 S=C(NCC1CC(=NO1)c2ccccc2)NCc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K06 compound treatment -1.727 -1.6 -1.22 -1.431 -1.38 -1.28 -2.320574163 -2.30737260236903 -2.31588691618134 -2.7812 -0.9543 3179607 Maybridge4_001986 CCOc1nc-2c(Cc3ccccc32)c(c4ccco4)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K07 compound treatment -0.5946 -0.47 -0.36 -1.0153 -0.965 -0.89 -1.229050279 -1.21584871836903 -1.22033525752871 -1.4275 -0.9183 3063383 Maybridge4_001987 Sc1nnc(Cc2ccsc2)n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K08 compound treatment 0.4898 0.614 0.47 0.5121 0.562 0.52 0.274468085 0.28766964563097 0.288731160201553 0.7381 0.9738 3179608 Maybridge4_001988 O=c1[nH]c-2c(CCc3ccccc32)c(c1C#N)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K09 compound treatment 4.401 4.53 1.34 2.624 2.67 1.41 1.657360406 1.67056196663097 1.27789388573469 2.3237 0.9993 3063384 Maybridge4_001989 C=CCSc1c2CCCc2c(C#N)c3nc4ccccc4n13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K10 compound treatment 1.4581 1.58 0.99 1.186 1.24 1.05 0.284883721 0.29808528163097 0.299185230390018 1.3521 0.9162 3179609 Maybridge4_001990 O=C(N1CCCn2c(SCc3ccccc3)nnc12)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K11 compound treatment -0.0471 0.0776 0.06 -0.4104 -0.36 -0.33 0.522012579 0.53521413963097 0.537189105068682 0.1518 0.2391 3063386 Maybridge4_001991 CCNC(=S)Nc1sc2CC(C)CCc2c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K12 compound treatment 0.8938 1.02 0.78 0.2171 0.267 0.25 -0.109489051 -0.0962874903690304 -0.0966427957533278 0.5358 0.6524 3179610 Maybridge4_001992 Cc1sc2nc3SCC(=Nn3c(=O)c2c1C)c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K13 compound treatment 0.0182 0.143 0.11 0.4024 0.453 0.42 0.432926829 0.44612838963097 0.447774624446274 0.5635 0.9045 3063387 Maybridge4_001993 CCOC(=O)c1oc2nc(cc(c3ccco3)c2c1N)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K14 compound treatment 0.0667 0.191 0.15 -0.9006 -0.85 -0.79 0.442176871 0.45537843163097 0.457058799537862 -0.1064 -0.1154 3179611 Maybridge4_001994 C1Sc2ccccc2-n3c(nnc13)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K15 compound treatment 2.2512 2.38 1.14 2.0547 2.11 1.3 0.417910448 0.43111200863097 0.432702832291601 1.6594 0.9305 3179694 Maybridge4_001995 CCOC(=O)c1nnn2c1n(C)c(=O)c3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K16 compound treatment 2.3191 2.44 1.15 1.4124 1.46 1.13 1.449056604 1.46225816463097 1.20908190894098 2.0157 0.9996 3063389 Maybridge4_001996 O=c1c(nnc2sc3ccccc3n12)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K17 compound treatment 0.2933 0.418 0.32 0.2927 0.343 0.32 0.509090909 0.52229246963097 0.524219753496471 0.6702 0.9699 3179695 Maybridge4_001997 CCOC(=O)C1=NN(C2C1c3cccc4cccc2c34)c5ccc(C)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K18 compound treatment 0.2344 0.359 0.27 -0.6955 -0.645 -0.6 0.205741627 0.21894318763097 0.219751098327597 -0.0599 -0.0864 3063390 Maybridge4_001998 Clc1ccccc1/C=C\2/N=C(N(CC=C)C2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K19 compound treatment 0.4555 0.58 0.44 -0.214 -0.164 -0.15 0.836477987 0.84967954763097 0.852814905267186 0.6605 0.679 3179696 Maybridge4_001999 O=C(NCC1COc2ccccc2O1)Nc3csc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K20 compound treatment 0.6419 0.767 0.58 0.381 0.431 0.4 0.392857143 0.40605870363097 0.407557079413617 0.8036 0.9834 3179697 Maybridge4_002000 CNC(=O)NC(=O)CSc1ncnc2sc(cc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K21 compound treatment 2.497 2.62 1.17 2.0127 2.06 1.29 2.028735632 2.04193719263097 1.3791248846492 2.2201 0.9979 3063391 Maybridge4_002001 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCc4ccc(Cl)cc4)n3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K22 compound treatment 0.0974 0.222 0.17 -0.542 -0.492 -0.46 -0.491803279 -0.47860171836903 -0.480367781300142 -0.4424 -0.6475 3179698 Maybridge4_002002 S=c1[nH]nc(CSc2nc(cn2c3ccccc3)c4ccccc4)n1c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K23 mock treatment 0.4627 0.587 0.45 0.3534 0.404 0.37 0.347222222 0.36042378263097 0.361753763401128 0.6835 0.9953 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 K24 mock treatment 0.2518 0.376 0.29 0.0301 0.0804 0.07 0.134328358 0.14752991863097 0.148074310994231 0.2943 0.8875 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L01 compound treatment -0.0435 0.0812 0.06 -0.5093 -0.459 -0.42 -0.341614907 -0.32841334636903 -0.329625207118467 -0.3999 -0.7387 3063422 Maybridge4_002003 CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3CCCc3sc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L02 compound treatment 2.6256 2.75 1.19 1.3717 1.42 1.12 1.71969697 1.73289853063097 1.29662265361877 2.0816 0.9982 1536081 Maybridge4_002004 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L03 compound treatment -0.1473 -0.0227 -0.02 0.1677 0.218 0.2 -0.213541667 -0.20034010636903 -0.201079370817723 -0.0095 -0.0334 3179699 Maybridge4_002005 C=CCn1c(nc(c1c2ccccc2)c3ccccc3)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L04 compound treatment 2.4141 2.54 1.16 1.6865 1.74 1.21 1.331125828 1.34432738863097 1.16519672411482 2.0448 0.9998 1430538 Maybridge4_002006 COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L05 compound treatment 0.0526 0.177 0.14 -1.3622 -1.31 -1.21 0.321052632 0.33425419263097 0.335487606378805 -0.4296 -0.3389 3179700 Maybridge4_002007 N=c1n(Nc2ccccc2)cnc3sc4CCCc4c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L06 compound treatment -1.5047 -1.38 -1.05 -1.8851 -1.83 -1.7 -1.810218978 -1.79701741736903 -1.80364849645958 -2.6302 -0.9769 3063426 Maybridge4_002008 Cc1ccc(cc1)C(=O)NC(NCc2ccco2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L07 compound treatment 0.3636 0.488 0.37 0.3702 0.421 0.39 0.459259259 0.47246081963097 0.474204222355883 0.7137 0.9942 3179701 Maybridge4_002009 Brc1ccc(s1)c2ccc(Br)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L08 compound treatment 2.5735 2.7 1.18 2.5934 2.64 1.4 -0.017857143 -0.0046555823690304 -0.0046727616877188 1.4893 0.8122 1371799 Maybridge4_002010 CCOC(=O)C(C)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L09 compound treatment 1.3058 1.43 0.95 0.8281 0.878 0.81 0.891719745 0.90492130563097 0.908260507961654 1.544 0.9979 1134767 Maybridge4_002011 C1C(=Cc2ccccc12)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L10 compound treatment 1.3172 1.44 0.96 0.812 0.862 0.8 0.835443038 0.84864459863097 0.851776137256525 1.5045 0.9972 1364288 Maybridge4_002012 O=C(NC1CCN(CC1)C(=O)C2CCC2)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L11 compound treatment -0.4308 -0.306 -0.23 0.0439 0.0942 0.09 0.047244094 0.0604456546309696 0.0606687019496343 -0.0495 -0.1929 1570440 Maybridge4_002013 Oc1cc(Cc2ccccc2)cnc1CN3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L12 compound treatment 1.0154 1.14 0.86 1.5029 1.55 1.16 0.753623188 0.76682474863097 0.769654368148072 1.613 0.9844 1227426 Maybridge4_002014 CC(C)C1CCC(C)CC1N(Cc2ccccc2)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L13 compound treatment 2.9188 3.04 1.22 1.309 1.36 1.1 2.448484848 2.46168640863097 1.46967508570573 2.1882 0.9926 1583701 Maybridge4_002015 N[C@@H](CO)CSCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L14 compound treatment -1.9437 -1.82 -1.39 -0.8326 -0.782 -0.72 -1.178294574 -1.16509301336903 -1.16939226158155 -1.8948 -0.9696 1368346 Maybridge4_002016 COc1cc(CCc2cc(OC)c(C)cc2OC)c(OC)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L15 compound treatment 0.6703 0.795 0.61 0.0065 0.0568 0.05 0.761904762 0.77510632263097 0.777966501547028 0.8298 0.8399 3063428 Maybridge4_002017 FC(F)(F)C(NC(=O)c1ccccc1)(Nc2ccccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L16 compound treatment -0.3803 -0.256 -0.2 -0.7368 -0.687 -0.64 -0.587878788 -0.57467722736903 -0.576797813463182 -0.8127 -0.9232 1023708 Maybridge4_002018 COc1ccc(cc1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L17 compound treatment 0.0476 0.172 0.13 -0.4009 -0.351 -0.32 -0.471544715 -0.45834315436903 -0.460034462242764 -0.3771 -0.6523 1344186 Maybridge4_002019 CC(=O)N1C(C(=O)NC1=S)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L18 compound treatment -0.2546 -0.13 -0.1 -0.0548 -0.00448 0.0 -0.24 -0.22679843936903 -0.227635336315344 -0.1911 -0.7695 3179703 Maybridge4_002020 CC(C)C(C)(Nc1ccccc1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L19 compound treatment 2.5625 2.69 1.18 0.6774 0.728 0.67 0.98630137 0.99950293063097 1.00319114362222 1.651 0.9764 1047316 Maybridge4_002021 OC(=O)c1ccc(s1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L20 compound treatment 0.0032 0.128 0.1 0.3398 0.39 0.36 -0.003039514 0.0101620466309696 0.0101995450626935 0.2708 0.7234 3179704 Maybridge4_002022 Brc1ccccc1C(=O)c2ccc-3c(c2)C(=O)c4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L21 compound treatment 1.0476 1.17 0.87 0.8261 0.876 0.81 0.725714286 0.73891584663097 0.741642480982373 1.4017 0.9978 3063451 Maybridge4_002023 FC(F)(F)C(NC(=O)c1ccccc1)(OCc2ccccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L22 compound treatment 2.0 2.12 1.1 2.0602 2.11 1.3 1.125603865 1.13880542563097 1.0781620419147 2.0099 0.9963 3179705 Maybridge4_002024 CCOC(=O)CSc1nncc(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L23 mock treatment 1.0132 1.14 0.86 -0.05 3.15E-4 0.0 -0.512 -0.49879843936903 -0.500639029153931 0.2093 0.2098 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 L24 mock treatment -0.0193 0.105 0.08 -0.7613 -0.711 -0.66 -0.300613497 -0.28741193636903 -0.288472499980273 -0.5002 -0.6916 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M01 compound treatment -0.6628 -0.538 -0.41 -1.1868 -1.14 -1.05 -1.50295858 -1.48975701936903 -1.49525429308806 -1.708 -0.9114 3063453 Maybridge4_002025 Cc1ccc(CNC(=O)Nc2ccccc2)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M02 compound treatment 0.3379 0.463 0.35 0.396 0.446 0.41 -0.123188406 -0.10998684536903 -0.110392702019897 0.3787 0.6828 3179706 Maybridge4_002026 CCOC(=O)c1nnn2c1nc(SCc3ccc(F)cc3)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M03 compound treatment -0.5533 -0.429 -0.33 -0.8988 -0.849 -0.79 -0.517241379 -0.50403981836903 -0.505899749089837 -0.9346 -0.9439 3179707 Maybridge4_002027 O=C(Nc1ccc(OCc2ccccc2)cc1)OCC3CN(Cc4ccccc4)CCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M04 compound treatment 0.7993 0.924 0.71 0.6923 0.743 0.69 0.636986301 0.65018786163097 0.652587085529701 1.1809 0.9995 3063456 Maybridge4_002028 O=C(CC(C(=O)N1CCc2ccccc12)C(=O)N3CCc4ccccc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M05 compound treatment 0.2428 0.367 0.28 0.2028 0.253 0.23 0.331210191 0.34441175163097 0.345682647250959 0.4968 0.9876 3179708 Maybridge4_002029 O=C(OCC1CC(=NO1)c2ccccc2)c3cccc(n3)C(=O)OCC4CC(=NO4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M06 compound treatment 0.9697 1.09 0.84 1.2882 1.34 1.09 1.401408451 1.41461001163097 1.19182354053992 1.7993 0.9897 3063457 Maybridge4_002030 CC1=Nn2c(Cn3nnc4ccccc34)nnc2SC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M07 compound treatment -1.0367 -0.912 -0.7 -1.3516 -1.3 -1.2 0.287234043 0.30043560363097 0.301544225189135 -0.9235 -0.6486 3179709 Maybridge4_002031 C/C(=N\O)/C(C)(C)Nc1ccc(cc1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M08 compound treatment -0.0089 0.116 0.09 0.5472 0.598 0.55 0.027491409 0.0406929696309696 0.040843128609644 0.394 0.7014 3063458 Maybridge4_002032 O=C(Oc1cc(=O)oc2c3cccc4CCn(c(=O)c12)c43)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M09 compound treatment 3.3861 3.51 1.27 0.9031 0.953 0.88 2.823529412 2.83673097263097 1.53541672572345 2.1284 0.9771 2096080 Maybridge4_002033 CCOC(=O)c1sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M10 compound treatment 2.5926 2.72 1.19 1.652 1.7 1.2 2.703703704 2.71690526463097 1.51569885209471 2.255 0.9933 3179710 Maybridge4_002034 CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3CCc4ccccc34)sc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M11 compound treatment -0.1538 -0.0292 -0.02 -0.1518 -0.101 -0.09 0.318965517 0.33216707763097 0.333392789825942 0.1254 0.3612 3063459 Maybridge4_002035 O=C(COc1nc(cc(c2cccs2)c1C#N)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M12 compound treatment 0.0337 0.158 0.12 0.0 0.0503 0.05 0.512605042 0.52580660263097 0.52774685381311 0.4014 0.7386 3063460 Maybridge4_002036 O=c1n(CN2CCOCC2)nc3sc4ccccc4n3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M13 compound treatment -3.6068 -3.48 -2.66 -4.5072 -4.46 -4.13 -2.242009132 -2.22880757136903 -2.23703197650863 -5.2084 -0.9656 3179711 Maybridge4_002037 Nc1c(oc2nc(cc(c3cccs3)c12)c4ccco4)C(=O)c5ccc(Cl)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M14 compound treatment 1.2663 1.39 0.94 2.705 2.76 1.42 1.845588235 1.85878979563097 1.33217844845391 2.1313 0.9861 3063486 Maybridge4_002038 Cc1nc2n(ncc2c(=O)n1NC(=O)Nc3ccc(Cl)c(Cl)c3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M15 compound treatment 2.4292 2.55 1.17 2.2228 2.27 1.34 0.359116022 0.37231758263097 0.373691452084523 1.6595 0.9162 3179712 Maybridge4_002039 CCOC(=O)c1nnn2c1n(CC=C)c(=O)c3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M16 compound treatment -1.2558 -1.13 -0.86 -1.4939 -1.44 -1.34 -1.131578947 -1.11837738636903 -1.12250425171291 -1.9182 -0.9851 3063487 Maybridge4_002040 COC(=O)C1=C(C)N=C2SC(=C(N)N2C1c3cccs3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M17 compound treatment -1.5491 -1.42 -1.09 -1.2817 -1.23 -1.14 -2.904761905 -2.89156034436903 -2.90223033852338 -2.9615 -0.8968 3179713 Maybridge4_002041 O=C/1NN=C(\C1=C\2/OC(=CS2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M18 compound treatment 2.2416 2.37 1.14 1.6096 1.66 1.19 2.32038835 2.33358991063097 1.44421492153035 2.1796 0.9944 3179714 Maybridge4_002042 Clc1ccc(CN2C(=O)/C(=C\c3cccs3)/N=C2c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M19 compound treatment 2.1115 2.24 1.12 1.9614 2.01 1.28 1.656903766 1.67010532663097 1.27775375988718 2.1232 0.9981 3063489 Maybridge4_002043 COc1ccc(cc1)n2ncc(NC(=O)N3CCOCC3)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M20 compound treatment 0.5267 0.651 0.5 0.3143 0.365 0.34 0.591216216 0.60441777663097 0.606648106755672 0.8322 0.9746 3179715 Maybridge4_002044 O=c1c(nc(nn1CN2CCOCC2)c3ccccc3)C(CN4CCOCC4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M21 compound treatment -0.1166 0.00805 0.01 0.6035 0.654 0.61 0.026666667 0.0398682276309696 0.0400153432727356 0.3762 0.62 3063490 Maybridge4_002045 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M22 compound treatment 1.0539 1.18 0.88 0.5159 0.566 0.52 1.328467153 1.34166871363097 1.16416073432004 1.481 0.9562 3179716 Maybridge4_002046 CCOC(=O)c1cnc(nc1N)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M23 mock treatment -0.2692 -0.145 -0.11 0.3252 0.376 0.35 0.143176734 0.15637829463097 0.156955337919321 0.2277 0.5733 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 M24 mock treatment 0.416 0.541 0.41 0.3305 0.381 0.35 0.253623188 0.26682474863097 0.267809344547729 0.5964 0.9855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N01 compound treatment 2.0742 2.2 1.11 1.7842 1.83 1.24 0.689243028 0.70244458863097 0.705036642318885 1.7648 0.9759 3063492 Maybridge4_002047 O=C1CSc2nnc(c3ccccc3)n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N02 compound treatment 2.5756 2.7 1.18 1.8117 1.86 1.25 1.260115607 1.27331716763097 1.13676397466377 2.059 0.9993 1229835 Maybridge4_002048 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N03 compound treatment -0.4095 -0.285 -0.22 -2.1144 -2.06 -1.91 0.188940092 0.20214165263097 0.202887564870403 -1.1119 -0.5748 1256899 Maybridge4_002049 c1csc(c1)c2nc(c([nH]2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N04 compound treatment 0.1951 0.32 0.24 0.8716 0.922 0.85 0.195402299 0.20860385963097 0.209373617719253 0.7546 0.8272 3178130 Maybridge4_002050 CCCc1cc(O)nc(SC/C=C/c2ccccc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N05 compound treatment 3.9176 4.04 1.31 2.8986 2.95 1.45 6.474576271 6.48777783163097 1.85824606258745 2.6638 0.9887 3178131 Maybridge4_002051 CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc3sc4CN(C)CCc4c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N06 compound treatment 0.3305 0.455 0.35 0.9809 1.03 0.95 -0.162561576 -0.14936001536903 -0.149911160875637 0.6653 0.6477 3063494 Maybridge4_002052 CC1CN=C(S1)N(C2CCCCC2)C(=O)Nc3cccc(Cl)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N07 compound treatment 3.8482 3.97 1.3 1.7215 1.77 1.22 3.627358491 3.64056005163097 1.64404000298594 2.4083 0.9915 3178132 Maybridge4_002053 Cc1ccc(OC(=O)OCSc2nnn[nH]2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N08 compound treatment 0.6416 0.766 0.58 2.3179 2.37 1.35 2.917948718 2.93115027863097 1.55019958436443 2.0138 0.9414 1423044 Maybridge4_002054 CC(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N09 compound treatment -0.0394 0.0852 0.07 -0.1914 -0.141 -0.13 0.163043478 0.17624503863097 0.176895391142405 0.0643 0.2802 1177114 Maybridge4_002055 Brc1ccc(cc1)N2C(=O)C3=C(C2=O)C(=NCCN3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N10 compound treatment 3.3421 3.47 1.26 1.3667 1.42 1.12 2.820512821 2.83371438163097 1.53493378685622 2.261 0.9913 1659522 Maybridge4_002056 Clc1cccc(Cl)c1C(=O)N2CCC(CC2)NC(=O)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N11 compound treatment 2.0455 2.17 1.11 1.1045 1.15 1.02 1.580882353 1.59408391363097 1.25380092970182 1.9518 0.9963 1381385 Maybridge4_002057 CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N12 compound treatment 2.1 2.22 1.12 1.4656 1.52 1.15 1.582191781 1.59539334163097 1.25422430856061 2.0326 0.9988 1409714 Maybridge4_002058 COc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N13 compound treatment 1.0697 1.19 0.88 1.1135 1.16 1.02 0.726244344 0.73944590463097 0.742174494921412 1.5278 0.9917 1704266 Maybridge4_002059 CC(C)(C)C(=O)Nc1ccccc1Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N14 compound treatment -3.0847 -2.96 -2.26 -3.7062 -3.66 -3.39 -2.709897611 -2.69669605036903 -2.7066469860808 -4.8213 -0.9864 3178133 Maybridge4_002060 NNC(=O)c1cc(S)ncn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N15 compound treatment 0.4086 0.533 0.41 0.3853 0.436 0.4 0.376518219 0.38971977963097 0.391157864012849 0.6937 0.9999 3063524 Maybridge4_002061 CC(=O)NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N16 compound treatment 0.0203 0.145 0.11 0.4964 0.547 0.51 0.033707865 0.0469094256309696 0.047082523625705 0.3833 0.7367 3178134 Maybridge4_002062 C/C(=N\c1ccccc1C(F)(F)F)/c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N17 compound treatment 1.0101 1.13 0.86 0.8199 0.87 0.81 0.966442953 0.97964451363097 0.983259448126161 1.5304 0.9965 1020871 Maybridge4_002063 O=C1NC(C(=O)N1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N18 compound treatment 0.8318 0.956 0.73 0.4305 0.481 0.45 1.311418685 1.32462024563097 1.15746590048728 1.3467 0.9359 1667495 Maybridge4_002064 Clc1ccc2[nH]c(=O)c3nc(oc3c2c1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N19 compound treatment -0.4597 -0.335 -0.26 -0.1477 -0.0974 -0.09 -0.043103448 -0.0299018873690304 -0.0300122267448117 -0.217 -0.7956 1670169 Maybridge4_002065 CC(C)c1ccc(cc1)S(=O)(=O)CC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N20 compound treatment 0.4103 0.535 0.41 0.5767 0.627 0.58 0.735294118 0.74849567863097 0.751257663014627 1.0046 0.9721 1596128 Maybridge4_002066 CCOC(=O)C1CCN(C1=O)S(=O)(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N21 compound treatment 1.0863 1.21 0.89 0.7696 0.82 0.76 0.433604336 0.44680589663097 0.448454631479083 1.2096 0.9669 1008385 Maybridge4_002067 O=C(c1ccccc1)c2ccccc2C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N22 compound treatment 5.4018 5.53 1.39 4.2462 4.3 1.59 4.690909091 4.70411065163097 1.74556426510502 2.7302 0.9959 1546853 Maybridge4_002068 Cn1c(=O)n(C)c2ncn(CC(O)CN(CC=C)CC=C)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N23 mock treatment -0.0511 0.0735 0.06 -0.0679 -0.0175 -0.02 -0.056737589 -0.0435360283690304 -0.0436966783686425 -0.0022 -0.0303 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 N24 mock treatment 0.3099 0.435 0.33 0.51 0.56 0.52 0.46350365 0.47670521063097 0.478464275359011 0.7673 0.9839 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O01 compound treatment -0.1782 -0.0535 -0.04 0.0388 0.0891 0.08 0.131578947 0.14478050763097 0.145314754537867 0.1079 0.6275 3063527 Maybridge4_002069 O=C(Nc1sccc1c2nc3ccccc3s2)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O02 compound treatment 1.873 2.0 1.08 1.1933 1.24 1.05 1.738562092 1.75176365263097 1.30213852668947 1.9831 0.9953 3178135 Maybridge4_002070 CCOC(=O)CSc1nnc(Cn2nnc3ccccc23)n1c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O03 compound treatment 4.01 4.13 1.32 2.4158 2.47 1.37 1.984293194 1.99749475463097 1.36820944522364 2.3414 0.9998 3063528 Maybridge4_002071 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCC2CN(Cc3ccccc3)CCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O04 compound treatment 1.2147 1.34 0.93 0.1553 0.206 0.19 1.185185185 1.19838674563097 1.10493481748066 1.283 0.8819 3178136 Maybridge4_002072 Cn1nc2c3ccccc3n(CC=C)c2nc1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O05 compound treatment -3.6053 -3.48 -2.66 -3.692 -3.64 -3.37 -3.609090909 -3.59588934836903 -3.60915834979296 -5.5641 -0.9921 3178137 Maybridge4_002073 Clc1ccc(cc1)n2ncc(n2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O06 compound treatment 0.9167 1.04 0.79 1.4059 1.46 1.13 0.716535433 0.72973699363097 0.732429757581555 1.534 0.9811 3178138 Maybridge4_002074 Brc1ccc(cc1)C2=Nn3c(Cn4nnc5ccccc45)nnc3SC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O07 compound treatment 0.4381 0.563 0.43 -3.1025 -3.05 -2.83 0.782051282 0.79525284263097 0.798187363156758 -0.9229 -0.311 1760428 Maybridge4_002075 O=C(Nc1ccc2OCCOc2c1)c3ccc4nccnc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O08 compound treatment -0.0143 0.11 0.08 0.5057 0.556 0.51 0.046357616 0.0595591766309696 0.0597789528039719 0.3804 0.7244 3178139 Maybridge4_002076 CNC(=O)NC(=O)CSc1nnc(o1)c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O09 compound treatment 5.2236 5.35 1.39 5.4318 5.48 1.67 4.772727273 4.78592883363097 1.75201975932157 2.7764 0.9952 3178140 Maybridge4_002077 CCOC(=O)COc1c(C#N)sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O10 compound treatment 0.7135 0.838 0.64 0.5195 0.57 0.53 0.243902439 0.25710399963097 0.258052725525093 0.8228 0.9476 3063548 Maybridge4_002078 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O11 compound treatment -0.2721 -0.147 -0.11 -0.807 -0.757 -0.7 -0.821705426 -0.80850386536903 -0.811487282794179 -0.938 -0.8701 1200067 Maybridge4_002079 Cc1cc(C)c2c(N)c(sc2n1)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O12 compound treatment 0.2708 0.395 0.3 0.1544 0.205 0.19 0.287671233 0.30087279363097 0.30198302844087 0.458 0.9805 2102976 Maybridge4_002080 COc1ccc(cc1)C2=Nn3c(SC2)nc4sc5CCCCc5c4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O13 compound treatment 0.2514 0.376 0.29 0.1899 0.24 0.22 -0.100671141 -0.0874695803690304 -0.0877923472492163 0.2434 0.6517 3063550 Maybridge4_002081 Cc1cc(C)c(C#N)c(Sc2ncnc3n(Cc4ccccc4)nnc23)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O14 compound treatment 0.2873 0.412 0.31 0.5152 0.565 0.52 0.22826087 0.24146243063097 0.24235343839719 0.6237 0.9493 3178141 Maybridge4_002082 O=c1n(/N=C/c2cccs2)cnc3sc(cc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O15 compound treatment 2.1116 2.24 1.12 0.875 0.925 0.86 3.232394366 3.24559592663097 1.59520474074677 2.0619 0.9686 3178142 Maybridge4_002083 CCOC(=O)c1nnn2c1n(Cc3ccc(Cl)cc3)c(=O)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O16 compound treatment 1.8322 1.96 1.07 1.1937 1.24 1.05 1.971830986 1.98503254663097 1.36509601735747 2.0152 0.9926 3063551 Maybridge4_002084 COc1cc(/C=N/n2c(C)nc3n(cnc3c2=O)c4ccccc4)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O17 compound treatment 0.0829 0.208 0.16 0.7778 0.828 0.77 0.73125 0.74445156063097 0.747198622028322 0.9656 0.8921 3178143 Maybridge4_002085 O=c1nc2n(nc(c3ccccc3)n2c(c1C#N)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O18 compound treatment -0.4508 -0.326 -0.25 -0.0679 -0.0176 -0.02 -0.507936508 -0.49473494736903 -0.496560542676651 -0.4398 -0.7915 3063552 Maybridge4_002086 C1Cc2ccccc2N1c3ncnc4sc(cc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O19 compound treatment 2.0 2.12 1.1 1.0896 1.14 1.01 1.581081081 1.59428264163097 1.25386520971691 1.9439 0.9961 3178144 Maybridge4_002087 COc1ccc(cc1)n2ncc(NC(=O)Nc3ccc4OCCCOc4c3)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O20 compound treatment -0.0095 0.115 0.09 0.1488 0.199 0.18 0.407407407 0.42060896763097 0.42216103457456 0.4009 0.8549 3063553 Maybridge4_002088 Nc1ncnc2nc(ncc12)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O21 compound treatment 0.9162 1.04 0.79 1.043 1.09 0.99 1.115264798 1.12846635863097 1.07337543376235 1.651 0.9925 3178145 Maybridge4_002089 CC(=O)N1N=C2C(CCc3ccccc23)C1c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O22 compound treatment 5.4 5.52 1.39 9.305 9.36 1.82 7.769230769 7.78243232963097 1.91507827344587 2.9624 0.9913 3063554 Maybridge4_002090 Cc1cc(=O)n2ncnc2n1CC(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O23 mock treatment 0.4118 0.536 0.41 0.2598 0.31 0.29 0.417910448 0.43111200863097 0.432702832291601 0.652 0.9859 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 O24 mock treatment 0.4833 0.608 0.46 0.2819 0.332 0.31 0.46090535 0.47410691063097 0.475856387509369 0.7202 0.9834 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P01 compound treatment -0.2358 -0.111 -0.08 -0.2735 -0.223 -0.21 -0.108974359 -0.0957727983690304 -0.0961262045155539 -0.2238 -0.9202 1504248 Maybridge4_002091 C1Cc2ccccc2N1c3ncnc4n(ncc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P02 compound treatment -2.4759 -2.35 -1.79 -2.7285 -2.68 -2.48 -1.962686567 -1.94948500636903 -1.95667869805956 -3.5974 -0.9902 1485949 Maybridge4_002092 CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3ccc(cc3)C(C)(C)C)c4ccccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P03 compound treatment 1.1812 1.31 0.92 1.9692 2.02 1.28 1.147540984 1.16074254463097 1.08817791203545 1.8981 0.9909 3063615 Maybridge4_002093 O=C/1NNC(=N\C1=C/c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P04 compound treatment -0.0141 0.111 0.08 0.3142 0.364 0.34 0.419618529 0.43282008963097 0.434417216191113 0.4944 0.8883 3178146 Maybridge4_002094 Cn1cnnc1Sc2cc(C#N)c(C#N)cc2Sc3nncn3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P05 compound treatment 5.1632 5.29 1.38 1.4663 1.52 1.15 2.788617886 2.80181944663097 1.52978597231662 2.3452 0.9934 3063618 Maybridge4_002095 CCNc1nc(SCc2ccc(Cl)cc2)nc3sc4CN(C)CCc4c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P06 compound treatment 1.1587 1.28 0.91 0.7486 0.799 0.74 0.672955975 0.68615753563097 0.688689489324554 1.3502 0.9927 3178147 Maybridge4_002096 Cn1cnc(c1C#N)n2oo2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P07 compound treatment 0.9306 1.06 0.81 1.2627 1.31 1.08 1.295275591 1.30847715163097 1.15104297400521 1.7532 0.9893 1405262 Maybridge4_002097 O=C(NCc1ccccc1)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P08 compound treatment 1.2246 1.35 0.93 0.7019 0.752 0.7 0.925287356 0.93848891663097 0.941951985030659 1.4828 0.9914 1585718 Maybridge4_002098 CCOC(=O)C(C)Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P09 compound treatment -0.6434 -0.519 -0.4 -1.0205 -0.97 -0.9 -1.130208333 -1.11700677236903 -1.12112858008256 -1.3945 -0.9358 3178148 Maybridge4_002099 COC(=O)/C(=C/C(=O)c1c(F)c(F)c(OC)c(F)c1F)/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P10 compound treatment 3.3455 3.47 1.26 2.38 2.43 1.36 1.472972973 1.48617453363097 1.21751622786692 2.2208 0.9989 1497616 Maybridge4_002100 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)C3CCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P11 compound treatment 0.1598 0.284 0.22 0.1071 0.157 0.15 0.214285714 0.22748727463097 0.228326713411913 0.3413 0.9832 3178149 Maybridge4_002101 O=c1ccc2CCCCc2n1CCC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P12 compound treatment 0.8533 0.978 0.75 1.2 1.25 1.06 0.631578947 0.64478050763097 0.64715977813821 1.4146 0.9779 1054556 Maybridge4_002102 Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P13 compound treatment 1.1144 1.24 0.9 0.4175 0.468 0.43 0.453900709 0.46710226963097 0.468825899053456 1.0383 0.9435 1043550 Maybridge4_002103 OC1CCN(Cc2ccccc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P14 compound treatment 0.0208 0.145 0.11 0.406 0.456 0.42 0.282894737 0.29609629763097 0.297188906945176 0.4796 0.9077 1240290 Maybridge4_002104 CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P15 compound treatment 2.3554 2.48 1.16 2.3054 2.36 1.35 0.72027972 0.73348128063097 0.736187861177318 1.872 0.973 3063648 Maybridge4_002105 CC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P16 compound treatment -0.3597 -0.235 -0.18 0.1179 0.168 0.16 0.52688172 0.54008328063097 0.542076213428799 0.2993 0.5058 3178234 Maybridge4_002106 CC(C)[C@H]1COC(=N1)c2cccc(n2)C3=N[C@H](CO3)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P17 compound treatment -0.4912 -0.367 -0.28 -0.7391 -0.689 -0.64 -0.885135135 -0.87193357436903 -0.875151050414315 -1.035 -0.9254 3063650 Maybridge4_002107 CC(O)/C=C/c1cccc[n+]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P18 compound treatment 1.82 1.94 1.07 1.6303 1.68 1.2 1.502793296 1.51599485663097 1.22782721271137 2.0174 0.9983 3178235 Maybridge4_002108 CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(=NC1c3ccccc3)SC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P19 compound treatment 0.9256 1.05 0.8 0.4033 0.454 0.42 0.744680851 0.75788241163097 0.760679033502458 1.1444 0.9681 3063651 Maybridge4_002109 CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P20 compound treatment 0.1436 0.268 0.2 0.7579 0.808 0.75 0.788113695 0.80131525563097 0.804272146746878 1.0146 0.9079 1466385 Maybridge4_002110 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OC)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P21 compound treatment -0.4604 -0.336 -0.26 -0.9703 -0.92 -0.85 -1.026717557 -1.01351599636903 -1.01725591823428 -1.2271 -0.908 1646281 Maybridge4_002111 COc1cccc(c1)c2ncc(o2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P22 compound treatment 1.0641 1.19 0.88 1.2603 1.31 1.08 1.371794872 1.38499643263097 1.18077968794305 1.813 0.993 1592521 Maybridge4_002112 O=C(Nc1ccccc1)N(Cc2ccccc2)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P23 mock treatment -0.2941 -0.169 -0.13 0.1591 0.209 0.19 0.133858268 0.14705982863097 0.147602486339943 0.1225 0.444 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2054 P24 mock treatment 0.0571 0.182 0.14 0.6074 0.658 0.61 0.205673759 0.21887531963097 0.219682979891473 0.5586 0.8436 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A01 compound treatment -1.2711 -1.15 -0.87 -1.2541 -1.2 -1.11 -2.06626506 -2.05306349936903 -2.06063940058771 -2.3383 -0.935 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A02 compound treatment 0.4 0.525 0.4 1.5101 1.56 1.16 0.741496599 0.75469815963097 0.757483031462279 1.3398 0.9276 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A03 compound treatment -0.3351 -0.21 -0.16 -0.1918 -0.141 -0.13 -0.6171875 -0.60398593936903 -0.606214675993853 -0.5183 -0.8091 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A04 compound treatment -0.8306 -0.706 -0.54 0.2158 0.266 0.25 -0.359756098 -0.34655453736903 -0.347833339969534 -0.3696 -0.538 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A05 compound treatment -0.7833 -0.659 -0.5 -0.807 -0.757 -0.7 -0.751937984 -0.73873642336903 -0.741462395640128 -1.1228 -0.9873 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A06 compound treatment 10.6021 10.7 1.54 7.2434 7.29 1.76 15.2195122 15.232713760631 2.08735016098081 3.1068 0.9922 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A07 compound treatment 0.422 0.547 0.42 0.5 0.55 0.51 0.24822695 0.26142851063097 0.262393194174803 0.6865 0.9685 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A08 compound treatment 2.4527 2.58 1.17 0.4171 0.467 0.43 4.801886792 4.81508835263097 1.75428256302366 1.9374 0.9003 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A09 compound treatment 2.9086 3.03 1.22 0.4338 0.484 0.45 2.0 2.01320156063097 1.37210035043497 1.7568 0.9287 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A10 compound treatment -0.2791 -0.154 -0.12 -0.985 -0.935 -0.87 -0.241573034 -0.22837147336903 -0.229214174885052 -0.7 -0.7752 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A11 compound treatment 1.2246 1.35 0.93 1.1316 1.18 1.03 1.236641221 1.24984278163097 1.12700246268688 1.7819 0.997 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A12 compound treatment 1.0549 1.18 0.88 -1.1743 -1.12 -1.04 -0.038201487 -0.0249999263690304 -0.0250921772773458 -0.109 -0.0801 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A13 compound treatment -0.0574 0.0672 0.05 -0.9742 -0.924 -0.86 -1.08988764 -1.07668607936903 -1.08065910182222 -1.0882 -0.789 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A14 compound treatment 0.2857 0.41 0.31 0.4092 0.46 0.43 0.427299703 0.44050126363097 0.44212673408573 0.6817 0.9896 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A15 compound treatment 1.3558 1.48 0.97 0.4312 0.482 0.45 1.075342466 1.08854402663097 1.0544821267829 1.4239 0.9506 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A16 compound treatment -6.9293 -6.8 -5.19 -3.5502 -3.5 -3.24 -4.912162162 -4.89896060136903 -4.91703799722238 -7.7079 -0.9817 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A17 compound treatment -1.5189 -1.39 -1.06 -1.0747 -1.02 -0.95 -1.492307692 -1.47910613136903 -1.48456410280861 -2.019 -0.981 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A18 compound treatment -1.0 -0.875 -0.67 -0.392 -0.342 -0.32 -0.18 -0.16679843936903 -0.167413933483303 -0.665 -0.8775 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A19 compound treatment -0.8371 -0.712 -0.54 -0.0408 0.0095 0.01 0.031446541 0.0446481016309696 0.0448128552334089 -0.2829 -0.5186 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A20 compound treatment 1.3836 1.51 0.97 0.5357 0.586 0.54 1.13372093 1.14692249063097 1.08189009278144 1.4997 0.9657 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A21 compound treatment 1.7255 1.85 1.05 0.331 0.381 0.35 0.666666667 0.67986822763097 0.682376973481175 1.2043 0.9254 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A22 compound treatment -2.7687 -2.64 -2.02 -2.1634 -2.11 -1.96 -1.179190751 -1.16598919036903 -1.17029174551698 -2.9703 -0.9756 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A23 mock treatment 0.6637 0.788 0.6 0.5983 0.649 0.6 0.208 0.22120156063097 0.222017804830563 0.8223 0.9359 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 A24 mock treatment 0.2333 0.358 0.27 0.05 0.1 0.09 0.2 0.21320156063097 0.213988284452958 0.3349 0.9323 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B01 compound treatment -3.3451 -3.22 -2.46 -3.191 -3.14 -2.91 -3.631205674 -3.61800411336903 -3.63135471931964 -5.1945 -0.9873 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B02 compound treatment -2.9735 -2.85 -2.17 -3.555 -3.5 -3.25 -3.0 -2.98679843936903 -2.99781986658924 -4.8595 -0.9869 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B03 compound treatment 0.4536 0.578 0.44 0.0577 0.108 0.1 0.3984375 0.41163906063097 0.413158028194344 0.551 0.8994 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B04 compound treatment -0.3978 -0.273 -0.21 -0.3484 -0.298 -0.28 -0.478873239 -0.46567167836903 -0.467390028842235 -0.5496 -0.9451 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B05 compound treatment -1.8703 -1.75 -1.33 -2.519 -2.47 -2.29 -1.911764706 -1.89856314536903 -1.90556893298893 -3.189 -0.9781 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B06 compound treatment -1.1534 -1.03 -0.79 -1.9281 -1.88 -1.74 -1.399361022 -1.38615946136903 -1.39127445520916 -2.2604 -0.9573 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B07 compound treatment 4.5673 4.69 1.35 1.3951 1.45 1.13 1.398601399 1.41180295963097 1.19078736023205 2.1181 0.997 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B08 compound treatment 0.5124 0.637 0.49 0.1377 0.188 0.17 -0.359116022 -0.34591446136903 -0.347190902058882 0.1808 0.2905 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B09 compound treatment -0.5521 -0.427 -0.33 -0.6331 -0.583 -0.54 -0.53699284 -0.52379127936903 -0.52572409391321 -0.8034 -0.9786 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B10 compound treatment 2.5684 2.69 1.18 2.8872 2.94 1.44 2.791855204 2.80505676463097 1.53031196752575 2.4004 0.9944 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B11 compound treatment -2.4161 -2.29 -1.75 -4.3744 -4.32 -4.0 -4.837606838 -4.82440527736903 -4.84220756055776 -6.1169 -0.9379 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B12 compound treatment -0.7009 -0.576 -0.44 -1.196 -1.15 -1.06 -2.278772379 -2.26557081836903 -2.27393088162531 -2.1792 -0.8554 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B13 compound treatment -0.6148 -0.49 -0.37 -0.3384 -0.288 -0.27 -0.366925065 -0.35372350436903 -0.355028760796144 -0.5749 -0.9902 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B14 compound treatment 1.7103 1.83 1.05 0.6918 0.742 0.69 0.913907285 0.92710884563097 0.930529921031522 1.5387 0.986 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B15 compound treatment 1.0216 1.15 0.87 1.8796 1.93 1.26 1.968911917 1.98211347763097 1.36436335323484 2.016 0.9834 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B16 compound treatment -4.7887 -4.66 -3.56 -3.0502 -3.0 -2.78 -3.931558935 -3.91835737436903 -3.93281629802961 -5.9292 -0.9903 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B17 compound treatment -2.1581 -2.03 -1.55 -4.4639 -4.41 -4.09 -2.575757576 -2.56255601536903 -2.57201196802014 -4.7404 -0.9346 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B18 compound treatment 2.2732 2.4 1.14 1.9905 2.04 1.29 2.441588785 2.45479034563097 1.46834751698605 2.2512 0.9948 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B19 compound treatment -0.828 -0.703 -0.54 0.0859 0.136 0.13 0.38247012 0.39567168063097 0.397131727808473 -0.0077 -0.0114 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B20 compound treatment 0.3254 0.45 0.34 1.2348 1.29 1.07 0.823529412 0.83673097263097 0.839818549414254 1.3008 0.9273 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B21 compound treatment -0.9072 -0.783 -0.6 -1.6903 -1.64 -1.52 -1.676282051 -1.66308049036903 -1.66921733587703 -2.1853 -0.9361 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B22 compound treatment 5.2114 5.34 1.39 4.0905 4.14 1.58 4.898395722 4.91159728263097 1.76163437414879 2.7267 0.9953 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B23 mock treatment 0.1598 0.284 0.22 0.2632 0.313 0.29 0.356687898 0.36988945863097 0.371254368192354 0.5072 0.9776 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 B24 mock treatment 0.6475 0.772 0.59 0.6632 0.714 0.66 0.594298246 0.60749980663097 0.609741509591846 1.0737 0.9988 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C01 compound treatment 0.1349 0.26 0.2 -0.1292 -0.0789 -0.07 0.0375 0.0507015606309696 0.0508886517828463 0.1015 0.4676 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C02 compound treatment 0.9556 1.08 0.82 0.7206 0.771 0.71 0.836538462 0.84974002263097 0.85287560342279 1.3804 0.9972 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C03 compound treatment 1.6282 1.75 1.03 2.4402 2.49 1.37 1.76433121 1.77753277063097 1.30956306607655 2.1447 0.9928 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C04 compound treatment 0.061 0.186 0.14 -0.6986 -0.648 -0.6 -0.122222222 -0.10902066136903 -0.109422952755332 -0.328 -0.5235 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C05 compound treatment -0.516 -0.391 -0.3 -1.1622 -1.11 -1.03 -1.728395062 -1.71519350136903 -1.72152264634739 -1.7607 -0.8682 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C06 compound treatment 0.4695 0.594 0.45 0.3989 0.449 0.42 0.767281106 0.78048266663097 0.783362684510155 0.9542 0.9579 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C07 compound treatment -0.0593 0.0654 0.05 -0.5667 -0.516 -0.48 -0.960352423 -0.94715086236903 -0.950645893757343 -0.7961 -0.7473 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C08 compound treatment 0.6391 0.764 0.58 0.4192 0.47 0.43 0.280334728 0.29353628863097 0.294619451391132 0.7576 0.9657 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C09 compound treatment -1.5561 -1.43 -1.09 -2.3598 -2.31 -2.14 -1.35046729 -1.33726572936903 -1.34220030303026 -2.6403 -0.9598 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C10 compound treatment -0.3935 -0.269 -0.21 -0.0321 0.0183 0.02 -0.307210031 -0.29400847036903 -0.295093375502094 -0.2791 -0.7756 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C11 compound treatment 1.1565 1.28 0.91 0.2049 0.255 0.24 0.852459016 0.86566057663097 0.868854905018511 1.1632 0.9089 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C12 compound treatment 1.4971 1.62 1.0 0.5985 0.649 0.6 1.493506494 1.50670805463097 1.22464013744274 1.6317 0.9645 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C13 compound treatment -0.5147 -0.39 -0.3 0.0705 0.121 0.11 -0.154929577 -0.14172801636903 -0.142250999439092 -0.1894 -0.5436 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C14 compound treatment 0.5547 0.679 0.52 0.6479 0.698 0.65 0.797468354 0.81066991463097 0.813661324880134 1.1423 0.9836 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C15 compound treatment 0.3195 0.444 0.34 0.299 0.349 0.32 0.22 0.23320156063097 0.234062085396972 0.5176 0.9882 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C16 compound treatment 2.2229 2.35 1.14 3.9574 4.01 1.56 2.812244898 2.82544645863097 1.53360667313249 2.4445 0.9906 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C17 compound treatment 1.5882 1.71 1.02 1.5075 1.56 1.16 1.587378641 1.60058020163097 1.25589756491825 1.9857 0.9965 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C18 compound treatment -0.1357 -0.011 -0.01 0.4779 0.528 0.49 -0.057142857 -0.0439412963690304 -0.0441034418266915 0.252 0.5132 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C19 compound treatment 1.2566 1.38 0.94 1.2944 1.34 1.09 0.858895706 0.87209726663097 0.875315346708427 1.6778 0.9956 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C20 compound treatment 3.8291 3.95 1.3 3.5304 3.58 1.52 2.653386454 2.66658801463097 1.50707789873214 2.5015 0.9976 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C21 compound treatment -0.5182 -0.394 -0.3 -0.3024 -0.252 -0.23 -0.026465028 -0.0132634673690304 -0.0133124101896669 -0.3158 -0.8299 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C22 compound treatment 0.8762 1.0 0.76 0.9045 0.955 0.88 1.024896266 1.03809782663097 1.02963023586244 1.5459 0.9927 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C23 mock treatment 0.1129 0.238 0.18 0.1092 0.16 0.15 0.041958042 0.0551596026309696 0.055363144168249 0.2219 0.9234 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 C24 mock treatment 0.1014 0.226 0.17 0.5276 0.578 0.54 0.166666667 0.17986822763097 0.180531949880832 0.5128 0.8684 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D01 compound treatment 0.2579 0.383 0.29 -1.4294 -1.38 -1.28 -0.824324324 -0.81112276336903 -0.814115844651413 -1.0388 -0.6735 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D02 compound treatment -1.0365 -0.912 -0.7 -0.134 -0.0837 -0.08 -0.211428571 -0.19822701036903 -0.198958477393743 -0.5613 -0.7712 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D03 compound treatment 1.5773 1.7 1.02 0.1202 0.171 0.16 0.269503546 0.28270510663097 0.283748301818313 0.8434 0.7885 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D04 compound treatment -1.8981 -1.77 -1.35 -1.6786 -1.63 -1.51 -2.111801242 -2.09859968136903 -2.10634361324863 -2.868 -0.9813 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D05 compound treatment 3.2682 3.39 1.26 2.1236 2.17 1.32 1.837719298 1.85092085863097 1.33003947849115 2.2535 0.9997 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D06 compound treatment 3.9786 4.1 1.31 2.3592 2.41 1.36 2.217391304 2.23059286463097 1.42243584146674 2.3656 0.9995 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D07 compound treatment 2.8878 3.01 1.22 0.9091 0.959 0.89 2.284768212 2.29796977263097 1.43682100140267 2.0469 0.9823 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D08 compound treatment -1.3081 -1.18 -0.9 -1.0036 -0.953 -0.88 -0.303462322 -0.29026076136903 -0.291331837278989 -1.1992 -0.9253 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D09 compound treatment 0.91 1.03 0.79 0.858 0.908 0.84 0.866666667 0.87986822763097 0.883114982921312 1.4513 0.999 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D10 compound treatment 1.0364 1.16 0.87 0.6029 0.653 0.6 1.044025157 1.05722671763097 1.03918680753952 1.452 0.978 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D11 compound treatment 2.1138 2.24 1.12 1.8632 1.91 1.26 0.555555556 0.56875711663097 0.570855857237064 1.7022 0.9573 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D12 compound treatment 2.7316 2.86 1.2 5.4797 5.53 1.67 15.688 15.701201560631 2.0939292502896 2.8697 0.9767 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D13 compound treatment -0.424 -0.299 -0.23 0.2164 0.267 0.25 -0.08 -0.0667984393690304 -0.0670449287632343 -0.028 -0.0816 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D14 compound treatment -1.9362 -1.81 -1.38 -1.497 -1.45 -1.34 -1.170068027 -1.15686646636903 -1.16113535823482 -2.2419 -0.9973 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D15 compound treatment -1.9503 -1.83 -1.39 0.2818 0.332 0.31 1.102040816 1.11524237663097 1.06719021851792 -0.0107 -0.006 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D16 compound treatment 0.8989 1.02 0.78 0.9098 0.96 0.89 0.693641618 0.70684317863097 0.709451463323601 1.3738 0.9957 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D17 compound treatment 2.1719 2.3 1.13 1.4556 1.51 1.15 1.079754601 1.09295616163097 1.05660293307018 1.9232 0.9994 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D18 compound treatment 1.7222 1.85 1.05 1.1104 1.16 1.02 0.705035971 0.71823753163097 0.720887862023992 1.6116 0.9875 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D19 compound treatment 1.1875 1.31 0.92 1.1833 1.23 1.05 1.031914894 1.04511645463097 1.03315590667862 1.7334 0.9983 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D20 compound treatment 5.0664 5.19 1.38 1.4647 1.52 1.15 4.600938967 4.61414052763097 1.7382785314116 2.4626 0.9857 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D21 compound treatment 1.8377 1.96 1.07 0.755 0.805 0.75 2.123188406 2.13638996663097 1.40139510061917 1.8586 0.9703 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D22 compound treatment 1.3667 1.49 0.97 1.7733 1.82 1.24 0.776041667 0.78924322763097 0.79215557239375 1.73 0.9837 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D23 mock treatment 0.2049 0.33 0.25 0.4689 0.519 0.48 0.127906977 0.14110853763097 0.141629234795248 0.5045 0.8997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 D24 mock treatment 0.0538 0.178 0.14 -0.3081 -0.258 -0.24 -0.282442748 -0.26924118736903 -0.270234700058791 -0.2152 -0.5583 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E01 compound treatment -1.3611 -1.24 -0.94 -2.2353 -2.18 -2.02 -1.049723757 -1.03652219636903 -1.04034701219819 -2.3135 -0.9393 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E02 compound treatment 2.28 2.4 1.14 1.7952 1.85 1.24 1.519480519 1.53268207963097 1.23350034655331 2.0896 0.9993 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E03 compound treatment -2.5335 -2.41 -1.84 -4.4663 -4.42 -4.09 -3.739837398 -3.72663583736903 -3.74038729950869 -5.5816 -0.956 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E04 compound treatment -0.1176 0.007 0.01 -0.1676 -0.117 -0.11 0.0 0.0132015606309696 0.0132502750128206 -0.052 -0.4744 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E05 compound treatment -0.1653 -0.0406 -0.03 -0.1149 -0.0646 -0.06 -0.507936508 -0.49473494736903 -0.496560542676651 -0.3391 -0.6768 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E06 compound treatment 0.1778 0.302 0.23 0.1273 0.178 0.16 -0.083333333 -0.0701317723690304 -0.0703905619193399 0.1875 0.6423 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E07 compound treatment -0.0124 0.112 0.09 -0.0239 0.0264 0.02 0.487309645 0.50051120563097 0.50235811560422 0.3536 0.6931 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E08 compound treatment 0.5106 0.635 0.48 0.7803 0.831 0.77 0.233038348 0.24623990863097 0.247148545516511 0.8666 0.9198 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E09 compound treatment -0.8718 -0.747 -0.57 0.4977 0.548 0.51 -1.181818182 -1.16861662136903 -1.17292887186139 -0.7134 -0.5098 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E10 compound treatment 0.5597 0.684 0.52 0.5158 0.566 0.52 0.65448505 0.66768661063097 0.670150405739464 0.9911 0.9928 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E11 compound treatment 0.3053 0.43 0.33 -0.0853 -0.035 -0.03 0.014084507 0.0272860676309696 0.027386754508449 0.1866 0.5639 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E12 compound treatment 0.2421 0.367 0.28 0.268 0.318 0.29 0.645454545 0.65865610563097 0.661086577749768 0.7135 0.9193 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E13 compound treatment 0.8814 1.01 0.77 -0.1119 -0.0616 -0.06 -0.383116883 -0.36991532236903 -0.371280327368829 0.1959 0.2293 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E14 compound treatment 3.0595 3.18 1.24 2.6861 2.74 1.41 1.732984293 1.74618585363097 1.30051482647869 2.2824 0.9985 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E15 compound treatment 0.4593 0.584 0.45 0.398 0.448 0.42 0.284644195 0.29784575563097 0.298944820527772 0.6696 0.9869 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E16 compound treatment 0.2186 0.343 0.26 -0.1895 -0.139 -0.13 -0.297520661 -0.28431910036903 -0.285368251269449 -0.088 -0.2155 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E17 compound treatment 0.073 0.198 0.15 0.3649 0.415 0.38 0.552447552 0.56564911263097 0.567736384555604 0.6368 0.9071 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E18 compound treatment 2.9681 3.09 1.23 1.9154 1.97 1.27 3.190647482 3.20384904263097 1.58957296787979 2.3604 0.9931 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E19 compound treatment 0.4956 0.62 0.47 0.2275 0.278 0.26 0.154545455 0.16774701563097 0.168366010036422 0.519 0.9196 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E20 compound treatment -0.746 -0.621 -0.47 -0.1758 -0.126 -0.12 -1.341614907 -1.32841334636903 -1.33331525431915 -1.1107 -0.7822 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E21 compound treatment 0.5879 0.713 0.54 0.3691 0.419 0.39 0.146853147 0.16005470763097 0.16064531705682 0.6309 0.918 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E22 compound treatment -2.4027 -2.28 -1.74 -2.6504 -2.6 -2.41 -1.863309353 -1.85010779236903 -1.85693477744923 -3.4658 -0.9895 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E23 mock treatment 0.1667 0.291 0.22 0.1481 0.198 0.18 0.120418848 0.13362040863097 0.134113474245793 0.3119 0.9805 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 E24 mock treatment -0.0435 0.0812 0.06 0.2267 0.277 0.26 -0.084033613 -0.0708320523690304 -0.0710934259855936 0.1428 0.5225 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F01 compound treatment 0.3662 0.491 0.37 0.5396 0.59 0.55 0.571428571 0.58463013163097 0.586787444411631 0.8704 0.9837 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F02 compound treatment -1.0922 -0.968 -0.74 -1.6993 -1.65 -1.53 -1.140127389 -1.12692582836903 -1.13108423786738 -1.9609 -0.9619 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F03 compound treatment 0.5075 0.632 0.48 0.5132 0.563 0.52 0.683229814 0.69643137463097 0.699001239275397 0.9833 0.9865 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F04 compound treatment -0.5887 -0.464 -0.35 -0.2046 -0.154 -0.14 -1.183006536 -1.16980497536903 -1.17412161094374 -0.9648 -0.7814 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F05 compound treatment -3.7311 -3.61 -2.75 -4.4605 -4.41 -4.08 -3.362869198 -3.34966763736903 -3.36202806905753 -5.8877 -0.9874 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F06 compound treatment 4.0202 4.14 1.32 2.9449 3.0 1.45 2.96369637 2.97689793063097 1.5571378479278 2.4978 0.9977 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F07 compound treatment 0.4133 0.538 0.41 -0.3628 -0.313 -0.29 0.248603352 0.26180491263097 0.262770985115949 0.2216 0.391 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F08 compound treatment -0.2577 -0.133 -0.1 -0.9113 -0.861 -0.8 -3.031746032 -3.01854447136903 -3.02968304294575 -2.2681 -0.7236 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F09 compound treatment 1.4551 1.58 0.99 1.5522 1.6 1.18 1.656410256 1.66961181663097 1.27760227099654 1.9882 0.9947 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F10 compound treatment 4.3576 4.48 1.34 3.5632 3.61 1.53 3.289099526 3.30230108663097 1.60269983857589 2.5792 0.9973 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F11 compound treatment 0.1329 0.258 0.2 -0.2435 -0.193 -0.18 0.666666667 0.67986822763097 0.682376973481175 0.4042 0.5519 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F12 compound treatment 0.9706 1.1 0.84 -0.1883 -0.138 -0.13 0.701388889 0.71459044963097 0.717227322119267 0.8229 0.7422 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F13 compound treatment 0.9115 1.04 0.79 1.1948 1.25 1.05 0.630872483 0.64407404363097 0.646450707252705 1.4386 0.9799 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F14 compound treatment 1.5191 1.64 1.01 1.2484 1.3 1.08 1.20625 1.21945156063097 1.11408268667319 1.8446 0.9991 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F15 compound treatment 3.1194 3.24 1.24 2.8482 2.9 1.44 1.777777778 1.79097933863097 1.3133878572977 2.3069 0.9982 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F16 compound treatment -0.2799 -0.155 -0.12 -0.2304 -0.18 -0.17 0.091503268 0.10470482863097 0.105091194390758 -0.104 -0.4521 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F17 compound treatment -0.1976 -0.0729 -0.06 -0.4385 -0.388 -0.36 0.506097561 0.51929912163097 0.521215359901063 0.0612 0.0964 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F18 compound treatment 0.8182 0.943 0.72 1.3429 1.39 1.11 0.673076923 0.68627848363097 0.688810883628383 1.4532 0.975 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F19 compound treatment 0.6396 0.764 0.58 0.0667 0.117 0.11 0.54822335 0.56142491063097 0.563496595050839 0.7246 0.8856 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F20 compound treatment 2.8462 2.97 1.22 2.9023 2.95 1.45 2.811414392 2.82461595263097 1.53347308404224 2.4222 0.9954 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F21 compound treatment 2.1022 2.23 1.12 0.7246 0.775 0.72 1.114649682 1.12785124263097 1.07308930324782 1.6791 0.9834 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F22 compound treatment 2.1742 2.3 1.13 1.6257 1.68 1.2 1.767045455 1.78024701563097 1.31033781820312 2.0991 0.9981 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F23 mock treatment 0.1458 0.27 0.21 0.1897 0.24 0.22 0.100917431 0.11411899163097 0.114540096096583 0.3136 0.9673 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 F24 mock treatment 0.3727 0.497 0.38 0.0904 0.141 0.13 0.202614379 0.21581593963097 0.216612310634868 0.4194 0.9198 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G01 compound treatment -0.2044 -0.0798 -0.06 -1.1133 -1.06 -0.98 0.251572327 0.26477388763097 0.265750915773837 -0.45 -0.4406 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G02 compound treatment 1.3813 1.51 0.97 0.6058 0.656 0.61 0.966165414 0.97936697463097 0.982980884994151 1.4797 0.9798 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G03 compound treatment -0.5127 -0.388 -0.3 -1.2088 -1.16 -1.07 -0.857142857 -0.84394129636903 -0.847055479587241 -1.2793 -0.9148 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G04 compound treatment -2.386 -2.26 -1.73 -3.264 -3.21 -2.98 -2.284883721 -2.27168216036903 -2.28006477476575 -4.0308 -0.9767 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G05 compound treatment 0.5441 0.669 0.51 0.6743 0.725 0.67 0.6 0.61320156063097 0.615464303333232 1.0374 0.9939 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G06 compound treatment -0.3083 -0.184 -0.14 -0.1211 -0.0708 -0.07 -1.027027027 -1.01382546636903 -1.01756653019319 -0.7063 -0.6862 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G07 compound treatment -2.0773 -1.95 -1.49 -1.7175 -1.67 -1.54 -1.784313725 -1.77111216436903 -1.77764765185326 -2.7779 -0.997 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G08 compound treatment 1.3113 1.44 0.95 -0.1327 -0.0824 -0.08 0.735576923 0.74877848363097 0.751541511578426 0.9407 0.773 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G09 compound treatment 1.2679 1.39 0.94 1.4684 1.52 1.15 1.018404908 1.03160646863097 1.02634932652445 1.8004 0.9966 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G10 compound treatment 0.418 0.543 0.41 0.161 0.211 0.2 0.458452722 0.47165428263097 0.473394709196284 0.6253 0.9494 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G11 compound treatment -0.4634 -0.339 -0.26 0.0791 0.129 0.12 -0.089552239 -0.0763506783690304 -0.0766324159760165 -0.1243 -0.4212 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G12 compound treatment 4.623 4.75 1.35 4.4 4.45 1.6 2.26984127 2.28304283063097 1.43367976264314 2.5344 0.9975 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G13 compound treatment 0.0889 0.214 0.16 0.3529 0.403 0.37 -0.075862069 -0.0626605083690304 -0.0628917286025311 0.2734 0.6631 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G14 compound treatment -0.0108 0.114 0.09 0.0452 0.0955 0.09 0.151807229 0.16500878963097 0.165617679853236 0.1968 0.9515 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G15 compound treatment 0.8137 0.938 0.72 1.3596 1.41 1.11 1.023668639 1.03687019963097 1.02901124677731 1.6509 0.9842 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G16 compound treatment -0.3083 -0.184 -0.14 0.202 0.252 0.23 0.406976744 0.42017830463097 0.421728782407762 0.2974 0.5924 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G17 compound treatment 4.5616 4.69 1.35 3.8974 3.95 1.56 1.817142857 1.83034441763097 1.32439542700036 2.4446 0.9973 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G18 compound treatment 1.562 1.69 1.02 2.5984 2.65 1.4 1.356435644 1.36963720463097 1.17495220606526 2.0737 0.9914 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G19 compound treatment -0.0952 0.0294 0.02 -0.0567 -0.00642 -0.01 -0.217687075 -0.20448551436903 -0.205240075568909 -0.109 -0.5276 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G20 compound treatment 0.1211 0.246 0.19 0.5407 0.591 0.55 0.531746032 0.54494759263097 0.546958474969678 0.74 0.9295 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G21 compound treatment -5.2276 -5.1 -3.89 -10.3464 -10.3 -9.53 -6.197183099 -6.18398153836903 -6.20680072213378 -11.3361 -0.9428 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G22 compound treatment 1.7126 1.84 1.05 1.7517 1.8 1.23 0.87037037 0.88357193063097 0.886832352760199 1.8272 0.9913 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G23 mock treatment 0.1988 0.323 0.25 0.3286 0.379 0.35 0.507575758 0.52077731863097 0.522699011517765 0.6469 0.9566 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 G24 mock treatment 0.3007 0.425 0.32 -0.4793 -0.429 -0.4 0.118110236 0.13131179663097 0.131796343358545 0.0341 0.0644 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H01 compound treatment -3.878 -3.75 -2.86 0.1095 0.16 0.15 -1.967857143 -1.95465558236903 -1.96186835372906 -2.7009 -0.7773 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H02 compound treatment 1.7163 1.84 1.05 0.7665 0.817 0.76 0.894366197 0.90756775763097 0.910916725494449 1.568 0.9914 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H03 compound treatment -2.9937 -2.87 -2.19 -2.5185 -2.47 -2.29 -2.862068966 -2.84886740536903 -2.85937986056334 -4.2344 -0.9928 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H04 compound treatment 3.8516 3.98 1.31 1.8716 1.92 1.26 1.516339869 1.52954142963097 1.2324378433522 2.1925 0.9997 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H05 compound treatment -1.2146 -1.09 -0.83 -1.5 -1.45 -1.34 -0.522875817 -0.50967425636903 -0.511554978432007 -1.5506 -0.9341 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H06 compound treatment -1.804 -1.68 -1.28 -2.2678 -2.22 -2.05 -2.607734807 -2.59453324636903 -2.60410719651188 -3.4288 -0.9644 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H07 compound treatment 1.4478 1.57 0.99 1.2105 1.26 1.06 0.380116959 0.39331851963097 0.394769883533312 1.4113 0.939 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H08 compound treatment -0.6301 -0.505 -0.39 -1.4865 -1.44 -1.33 -0.300429185 -0.28722762436903 -0.288287507860293 -1.1569 -0.818 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H09 compound treatment 0.6883 0.813 0.62 -0.6331 -0.583 -0.54 0.230769231 0.24397079163097 0.244871055367677 0.188 0.2191 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H10 compound treatment -1.0167 -0.892 -0.68 -1.1268 -1.08 -1.0 -0.97979798 -0.96659641936903 -0.970163205780516 -1.5286 -0.9871 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H11 compound treatment 0.2931 0.418 0.32 1.534 1.58 1.17 0.831932773 0.84513433363097 0.848252919212988 1.3492 0.9118 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H12 compound treatment -0.5132 -0.389 -0.3 0.0897 0.14 0.13 -0.136 -0.12279843936903 -0.123251571406473 -0.1675 -0.4836 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H13 compound treatment -1.8769 -1.75 -1.34 -1.2451 -1.19 -1.11 -1.038834951 -1.02563339036903 -1.02941802599009 -2.0051 -0.9937 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H14 compound treatment -1.3767 -1.25 -0.96 -0.8426 -0.792 -0.73 -0.143396226 -0.13019466536903 -0.13067508982952 -1.0506 -0.8671 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H15 compound treatment 4.4322 4.56 1.34 3.4214 3.47 1.51 3.355555556 3.36875711663097 1.61126521771825 2.578 0.9973 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H16 compound treatment 3.4847 3.61 1.28 1.522 1.57 1.17 1.492753623 1.50595518363097 1.22438081961375 2.1173 0.9993 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H17 compound treatment 0.7294 0.854 0.65 -0.5691 -0.519 -0.48 0.782122905 0.79532446563097 0.798259250449008 0.5598 0.4924 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H18 compound treatment 0.1592 0.284 0.22 -0.1399 -0.0896 -0.08 -0.285714286 -0.27251272536903 -0.27351831018843 -0.0807 -0.2252 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H19 compound treatment -2.3618 -2.24 -1.71 -3.4391 -3.39 -3.14 -6.398963731 -6.38576217036903 -6.40932593419005 -6.4977 -0.8855 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H20 compound treatment 1.3022 1.43 0.95 1.1006 1.15 1.02 1.065637066 1.07883862663097 1.04978766266076 1.7425 0.9992 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H21 compound treatment 1.0305 1.16 0.87 0.4722 0.523 0.48 0.579710145 0.59291170563097 0.595099577810587 1.1245 0.9703 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H22 compound treatment 1.1182 1.24 0.9 0.7625 0.813 0.75 0.0 0.0132015606309696 0.0132502750128206 0.9604 0.8198 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H23 mock treatment -0.0656 0.0591 0.05 0.1731 0.223 0.21 0.030534351 0.0437359116309696 0.0438972992092529 0.1708 0.79 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 H24 mock treatment 0.1879 0.313 0.24 -0.0067 0.0436 0.04 0.026785714 0.0399872746309696 0.0401348295617847 0.1842 0.7511 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I01 compound treatment 1.6474 1.77 1.03 1.0516 1.1 1.0 1.046052632 1.05925419263097 1.04019006330523 1.7726 0.9998 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I02 compound treatment -2.232 -2.11 -1.61 0.259 0.309 0.29 -0.826388889 -0.81318732836903 -0.816188027993712 -1.2343 -0.676 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I03 compound treatment -0.0496 0.0751 0.06 0.0879 0.138 0.13 0.123667377 0.13686893763097 0.137373990471136 0.1863 0.9489 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I04 compound treatment -0.1406 -0.0159 -0.01 -0.2031 -0.153 -0.14 -0.308056872 -0.29485531136903 -0.295943341385355 -0.2596 -0.7908 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I05 compound treatment -0.835 -0.71 -0.54 -0.9815 -0.931 -0.86 -0.585714286 -0.57251272536903 -0.574625324348636 -1.1425 -0.977 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I06 compound treatment 0.2918 0.416 0.32 0.0156 0.0659 0.06 1.168269231 1.18147079163097 1.09747086530472 0.8524 0.7449 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I07 compound treatment 3.5652 3.69 1.28 3.6364 3.69 1.53 2.011173184 2.02437474463097 1.37484598071165 2.4198 0.9973 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I08 compound treatment 0.5878 0.712 0.54 0.0637 0.114 0.11 0.474708171 0.48790973163097 0.489710141570362 0.6576 0.8895 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I09 compound treatment 1.5164 1.64 1.01 0.4253 0.476 0.44 1.082191781 1.09539334163097 1.05777088258761 1.4454 0.9482 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I10 compound treatment 0.8333 0.958 0.73 0.6522 0.702 0.65 0.870689655 0.88389121563097 0.88715281593692 1.3098 0.9917 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I11 compound treatment -0.8563 -0.732 -0.56 -0.6943 -0.644 -0.6 -2.510344828 -2.49714326736903 -2.5063578438925 -2.1137 -0.8018 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I12 compound treatment 0.2474 0.372 0.28 0.3936 0.444 0.41 -0.126126126 -0.11292456536903 -0.113341262345359 0.3358 0.6555 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I13 compound treatment -2.2605 -2.14 -1.63 -2.7874 -2.74 -2.53 -2.194630872 -2.18142931136903 -2.18947888849294 -3.6683 -0.9849 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I14 compound treatment 0.6867 0.811 0.62 2.1915 2.24 1.33 1.416058394 1.42925995463097 1.19719575350704 1.816 0.9594 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I15 compound treatment 0.3002 0.425 0.32 0.4515 0.502 0.46 0.690909091 0.70411065163097 0.706708853169994 0.8635 0.9533 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I16 compound treatment -1.5976 -1.47 -1.12 -0.2163 -0.166 -0.15 -0.37012987 -0.35692830936903 -0.358245391677863 -0.9445 -0.7939 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I17 compound treatment -1.8925 -1.77 -1.35 -2.8947 -2.84 -2.63 -2.308139535 -2.29493797436903 -2.3034064038171 -3.6294 -0.9678 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I18 compound treatment 0.2201 0.345 0.26 0.392 0.442 0.41 0.659685864 0.67288742463097 0.675370410988606 0.7783 0.9349 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I19 compound treatment 0.0211 0.146 0.11 0.4529 0.503 0.47 -0.094240838 -0.0810392773690304 -0.0813383161276316 0.2863 0.5891 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I20 compound treatment 0.1099 0.235 0.18 0.4464 0.497 0.46 0.844155844 0.85735740463097 0.860521093921916 0.8657 0.8727 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I21 compound treatment 0.6311 0.756 0.58 0.7929 0.843 0.78 1.108974359 1.12217591963097 1.07044211003006 1.4018 0.9701 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I22 compound treatment 2.6429 2.77 1.19 2.9487 3.0 1.45 0.748344371 0.76154593163097 0.764356072064178 1.9683 0.9702 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I23 mock treatment 0.0962 0.221 0.17 0.2627 0.313 0.29 -0.087301587 -0.0741000263690304 -0.0743734589639042 0.2217 0.6455 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 I24 mock treatment 0.0284 0.153 0.12 0.337 0.387 0.36 0.156521739 0.16972329963097 0.170349586617664 0.3728 0.9009 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J01 compound treatment -2.3393 -2.21 -1.69 -1.7576 -1.71 -1.58 -2.516304348 -2.50310278736903 -2.51233935480259 -3.3389 -0.9775 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J02 compound treatment -0.1837 -0.059 -0.05 -0.7092 -0.659 -0.61 0.019354839 0.0325563996309696 0.0326765342822923 -0.3594 -0.5866 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J03 compound treatment 0.1774 0.302 0.23 0.2384 0.289 0.27 0.1640625 0.17726406063097 0.177918173381683 0.3901 0.987 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J04 compound treatment 0.1762 0.301 0.23 -0.7809 -0.731 -0.68 -0.944162437 -0.93096087636903 -0.934396165944824 -0.7975 -0.678 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J05 compound treatment 1.8227 1.95 1.07 1.5754 1.63 1.18 2.183673469 2.19687502963097 1.41503288481641 2.1168 0.9931 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J06 compound treatment 1.7735 1.9 1.06 1.0 1.05 0.97 1.330049261 1.34325082163097 1.16477748464513 1.8459 0.9973 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J07 compound treatment 1.7143 1.84 1.05 1.0978 1.15 1.02 0.955974843 0.96917640363097 0.972752710306159 1.7531 0.9995 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J08 compound treatment 1.5235 1.65 1.01 2.3186 2.37 1.35 2.298932384 2.31213394463097 1.43977823192845 2.1939 0.9893 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J09 compound treatment 1.3508 1.48 0.96 1.5511 1.6 1.17 1.2 1.21320156063097 1.11138522666318 1.8769 0.9967 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J10 compound treatment 1.1553 1.28 0.91 0.2329 0.283 0.26 0.641255605 0.65445716563097 0.656872143462975 1.0555 0.9164 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J11 compound treatment 0.1498 0.274 0.21 -0.3511 -0.301 -0.28 -0.193548387 -0.18034682636903 -0.181012314670826 -0.1444 -0.3677 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J12 compound treatment 2.3119 2.44 1.15 1.9066 1.96 1.27 2.018292683 2.03149424363097 1.37658595902246 2.1904 0.9973 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J13 compound treatment -1.1673 -1.04 -0.8 -1.6845 -1.63 -1.51 -1.539772727 -1.52657116636903 -1.53220428602814 -2.2177 -0.966 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J14 compound treatment -2.7876 -2.66 -2.03 -4.4295 -4.38 -4.06 -2.076923077 -2.06372151636903 -2.0713367461735 -4.7103 -0.9446 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J15 compound treatment 1.6703 1.79 1.04 1.7582 1.81 1.23 0.834586466 0.84778802663097 0.850916404465415 1.8024 0.989 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J16 compound treatment -0.1661 -0.0414 -0.03 -0.0845 -0.0342 -0.03 -0.175257732 -0.16205617136903 -0.162654166290545 -0.1304 -0.7733 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J17 compound treatment 0.3676 0.492 0.38 0.6783 0.729 0.67 1.198067633 1.21126919363097 1.11054838656935 1.2476 0.9223 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J18 compound treatment 3.0496 3.17 1.24 2.5517 2.6 1.39 3.579268293 3.59246985363097 1.63848953480455 2.4647 0.9933 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J19 compound treatment 0.4252 0.55 0.42 0.5641 0.614 0.57 0.535483871 0.54868543163097 0.550710106772017 0.8887 0.9917 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J20 compound treatment 0.5745 0.699 0.53 1.2321 1.28 1.07 1.591900312 1.60510187263097 1.25735128182929 1.6511 0.952 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J21 compound treatment 0.6136 0.738 0.56 1.1283 1.18 1.03 1.169398907 1.18260046763097 1.09797264467744 1.5528 0.9667 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J22 compound treatment 0.5445 0.669 0.51 -0.137 -0.0867 -0.08 0.335766423 0.34896798363097 0.350255691962096 0.4507 0.7218 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J23 mock treatment 0.368 0.493 0.38 0.3607 0.411 0.38 0.293233083 0.30643464363097 0.307565401929893 0.6143 0.9956 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 J24 mock treatment -0.1646 -0.0399 -0.03 -0.3896 -0.339 -0.31 -0.372413793 -0.35921223236903 -0.360537742461536 -0.4071 -0.8496 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K01 compound treatment 0.2946 0.419 0.32 0.1713 0.222 0.21 0.15862069 0.17182225063097 0.172456282845926 0.4027 0.965 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K02 compound treatment 1.528 1.65 1.01 0.4286 0.479 0.44 1.49197861 1.50518017063097 1.22411372655177 1.5447 0.9382 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K03 compound treatment 0.2581 0.383 0.29 0.571 0.621 0.58 0.857692308 0.87089386863097 0.874107508113006 1.0054 0.9254 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K04 compound treatment -5.7603 -5.64 -4.3 -5.7243 -5.67 -5.25 -4.254901961 -4.24170040036903 -4.25735247505756 -7.9743 -0.995 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K05 compound treatment 3.761 3.89 1.3 3.3416 3.39 1.5 2.653846154 2.66704771463097 1.50715761303821 2.4866 0.9977 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K06 compound treatment -0.7152 -0.591 -0.45 -0.2882 -0.238 -0.22 -2.0969163 -2.08371473936903 -2.09140374511007 -1.5948 -0.7415 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K07 compound treatment 0.8817 1.01 0.77 0.2837 0.334 0.31 -0.15 -0.13679843936903 -0.137303232067282 0.5427 0.6466 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K08 compound treatment 0.1678 0.292 0.22 -0.2097 -0.159 -0.15 -0.893536122 -0.88033456136903 -0.883583037452878 -0.4665 -0.5053 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K09 compound treatment 0.4365 0.561 0.43 -3.0974 -3.05 -2.82 -1.848341232 -1.83513967136903 -1.84191142337623 -2.4452 -0.7199 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K10 compound treatment 0.7987 0.923 0.7 0.0625 0.113 0.1 0.181818182 0.19501974263097 0.195739374686344 0.5801 0.7853 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K11 compound treatment 1.2053 1.33 0.92 1.1243 1.17 1.03 1.509803922 1.52300548263097 1.23021894975593 1.8365 0.9929 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K12 compound treatment -0.8056 -0.681 -0.52 -0.5859 -0.536 -0.5 -0.924242424 -0.91104086336903 -0.914402647156616 -1.1143 -0.9583 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K13 compound treatment 0.3128 0.437 0.33 0.2114 0.262 0.24 0.243055556 0.25625711663097 0.25720271748685 0.4811 0.9898 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K14 compound treatment 1.3762 1.5 0.97 0.8286 0.879 0.81 1.2 1.21320156063097 1.11138522666318 1.6722 0.9922 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K15 compound treatment -0.1196 0.00508 0.0 0.4422 0.493 0.46 0.394594595 0.40779615563097 0.409300942693506 0.5019 0.8189 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K16 compound treatment 0.9777 1.1 0.84 1.2757 1.33 1.08 1.142076503 1.15527806363097 1.08570059289425 1.7389 0.9935 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K17 compound treatment 0.7379 0.863 0.66 0.4165 0.467 0.43 0.665835411 0.67903697163097 0.681542650107299 1.0231 0.9824 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K18 compound treatment 3.2344 3.36 1.25 3.0189 3.07 1.46 2.769230769 2.78243232963097 1.52661924300645 2.4497 0.9967 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K19 compound treatment -1.0053 -0.881 -0.67 -0.4024 -0.352 -0.33 -0.615384615 -0.60218305436903 -0.604405138263105 -0.9252 -0.9629 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K20 compound treatment 0.7395 0.864 0.66 0.6474 0.698 0.65 1.134502924 1.14770448463097 1.08224787675952 1.3786 0.9691 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K21 compound treatment -0.1852 -0.0605 -0.05 0.8596 0.91 0.84 1.0475 1.06070156063097 1.04090514562519 1.0607 0.7916 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K22 compound treatment 0.5399 0.665 0.51 0.3797 0.43 0.4 -0.233009709 -0.21980814836903 -0.220619250811608 0.3953 0.5801 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K23 mock treatment 0.0988 0.223 0.17 0.1925 0.243 0.22 0.279352227 0.29255378763097 0.293633324916067 0.3977 0.9768 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 K24 mock treatment 0.0763 0.201 0.15 0.0394 0.0897 0.08 -0.100775194 -0.0875736333690304 -0.0878967842096977 0.0857 0.439 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L01 compound treatment 0.8732 0.998 0.76 1.437 1.49 1.14 0.760162602 0.77336416263097 0.776217912894397 1.5459 0.9813 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L02 compound treatment 3.6797 3.8 1.29 3.0283 3.08 1.46 1.731800766 1.74500232663097 1.30016953103591 2.3414 0.9983 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L03 compound treatment -0.209 -0.0843 -0.06 -0.2471 -0.197 -0.18 -0.978417266 -0.96521570536903 -0.968777396880686 -0.7016 -0.7103 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L04 compound treatment -1.4636 -1.34 -1.02 0.3605 0.411 0.38 -0.133333333 -0.12013177236903 -0.120575064279374 -0.4399 -0.401 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L05 compound treatment -2.8988 -2.77 -2.12 -1.2099 -1.16 -1.07 -0.986577181 -0.97337562036903 -0.976967422352189 -2.4062 -0.9374 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L06 compound treatment 3.875 4.0 1.31 3.1879 3.24 1.48 3.417322835 3.43052439563097 1.61902312783936 2.5456 0.9962 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L07 compound treatment -0.6178 -0.493 -0.38 -0.5409 -0.491 -0.45 -1.61328125 -1.60007968936903 -1.60598405894766 -1.4068 -0.8222 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L08 compound treatment 0.9302 1.05 0.8 0.7111 0.761 0.71 0.590163934 0.60336549463097 0.605591941785423 1.2215 0.9934 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L09 compound treatment 0.3486 0.473 0.36 0.25 0.3 0.28 0.552238806 0.56544036663097 0.567526868273011 0.6967 0.9572 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L10 compound treatment -0.4802 -0.356 -0.27 -0.175 -0.125 -0.12 0.042424242 0.0556258026309696 0.0558310644682539 -0.1911 -0.6367 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L11 compound treatment 0.7914 0.916 0.7 1.2913 1.34 1.09 1.068783069 1.08198462963097 1.05131380967358 1.6402 0.9832 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L12 compound treatment 2.8613 2.99 1.22 0.2403 0.291 0.27 0.519083969 0.53228552963097 0.53424968835955 1.1667 0.8601 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L13 compound treatment -0.2258 -0.101 -0.08 -0.0122 0.0381 0.04 -0.202898551 -0.18969699036903 -0.19039698121732 -0.1341 -0.6434 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L14 compound treatment 2.7059 2.83 1.2 1.5029 1.55 1.16 1.745819398 1.75902095863097 1.30424221165607 2.1158 0.9988 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L15 compound treatment -1.4551 -1.33 -1.02 -0.8397 -0.789 -0.73 -1.538461538 -1.52525997736903 -1.53088825867884 -1.8921 -0.957 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L16 compound treatment 7.39 7.51 1.47 4.0086 4.06 1.57 3.771144279 3.78434583963097 1.66005071382507 2.7106 0.9987 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L17 compound treatment 1.7792 1.9 1.06 -2.51 -2.46 -2.28 0.262711864 0.27591342463097 0.276931558191161 -0.5425 -0.2146 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L18 compound treatment 2.4931 2.62 1.17 1.2012 1.25 1.06 1.123076923 1.13627848363097 1.0769961133914 1.9098 0.9989 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L19 compound treatment 0.5211 0.646 0.49 0.2371 0.287 0.27 0.220720721 0.23392228163097 0.23478546589148 0.5737 0.9447 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L20 compound treatment -0.707 -0.582 -0.44 -2.626 -2.58 -2.39 -1.334140436 -1.32093887536903 -1.32581320216836 -2.399 -0.8677 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L21 compound treatment 0.7371 0.862 0.66 0.6107 0.661 0.61 0.804511278 0.81771283863097 0.820730237602125 1.2069 0.9918 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L22 compound treatment 0.4706 0.595 0.45 0.5573 0.608 0.56 0.111111111 0.12431267163097 0.124771391256931 0.6591 0.8983 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L23 mock treatment 0.0307 0.155 0.12 -0.1307 -0.0804 -0.07 0.208672087 0.22187364763097 0.222692371863316 0.154 0.5855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 L24 mock treatment 0.3403 0.465 0.35 -0.1925 -0.142 -0.13 0.088 0.10120156063097 0.101574999166481 0.1875 0.4785 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M01 compound treatment 1.443 1.57 0.99 2.3438 2.39 1.36 1.344186047 1.35738760763097 1.17025467962311 2.0299 0.9918 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M02 compound treatment 1.5176 1.64 1.01 2.3125 2.36 1.35 1.613636364 1.62683792463097 1.264275772957 2.0912 0.9927 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M03 compound treatment -0.8646 -0.74 -0.56 -0.865 -0.815 -0.75 -0.49382716 -0.48062559936903 -0.48239913051656 -1.0401 -0.9825 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M04 compound treatment 5.1625 5.29 1.38 2.743 2.79 1.42 4.070588235 4.08378979563097 1.69083779865414 2.5965 0.9959 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M05 compound treatment -2.635 -2.51 -1.92 -3.4417 -3.39 -3.14 -2.096385542 -2.08318398136903 -2.090871028588 -4.1262 -0.9752 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M06 compound treatment 1.5693 1.69 1.02 0.7644 0.815 0.75 1.401459854 1.41466141463097 1.19184249460429 1.711 0.9838 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M07 compound treatment 0.4112 0.536 0.41 0.3364 0.387 0.36 -0.786885246 -0.77368368536903 -0.776538614686443 -0.0055 -0.0058 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M08 compound treatment 0.0828 0.207 0.16 0.8623 0.913 0.85 0.757575758 0.77077731863097 0.773621523317936 1.0259 0.887 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M09 compound treatment 3.2685 3.39 1.26 0.8183 0.869 0.8 1.894736842 1.90793840263097 1.34530092005949 1.9673 0.9789 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M10 compound treatment -1.0086 -0.884 -0.67 -1.3175 -1.27 -1.17 -0.991150442 -0.97794888136903 -0.98155755890114 -1.6336 -0.9771 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M11 compound treatment 2.9238 3.05 1.22 2.1513 2.2 1.32 2.116788321 2.12998988163097 1.39992433636802 2.2776 0.9985 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M12 compound treatment -0.2847 -0.16 -0.12 0.3258 0.376 0.35 0.40952381 0.42272537063097 0.424285247201525 0.3755 0.6678 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M13 compound treatment 0.3476 0.472 0.36 0.2355 0.286 0.26 -0.230769231 -0.21756767036903 -0.218370505342035 0.2348 0.4718 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M14 compound treatment -1.5393 -1.41 -1.08 -1.3184 -1.27 -1.17 -1.745098039 -1.73189647836903 -1.73828725812091 -2.3048 -0.9769 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M15 compound treatment 3.4891 3.61 1.28 5.4403 5.49 1.67 1.772727273 1.78592883363097 1.3119551990982 2.4597 0.9922 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M16 compound treatment 0.7479 0.873 0.67 0.9179 0.968 0.9 1.65625 1.66945156063097 1.27755306751533 1.6396 0.9663 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M17 compound treatment 0.2257 0.35 0.27 0.312 0.362 0.34 0.662337662 0.67553922263097 0.678031994248393 0.7395 0.9217 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M18 compound treatment 1.4084 1.53 0.98 0.5969 0.647 0.6 2.461538462 2.47474002263097 1.47217514880299 1.7613 0.9434 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M19 compound treatment -0.0079 0.117 0.09 -0.1075 -0.0572 -0.05 -0.03196347 -0.0187619093690304 -0.0188311417001771 0.01 0.0948 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M20 compound treatment -0.4944 -0.37 -0.28 -0.5904 -0.54 -0.5 -0.695121951 -0.68192039036903 -0.684436708796603 -0.8468 -0.9478 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M21 compound treatment 0.3445 0.469 0.36 0.8002 0.851 0.79 -0.022346369 -0.0091448083690304 -0.00917855314355335 0.6561 0.7583 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M22 compound treatment -0.9916 -0.867 -0.66 -2.5819 -2.53 -2.34 -2.137777778 -2.12457621736903 -2.13241600389258 -2.9665 -0.9164 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M23 mock treatment 0.4116 0.536 0.41 0.412 0.462 0.43 0.419753086 0.43295464663097 0.434552269712794 0.7343 0.9997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 M24 mock treatment 0.2072 0.332 0.25 0.0168 0.0671 0.06 -0.194690265 -0.18148870436903 -0.182158406254543 0.0769 0.2418 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N01 compound treatment -1.0203 -0.896 -0.68 -2.4937 -2.44 -2.26 -1.882681564 -1.86948000336903 -1.8763784728222 -2.7842 -0.9226 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N02 compound treatment 2.6488 2.77 1.19 2.4908 2.54 1.38 1.398809524 1.41201108463097 1.19086426218476 2.1752 0.9974 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N03 compound treatment 0.2537 0.378 0.29 0.3039 0.354 0.33 0.413333333 0.42653489363097 0.428108827521208 0.6032 0.9861 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N04 compound treatment -2.8893 -2.76 -2.11 -1.6923 -1.64 -1.52 -2.495614035 -2.48241247436903 -2.49157269357102 -3.5344 -0.9814 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N05 compound treatment 2.199 2.32 1.13 2.052 2.1 1.3 1.711111111 1.72431267163097 1.29408932543126 2.1519 0.9981 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N06 compound treatment 2.9157 3.04 1.22 0.8442 0.894 0.83 1.864197531 1.87739909163097 1.3371947573931 1.9564 0.9819 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N07 compound treatment 1.0172 1.14 0.86 1.1099 1.16 1.02 0.763313609 0.77651516963097 0.779380547258957 1.5382 0.9937 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N08 compound treatment 0.1775 0.302 0.23 5.7974 5.85 1.69 2.806324111 2.81952567163097 1.53265317166215 1.9944 0.8694 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N09 compound treatment 1.4206 1.55 0.98 1.91 1.96 1.27 1.830687831 1.84388939163097 1.32811908898771 2.0665 0.9921 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N10 compound treatment 0.8803 1.0 0.77 0.9526 1.0 0.93 0.680851064 0.69405262463097 0.696613711575618 1.3811 0.9927 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N11 compound treatment -0.0465 0.0781 0.06 -0.2893 -0.239 -0.22 -0.546052632 -0.53285107136903 -0.534817316973318 -0.4021 -0.6911 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N12 compound treatment 0.9798 1.1 0.84 0.6825 0.733 0.68 -0.173611111 -0.16040955036903 -0.161001469181333 0.7854 0.718 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N13 compound treatment 0.1778 0.302 0.23 -0.4198 -0.369 -0.34 -0.563953488 -0.55075192736903 -0.552784227976891 -0.3834 -0.5558 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N14 compound treatment 0.7082 0.833 0.64 1.1055 1.16 1.02 -0.284132841 -0.27093128036903 -0.271931029581734 0.7981 0.6483 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N15 compound treatment -1.7173 -1.59 -1.22 -1.7604 -1.71 -1.58 -2.141230068 -2.12802850736903 -2.13588103300563 -2.8491 -0.9746 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N16 compound treatment 1.0887 1.21 0.89 0.5338 0.584 0.54 1.303664921 1.31686648163097 1.15439113293043 1.4915 0.96 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N17 compound treatment -8.724 -8.6 -6.56 -6.8288 -6.78 -6.28 -4.065934066 -4.05273250536903 -4.0676872796056 -9.761 -0.981 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N18 compound treatment 1.511 1.64 1.0 2.0819 2.13 1.31 1.059405941 1.07260750163097 1.04675224297047 1.9385 0.9929 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N19 compound treatment 1.1048 1.23 0.89 0.436 0.486 0.45 0.951612903 0.96481446363097 0.968374674541673 1.3348 0.9587 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N20 compound treatment 0.3232 0.448 0.34 0.8982 0.949 0.88 0.978947368 0.99214892863097 0.995810005007728 1.2793 0.9331 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N21 compound treatment -2.4226 -2.3 -1.75 -2.2711 -2.22 -2.06 -1.431137725 -1.41793616436903 -1.42316841574311 -3.0213 -0.9892 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N22 compound treatment -0.4623 -0.338 -0.26 -1.4426 -1.39 -1.29 -1.570621469 -1.55741990836903 -1.5631668613422 -1.7956 -0.8791 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N23 mock treatment 0.3448 0.469 0.36 0.5205 0.571 0.53 0.408071749 0.42127330963097 0.422827828027897 0.7561 0.9873 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 N24 mock treatment 0.0894 0.214 0.16 -0.0599 -0.00956 -0.01 0.302564103 0.31576566363097 0.316930853834124 0.2722 0.7631 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O01 compound treatment -0.0804 0.0443 0.03 -0.2662 -0.216 -0.2 0.127659574 0.14086113463097 0.1413809188665 -0.0143 -0.0578 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O02 compound treatment 1.8966 2.02 1.08 0.9698 1.02 0.94 0.594202899 0.60740445963097 0.609645810756915 1.5226 0.9754 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O03 compound treatment -2.1656 -2.04 -1.56 -2.407 -2.36 -2.18 -2.384615385 -2.37141382436903 -2.38016445331331 -3.5333 -0.9856 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O04 compound treatment 1.0421 1.17 0.87 0.5511 0.601 0.56 -0.452830189 -0.43962862836903 -0.441250878758485 0.5707 0.5071 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O05 compound treatment -1.7718 -1.65 -1.26 -2.2136 -2.16 -2.0 -2.021052632 -2.00785107136903 -2.01526013659433 -3.0457 -0.9803 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O06 compound treatment 2.2165 2.34 1.14 2.1 2.15 1.31 1.611620795 1.62482235563097 1.26363806292572 2.1417 0.9982 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O07 compound treatment 2.1034 2.23 1.12 1.4698 1.52 1.15 1.404109589 1.41731114963097 1.1928185439388 1.9982 0.9996 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O08 compound treatment 0.1527 0.277 0.21 0.4416 0.492 0.46 0.178807947 0.19200950763097 0.192718031777108 0.4964 0.9228 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O09 compound treatment 0.2152 0.34 0.26 -0.2603 -0.21 -0.19 -0.191343964 -0.17814240336903 -0.178799757245906 -0.0657 -0.1776 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O10 compound treatment 2.4752 2.6 1.17 1.8083 1.86 1.24 0.098765432 0.11196699263097 0.112380156118697 1.4597 0.8522 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O11 compound treatment -0.0774 0.0472 0.04 -0.3987 -0.348 -0.32 -0.048780488 -0.0355789273690304 -0.0357102152903719 -0.1861 -0.5698 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O12 compound treatment 2.3256 2.45 1.15 1.8596 1.91 1.26 1.833333333 1.84653489363097 1.32884261964613 2.1576 0.9983 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O13 compound treatment 0.0648 0.189 0.14 0.0131 0.0634 0.06 0.014084507 0.0272860676309696 0.027386754508449 0.1332 0.8406 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O14 compound treatment 0.7689 0.894 0.68 1.6667 1.72 1.21 0.910344828 0.92354638863097 0.926954318397041 1.6261 0.9748 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O15 compound treatment 3.0182 3.14 1.23 2.8356 2.89 1.44 2.537234043 2.55043560363097 1.48634825555444 2.4 0.9969 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O16 compound treatment -2.0276 -1.9 -1.45 -2.8693 -2.82 -2.61 -1.529761905 -1.51656034436903 -1.52215652362244 -3.2243 -0.9617 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O17 compound treatment 0.1319 0.257 0.2 0.1963 0.247 0.23 0.314606742 0.32780830263097 0.329017930740455 0.4349 0.9754 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O18 compound treatment 0.9296 1.05 0.8 1.3965 1.45 1.13 1.123569794 1.13677135463097 1.0772237235611 1.737 0.9902 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O19 compound treatment 1.03 1.15 0.87 0.7803 0.831 0.77 0.276243094 0.28944465463097 0.290512719068544 1.1133 0.9308 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O20 compound treatment 1.4722 1.6 0.99 1.0039 1.05 0.97 2.220858896 2.23406045663097 1.42318930617858 1.9586 0.9837 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O21 compound treatment 0.6678 0.792 0.6 0.9157 0.966 0.89 2.465822785 2.47902434563097 1.47299203784436 1.716 0.9396 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O22 compound treatment 2.1777 2.3 1.13 2.1118 2.16 1.31 0.605263158 0.61846471863097 0.620746882634677 1.7686 0.9613 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O23 mock treatment 0.371 0.496 0.38 0.249 0.299 0.28 0.342975207 0.35617676763097 0.357491076715316 0.5848 0.9918 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 O24 mock treatment 0.1989 0.324 0.25 0.1944 0.245 0.23 0.212903226 0.22610478663097 0.226939123965939 0.4044 0.9992 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P01 compound treatment -0.0053 0.119 0.09 0.051 0.101 0.09 -0.428571429 -0.41536986836903 -0.416902602789055 -0.134 -0.3067 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P02 compound treatment 3.3105 3.44 1.26 1.2057 1.26 1.06 1.710344828 1.72354638863097 1.29386252244575 2.0867 0.9963 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P03 compound treatment 1.3822 1.51 0.97 1.5329 1.58 1.17 1.961538462 1.97474002263097 1.36250689263039 2.0235 0.9908 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P04 compound treatment -0.5792 -0.455 -0.35 -0.2757 -0.225 -0.21 0.010067114 0.0232686746309696 0.0233545371386553 -0.3073 -0.7578 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P05 compound treatment 0.4881 0.613 0.47 2.1364 2.19 1.32 2.1375 2.15070156063097 1.40466450112168 1.8419 0.9293 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P06 compound treatment -0.2097 -0.085 -0.06 -0.8993 -0.849 -0.79 -0.073825503 -0.0606239423690304 -0.0608476475778638 -0.5265 -0.6654 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P07 compound treatment -0.9234 -0.799 -0.61 -1.3656 -1.32 -1.22 -1.319047619 -1.30584605836903 -1.31066469196124 -1.8118 -0.9585 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P08 compound treatment 1.4672 1.59 0.99 1.3205 1.37 1.1 1.11627907 1.12948063063097 1.07384690411793 1.8293 0.9991 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P09 compound treatment -0.0205 0.104 0.08 0.9858 1.04 0.96 0.875912409 0.88911396963097 0.892394842145697 1.115 0.8494 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P10 compound treatment 2.4356 2.56 1.17 4.0221 4.07 1.57 2.5 2.51320156063097 1.47944479006748 2.4338 0.9925 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P11 compound treatment -0.3131 -0.188 -0.14 -0.41 -0.36 -0.33 -0.464788732 -0.45158717136903 -0.453253549346607 -0.537 -0.925 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P12 compound treatment 0.8235 0.948 0.72 0.1751 0.225 0.21 -0.441558442 -0.42835688136903 -0.429937538480021 0.29 0.3345 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P13 compound treatment 4.0132 4.14 1.32 1.081 1.13 1.01 1.050691244 1.06389280463097 1.04247851894814 1.9443 0.9925 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P14 compound treatment -1.9375 -1.81 -1.38 -2.7531 -2.7 -2.5 -1.918699187 -1.90549762636903 -1.91252900255113 -3.3478 -0.9731 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P15 compound treatment 1.4093 1.53 0.98 0.2813 0.332 0.31 0.409395973 0.42259753363097 0.424156938476962 0.9877 0.8892 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P16 compound treatment -0.6038 -0.479 -0.37 0.156 0.206 0.19 -0.173228346 -0.16002678536903 -0.160617291760416 -0.1935 -0.4371 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P17 compound treatment 0.7396 0.864 0.66 0.3576 0.408 0.38 0.508695652 0.52189721263097 0.523823037979484 0.9012 0.9764 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P18 compound treatment 0.3252 0.45 0.34 0.2735 0.324 0.3 -0.165467626 -0.15226606536903 -0.152827934337305 0.2831 0.5888 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P19 compound treatment 2.8862 3.01 1.22 1.2893 1.34 1.09 1.267123288 1.28032484863097 1.13964218481165 1.9916 0.9989 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P20 compound treatment -0.3538 -0.229 -0.17 -1.0 -0.95 -0.88 -1.738461538 -1.72525997736903 -1.73162626811898 -1.6084 -0.8249 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P21 compound treatment -1.3299 -1.21 -0.92 -0.197 -0.147 -0.14 -0.446969697 -0.43376813636903 -0.435368761266386 -0.8608 -0.8385 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P22 compound treatment 1.1412 1.27 0.9 1.4755 1.53 1.15 0.578616352 0.59181791263097 0.594001748662789 1.5305 0.9682 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P23 mock treatment 0.0553 0.18 0.14 -0.2097 -0.159 -0.15 -0.028328612 -0.0151270513690304 -0.0151828709025893 -0.0147 -0.0726 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2055 P24 mock treatment 0.1806 0.305 0.23 0.4565 0.507 0.47 0.310344828 0.32354638863097 0.324740290076629 0.593 0.9619 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A01 compound treatment -1.0651 -0.941 -0.72 -2.9048 -2.85 -2.64 -1.436305732 -1.42310417136903 -1.42835549293288 -2.765 -0.8951 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A02 compound treatment -0.1046 0.02 0.02 0.6235 0.674 0.62 1.254385965 1.26758752563097 1.13439853129843 1.024 0.7909 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A03 compound treatment -0.5677 -0.443 -0.34 -0.2277 -0.177 -0.16 -0.424050633 -0.41084907236903 -0.41236512483843 -0.5281 -0.9465 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A04 compound treatment 3.0812 3.21 1.24 4.7438 4.79 1.63 2.641025641 2.65422720163097 1.50492777467018 2.5241 0.9939 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A05 compound treatment -1.8477 -1.72 -1.31 -0.931 -0.881 -0.82 1.912751678 1.92595323863097 1.35001085743665 -0.4506 -0.2194 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A06 compound treatment -2.0 -1.88 -1.43 -1.4579 -1.41 -1.3 -0.625954198 -0.61275263736903 -0.615013723523267 -1.9338 -0.9521 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A07 compound treatment 3.7216 3.85 1.3 1.7114 1.76 1.22 2.184501845 2.19770340563097 1.41521643993492 2.2692 0.9981 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A08 compound treatment 0.3009 0.426 0.32 0.3148 0.365 0.34 0.30952381 0.32272537063097 0.323916242481457 0.5697 0.9998 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A09 compound treatment -0.0725 0.0522 0.04 0.6824 0.733 0.68 0.308139535 0.32134109563097 0.322526859441368 0.6009 0.7988 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A10 compound treatment -1.6358 -1.51 -1.15 -2.4599 -2.41 -2.23 -1.927710843 -1.91450928236903 -1.92157391198712 -3.0634 -0.9687 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A11 compound treatment 1.225 1.35 0.93 0.5333 0.584 0.54 0.691176471 0.70437803163097 0.706977219814814 1.2571 0.9767 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A12 compound treatment -0.2124 -0.0877 -0.07 -0.6947 -0.644 -0.6 -0.290598291 -0.27739673036903 -0.278420337397408 -0.5439 -0.8218 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A13 compound treatment 0.2543 0.379 0.29 0.1885 0.239 0.22 -0.162318841 -0.14911728036903 -0.14966753017203 0.2082 0.529 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A14 compound treatment -2.7969 -2.67 -2.04 -2.6039 -2.55 -2.36 -3.040983607 -3.02778204636903 -3.03895470503352 -4.2971 -0.9862 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A15 compound treatment 11.5482 11.7 1.55 11.7706 11.8 1.88 7.700564972 7.71376653263097 1.91242082075613 3.0842 0.9959 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A16 compound treatment 2.2081 2.33 1.13 0.3223 0.373 0.35 4.129213483 4.14241504363097 1.69649816841505 1.8335 0.8859 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A17 compound treatment 0.1651 0.29 0.22 -0.5325 -0.482 -0.45 0.671052632 0.68425419263097 0.686779122899045 0.2664 0.3139 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A18 compound treatment 1.6667 1.79 1.04 0.4398 0.49 0.45 1.354330709 1.36753226963097 1.17414816858109 1.5394 0.9434 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A19 compound treatment -2.6246 -2.5 -1.91 -0.9696 -0.919 -0.85 -1.40625 -1.39304843936903 -1.39818885386314 -2.4001 -0.9548 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A20 compound treatment -2.2492 -2.12 -1.62 -1.5307 -1.48 -1.37 -1.887640449 -1.87443888836903 -1.88135565634191 -2.8137 -0.9919 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A21 compound treatment 1.1043 1.23 0.89 1.5201 1.57 1.17 0.207253886 0.22045544663097 0.221268937634686 1.3165 0.8864 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A22 compound treatment 0.6839 0.809 0.62 0.6318 0.682 0.63 0.904977376 0.91817893663097 0.921567060245814 1.253 0.9817 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A23 mock treatment -0.4198 -0.295 -0.23 -0.1913 -0.141 -0.13 -0.119205298 -0.10600373736903 -0.106394896163371 -0.2669 -0.9488 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 A24 mock treatment 0.0116 0.136 0.1 0.1318 0.182 0.17 0.023076923 0.0362784836309696 0.0364123529479372 0.1784 0.8857 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B01 compound treatment 0.8834 1.01 0.77 2.0383 2.09 1.3 0.926553672 0.93975523263097 0.94322297379647 1.7378 0.9768 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B02 compound treatment -0.0098 0.115 0.09 0.425 0.475 0.44 0.199134199 0.21233575963097 0.213119288606401 0.4278 0.861 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B03 compound treatment 0.7353 0.86 0.66 0.7848 0.835 0.77 0.488095238 0.50129679863097 0.503146607479471 1.1158 0.9856 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B04 compound treatment 0.0 0.125 0.1 0.1264 0.177 0.16 -1.625592417 -1.61239085636903 -1.61834065473499 -0.785 -0.4818 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B05 compound treatment -0.5762 -0.452 -0.34 -0.2247 -0.174 -0.16 0.409722222 0.42292378263097 0.424484391351171 -0.0471 -0.0826 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B06 compound treatment 4.162 4.29 1.33 3.011 3.06 1.46 3.487951807 3.50115336763097 1.62766421384437 2.5491 0.9965 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B07 compound treatment -2.507 -2.38 -1.82 -1.4028 -1.35 -1.25 -3.074468085 -3.06126652436903 -3.07256274233783 -3.5466 -0.9374 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B08 compound treatment 0.4424 0.567 0.43 1.2819 1.33 1.09 0.742063492 0.75526505263097 0.758052016324207 1.3152 0.9433 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B09 compound treatment -0.163 -0.0384 -0.03 0.0479 0.0982 0.09 0.395238095 0.40843965563097 0.40994681723888 0.2723 0.6468 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B10 compound treatment 4.1272 4.25 1.32 2.2739 2.32 1.34 3.533333333 3.54653489363097 1.63309177678266 2.484 0.9952 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B11 compound treatment 0.3846 0.509 0.39 -0.5035 -0.453 -0.42 0.031746032 0.0449475926309696 0.0451134513693351 0.0081 0.0142 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B12 compound treatment -0.8896 -0.765 -0.58 -0.5101 -0.46 -0.43 0.12470024 0.13790180063097 0.138410664784358 -0.5029 -0.6836 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B13 compound treatment -0.3172 -0.193 -0.15 0.1069 0.157 0.15 0.361581921 0.37478348163097 0.376166450368225 0.2164 0.5042 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B14 compound treatment 0.4211 0.546 0.42 0.2151 0.265 0.25 -0.393548387 -0.38034682636903 -0.381750324110963 0.1619 0.2628 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B15 compound treatment 0.977 1.1 0.84 0.0 0.0503 0.05 1.393103448 1.40630500863097 1.18875146298091 1.1986 0.8228 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B16 compound treatment -0.6343 -0.51 -0.39 -0.4871 -0.437 -0.4 -0.595505618 -0.58230405736903 -0.584452786825873 -0.7955 -0.9818 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B17 compound treatment -1.7052 -1.58 -1.21 -1.4622 -1.41 -1.31 -1.336898396 -1.32369683536903 -1.32858133917094 -2.2182 -0.9991 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B18 compound treatment 1.8281 1.95 1.07 1.6398 1.69 1.2 2.436619718 2.44982127863097 1.46738797516029 2.1581 0.9913 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B19 compound treatment 2.8536 2.98 1.22 3.847 3.9 1.55 6.735632184 6.74883374463097 1.87098039303025 2.6796 0.9854 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B20 compound treatment 1.4461 1.57 0.99 1.931 1.98 1.27 2.073496659 2.08669821963097 1.38983172691506 2.1086 0.9905 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B21 compound treatment 3.5354 3.66 1.28 2.0354 2.09 1.3 -0.57038835 -0.55718678936903 -0.559242834921401 1.1654 0.6112 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B22 compound treatment 0.6686 0.793 0.61 0.2398 0.29 0.27 0.781021898 0.79422345863097 0.79715418068121 0.9648 0.931 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B23 mock treatment 0.0368 0.161 0.12 0.3796 0.43 0.4 0.376470588 0.38967214863097 0.391110057252211 0.5267 0.9217 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 B24 mock treatment 0.1741 0.299 0.23 0.0105 0.0608 0.06 0.269961977 0.28316353763097 0.284208424450341 0.3282 0.8903 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C01 compound treatment 0.2217 0.346 0.26 0.1733 0.224 0.21 -0.065693431 -0.0524918703690304 -0.0526855678483444 0.2417 0.7113 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C02 compound treatment -2.4693 -2.34 -1.79 -0.932 -0.882 -0.82 -2.578616352 -2.56541479136903 -2.57488129303852 -2.9909 -0.9231 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C03 compound treatment 1.525 1.65 1.01 0.8564 0.907 0.84 1.590551181 1.60375274163097 1.25691801770077 1.792 0.9865 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C04 compound treatment -0.8144 -0.69 -0.53 -0.4756 -0.425 -0.39 -0.201298701 -0.18809714036903 -0.188791227695306 -0.6403 -0.9361 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C05 compound treatment 0.5577 0.682 0.52 0.9688 1.02 0.94 0.726708075 0.73990963563097 0.74263993711069 1.2742 0.9735 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C06 compound treatment 1.931 2.06 1.09 2.1156 2.17 1.31 2.262135922 2.27533748263097 1.43204819443864 2.2141 0.9939 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C07 compound treatment 2.6971 2.82 1.2 1.1642 1.21 1.04 1.739130435 1.75233199563097 1.30230363632541 2.0461 0.9959 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C08 compound treatment -0.4197 -0.295 -0.23 -0.2212 -0.171 -0.16 -0.441295547 -0.42809398636903 -0.429673673385062 -0.4694 -0.92 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C09 compound treatment 0.6209 0.746 0.57 0.605 0.655 0.61 0.014571949 0.0277735096309696 0.0278759951924366 0.6949 0.835 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C10 compound treatment 2.3652 2.49 1.16 3.8 3.85 1.55 1.549295775 1.56249733563097 1.24346861342616 2.2803 0.9919 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C11 compound treatment -0.374 -0.249 -0.19 0.1028 0.153 0.14 -0.111111111 -0.0979095503690304 -0.0982708412312901 -0.0847 -0.3299 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C12 compound treatment -1.8736 -1.75 -1.33 -1.8641 -1.81 -1.68 -2.421348315 -2.40814675436903 -2.41703292955883 -3.1357 -0.9703 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C13 compound treatment -0.3224 -0.198 -0.15 -0.1 -0.0497 -0.05 -0.022222222 -0.0090206613690304 -0.00905394803526353 -0.1189 -0.7525 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C14 compound treatment -0.7573 -0.633 -0.48 0.3273 0.378 0.35 -1.392265193 -1.37906363236903 -1.38415244226522 -0.876 -0.5813 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C15 compound treatment 0.9144 1.04 0.79 0.6643 0.715 0.66 0.338842975 0.35204453563097 0.353343596584192 1.0438 0.9563 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C16 compound treatment 0.37 0.495 0.38 0.2849 0.335 0.31 0.028169014 0.0413705746309696 0.0415232340040774 0.4212 0.8586 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C17 compound treatment -0.4762 -0.352 -0.27 -0.8122 -0.762 -0.71 -0.013215859 -1.42983690303994E-5 -1.43511306870144E-5 -0.5622 -0.7449 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C18 compound treatment 13.9177 14.0 1.58 13.4921 13.5 1.91 17.87452471 17.887726270631 2.12126182015464 3.2399 0.9931 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C19 compound treatment -2.8921 -2.77 -2.11 -2.8073 -2.76 -2.55 -2.322175732 -2.30897417136903 -2.31749439504655 -4.0312 -0.997 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C20 compound treatment 2.8532 2.98 1.22 0.5076 0.558 0.52 1.879781421 1.89298298163097 1.34135058920533 1.775 0.9426 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C21 compound treatment 2.6725 2.8 1.2 1.1277 1.18 1.03 1.533762058 1.54696361863097 1.23830172066061 1.9989 0.9969 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C22 compound treatment 1.3103 1.43 0.95 0.6719 0.722 0.67 0.464480874 0.47768243463097 0.479445105361697 1.2136 0.9634 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C23 mock treatment 0.3741 0.499 0.38 0.0775 0.128 0.12 0.026315789 0.0395173496309696 0.0396631705163539 0.311 0.7764 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 C24 mock treatment 0.3046 0.429 0.33 0.3171 0.367 0.34 0.25 0.26320156063097 0.264172786812992 0.5381 0.9943 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D01 compound treatment 6.3065 6.43 1.43 1.6964 1.75 1.22 2.333333333 2.34653489363097 1.44686702626182 2.3635 0.997 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D02 compound treatment 1.2322 1.36 0.93 1.375 1.43 1.12 1.276119403 1.28932096363097 1.14331333659766 1.8446 0.9961 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D03 compound treatment -1.4087 -1.28 -0.98 -2.6378 -2.59 -2.4 -1.315217391 -1.30201583036903 -1.30682033023913 -2.7035 -0.9323 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D04 compound treatment -0.5478 -0.423 -0.32 0.0142 0.0645 0.06 0.030769231 0.0439707916309696 0.0441330459275394 -0.1265 -0.3817 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D05 compound treatment -0.5511 -0.426 -0.33 -2.2205 -2.17 -2.01 -1.759581882 -1.74638032136903 -1.75282454718523 -2.3601 -0.8785 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D06 compound treatment -2.77 -2.65 -2.02 -4.1087 -4.06 -3.76 -4.02259887 -4.00939730936903 -4.02419217468691 -5.6585 -0.9649 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D07 compound treatment -0.7241 -0.599 -0.46 -0.8526 -0.802 -0.74 -1.207142857 -1.19394129636903 -1.19834699610748 -1.3849 -0.9343 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D08 compound treatment 1.65 1.77 1.03 0.4173 0.468 0.43 2.616666667 2.62986822763097 1.50065244435995 1.7138 0.9147 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D09 compound treatment -1.022 -0.897 -0.68 0.5902 0.64 0.59 0.211864407 0.22506596763097 0.225896471674796 0.0775 0.083 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D10 compound treatment 1.7289 1.85 1.05 2.6603 2.71 1.41 1.675 1.68820156063097 1.28327367982119 2.1623 0.993 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D11 compound treatment -4.3169 -4.19 -3.2 -4.8276 -4.78 -4.42 -4.864864865 -4.85166330436903 -4.86956617096399 -7.2124 -0.9859 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D12 compound treatment -0.7464 -0.622 -0.47 -0.8497 -0.799 -0.74 -0.681564246 -0.66836268536903 -0.67082897522522 -1.0886 -0.9843 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D13 compound treatment -0.636 -0.511 -0.39 -0.7106 -0.66 -0.61 -0.505813953 -0.49261239236903 -0.494430155348515 -0.8638 -0.984 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D14 compound treatment -2.2222 -2.1 -1.6 -0.8456 -0.795 -0.74 -0.290598291 -0.27739673036903 -0.278420337397408 -1.51 -0.8465 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D15 compound treatment 2.8438 2.97 1.22 2.4203 2.47 1.37 1.304964539 1.31816609963097 1.154907815911 2.1603 0.9973 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D16 compound treatment 1.1488 1.27 0.91 1.0317 1.08 0.99 1.854304636 1.86750619663097 1.33453537155636 1.864 0.9855 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D17 compound treatment -1.1292 -1.0 -0.77 -1.572 -1.52 -1.41 -1.981273408 -1.96807184736903 -1.97533412538016 -2.3966 -0.9418 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D18 compound treatment -0.3151 -0.19 -0.15 -2.6686 -2.62 -2.42 -2.361111111 -2.34790955036903 -2.35657344743283 -2.8443 -0.8405 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D19 compound treatment 1.7756 1.9 1.06 1.5734 1.62 1.18 0.956 0.96920156063097 0.972777960136677 1.8559 0.9968 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D20 compound treatment 0.7234 0.848 0.65 0.2847 0.335 0.31 0.093023256 0.10622481663097 0.106616791218222 0.6143 0.8467 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D21 compound treatment -0.2868 -0.162 -0.12 -0.2908 -0.24 -0.22 -0.224137931 -0.21093637036903 -0.211714735532034 -0.3222 -0.9728 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D22 compound treatment 1.5605 1.69 1.02 0.876 0.926 0.86 0.7 0.71320156063097 0.715833308053301 1.4947 0.9901 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D23 mock treatment 0.0504 0.175 0.13 0.1532 0.204 0.19 0.247706422 0.26090798263097 0.261870745401914 0.3371 0.9654 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 D24 mock treatment 0.7714 0.896 0.68 -0.5574 -0.507 -0.47 -0.616541353 -0.60333979236903 -0.605566144680924 -0.2259 -0.22 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E01 compound treatment -0.1183 0.00637 0.0 0.16 0.21 0.19 0.698924731 0.71212629163097 0.714754071259937 0.5279 0.7126 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E02 compound treatment -0.288 -0.163 -0.12 -0.1028 -0.0525 -0.05 0.105660377 0.11886193763097 0.119300543791193 -0.0311 -0.1737 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E03 compound treatment 2.0 2.12 1.1 1.9344 1.98 1.27 0.992307692 1.00550925263097 1.0092196292339 1.9541 0.9953 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E04 compound treatment 0.1184 0.243 0.19 0.0745 0.125 0.12 0.486363636 0.49956519663097 0.501408615786358 0.4633 0.8471 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E05 compound treatment -0.2011 -0.0764 -0.06 0.2194 0.27 0.25 -0.068322981 -0.0551214203690304 -0.055324821011961 0.0786 0.2995 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E06 compound treatment 2.8601 2.98 1.22 1.816 1.87 1.25 1.972527473 1.98572903363097 1.36527063920281 2.2106 0.9987 3179506 Maybridge4_002910 CC(=O)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H](OC(=O)C)[C@H]1OC(=O)C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E07 compound treatment -0.2315 -0.107 -0.08 -0.2867 -0.236 -0.22 -0.065395095 -0.0521935343690304 -0.0523861309744228 -0.2037 -0.8509 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E08 compound treatment 0.2976 0.422 0.32 0.6429 0.693 0.64 0.170028818 0.18323037863097 0.183906507376717 0.6628 0.894 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E09 compound treatment -0.555 -0.43 -0.33 0.0147 0.065 0.06 -0.988095238 -0.97489367736903 -0.978491081054173 -0.7198 -0.6962 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E10 compound treatment -1.9579 -1.83 -1.4 -0.5023 -0.452 -0.42 -0.154639175 -0.14143761436903 -0.141959525842005 -1.1313 -0.7711 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E11 compound treatment 0.8944 1.02 0.78 -0.0172 0.0331 0.03 0.780821918 0.79402347863097 0.796953462745571 0.9268 0.832 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E12 compound treatment 1.1034 1.23 0.89 1.2818 1.33 1.09 1.884297521 1.89749908163097 1.34254736023536 1.9183 0.9865 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E13 compound treatment -4.3109 -4.19 -3.19 -2.1519 -2.1 -1.95 -2.474683544 -2.46148198336903 -2.4705649680713 -4.3943 -0.9802 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E14 compound treatment 2.1404 2.26 1.12 1.2078 1.26 1.06 1.147887324 1.16108888463097 1.08833453532587 1.889 0.9997 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E15 compound treatment -0.2098 -0.0851 -0.06 -0.1656 -0.115 -0.11 -0.208480565 -0.19527900436903 -0.195999593112455 -0.2123 -0.9133 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E16 compound treatment 0.1904 0.315 0.24 -0.2403 -0.19 -0.18 -0.658730159 -0.64552859836903 -0.647910629366405 -0.3368 -0.4723 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E17 compound treatment -0.7749 -0.65 -0.5 -0.5747 -0.524 -0.49 -0.169312169 -0.15611060836903 -0.15668666388244 -0.6573 -0.9235 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E18 compound treatment -2.5545 -2.43 -1.85 -2.3418 -2.29 -2.12 -1.417218543 -1.40401698236903 -1.40919787130454 -3.1092 -0.9869 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E19 compound treatment 2.3114 2.44 1.15 2.2629 2.31 1.34 4.507142857 4.52034441763097 1.73046500139291 2.4379 0.9856 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E20 compound treatment 0.6104 0.735 0.56 0.3612 0.412 0.38 0.868932039 0.88213359963097 0.885388714250919 1.055 0.946 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E21 compound treatment -0.5281 -0.403 -0.31 -0.6941 -0.644 -0.6 -0.344155844 -0.33095428336903 -0.332175520295931 -0.7137 -0.9533 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E22 compound treatment 0.1655 0.29 0.22 -0.3496 -0.299 -0.28 0.112676056 0.12587761663097 0.126342110977848 0.0408 0.1083 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E23 mock treatment -0.416 -0.291 -0.22 -0.5149 -0.465 -0.43 -0.563492063 -0.55029050236903 -0.552321100296862 -0.6956 -0.947 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 E24 mock treatment 0.2473 0.372 0.28 0.3061 0.356 0.33 0.086538462 0.0997400226309696 0.100108068022275 0.4122 0.9229 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F01 compound treatment 0.2444 0.369 0.28 -0.1667 -0.116 -0.11 -0.888888889 -0.87568732836903 -0.878918655943755 -0.4071 -0.4381 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F02 compound treatment -2.1268 -2.0 -1.53 -0.6951 -0.645 -0.6 -0.416666667 -0.40346510636903 -0.404953911655362 -1.4606 -0.8645 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F03 compound treatment -3.5896 -3.46 -2.64 -1.7834 -1.73 -1.6 -3.60989011 -3.59668854936903 -3.60996049988237 -4.5373 -0.9545 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F04 compound treatment -0.2397 -0.115 -0.09 0.04 0.0903 0.08 0.449541284 0.46274284463097 0.464450387569438 0.2658 0.5536 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F05 compound treatment 1.5247 1.65 1.01 0.0948 0.145 0.13 0.877192982 0.89039454263097 0.893680140520511 1.1751 0.8683 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F06 compound treatment -0.3646 -0.24 -0.18 -0.6405 -0.59 -0.55 -0.591194969 -0.57799340836903 -0.580126231327598 -0.7562 -0.9247 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F07 compound treatment 1.5991 1.72 1.02 1.9615 2.01 1.28 1.408602151 1.42180371163097 1.19446894352583 2.0201 0.9958 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F08 compound treatment -0.5558 -0.431 -0.33 -0.4907 -0.44 -0.41 -0.244080146 -0.23087858536903 -0.23173053824667 -0.5592 -0.976 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F09 compound treatment 4.8631 4.99 1.37 5.3192 5.37 1.66 2.132596685 2.14579824563097 1.40354738120496 2.5609 0.996 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F10 compound treatment -0.2772 -0.153 -0.12 -0.8086 -0.758 -0.7 -0.165605096 -0.15240353536903 -0.152965911608094 -0.5609 -0.7705 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F11 compound treatment -0.4208 -0.296 -0.23 -0.57 -0.52 -0.48 -0.270588235 -0.25738667436903 -0.25833644334628 -0.5574 -0.9431 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F12 compound treatment 2.9655 3.09 1.23 2.0812 2.13 1.31 2.129032258 2.14223381863097 1.40273333109231 2.2735 0.9985 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F13 compound treatment 0.5253 0.65 0.5 1.0897 1.14 1.01 0.102739726 0.11594128663097 0.116369115451146 0.9379 0.8277 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F14 compound treatment -0.1098 0.0149 0.01 -0.08 -0.0297 -0.03 0.073604061 0.0868056216309696 0.0871259384720728 0.041 0.4453 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F15 compound treatment -0.7804 -0.656 -0.5 -0.7925 -0.742 -0.69 -1.435483871 -1.42228231036903 -1.42753059922699 -1.5098 -0.9087 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F16 compound treatment 1.1061 1.23 0.89 1.596 1.65 1.19 0.647058824 0.66026038463097 0.662696776615001 1.5845 0.9735 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F17 compound treatment -2.7841 -2.66 -2.03 -1.982 -1.93 -1.79 -2.036144578 -2.02294301736903 -2.03040777258742 -3.3766 -0.9983 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F18 compound treatment -3.518 -3.39 -2.59 -2.3536 -2.3 -2.13 -2.137681159 -2.12447959836903 -2.13231902836391 -3.9575 -0.9956 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F19 compound treatment 1.1841 1.31 0.92 1.5081 1.56 1.16 1.725 1.73820156063097 1.29818014879004 1.9504 0.9904 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F20 compound treatment -1.6565 -1.53 -1.17 -1.3227 -1.27 -1.18 -0.631336406 -0.61813484536903 -0.620415792124831 -1.7133 -0.967 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F21 compound treatment 1.7028 1.83 1.05 0.8309 0.881 0.82 1.55625 1.56945156063097 1.24576329080435 1.7941 0.9859 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F22 compound treatment -1.3188 -1.19 -0.91 -0.0061 0.0442 0.04 -0.280487805 -0.26728624436903 -0.268272543226846 -0.6574 -0.6914 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F23 mock treatment -0.7068 -0.582 -0.44 -0.016 0.0343 0.03 0.055555556 0.0687571166309696 0.069010833636721 -0.1983 -0.44 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 F24 mock treatment 0.0923 0.217 0.17 -0.125 -0.0747 -0.07 -0.152 -0.13879843936903 -0.139310612161684 -0.0248 -0.1091 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G01 compound treatment 0.3005 0.425 0.32 0.2606 0.311 0.29 -0.055555556 -0.0423539953690304 -0.0425102836110798 0.329 0.7548 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G02 compound treatment 0.2462 0.371 0.28 0.5192 0.57 0.53 0.097402597 0.11060415763097 0.11101229219322 0.532 0.8739 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G03 compound treatment 0.2857 0.41 0.31 1.0237 1.07 0.98 0.289473684 0.30267524463097 0.303792130570137 0.9239 0.8588 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G04 compound treatment 1.8048 1.93 1.07 0.7513 0.802 0.74 0.09202454 0.10522610063097 0.105614389909042 1.1049 0.8479 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G05 compound treatment 1.0478 1.17 0.87 0.8651 0.915 0.85 0.914691943 0.92789350363097 0.931317474456578 1.5321 0.9992 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G06 compound treatment 1.1489 1.27 0.91 2.3723 2.42 1.36 3.379807692 3.39300925263097 1.61433414438717 2.2427 0.9754 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G07 compound treatment 0.5307 0.655 0.5 0.2613 0.312 0.29 0.278481013 0.29168257363097 0.292758896095286 0.6243 0.9645 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G08 compound treatment 0.8672 0.992 0.76 0.5861 0.636 0.59 0.203438395 0.21663995563097 0.217439367292802 0.9028 0.9178 3179613 Maybridge4_002956 CC(=O)OC(C#N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G09 compound treatment 6.4943 6.62 1.44 4.8207 4.87 1.63 4.322981366 4.33618292663097 1.71443473313995 2.7623 0.9974 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G10 compound treatment 1.3718 1.5 0.97 0.504 0.554 0.51 0.774647887 0.78784944763097 0.790756649279762 1.3129 0.9706 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G11 compound treatment -0.3134 -0.189 -0.14 0.1008 0.151 0.14 0.16 0.17320156063097 0.17384068256493 0.098 0.3689 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G12 compound treatment -0.2535 -0.129 -0.1 -0.9008 -0.851 -0.79 -0.285714286 -0.27251272536903 -0.27351831018843 -0.6694 -0.7974 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G13 compound treatment 0.3611 0.486 0.37 0.3 0.35 0.32 -0.034013605 -0.0208120443690304 -0.0208888417950949 0.3892 0.7895 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G14 compound treatment 2.1845 2.31 1.13 0.0717 0.122 0.11 2.434482759 2.44768431963097 1.46697456146504 1.5649 0.8434 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G15 compound treatment 0.8897 1.01 0.77 1.2852 1.34 1.09 0.724576271 0.73777783163097 0.740500266653308 1.5028 0.9841 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G16 compound treatment -0.2342 -0.11 -0.08 -0.2218 -0.171 -0.16 -0.192307692 -0.17910613136903 -0.179767041447714 -0.2437 -0.9595 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G17 compound treatment 6.3811 6.51 1.43 -0.4767 -0.426 -0.39 4.778378378 4.79157993863097 1.75245982370284 1.6116 0.7012 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G18 compound treatment 0.3708 0.495 0.38 0.1401 0.19 0.18 0.245967742 0.25916930263097 0.260125649590647 0.4702 0.9565 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G19 compound treatment 1.0912 1.22 0.89 1.0214 1.07 0.98 1.832335329 1.84553688963097 1.32856981398235 1.8474 0.9846 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G20 compound treatment -0.5506 -0.426 -0.33 0.8922 0.942 0.87 1.295857988 1.30905954863097 1.15127612875742 0.9809 0.6624 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G21 compound treatment 1.0679 1.19 0.88 -0.4437 -0.393 -0.36 0.721649485 0.73485104563097 0.737562680674822 0.7243 0.6008 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G22 compound treatment 1.468 1.59 0.99 1.2967 1.35 1.09 1.248677249 1.26187880963097 1.13203076796007 1.8582 0.9985 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G23 mock treatment 0.529 0.654 0.5 0.1317 0.182 0.17 0.257142857 0.27034441763097 0.27134200129247 0.542 0.915 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 G24 mock treatment -0.0553 0.0694 0.05 0.119 0.169 0.16 -0.088 -0.0747984393690304 -0.0750744491408398 0.0778 0.4278 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H01 compound treatment 2.1477 2.27 1.12 1.9077 1.96 1.27 1.096551724 1.10975328463097 1.06460177527639 1.9964 0.9973 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H02 compound treatment 1.648 1.77 1.03 1.1496 1.2 1.04 1.0 1.01320156063097 1.01694032221351 1.783 1.0 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H03 compound treatment -0.1189 0.00576 0.0 -0.027 0.0233 0.02 -0.415254237 -0.40205267636903 -0.403536269721994 -0.218 -0.5394 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H04 compound treatment -0.6756 -0.551 -0.42 1.0225 1.07 0.98 -0.529032258 -0.51583069736903 -0.517734136989885 0.0258 0.0217 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H05 compound treatment -0.0395 0.0852 0.06 -1.2532 -1.2 -1.11 -1.528384279 -1.51518271836903 -1.52077381411748 -1.4835 -0.7866 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H06 compound treatment 1.7481 1.87 1.05 1.1095 1.16 1.02 0.201612903 0.21481446363097 0.215607139141158 1.3227 0.8916 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H07 compound treatment 0.187 0.312 0.24 -0.5652 -0.515 -0.48 -0.709876543 -0.69667498236903 -0.699245745937509 -0.5417 -0.6162 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H08 compound treatment -1.4221 -1.3 -0.99 -1.25 -1.2 -1.11 -0.901734104 -0.88853254336903 -0.891811270393408 -1.7279 -0.996 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H09 compound treatment 11.8214 11.9 1.56 7.4518 7.5 1.76 11.3697479 11.382949460631 2.0192163329061 3.0832 0.9944 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H10 compound treatment -0.8266 -0.702 -0.54 -0.844 -0.794 -0.73 -0.984615385 -0.97141382436903 -0.974998387232351 -1.2965 -0.9724 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H11 compound treatment 0.1296 0.254 0.19 1.125 1.18 1.03 0.612612613 0.62581417363097 0.628123457470526 1.0675 0.8755 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H12 compound treatment 0.6311 0.756 0.58 0.3824 0.433 0.4 -0.5 -0.48679843936903 -0.488594748587523 0.2822 0.3298 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H13 compound treatment 1.0758 1.2 0.88 0.588 0.638 0.59 0.054487179 0.0676887396309696 0.0679385142751628 0.8908 0.836 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H14 compound treatment -0.9554 -0.831 -0.63 1.2736 1.32 1.08 0.25 0.26320156063097 0.264172786812992 0.4125 0.3214 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H15 compound treatment -1.6763 -1.55 -1.18 -1.5099 -1.46 -1.35 -2.055900621 -2.04269906036903 -2.05023671631859 -2.6476 -0.9712 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H16 compound treatment -2.1486 -2.02 -1.54 -1.9138 -1.86 -1.73 -1.528169014 -1.51496745336903 -1.52055775477947 -2.7658 -0.9984 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H17 compound treatment 0.3698 0.494 0.38 0.2523 0.303 0.28 0.848375451 0.86157701163097 0.864756271470914 0.8789 0.893 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H18 compound treatment 5.3879 5.51 1.39 2.8458 2.9 1.44 4.664556962 4.67775852263097 1.74345093357938 2.6416 0.9948 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H19 compound treatment -1.3145 -1.19 -0.91 -1.1141 -1.06 -0.99 -1.492957746 -1.47975618536903 -1.48521655553855 -1.9504 -0.9751 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H20 compound treatment -1.1992 -1.07 -0.82 -1.9487 -1.9 -1.76 -1.67781155 -1.66460998936903 -1.67075247880054 -2.4529 -0.9582 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H21 compound treatment 0.3 0.425 0.32 -0.9437 -0.893 -0.83 -0.906666667 -0.89346510636903 -0.896762034783698 -0.8083 -0.6403 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H22 compound treatment -0.322 -0.197 -0.15 0.0859 0.136 0.13 -0.373417722 -0.36021616136903 -0.361545376006932 -0.2229 -0.5416 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H23 mock treatment -0.2283 -0.104 -0.08 -0.122 -0.0716 -0.07 0.069230769 0.0824323296309696 0.0827365088181704 -0.0362 -0.2737 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 H24 mock treatment 0.0114 0.136 0.1 -0.4837 -0.433 -0.4 -0.217391304 -0.20418974336903 -0.204943213159958 -0.2901 -0.6274 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I01 compound treatment 0.9604 1.09 0.83 0.0462 0.0966 0.09 0.544827586 0.55802914663097 0.560088300521397 0.853 0.8499 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I02 compound treatment -1.1341 -1.01 -0.77 -0.2667 -0.216 -0.2 -0.092105263 -0.0789037023690304 -0.079194860755081 -0.6061 -0.7578 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I03 compound treatment 1.8914 2.02 1.08 3.1898 3.24 1.48 1.949090909 1.96229246963097 1.35935396779666 2.2659 0.9919 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I04 compound treatment -0.8733 -0.749 -0.57 -1.1353 -1.09 -1.0 -0.59375 -0.58054843936903 -0.582690690512587 -1.2463 -0.9629 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I05 compound treatment -0.838 -0.713 -0.54 -0.4122 -0.362 -0.34 -0.568 -0.55479843936903 -0.556845671797169 -0.8292 -0.9782 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I06 compound treatment 5.7714 5.9 1.41 3.6781 3.73 1.54 6.613207547 6.62640910763097 1.86509988414597 2.7786 0.9929 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I07 compound treatment 3.0601 3.18 1.24 3.1344 3.18 1.48 4.051094891 4.06429645163097 1.68893043285839 2.5423 0.9922 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I08 compound treatment -0.2367 -0.112 -0.09 0.4432 0.494 0.46 -0.069230769 -0.0560292083690304 -0.0562359587925292 0.182 0.3887 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I09 compound treatment -1.2585 -1.13 -0.87 -0.392 -0.342 -0.32 -0.153439153 -0.14023759236903 -0.140755075704183 -0.7635 -0.8192 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I10 compound treatment 0.1773 0.302 0.23 0.4444 0.495 0.46 0.529850746 0.54305230663097 0.545056195274879 0.7122 0.9517 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I11 compound treatment -1.531 -1.41 -1.07 -1.6216 -1.57 -1.45 -0.725925926 -0.712724365369031 -0.715354351918321 -1.8726 -0.9631 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I12 compound treatment 3.0682 3.19 1.24 1.0928 1.14 1.01 2.554621849 2.56782340963097 1.48952799350843 2.1603 0.9881 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I13 compound treatment -0.1421 -0.0175 -0.01 0.0473 0.0977 0.09 -0.178082192 -0.16488063136903 -0.165489048681261 -0.051 -0.27 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I14 compound treatment 2.3765 2.5 1.16 2.4964 2.55 1.38 1.664285714 1.67748727463097 1.28001367725111 2.2071 0.9974 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I15 compound treatment 0.1884 0.313 0.24 -0.0167 0.0336 0.03 0.363636364 0.37683792463097 0.378228474359867 0.3743 0.8346 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I16 compound treatment 0.3511 0.476 0.36 1.0 1.05 0.97 1.104 1.11720156063097 1.06811108842832 1.3878 0.9317 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I17 compound treatment -0.9672 -0.843 -0.64 0.0972 0.148 0.14 0.050420168 0.0636217286309696 0.0638564958126071 -0.2555 -0.3868 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I18 compound treatment -1.0 -0.875 -0.67 -0.5381 -0.488 -0.45 -0.346938776 -0.33373721536903 -0.334968721446368 -0.8398 -0.9618 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I19 compound treatment -0.3258 -0.201 -0.15 -0.3408 -0.291 -0.27 -0.442922374 -0.42972081336903 -0.431306503453479 -0.493 -0.9284 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I20 compound treatment 0.9708 1.1 0.84 0.9297 0.98 0.91 0.517948718 0.53115027863097 0.533110248229775 1.3144 0.9779 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I21 compound treatment 2.5698 2.69 1.18 0.8221 0.872 0.81 0.840764331 0.85396589163097 0.857117066078864 1.6446 0.9849 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I22 compound treatment -0.6563 -0.532 -0.41 -0.0066 0.0437 0.04 0.218978102 0.23217966263097 0.233036416545117 -0.0763 -0.1625 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I23 mock treatment 0.1622 0.287 0.22 0.3821 0.432 0.4 0.255172414 0.26837397463097 0.269364287264794 0.5131 0.9682 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 I24 mock treatment -0.3778 -0.253 -0.19 -0.0109 0.0394 0.04 -0.082644628 -0.0694430673690304 -0.0696993155653826 -0.1307 -0.6265 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J01 compound treatment 4.7273 4.85 1.36 3.6042 3.65 1.53 3.940217391 3.95341895163097 1.67783314276571 2.6375 0.9964 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J02 compound treatment -0.3742 -0.25 -0.19 -0.5674 -0.517 -0.48 -0.47260274 -0.45940117936903 -0.461096391404953 -0.6526 -0.9438 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J03 compound treatment 0.9509 1.08 0.82 0.9899 1.04 0.96 0.926136364 0.93933792463097 0.942804125910252 1.5743 0.9976 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J04 compound treatment 0.3313 0.456 0.35 0.4116 0.462 0.43 0.033898305 0.0470998656309696 0.0472736663582939 0.4751 0.8586 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J05 compound treatment -4.2966 -4.17 -3.18 -4.86 -4.81 -4.45 -4.627272727 -4.61407116636903 -4.63109730676026 -7.0831 -0.9878 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J06 compound treatment -0.2415 -0.117 -0.09 0.3598 0.41 0.38 0.52020202 0.53340358063097 0.535371865020513 0.4768 0.7198 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J07 compound treatment 3.5529 3.68 1.28 2.2087 2.26 1.33 4.946308725 4.95951028563097 1.76520802941963 2.5287 0.9892 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J08 compound treatment 0.2675 0.392 0.3 0.1033 0.154 0.14 0.088888889 0.10209044963097 0.102467168208847 0.3141 0.9055 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J09 compound treatment 3.7857 3.91 1.3 2.6476 2.7 1.41 1.813559322 1.82676088263097 1.32340486840915 2.3282 0.9994 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J10 compound treatment 3.0889 3.21 1.24 3.5786 3.63 1.53 3.089041096 3.10224265663097 1.57544409926106 2.5077 0.9948 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J11 compound treatment -0.5692 -0.445 -0.34 -1.0444 -0.994 -0.92 -0.734265734 -0.72106417336903 -0.723724934203486 -1.1452 -0.9394 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J12 compound treatment 0.6864 0.811 0.62 0.1905 0.241 0.22 0.705882353 0.71908391363097 0.721737367213522 0.9028 0.9244 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J13 compound treatment -0.59 -0.465 -0.36 -0.5793 -0.529 -0.49 -0.43107221 -0.41787064936903 -0.419412611788984 -0.73 -0.9916 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J14 compound treatment -0.959 -0.834 -0.64 -0.4684 -0.418 -0.39 0.130434783 0.14363634363097 0.144166368518702 -0.5079 -0.6692 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J15 compound treatment 0.3514 0.476 0.36 0.933 0.983 0.91 0.542857143 0.55605870363097 0.55811058649372 1.0577 0.9376 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J16 compound treatment -2.4178 -2.29 -1.75 -2.219 -2.17 -2.01 -0.700361011 -0.68715945036903 -0.68969510117529 -2.5679 -0.9333 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J17 compound treatment -0.0973 0.0273 0.02 -0.073 -0.0227 -0.02 1.122807018 1.13600857863097 1.07687142886012 0.6216 0.5771 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J18 compound treatment -0.0691 0.0555 0.04 -1.69 -1.64 -1.52 -1.406666667 -1.39346510636903 -1.39860705838404 -1.6596 -0.8038 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J19 compound treatment 1.8354 1.96 1.07 1.5774 1.63 1.18 0.65 0.66320156063097 0.665648805693267 1.6858 0.9749 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J20 compound treatment 0.0667 0.191 0.15 0.446 0.496 0.46 0.440816327 0.45401788763097 0.455693235066284 0.6127 0.9235 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J21 compound treatment 0.1845 0.309 0.24 -0.0326 0.0178 0.02 0.158139535 0.17134109563097 0.171973352361265 0.245 0.8378 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J22 compound treatment 0.744 0.869 0.66 0.4767 0.527 0.49 0.797927461 0.81112902163097 0.814122126006634 1.1345 0.9799 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J23 mock treatment -0.0172 0.107 0.08 0.4348 0.485 0.45 0.309090909 0.32229246963097 0.323481744056334 0.4934 0.8818 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 J24 mock treatment -0.0351 0.0896 0.07 -0.36 -0.31 -0.29 -0.362831858 -0.34963029736903 -0.350920449669112 -0.3287 -0.7172 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K01 compound treatment 0.0714 0.196 0.15 0.0127 0.063 0.06 0.181818182 0.19501974263097 0.195739374686344 0.2331 0.9205 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K02 compound treatment 0.397 0.522 0.4 -0.191 -0.141 -0.13 -0.352601156 -0.33939959536903 -0.340651995895836 -0.0421 -0.0779 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K03 compound treatment 0.4061 0.531 0.41 1.6023 1.65 1.19 0.993243243 1.00644480363097 1.01015863246125 1.504 0.9327 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K04 compound treatment 0.0259 0.151 0.11 0.0292 0.0795 0.07 0.02764977 0.0408513306309696 0.0410020739692087 0.1325 0.93 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K05 compound treatment 2.0483 2.17 1.11 1.5798 1.63 1.18 2.431654676 2.44485623663097 1.4664267385765 2.1701 0.9925 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K06 compound treatment -1.3979 -1.27 -0.97 -1.1711 -1.12 -1.04 -0.982300885 -0.96909932436903 -0.972675346618105 -1.7217 -0.9995 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K07 compound treatment -2.5539 -2.43 -1.85 -1.5667 -1.52 -1.4 -4.204678363 -4.19147680236903 -4.20694354961035 -4.3098 -0.8966 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K08 compound treatment 0.8814 1.01 0.77 1.0409 1.09 0.99 0.948905109 0.96210666963097 0.965656888654003 1.5729 0.994 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K09 compound treatment 0.1132 0.238 0.18 -0.5616 -0.511 -0.47 -0.295454545 -0.28225298436903 -0.283294511203887 -0.3321 -0.5718 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K10 compound treatment -1.0564 -0.932 -0.71 -3.9303 -3.88 -3.59 -3.772972973 -3.75977141236903 -3.77364514634446 -4.6635 -0.8868 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K11 compound treatment 3.3917 3.52 1.27 2.6131 2.66 1.4 2.728 2.74120156063097 1.51978762444131 2.4202 0.9973 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K12 compound treatment 1.6 1.72 1.02 0.1566 0.207 0.19 0.977777778 0.99097933863097 0.994636099165423 1.2761 0.8859 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K13 compound treatment -0.016 0.109 0.08 -0.2012 -0.151 -0.14 0.075862069 0.0890636296309696 0.0893922786281723 0.0188 0.1016 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K14 compound treatment 0.6632 0.788 0.6 0.8275 0.878 0.81 1.533333333 1.54653489363097 1.23815830113624 1.5312 0.9579 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K15 compound treatment -2.6516 -2.53 -1.93 -2.7844 -2.73 -2.53 -1.896226415 -1.88302485436903 -1.88997330496172 -3.6661 -0.9905 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K16 compound treatment 0.4548 0.579 0.44 0.1254 0.176 0.16 0.304147465 0.31734902563097 0.31852005851464 0.5331 0.9374 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K17 compound treatment -2.6938 -2.57 -1.96 -3.2458 -3.2 -2.96 -2.64953271 -2.63633114936903 -2.64605933574684 -4.368 -0.9866 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K18 compound treatment 1.5639 1.69 1.02 1.0906 1.14 1.01 3.672268908 3.68547046863097 1.64913318570861 2.1234 0.9715 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K19 compound treatment -0.2778 -0.153 -0.12 0.1675 0.218 0.2 -0.123376623 -0.11017506236903 -0.110581613549511 -0.0149 -0.0576 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K20 compound treatment 1.43 1.55 0.98 1.152 1.2 1.04 1.139053254 1.15225481463097 1.0843250155913 1.7937 0.9992 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K21 compound treatment 1.1078 1.23 0.89 1.2641 1.31 1.08 1.079310345 1.09251190563097 1.05638976470799 1.7502 0.9967 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K22 compound treatment -2.383 -2.26 -1.72 -5.625 -5.57 -5.16 -5.698170732 -5.68496917136903 -5.70594697594583 -7.2696 -0.9219 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K23 mock treatment 0.5904 0.715 0.55 0.1131 0.163 0.15 0.213740458 0.22694201863097 0.227779445391537 0.5339 0.8748 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 K24 mock treatment 0.0742 0.199 0.15 0.4788 0.529 0.49 0.028735632 0.0419371926309696 0.0420919428512422 0.3948 0.7671 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L01 compound treatment -1.0909 -0.966 -0.74 -1.3755 -1.33 -1.23 -2.302325581 -2.28912402036903 -2.29757099605242 -2.4607 -0.909 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L02 compound treatment 0.4009 0.526 0.4 0.3262 0.377 0.35 0.123076923 0.13627848363097 0.136781357668006 0.5118 0.9327 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L03 compound treatment -0.7895 -0.665 -0.51 -1.3066 -1.26 -1.16 -0.852941176 -0.83973961536903 -0.842838294186028 -1.4511 -0.9525 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L04 compound treatment 1.8945 2.02 1.08 1.9068 1.96 1.27 1.147058824 1.16026038463097 1.08795979048331 1.9853 0.9972 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L05 compound treatment -1.7074 -1.58 -1.21 -2.1604 -2.11 -1.95 -2.65034965 -2.63714808936903 -2.646879290294 -3.3535 -0.9569 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L06 compound treatment -0.2021 -0.0775 -0.06 -0.2174 -0.167 -0.15 -0.141975309 -0.12877374836903 -0.129248929578721 -0.1981 -0.9429 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L07 compound treatment -0.1907 -0.0661 -0.05 -0.1548 -0.104 -0.1 -0.277419355 -0.26421779436903 -0.265192770501513 -0.2381 -0.8302 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L08 compound treatment 0.3491 0.474 0.36 0.2797 0.33 0.31 0.138686131 0.15188769163097 0.152448164382291 0.4732 0.9515 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L09 compound treatment -0.2069 -0.0823 -0.06 -0.0379 0.0124 0.01 0.668874172 0.68207573263097 0.684592624278821 0.3657 0.5318 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L10 compound treatment 0.2018 0.326 0.25 -0.102 -0.0517 -0.05 -0.941176471 -0.92797491036903 -0.931399181589345 -0.4216 -0.4367 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L11 compound treatment -0.15 -0.0254 -0.02 -0.0403 0.00999 0.01 0.144 0.15720156063097 0.157781641809719 0.0853 0.5355 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L12 compound treatment 2.0522 2.18 1.11 1.1215 1.17 1.03 -0.510204082 -0.49700252136903 -0.498836484131742 0.9447 0.5937 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L13 compound treatment 1.2901 1.41 0.95 0.7206 0.771 0.71 -0.390728477 -0.37752691636903 -0.378920008509962 0.7408 0.5946 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L14 compound treatment -0.2008 -0.0761 -0.06 -0.5361 -0.486 -0.45 -0.67114094 -0.65793937936903 -0.660367206734092 -0.6745 -0.842 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L15 compound treatment -1.0284 -0.904 -0.69 -0.4462 -0.396 -0.37 -0.034482759 -0.0212811983690304 -0.0213597269954993 -0.6221 -0.7963 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L16 compound treatment 1.5382 1.66 1.01 1.0637 1.11 1.0 1.33557047 1.34877203063097 1.16692383469954 1.8349 0.9974 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L17 compound treatment 1.6795 1.8 1.04 0.308 0.358 0.33 -0.096899225 -0.0836976643690304 -0.0840065127011393 0.7441 0.679 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L18 compound treatment 1.2994 1.42 0.95 0.7212 0.772 0.71 0.859060403 0.87226196363097 0.875480651448131 1.4669 0.9933 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L19 compound treatment -0.1436 -0.0189 -0.01 -1.3155 -1.27 -1.17 -1.692857143 -1.67965558236903 -1.68585359074887 -1.6581 -0.8076 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L20 compound treatment 0.1514 0.276 0.21 -0.1618 -0.111 -0.1 0.1171875 0.13038906063097 0.130870202419151 0.1376 0.5122 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L21 compound treatment -1.4188 -1.29 -0.99 -2.9886 -2.94 -2.72 -1.5175 -1.50429843936903 -1.50984937161422 -3.0128 -0.9228 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L22 compound treatment -1.5078 -1.38 -1.06 -2.0113 -1.96 -1.82 -2.40192926 -2.38872769936903 -2.39754221732929 -3.042 -0.9544 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L23 mock treatment 0.373 0.498 0.38 -0.0631 -0.0127 -0.01 0.291666667 0.30486822763097 0.305993205780917 0.3891 0.7976 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 L24 mock treatment -0.1373 -0.0126 -0.01 -0.376 -0.326 -0.3 -0.188034188 -0.17483262736903 -0.175477768016242 -0.281 -0.805 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M01 compound treatment 1.6042 1.73 1.03 0.7248 0.775 0.72 0.162303665 0.17550522563097 0.176152848197515 1.1079 0.8767 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M02 compound treatment 1.3564 1.48 0.97 1.5252 1.58 1.17 1.421428571 1.43463013163097 1.19915020064019 1.924 0.9957 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M03 compound treatment -0.5391 -0.414 -0.32 -0.4698 -0.419 -0.39 -0.115183246 -0.10198168536903 -0.102358002601648 -0.4659 -0.9114 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M04 compound treatment -2.2772 -2.15 -1.64 -1.8259 -1.78 -1.64 -1.019230769 -1.00602920836903 -1.00974150363318 -2.4806 -0.9789 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M05 compound treatment 1.0305 1.16 0.87 0.5337 0.584 0.54 0.316455696 0.32965725663097 0.330873707467987 1.0049 0.9343 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M06 compound treatment 0.9339 1.06 0.81 1.2759 1.33 1.09 1.111111111 1.12431267163097 1.07144030932103 1.7114 0.9918 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M07 compound treatment 0.0 0.125 0.1 -0.3951 -0.345 -0.32 -0.054347826 -0.0411462653690304 -0.0412980970303741 -0.1532 -0.4565 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M08 compound treatment -0.2285 -0.104 -0.08 -0.3993 -0.349 -0.32 -0.244837758 -0.23163619736903 -0.23249094587071 -0.3666 -0.903 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M09 compound treatment 0.5036 0.628 0.48 0.4845 0.535 0.5 0.169811321 0.18301288163097 0.183688207802521 0.6688 0.9375 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M10 compound treatment 0.4 0.525 0.4 0.1481 0.198 0.18 0.148148148 0.16134970863097 0.161945096671635 0.4307 0.9178 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M11 compound treatment 2.2815 2.41 1.14 1.4071 1.46 1.13 1.444906445 1.45810800563097 1.20760304775892 2.0108 0.9996 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M12 compound treatment 0.7766 0.901 0.69 0.5591 0.609 0.56 1.582608696 1.59581025663097 1.25435902848929 1.4471 0.941 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M13 compound treatment 1.0162 1.14 0.86 0.5477 0.598 0.55 -0.362385321 -0.34918376036903 -0.350472264926505 0.6161 0.5682 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M14 compound treatment 0.5622 0.687 0.52 0.8779 0.928 0.86 0.563218391 0.57641995163097 0.578546968459905 1.1329 0.9757 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M15 compound treatment -3.0917 -2.97 -2.26 -2.8215 -2.77 -2.57 -3.342245989 -3.32904442836903 -3.34132875944289 -4.7178 -0.9864 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M16 compound treatment 3.1006 3.23 1.24 2.3394 2.39 1.36 2.482993197 2.49619475763097 1.47624794799349 2.3529 0.9975 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M17 compound treatment -1.8084 -1.68 -1.28 -2.4551 -2.4 -2.23 -2.007042254 -1.99384069336903 -2.00119805963821 -3.1828 -0.9769 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M18 compound treatment 7.1133 7.24 1.46 3.9376 3.99 1.56 -0.123228589 -0.11002702836903 -0.110433033297063 1.68 0.7851 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M19 compound treatment 0.5029 0.628 0.48 0.4878 0.538 0.5 1.251748252 1.26494981263097 1.13330587031159 1.2185 0.9179 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M20 compound treatment 3.5103 3.63 1.28 3.6972 3.75 1.54 3.669117647 3.68231920763097 1.64877860183458 2.5789 0.9946 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M21 compound treatment 0.6696 0.794 0.61 0.1618 0.212 0.2 0.351415094 0.36461665463097 0.365962107296714 0.6746 0.9182 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M22 compound treatment -2.7466 -2.62 -2.0 -2.5379 -2.49 -2.3 -2.527777778 -2.51457621736903 -2.52385512230085 -3.9422 -0.9956 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M23 mock treatment 0.5798 0.704 0.54 0.3577 0.408 0.38 0.158940397 0.17214195763097 0.172777169579846 0.6283 0.9247 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 M24 mock treatment 0.2083 0.333 0.25 0.1717 0.222 0.21 -0.05785124 -0.0446496793690304 -0.0448144387933976 0.2395 0.726 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N01 compound treatment -2.695 -2.57 -1.96 -2.7513 -2.7 -2.5 -1.782841823 -1.76964026236903 -1.77617031846541 -3.6019 -0.9892 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N02 compound treatment -3.2116 -3.09 -2.36 -3.8032 -3.75 -3.48 -3.460784314 -3.44758275336903 -3.46030449645723 -5.3642 -0.986 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N03 compound treatment 0.688 0.813 0.62 2.4108 2.46 1.37 1.980392157 1.99359371763097 1.36723736651054 1.9383 0.9537 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N04 compound treatment -0.1757 -0.0511 -0.04 -0.1876 -0.137 -0.13 -0.116129032 -0.10292747136903 -0.103307278596629 -0.1556 -0.9238 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N05 compound treatment -4.4329 -4.31 -3.29 -5.5495 -5.5 -5.09 -4.645390071 -4.63218851036903 -4.64928150461477 -7.5223 -0.9847 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N06 compound treatment 0.8946 1.02 0.78 0.8314 0.882 0.82 0.569565217 0.58276677763097 0.58491721454742 1.2581 0.9904 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N07 compound treatment 0.9912 1.12 0.85 0.0926 0.143 0.13 1.41025641 1.42345797063097 1.19507524540709 1.258 0.8538 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N08 compound treatment -2.0698 -1.95 -1.48 -2.1945 -2.14 -1.99 -2.694029851 -2.68082829036903 -2.69072067329743 -3.5568 -0.9722 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N09 compound treatment 1.2974 1.42 0.95 1.1259 1.18 1.03 1.476309227 1.48951078763097 1.21868101248134 1.8453 0.9944 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N10 compound treatment -0.5543 -0.43 -0.33 -0.226 -0.176 -0.16 -0.574766355 -0.56156479436903 -0.563636994966496 -0.6087 -0.9057 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N11 compound treatment -0.6254 -0.501 -0.38 -2.0709 -2.02 -1.87 -0.606779661 -0.59357810036903 -0.595768431576686 -1.6448 -0.8222 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N12 compound treatment 1.2826 1.41 0.95 0.9561 1.01 0.93 1.296 1.30920156063097 1.15133296495708 1.7491 0.9951 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N13 compound treatment -0.1283 -0.00361 0.0 0.5074 0.558 0.52 0.490671642 0.50387320263097 0.505732518531839 0.5886 0.8142 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N14 compound treatment -0.4436 -0.319 -0.24 -1.3168 -1.27 -1.17 -2.407713499 -2.39451193836903 -2.40334780044422 -2.2052 -0.8212 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N15 compound treatment 0.9461 1.07 0.82 0.7412 0.791 0.73 0.440217391 0.45341895163097 0.455092088964174 1.1576 0.9743 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N16 compound treatment 0.76 0.885 0.68 0.4726 0.523 0.48 0.537190083 0.55039164363097 0.552422614774831 0.9883 0.9906 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N17 compound treatment -1.5474 -1.42 -1.09 -1.1799 -1.13 -1.05 -1.515151515 -1.50194995436903 -1.50749222059372 -2.101 -0.9855 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N18 compound treatment 0.5313 0.656 0.5 0.9161 0.966 0.89 0.167420814 0.18062237463097 0.181288879718858 0.9103 0.8742 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N19 compound treatment -0.7287 -0.604 -0.46 -0.1724 -0.122 -0.11 -0.021052632 -0.0078510713690304 -0.00788004219295808 -0.336 -0.7077 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N20 compound treatment 0.599 0.724 0.55 0.7399 0.79 0.73 0.376 0.38920156063097 0.390637732760279 0.9668 0.9702 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N21 compound treatment -1.861 -1.74 -1.33 -2.2193 -2.17 -2.01 -2.93639576 -2.92319419936903 -2.93398092394147 -3.6185 -0.9536 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N22 compound treatment -2.2346 -2.11 -1.61 -1.5664 -1.52 -1.4 -2.657142857 -2.64394129636903 -2.65369756454848 -3.2722 -0.9605 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N23 mock treatment 0.4084 0.533 0.41 0.3447 0.395 0.37 0.453781513 0.46698307363097 0.468706263214589 0.7166 0.9948 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 N24 mock treatment 0.7564 0.881 0.67 0.6388 0.689 0.64 0.593073593 0.60627515363097 0.608512337564471 1.1079 0.9992 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O01 compound treatment 0.3 0.425 0.32 0.4938 0.544 0.5 -0.099337748 -0.0861361873690304 -0.0864540339661093 0.4281 0.7072 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O02 compound treatment 0.6826 0.807 0.62 0.8895 0.94 0.87 0.656666667 0.66986822763097 0.672340073009168 1.2463 0.9887 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O03 compound treatment 2.779 2.9 1.21 2.9574 3.01 1.45 2.661971831 2.67517339163097 1.50856371456414 2.4078 0.9956 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O04 compound treatment -2.8684 -2.74 -2.09 -3.3371 -3.29 -3.04 -3.265700483 -3.25249892236903 -3.26450079691275 -4.8507 -0.984 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O05 compound treatment 1.5344 1.66 1.01 1.0669 1.12 1.0 1.038251366 1.05145292663097 1.03631969567052 1.7598 0.9999 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O06 compound treatment -1.2779 -1.15 -0.88 -0.5782 -0.528 -0.49 -0.734317343 -0.72111578236903 -0.723776733643132 -1.2081 -0.9744 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O07 compound treatment 1.8235 1.95 1.07 1.1169 1.17 1.02 1.531400966 1.54460252663097 1.23751132760897 1.9228 0.9966 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O08 compound treatment -0.6085 -0.484 -0.37 -0.6382 -0.588 -0.54 -0.5 -0.48679843936903 -0.488594748587523 -0.8095 -0.988 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O09 compound treatment 1.8978 2.02 1.08 1.6788 1.73 1.21 1.569832402 1.58303396263097 1.25021256429424 2.0463 0.9982 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O10 compound treatment -0.3386 -0.214 -0.16 -0.8345 -0.784 -0.73 -0.586080586 -0.57287902536903 -0.574992976012925 -0.8455 -0.899 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O11 compound treatment -0.7097 -0.585 -0.45 -1.1637 -1.11 -1.03 -0.167938931 -0.15473737036903 -0.155308358569402 -0.9427 -0.8311 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O12 compound treatment -0.9585 -0.834 -0.64 -0.869 -0.819 -0.76 -0.357526882 -0.34432532136903 -0.345595898057274 -1.0046 -0.9583 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O13 compound treatment -0.022 0.103 0.08 -0.0039 0.0464 0.04 -0.073333333 -0.0601317723690304 -0.060353661447333 0.0352 0.3264 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O14 compound treatment -0.756 -0.631 -0.48 -1.2777 -1.23 -1.14 -1.757647059 -1.74444549836903 -1.75088258459704 -1.9452 -0.908 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O15 compound treatment -0.4894 -0.365 -0.28 0.2 0.25 0.23 0.230392157 0.24359371763097 0.244492589946819 0.1143 0.2615 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O16 compound treatment 0.4029 0.528 0.4 2.0242 2.07 1.29 2.209125475 2.22232703563097 1.42063390725736 1.8 0.9166 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O17 compound treatment 1.0364 1.16 0.87 0.7026 0.753 0.7 0.873925501 0.88712706163097 0.890400602361394 1.4193 0.9944 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O18 compound treatment 3.0503 3.17 1.24 5.7143 5.76 1.69 4.419354839 4.43255639963097 1.72294096499443 2.6827 0.99 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O19 compound treatment -2.5629 -2.44 -1.86 -2.201 -2.15 -1.99 -2.63022508 -2.61702351936903 -2.62668045968081 -3.7405 -0.9882 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O20 compound treatment 0.0372 0.162 0.12 0.2304 0.281 0.26 0.101265823 0.11446738363097 0.114889773679507 0.2877 0.9285 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O21 compound treatment -0.1805 -0.0558 -0.04 -0.8089 -0.759 -0.7 -0.668621701 -0.65542014036903 -0.657838671623272 -0.8099 -0.8408 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O22 compound treatment -1.3893 -1.26 -0.97 -1.3267 -1.28 -1.18 -1.182080925 -1.16887936436903 -1.17319258439546 -1.9169 -0.9959 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O23 mock treatment 0.3632 0.488 0.37 0.1732 0.223 0.21 0.197247706 0.21044926663097 0.211225834358188 0.4564 0.9599 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 O24 mock treatment 0.6062 0.731 0.56 0.6269 0.677 0.63 -1.361581921 -1.34838036036903 -1.35335594754327 -0.0974 -0.0611 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P01 compound treatment -2.0717 -1.95 -1.49 -1.6187 -1.57 -1.45 -1.845588235 -1.83238667436903 -1.83914826768736 -2.7582 -0.994 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P02 compound treatment 0.3272 0.452 0.34 0.2405 0.291 0.27 -0.167785235 -0.15458367436903 -0.155154095423908 0.2649 0.5708 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P03 compound treatment 1.2422 1.37 0.93 1.4662 1.52 1.15 0.511450382 0.52465194263097 0.52658793306321 1.5072 0.9587 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P04 compound treatment 1.0145 1.14 0.86 1.2579 1.31 1.08 1.408805031 1.42200659163097 1.1945433417895 1.8107 0.9915 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P05 compound treatment 4.6329 4.76 1.36 3.4671 3.52 1.52 3.424460432 3.43766199263097 1.61990735136559 2.5926 0.9974 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P06 compound treatment 0.3837 0.508 0.39 0.2667 0.317 0.29 0.4765625 0.48976406063097 0.491571313131898 0.6772 0.9793 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P07 compound treatment -0.9417 -0.817 -0.62 -1.7037 -1.65 -1.53 -1.796178344 -1.78297678336903 -1.78955605185739 -2.2771 -0.9347 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P08 compound treatment 1.1117 1.24 0.9 0.6433 0.694 0.64 0.696551724 0.70975328463097 0.7123723077521 1.2991 0.99 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P09 compound treatment 0.9737 1.1 0.84 0.9104 0.961 0.89 1.014354067 1.02755562763097 1.02429204919872 1.5889 0.9964 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P10 compound treatment -1.1197 -0.995 -0.76 -0.6236 -0.573 -0.53 -0.127572016 -0.11437045536903 -0.114792487747706 -0.8111 -0.8689 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P11 compound treatment -1.6343 -1.51 -1.15 -0.9558 -0.905 -0.84 -0.863636364 -0.85043480336903 -0.853572947934569 -1.642 -0.9886 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P12 compound treatment -0.8989 -0.774 -0.59 -1.2038 -1.15 -1.07 -0.932885906 -0.91968434536903 -0.923078024013174 -1.4907 -0.9741 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P13 compound treatment -2.6176 -2.49 -1.9 -1.4444 -1.39 -1.29 -1.201492537 -1.18829097636903 -1.19267582615998 -2.5323 -0.9777 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P14 compound treatment -0.9581 -0.833 -0.64 -0.3781 -0.328 -0.3 -0.834437086 -0.82123552536903 -0.824265923220523 -1.0183 -0.939 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P15 compound treatment -0.627 -0.502 -0.38 -0.3875 -0.337 -0.31 -0.433121019 -0.41991945836903 -0.421468980990899 -0.6449 -0.9927 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P16 compound treatment 3.1471 3.27 1.25 2.2388 2.29 1.34 2.659863946 2.67306550663097 1.50819948945522 2.363 0.9969 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P17 compound treatment 2.2473 2.37 1.14 1.4982 1.55 1.16 1.712121212 1.72532277263097 1.29438811624114 2.0747 0.9984 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P18 compound treatment 4.8344 4.96 1.37 3.6642 3.71 1.54 3.543624161 3.55682572163097 1.63430933658059 2.6192 0.9973 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P19 compound treatment 0.8871 1.01 0.77 -0.1935 -0.143 -0.13 0.184713376 0.19791493663097 0.198645252088859 0.4839 0.5987 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P20 compound treatment 3.9581 4.08 1.31 0.0545 0.105 0.1 2.584158416 2.59735997663097 1.49486648742865 1.6771 0.842 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P21 compound treatment 0.9801 1.1 0.84 0.6784 0.729 0.67 0.486486486 0.49968804663097 0.501531919108657 1.1658 0.9792 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P22 compound treatment 0.2412 0.366 0.28 -0.0224 0.0279 0.03 0.173333333 0.18653489363097 0.187223216193043 0.2842 0.843 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P23 mock treatment 0.2483 0.373 0.28 -0.1667 -0.116 -0.11 -0.031847134 -0.0186455733690304 -0.018714376414846 0.0913 0.2995 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2057 P24 mock treatment -0.0993 0.0253 0.02 0.3071 0.357 0.33 0.556451613 0.56965317363097 0.571755220729689 0.5323 0.8054 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A01 compound treatment -4.9513 -4.83 -3.68 -5.1429 -5.09 -4.72 -4.764940239 -4.75173867836903 -4.76927281837754 -7.6026 -0.9936 3064365 Maybridge4_003169 Clc1ccccc1CN2C(=O)CNC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A02 compound treatment -3.5613 -3.44 -2.62 -3.1414 -3.09 -2.86 -3.54214123 -3.52893966936903 -3.54196162331738 -5.2116 -0.9917 3178262 Maybridge4_003170 Cc1cc(SCC(=O)NN)c(C)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A03 compound treatment -2.1293 -2.0 -1.53 -3.7449 -3.69 -3.42 -2.284263959 -2.27106239836903 -2.27944272581472 -4.1744 -0.9517 1123055 Maybridge4_003171 Clc1ccccc1OCCN2C(=O)CNC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A04 compound treatment 0.4408 0.565 0.43 0.2128 0.263 0.24 0.088050314 0.10125187463097 0.101625498827516 0.4484 0.8866 3178263 Maybridge4_003172 CC(=O)N1c2ccccc2C=Cc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A05 compound treatment -0.3792 -0.255 -0.19 -0.5838 -0.533 -0.49 0.276923077 0.29012463763097 0.29119521123791 -0.2292 -0.3786 3178264 Maybridge4_003173 COc1nc(NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A06 compound treatment 4.7382 4.86 1.36 4.2591 4.31 1.59 2.516905738 2.53010729863097 1.48259535372582 2.5599 0.998 1697760 Maybridge4_003174 S=C(NC1CC2CC1C=C2)Nc3ccc4[nH]ccc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A07 compound treatment -0.0065 0.118 0.09 0.72 0.77 0.71 0.611570248 0.62477180863097 0.627077246094476 0.8259 0.8657 3064405 Maybridge4_003175 CNc1nc2c(Cl)cc(Cl)cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A08 compound treatment -0.1687 -0.044 -0.03 -0.375 -0.325 -0.3 -0.444444444 -0.43124288336903 -0.432834189963622 -0.4429 -0.8387 3064407 Maybridge4_003176 CC(C)OC(=S)Nc1cccc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A09 compound treatment 0.6841 0.809 0.62 0.4765 0.527 0.49 0.261589404 0.27479096463097 0.27580495626078 0.7972 0.9563 3178265 Maybridge4_003177 CCN(C(=O)c1cnccc1C(F)(F)F)c2c(C)cccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A10 compound treatment -1.083 -0.958 -0.73 -1.0036 -0.953 -0.88 -1.201581028 -1.18837946736903 -1.19276464369595 -1.6205 -0.9796 1316937 Maybridge4_003178 Cc1ccc(C)c(COc2ccc(C)nc2NC(=S)NCc3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A11 compound treatment 0.6216 0.746 0.57 0.3571 0.407 0.38 -0.553846154 -0.54064459336903 -0.542639597437358 0.2333 0.2674 3064408 Maybridge4_003179 CC1(C)ONC(=O)N(C1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A12 compound treatment 1.3737 1.5 0.97 0.783 0.833 0.77 3.04040404 3.05360560063097 1.56845976431856 1.9114 0.956 1490878 Maybridge4_003180 COc1ccccc1C2CCN(CC2)C(=O)c3cccnc3Sc4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A13 compound treatment 0.7534 0.878 0.67 0.7097 0.76 0.7 0.510416667 0.52361822763097 0.525550403606068 1.0966 0.9926 3064412 Maybridge4_003181 FC(F)(F)c1cccc(c1)n2c(noc2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A14 compound treatment -0.3565 -0.232 -0.18 -0.5519 -0.502 -0.46 -0.518272425 -0.50507086436903 -0.506934599698244 -0.663 -0.9339 1158023 Maybridge4_003182 Sc1nnc(CSCc2cccc3ccccc23)n1C4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A15 compound treatment -0.308 -0.183 -0.14 -1.8959 -1.85 -1.71 -0.636015326 -0.62281376536903 -0.625111977560479 -1.4284 -0.7826 3064413 Maybridge4_003183 Brc1ccc(cc1)C(=O)CSc2nc(c3cccs3)c(C#N)c(=O)[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A16 compound treatment -1.3658 -1.24 -0.95 -0.3514 -0.301 -0.28 0.084507042 0.0977086026309696 0.098069151986591 -0.6511 -0.6563 1059941 Maybridge4_003184 OC(=O)c1cc2cc(Cl)ccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A17 compound treatment 0.5502 0.675 0.51 1.702 1.75 1.22 1.623529412 1.63673097263097 1.26739298376086 1.7318 0.9457 3178266 Maybridge4_003185 Cc1cc(C)cc(Sc2ccc3nnc(c4ccccc4)n3n2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A18 compound treatment 3.4615 3.59 1.27 2.687 2.74 1.41 6.274368231 6.28756979163097 1.84796134363715 2.6197 0.9872 3178267 Maybridge4_003186 CC(C)c1ccc(/C=C/2\CSc3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A19 compound treatment 1.0186 1.14 0.86 0.995 1.05 0.97 0.834437086 0.84763864663097 0.850766473246164 1.5493 0.9983 3064415 Maybridge4_003187 Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A20 compound treatment 0.8038 0.928 0.71 0.8238 0.874 0.81 0.446366782 0.45956834263097 0.461264171507219 1.1426 0.9763 3178268 Maybridge4_003188 O=C(/C=C\1/Nc2ccccc2OC1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A21 compound treatment -0.2687 -0.144 -0.11 -0.2035 -0.153 -0.14 -0.48255814 -0.46935657936903 -0.471088527300855 -0.4173 -0.8278 3064418 Maybridge4_003189 CCOC(=O)CSc1nc2cccnc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A22 compound treatment -1.5077 -1.38 -1.06 -1.973 -1.92 -1.78 -1.562857143 -1.54965558236903 -1.55537388461278 -2.5352 -0.9792 3178269 Maybridge4_003190 COc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A23 mock treatment 0.377 0.502 0.38 0.2113 0.262 0.24 0.044117647 0.0573192076309696 0.0575307182126338 0.3941 0.863 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 A24 mock treatment 0.598 0.723 0.55 0.1809 0.231 0.21 0.160714286 0.17391584663097 0.174557604313985 0.5428 0.88 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B01 compound treatment -1.8941 -1.77 -1.35 -2.9598 -2.91 -2.69 -1.119266055 -1.10606449436903 -1.11014592456026 -2.9759 -0.9267 1225177 Maybridge4_003191 CCOC(=O)c1c(C)c(=O)oc2n(nc(O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B02 compound treatment 1.2308 1.36 0.93 1.2333 1.28 1.07 0.924657534 0.93785909463097 0.941319838957751 1.6987 0.998 1739696 Maybridge4_003192 O=C1N(Cc2ccccc2)S(=O)(=O)c3ccccc3S(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B03 compound treatment 0.9965 1.12 0.86 1.4011 1.45 1.13 0.371859296 0.38506085663097 0.386481749367075 1.3685 0.9324 3064449 Maybridge4_003193 CC(=O)OC[C@H]1O[C@@H](NC(=O)N)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B04 compound treatment -0.234 -0.109 -0.08 0.0307 0.081 0.08 0.595890411 0.60909197163097 0.611339549755847 0.3481 0.56 2101805 Maybridge4_003194 CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B05 compound treatment 0.1875 0.312 0.24 0.3274 0.378 0.35 0.346733668 0.35993522863097 0.361263406613808 0.548 0.985 1443369 Maybridge4_003195 CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B06 compound treatment 0.9654 1.09 0.83 0.3902 0.441 0.41 0.437751004 0.45095256463097 0.452616600879728 0.9771 0.9476 1585673 Maybridge4_003196 CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B07 compound treatment 2.6612 2.79 1.19 1.6532 1.7 1.2 2.644787645 2.65798920563097 1.5055835334595 2.2541 0.9939 3064452 Maybridge4_003197 CC(=O)OC[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B08 compound treatment 2.0 2.12 1.1 0.8526 0.903 0.84 2.16 2.17320156063097 1.40975082918888 1.9323 0.9786 3178366 Maybridge4_003198 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B09 compound treatment 0.3561 0.481 0.37 0.4723 0.523 0.48 0.282798834 0.29600039463097 0.29709265005858 0.6627 0.9803 1005564 Maybridge4_003199 CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B10 compound treatment 0.7008 0.825 0.63 -0.2823 -0.232 -0.21 -0.916256158 -0.90305459736903 -0.906386911458119 -0.2836 -0.2522 3178367 Maybridge4_003200 Cc1nn(c(O)c1Cc2c(Cl)cccc2Cl)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B11 compound treatment 2.3171 2.44 1.15 1.8874 1.94 1.26 1.625 1.63820156063097 1.26785453607282 2.1255 0.999 1167085 Maybridge4_003201 COc1ccc(CC2CCc3ncc(C)cc3C2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B12 compound treatment -1.0408 -0.916 -0.7 -1.125 -1.07 -1.0 -1.305555556 -1.29235399536903 -1.29712284261194 -1.7271 -0.9713 3178368 Maybridge4_003202 N/N=C(/Cn1nnc(n1)N2CCCCC2)\c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B13 compound treatment -1.2475 -1.12 -0.86 -0.6569 -0.607 -0.56 -0.341584158 -0.32838259736903 -0.329594344653206 -1.0092 -0.9378 3064453 Maybridge4_003203 S=c1sc2ccccc2n1CCn3c(=S)sc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B14 compound treatment 1.3136 1.44 0.95 0.6792 0.73 0.68 0.620915033 0.63411659363097 0.636456513792206 1.3087 0.9829 1238987 Maybridge4_003204 CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B15 compound treatment 0.3209 0.446 0.34 0.7188 0.769 0.71 -1.247311828 -1.23411026736903 -1.23866419250647 -0.1077 -0.0733 3178369 Maybridge4_003205 CC1CN=C(S1)N(CCc2ccccc2)C(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B16 compound treatment 0.4886 0.613 0.47 0.0504 0.101 0.09 0.354330709 0.36753226963097 0.368888481053683 0.537 0.8903 1004236 Maybridge4_003206 Cc1ccccc1NC(=N)NC(=N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B17 compound treatment -1.298 -1.17 -0.9 -1.2822 -1.23 -1.14 0.395522388 0.40872394863097 0.410232159293469 -0.9387 -0.6229 1381247 Maybridge4_003207 Sc1nnc(CCCc2nnc(S)o2)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B18 compound treatment 3.5446 3.67 1.28 2.6576 2.71 1.41 3.639676113 3.65287767363097 1.64544548681722 2.5042 0.9946 1184925 Maybridge4_003208 CN(C)C(=O)Oc1nc(SCC(=O)c2ccc(Cl)cc2)nc(C)c1CC(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B19 compound treatment -2.8744 -2.75 -2.1 -1.7375 -1.69 -1.56 -1.906329114 -1.89312755336903 -1.90011328339788 -3.2105 -0.9929 3064457 Maybridge4_003209 COc1ccccc1C2CCN(CCCOc3ccc(Cl)cc3)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B20 compound treatment 0.8414 0.966 0.74 0.0023 0.0526 0.05 1.631578947 1.64478050763097 1.26991365579937 1.1869 0.8079 3178370 Maybridge4_003210 CCNC(=S)NCC1CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B21 compound treatment -2.2465 -2.12 -1.62 -2.3769 -2.33 -2.15 -2.88028169 -2.86708012936903 -2.87765979037455 -3.8401 -0.974 1489027 Maybridge4_003211 Oc1c(Cl)c(=O)n(Cc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B22 compound treatment 5.1959 5.32 1.38 3.596 3.65 1.53 2.965909091 2.97911065163097 1.55746985188516 2.5814 0.9987 1250091 Maybridge4_003212 O=C(Nc1ccc(cc1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4)C5CC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B23 mock treatment 0.6477 0.772 0.59 0.0703 0.121 0.11 0.144578313 0.15777987363097 0.158362088811986 0.4962 0.7997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 B24 mock treatment -1.2353 -1.11 -0.85 -1.877 -1.83 -1.69 -1.133333333 -1.12013177236903 -1.12426511148006 -2.115 -0.961 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C01 compound treatment 0.1571 0.282 0.21 0.0867 0.137 0.13 0.006802721 0.0200042816309696 0.0200780983744037 0.209 0.8344 3064501 Maybridge4_003213 O=C(Nc1ccccc1)Nc2ccc3nnsc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C02 compound treatment -0.6685 -0.544 -0.42 -1.2827 -1.23 -1.14 -1.856179775 -1.84297821436903 -1.84977889096989 -1.9664 -0.8887 1507422 Maybridge4_003214 CC(C)(C)c1ccc(OCC(=O)n2ncc(C#N)c2N)c(c1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C03 compound treatment -5.6103 -5.49 -4.19 -5.9448 -5.89 -5.46 -2.829596413 -2.81639485236903 -2.82678748231004 -7.2001 -0.9682 1402640 Maybridge4_003215 COc1ccc(OCCN2C(=O)CNC2=S)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C04 compound treatment -2.4746 -2.35 -1.79 -2.0873 -2.04 -1.89 -1.809782609 -1.79658104836903 -1.80321051723737 -3.1654 -0.9997 1499674 Maybridge4_003216 Cc1ccc2N(CCCc2c1)C(=O)CC(=O)N3CCCc4cc(C)ccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C05 compound treatment 3.7558 3.88 1.3 2.0318 2.08 1.3 1.73015873 1.74336029063097 1.29969001720976 2.2482 1.0 3064504 Maybridge4_003217 CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C06 compound treatment 1.034 1.16 0.87 1.8096 1.86 1.24 0.737785016 0.75098657663097 0.75375775254582 1.6561 0.9768 1213648 Maybridge4_003218 Cc1ccc(CC(=S)N2CCOCC2)cn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C07 compound treatment 0.7899 0.915 0.7 1.249 1.3 1.08 0.983277592 0.99647915263097 1.00015620773868 1.6011 0.9848 3178371 Maybridge4_003219 CCN(C(=O)c1cnccc1C(F)(F)F)c2nc3cc(Cl)ccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C08 compound treatment 0.9919 1.12 0.85 -1.4098 -1.36 -1.26 1.177570093 1.19077165363097 1.10158790757949 0.4011 0.2137 1153252 Maybridge4_003220 COc1cc2cc(OCc3c(F)cccc3Cl)nc(C)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C09 compound treatment 0.903 1.03 0.78 1.4703 1.52 1.15 1.143497758 1.15669931863097 1.08634603303171 1.7442 0.9877 3178372 Maybridge4_003221 CSc1cc(c(cn1)C(=O)Nc2c(C)cccc2C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C10 compound treatment 0.1837 0.308 0.24 0.3219 0.372 0.34 0.626822157 0.64002371763097 0.642385435358587 0.7057 0.9213 3064507 Maybridge4_003222 CCC/N=c/1\ssc(=O)n1CCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C11 compound treatment 2.624 2.75 1.19 2.1 2.15 1.31 1.126811594 1.14001315463097 1.07871838847419 2.0666 0.9969 3178373 Maybridge4_003223 COc1nccc(c1C(=O)NC(=O)Nc2c(C)cccc2C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C12 compound treatment 0.4522 0.577 0.44 0.0081 0.0584 0.05 0.657718121 0.67091968163097 0.673395406924057 0.6742 0.8361 3064509 Maybridge4_003224 FC(F)(F)c1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C13 compound treatment 0.1833 0.308 0.24 0.026 0.0764 0.07 0.174825175 0.18802673563097 0.188720563160439 0.2855 0.9221 1304317 Maybridge4_003225 Clc1cccc(c1)c2noc(=O)n2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C14 compound treatment 1.6071 1.73 1.03 1.3013 1.35 1.09 2.441717791 2.45491935163097 1.4683723955632 2.0716 0.987 1154699 Maybridge4_003226 CC(C)COC(=O)c1cn(C2CCCCC2)c3ccccc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C15 compound treatment 0.1374 0.262 0.2 1.163 1.21 1.04 0.781954887 0.79515644763097 0.798090612454658 1.178 0.8871 1407275 Maybridge4_003227 COC(=O)C1c2ccccc2Oc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C16 compound treatment 2.1608 2.29 1.13 1.6229 1.67 1.2 1.662790698 1.67599225863097 1.27955690696396 2.0796 0.9987 1661086 Maybridge4_003228 COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C17 compound treatment -1.383 -1.26 -0.96 -1.9158 -1.87 -1.73 -1.748 -1.73479843936903 -1.74119992749398 -2.557 -0.9708 3178374 Maybridge4_003229 CC1=C(Sc2ccccc2N1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C18 compound treatment -0.2951 -0.17 -0.13 -1.1604 -1.11 -1.03 -1.054166667 -1.04096510636903 -1.0448063167458 -1.2718 -0.8643 3064548 Maybridge4_003230 O=C1/C(=C/c2c[nH]c3ccccc23)/CSc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C19 compound treatment -0.299 -0.174 -0.13 0.5506 0.601 0.56 0.440789474 0.45399103463097 0.455666282977446 0.5075 0.6939 3178375 Maybridge4_003231 Cc1cc(Cc2cccs2)c(=O)[nH]n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C20 compound treatment 1.3063 1.43 0.95 1.2154 1.27 1.06 1.519148936 1.53235049663097 1.23338828333484 1.8756 0.9944 1550561 Maybridge4_003232 OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C21 compound treatment 0.2763 0.401 0.31 1.7333 1.78 1.23 1.450549451 1.46375101163097 1.20961275357427 1.5825 0.9049 1029711 Maybridge4_003233 CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C22 compound treatment -1.657 -1.53 -1.17 -2.7492 -2.7 -2.5 -2.624657534 -2.61145597336903 -2.62109236917328 -3.6313 -0.9542 3178376 Maybridge4_003234 Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C23 mock treatment 0.1302 0.255 0.19 0.4583 0.509 0.47 0.487068966 0.50027052663097 0.50211654848735 0.6741 0.9423 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 C24 mock treatment 0.4225 0.547 0.42 0.5 0.55 0.51 0.067164179 0.0803657396309696 0.0806622930035259 0.5818 0.8766 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D01 compound treatment -1.7098 -1.59 -1.21 -1.3787 -1.33 -1.23 -1.083333333 -1.07013177236903 -1.07408060912003 -2.0287 -0.9983 1653141 Maybridge4_003235 Nc1cc(=O)[nH]c(=O)n1c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D02 compound treatment 4.93 5.05 1.37 3.6681 3.72 1.54 3.685279188 3.69848074863097 1.65059270777248 2.6317 0.9972 3178377 Maybridge4_003236 CNS(=O)(=O)c1ccc(cc1S(=O)c2ccccc2C(=O)O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D03 compound treatment 0.7853 0.91 0.69 0.6815 0.732 0.68 0.475308642 0.48851020263097 0.490312828336695 1.0752 0.9891 1915933 Maybridge4_003237 COC(=O)Nc1nc2cc(ccc2[nH]1)c3n[nH]c(=O)c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D04 compound treatment 1.1693 1.29 0.91 0.4797 0.53 0.49 0.092857143 0.10605870363097 0.106450065253411 0.8722 0.8367 1252966 Maybridge4_003238 Oc1c(c2ccccc2)c(=O)[nH]c3ccc(F)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D05 compound treatment 0.2573 0.382 0.29 0.4966 0.547 0.51 -0.538011696 -0.52481013536903 -0.526746709539941 0.1566 0.199 3178378 Maybridge4_003239 Brc1ccc(cc1)C(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D06 compound treatment 2.6041 2.73 1.19 3.073 3.12 1.47 2.18079096 2.19399252063097 1.41439349922855 2.3504 0.996 3064551 Maybridge4_003240 CCN1C(=O)N(CC)C(=O)C(=Cc2c(O)n(CC)c(=O)n(CC)c2=O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D07 compound treatment 1.9433 2.07 1.09 0.9423 0.993 0.92 1.07027027 1.08347183063097 1.05203377549655 1.7681 0.9974 3178379 Maybridge4_003241 CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D08 compound treatment 2.5447 2.67 1.18 0.5877 0.638 0.59 1.75 1.76320156063097 1.30544949605111 1.7763 0.9568 3178380 Maybridge4_003242 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(cc4)N5CCOCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D09 compound treatment -3.4348 -3.31 -2.53 -4.1235 -4.07 -3.77 -4.4 -4.38679843936903 -4.4029859326702 -6.178 -0.9769 1190502 Maybridge4_003243 Clc1ccc2n(CN3CCCCC3)c4ccc(Cl)cc4c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D10 compound treatment 1.1209 1.25 0.9 0.6829 0.733 0.68 -0.802721088 -0.78951952736903 -0.792432891690886 0.4532 0.3291 3064581 Maybridge4_003244 CNC(=S)Nc1cc(Cl)cc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D11 compound treatment 1.9184 2.04 1.09 1.7642 1.81 1.23 0.891472868 0.90467442863097 0.908012719973872 1.8638 0.9924 1208488 Maybridge4_003245 OC(=O)CCC1CCCCCCCCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D12 compound treatment 1.1282 1.25 0.9 1.1203 1.17 1.02 0.576576577 0.58977813763097 0.591954446796761 1.4535 0.9773 3064582 Maybridge4_003246 O/N=C(/Cn1nnc(n1)N2CCCC2)\c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D13 compound treatment -1.436 -1.31 -1.0 0.2591 0.309 0.29 -0.253333333 -0.24013177236903 -0.241017869943457 -0.5515 -0.5162 3064584 Maybridge4_003247 C([n+]1ccccc1)[n+]2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D14 compound treatment 2.8486 2.97 1.22 1.1737 1.22 1.05 0.979591837 0.99279339763097 0.996456852128757 1.8815 0.9963 3178381 Maybridge4_003248 Cc1nc(SCC(=O)C(C)(C)C)nc(O)c1Cc2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D15 compound treatment 5.3187 5.44 1.39 3.0476 3.1 1.47 1.605839416 1.61904097663097 1.26180392380313 2.3774 0.9981 3178382 Maybridge4_003249 CC(N(C(=O)Nc1ccc(Cl)cc1)C2=NCC(C)S2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D16 compound treatment -0.4464 -0.322 -0.25 -0.6923 -0.642 -0.59 -0.639751553 -0.62654999236903 -0.628861991414462 -0.8481 -0.9428 3064586 Maybridge4_003250 CC(C)(C)c1cs/c(=N\c2ccc(F)cc2F)/o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D17 compound treatment -0.2 -0.0754 -0.06 -0.6758 -0.626 -0.58 -0.154929577 -0.14172801636903 -0.142250999439092 -0.4497 -0.7506 3178383 Maybridge4_003251 C(CCc1nnc(SCc2ccccc2)o1)Cc3nnc(SCc4ccccc4)o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D18 compound treatment -1.8988 -1.77 -1.35 -2.0393 -1.99 -1.84 -1.953757225 -1.94055566436903 -1.94771640636611 -2.9695 -0.9888 3064589 Maybridge4_003252 FC(F)(F)c1ccc(Cl)c(Nc2ncnc(n2)n3cccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D19 compound treatment 1.7898 1.91 1.06 0.5 0.55 0.51 -0.152046784 -0.13884522336903 -0.139357568796852 0.8275 0.6971 1521138 Maybridge4_003253 COc1ccc(CCNC(=O)C2CCCCC2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D20 compound treatment -0.3077 -0.183 -0.14 -0.8146 -0.764 -0.71 -0.868852459 -0.85565089836903 -0.858808290571322 -0.9851 -0.8783 2078178 Maybridge4_003254 CC(C)[n+]1c(C)csc1Nc2ccc(F)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D21 compound treatment -0.5455 -0.421 -0.32 -0.3705 -0.32 -0.3 -0.017699115 -0.0044975543690304 -0.00451415055693978 -0.3592 -0.8218 1308049 Maybridge4_003255 O=c1cc(NCc2ccccc2)[nH]nc1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D22 compound treatment -2.3855 -2.26 -1.73 -2.4971 -2.45 -2.27 -1.992907801 -1.97970624036903 -1.98701144983949 -3.4513 -0.9939 3178478 Maybridge4_003256 CCCC1=NNC(=O)C1Cc2c(Cl)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D23 mock treatment 0.48 0.605 0.46 0.1028 0.153 0.14 -0.046357616 -0.0331560553690304 -0.0332784027783307 0.329 0.6801 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 D24 mock treatment -0.2545 -0.13 -0.1 -0.0139 0.0364 0.03 0.024193548 0.0373951086309696 0.0375330983468927 -0.0161 -0.1444 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E01 compound treatment -1.2356 -1.11 -0.85 -1.3768 -1.33 -1.23 -2.106382979 -2.09318141836903 -2.10090535660241 -2.4116 -0.9358 3064592 Maybridge4_003257 CSC1=NCC(=O)N1Cc2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E02 compound treatment -0.81 -0.685 -0.52 -0.3926 -0.342 -0.32 -0.317567568 -0.30436600736903 -0.305489132302507 -0.6613 -0.9674 1522772 Maybridge4_003258 CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E03 compound treatment -1.8882 -1.76 -1.35 -1.9514 -1.9 -1.76 -1.595041322 -1.58183976136903 -1.5876768247524 -2.71 -0.9941 1340715 Maybridge4_003259 CC(C)NC(=O)N(Cc1cccs1)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E04 compound treatment 1.2632 1.39 0.94 0.4245 0.475 0.44 1.68 1.69320156063097 1.28478694407983 1.5388 0.9315 1280280 Maybridge4_003260 Oc1c(c2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E05 compound treatment 0.2921 0.417 0.32 1.0663 1.12 1.0 1.156716418 1.16991797863097 1.0923116791322 1.3928 0.9187 3178479 Maybridge4_003261 COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)c3CS(=O)(=O)CCc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E06 compound treatment 3.8413 3.97 1.3 3.4545 3.5 1.51 1.920502092 1.93370365263097 1.35202109328436 2.4078 0.9979 1428973 Maybridge4_003262 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E07 compound treatment 0.4333 0.558 0.43 0.3267 0.377 0.35 0.146341463 0.15954302363097 0.160131744918708 0.5398 0.9414 3178480 Maybridge4_003263 CSc1nc(nc(N)c1C#N)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E08 compound treatment 0.7599 0.885 0.67 0.459 0.509 0.47 0.368181818 0.38138337863097 0.382790701299675 0.883 0.9724 1476870 Maybridge4_003264 COc1ccc2n(C3CC3)c(C)c(C(=O)ON4C(=O)CCC4=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E09 compound treatment 3.6784 3.8 1.29 3.1834 3.23 1.48 2.475903614 2.48910517463097 1.4749070687645 2.4536 0.9981 3178481 Maybridge4_003265 Cc1cccc(C)c1NC(=O)c2cnc(NC3CCCCC3)cc2C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E10 compound treatment -0.4739 -0.349 -0.27 -0.8158 -0.765 -0.71 -0.158536585 -0.14533502436903 -0.145871317468865 -0.6473 -0.8394 3063905 Maybridge4_003266 FC(F)(F)c1cc(Cl)c2ncc(nc2c1)c3ccc(Br)s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E11 compound treatment 3.3672 3.49 1.27 0.3585 0.409 0.38 4.463414634 4.47661619463097 1.72674329348607 1.9467 0.8952 3178482 Maybridge4_003267 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/c2ccsc2)/C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E12 compound treatment 0.0734 0.198 0.15 -0.4653 -0.415 -0.38 -0.090909091 -0.0777075303690304 -0.0779942748239409 -0.1797 -0.4275 1329285 Maybridge4_003268 CC(C)C1CCC(C)CC1NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E13 compound treatment 2.6973 2.82 1.2 2.5472 2.6 1.39 1.993103448 2.00630500863097 1.37039644730127 2.2875 0.9979 3063910 Maybridge4_003269 COc1ccccc1c2nn(c3cccc(n3)C(F)(F)F)c(=O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E14 compound treatment 1.9032 2.03 1.08 1.3788 1.43 1.12 0.714285714 0.72748727463097 0.730171737012256 1.6946 0.9842 1482860 Maybridge4_003270 COc1ccc(Oc2ncccc2NC(=O)c3ccc(OC)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E15 compound treatment -0.085 0.0396 0.03 -0.2124 -0.162 -0.15 -0.041666667 -0.0284651063690304 -0.0285701439551047 -0.0857 -0.5502 1317058 Maybridge4_003271 COc1ccc(CNc2nc(c3cccs3)c(C#N)c(=O)n2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E16 compound treatment 1.7172 1.84 1.05 1.2358 1.29 1.07 2.381294964 2.39449652463097 1.45653505845388 2.0643 0.9879 3063941 Maybridge4_003272 Cc1n[nH]c(=S)n1/N=C\c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E17 compound treatment 2.9553 3.08 1.23 1.9207 1.97 1.27 -2.935714286 -2.92251272536903 -2.93329693527025 -0.2509 -0.0733 1597311 Maybridge4_003273 CCOC(CNc1ccc2nnc(c3ccccc3)n2n1)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E18 compound treatment 7.2976 7.42 1.46 3.9693 4.02 1.57 7.319148936 7.33235049663097 1.89699998095724 2.8438 0.9937 3063945 Maybridge4_003274 O=C1/C(=C\c2c[nH]c3ccccc23)/C(Oc4ccccc14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E19 compound treatment -0.1111 0.0135 0.01 -0.315 -0.265 -0.25 -0.355029586 -0.34182802536903 -0.34308938691716 -0.3336 -0.791 3178483 Maybridge4_003275 Cc1cc(Cc2ccc(cc2)C(F)(F)F)c(=O)[nH]n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E20 compound treatment 0.2863 0.411 0.31 0.7127 0.763 0.71 0.137614679 0.15081623963097 0.151372758673838 0.6764 0.8587 1460994 Maybridge4_003276 CN(C)CCC(O)(CCc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E21 compound treatment -0.2646 -0.14 -0.11 0.2788 0.329 0.3 0.532051282 0.54525284263097 0.547264851356586 0.4302 0.6771 3063949 Maybridge4_003277 CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E22 compound treatment -0.7296 -0.605 -0.46 -1.4608 -1.41 -1.31 -0.936555891 -0.92335433036903 -0.92676155143105 -1.5557 -0.9334 1708827 Maybridge4_003278 CCOC(=O)COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E23 mock treatment 0.0594 0.184 0.14 0.2535 0.304 0.28 0.141509434 0.15471099463097 0.155281885503623 0.3332 0.95 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 E24 mock treatment 0.0538 0.178 0.14 0.09 0.14 0.13 0.077586207 0.0907877676309696 0.0911227787787728 0.2062 0.9863 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F01 compound treatment -0.2815 -0.157 -0.12 -0.2389 -0.189 -0.17 -0.280254777 -0.26705321636903 -0.268038655342527 -0.3247 -0.9506 3063951 Maybridge4_003279 Brc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F02 compound treatment 1.6777 1.8 1.04 1.3125 1.36 1.1 0.958333333 0.97153489363097 0.975119903245582 1.7978 0.9988 1535413 Maybridge4_003280 CN1CCN(CCN2C(=O)c3ccccc3Sc4cc(Cl)ccc4S2(=O)=O)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F03 compound treatment 0.388 0.513 0.39 0.7032 0.754 0.7 -0.065843621 -0.0526420603690304 -0.0528363120565335 0.5982 0.7462 1134402 Maybridge4_003281 O=S(=O)(N(CCC#N)C1CCCCC1)c2cccc3nsnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F04 compound treatment 0.3393 0.464 0.35 -0.434 -0.384 -0.36 0.892857143 0.90605870363097 0.90940210301396 0.5243 0.5049 3178484 Maybridge4_003282 Cc1ccccc1/C=C/c2c[nH]c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F05 compound treatment 0.2933 0.418 0.32 -0.1667 -0.116 -0.11 -0.007092199 0.0061093616309696 0.00613190546375394 0.1255 0.3726 3063955 Maybridge4_003283 OC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F06 compound treatment -0.0041 0.121 0.09 0.0802 0.131 0.12 0.117283951 0.13048551163097 0.130967009327894 0.1985 0.9898 1062519 Maybridge4_003284 O=C(C1CCCCC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F07 compound treatment 2.9851 3.11 1.23 2.078 2.13 1.31 1.84 1.85320156063097 1.33066052840304 2.2326 0.9995 3178485 Maybridge4_003285 O=C(OC[C@H]1O[C@@H](C#N)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F08 compound treatment 1.767 1.89 1.06 1.3325 1.38 1.11 0.713286713 0.72648827363097 0.729169049651413 1.6702 0.9853 1658235 Maybridge4_003286 CC1(C)c2ccccc2N(CCC(=O)N)C31Oc4ccc5ccccc5c4C=C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F09 compound treatment -3.254 -3.13 -2.39 -4.1198 -4.07 -3.77 -2.975609756 -2.96240819536903 -2.97333962143764 -5.2709 -0.9832 1416171 Maybridge4_003287 OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F10 compound treatment 0.1656 0.29 0.22 -0.2891 -0.239 -0.22 -0.191176471 -0.17797491036903 -0.17863164618883 -0.1029 -0.2855 1438412 Maybridge4_003288 O=C(Cn1nnc(n1)N2CCOCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F11 compound treatment 0.0233 0.148 0.11 0.2734 0.324 0.3 0.443548387 0.45674994763097 0.458435376496639 0.5029 0.8993 3178486 Maybridge4_003289 COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1.C1CCC(CC1)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F12 compound treatment 3.5573 3.68 1.28 7.8205 7.87 1.78 4.393442623 4.40664418363097 1.7206797127392 2.7599 0.9905 1614817 Maybridge4_003290 COc1ccc(CCNC(=S)NC2CC2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F13 compound treatment 1.9208 2.05 1.09 1.1587 1.21 1.04 0.899408284 0.91260984463097 0.915977418033469 1.7573 0.9975 3178487 Maybridge4_003291 CCN1/C(=C\C(=S)Nc2ccccc2)/Sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F14 compound treatment 1.9529 2.08 1.09 1.8483 1.9 1.25 0.850340136 0.86354169663097 0.866728206251299 1.8555 0.9892 1593331 Maybridge4_003292 CC(C)(C)C(=O)Cn1nnc(n1)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F15 compound treatment -1.6462 -1.52 -1.16 -2.7325 -2.68 -2.48 -2.333333333 -2.32013177236903 -2.32869316812088 -3.4487 -0.9588 3063998 Maybridge4_003293 CC1=[N+](C)c2cc(ccc2C1(C)C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F16 compound treatment -0.9694 -0.845 -0.64 -2.0803 -2.03 -1.88 -0.776119403 -0.76291784236903 -0.765733045217618 -1.8995 -0.892 3178488 Maybridge4_003294 Fc1ccc(NC(=S)Nc2cc(ccc2N3CCCC3)C(F)(F)F)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F17 compound treatment 0.1738 0.298 0.23 0.6882 0.739 0.68 0.836909871 0.85011143163097 0.853248382939531 1.0189 0.9122 1142281 Maybridge4_003295 CN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F18 compound treatment -0.2241 -0.0995 -0.08 -0.6119 -0.562 -0.52 -0.748275862 -0.73507430136903 -0.737786760237094 -0.77 -0.8501 1704243 Maybridge4_003296 COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F19 compound treatment -0.4781 -0.353 -0.27 -1.1281 -1.08 -1.0 0.034682081 0.0478836416309696 0.0480603345287286 -0.7041 -0.6804 1313602 Maybridge4_003297 O=c1cc(NCc2ccccc2)n(c3ccccc3)c(=O)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F20 compound treatment 0.9801 1.1 0.84 0.8976 0.948 0.88 1.488599349 1.50180090963097 1.22294736445963 1.6996 0.9851 1473392 Maybridge4_003298 CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F21 compound treatment 2.0535 2.18 1.11 2.4437 2.49 1.38 1.630952381 1.64415394163097 1.26971795100834 2.168 0.9962 1547311 Maybridge4_003299 OC(=O)C1(C2C3C14)C5C2CCC3C45C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F22 compound treatment 1.3442 1.47 0.96 2.0381 2.09 1.3 0.979238754 0.99244031463097 0.996102466235822 1.8801 0.9905 3064002 Maybridge4_003300 CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3cccs3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F23 mock treatment 0.2035 0.328 0.25 0.2647 0.315 0.29 0.231292517 0.24449407763097 0.245396272317716 0.4547 0.9969 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 F24 mock treatment 0.0034 0.128 0.1 0.0896 0.14 0.13 0.168032787 0.18123434763097 0.181903110928113 0.2362 0.9691 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G01 compound treatment 0.0205 0.145 0.11 -1.0127 -0.962 -0.89 0.054054054 0.0672556146309696 0.067503791023469 -0.4116 -0.457 1507436 Maybridge4_003301 Cc1cc(no1)N(Cc2cccc(Cl)c2Cl)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G02 compound treatment -0.3684 -0.244 -0.19 -0.1902 -0.14 -0.13 0.286713287 0.29991484763097 0.301021547574915 -0.0084 -0.0223 1593004 Maybridge4_003302 O=c1ccc(n[nH]1)c2ccncc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G03 compound treatment -1.0259 -0.901 -0.69 -0.7386 -0.688 -0.64 -0.679104478 -0.66590291736903 -0.668360130565197 -1.1509 -0.9995 3178489 Maybridge4_003303 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G04 compound treatment 0.8233 0.948 0.72 0.7182 0.768 0.71 1.842424242 1.85562580263097 1.33131968043528 1.5971 0.9541 3178490 Maybridge4_003304 COc1ccc(C/N=C(\C)/c2c(O)c3ccccc3n(C)c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G05 compound treatment -1.6108 -1.49 -1.13 -2.4157 -2.37 -2.19 -2.344262295 -2.33106073436903 -2.33966245850652 -3.2701 -0.9619 3064042 Maybridge4_003305 CCN(C(=O)c1cnccc1C(F)(F)F)c2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G06 compound treatment 2.9396 3.06 1.23 2.3434 2.39 1.36 2.110344828 2.12354638863097 1.39843811887047 2.2989 0.9985 1261792 Maybridge4_003306 Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc3ccccc3)c4CCCc41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G07 compound treatment 1.7076 1.83 1.05 0.8151 0.865 0.8 0.527777778 0.54097933863097 0.542975577925114 1.3805 0.9683 3064045 Maybridge4_003307 Cc1nc(c2nnc(o2)c3ccccc3)c(o1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G08 compound treatment -2.1852 -2.06 -1.57 -2.7549 -2.7 -2.5 -2.556910569 -2.54370900836903 -2.55309541467472 -3.8278 -0.9798 3178491 Maybridge4_003308 COc1ccc(cc1OC2CCCC2)C3CC(=O)NN3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G09 compound treatment 0.5912 0.716 0.55 0.5281 0.578 0.54 -0.225988701 -0.21278714036903 -0.213572334960691 0.5013 0.6311 3064046 Maybridge4_003309 CNC(=O)NC(=O)c1cnccc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G10 compound treatment 1.0851 1.21 0.89 0.3273 0.378 0.35 -0.100961538 -0.0877599773690304 -0.0880838158278533 0.6631 0.6926 1193128 Maybridge4_003310 Cc1c(OCc2ccc(Cl)cc2Cl)ccc3C(=O)CC(C)(C)Oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G11 compound treatment -4.6915 -4.57 -3.48 -3.8853 -3.83 -3.55 -4.684210526 -4.67100896536903 -4.68824520892607 -6.769 -0.9902 3064048 Maybridge4_003311 COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G12 compound treatment 1.0067 1.13 0.86 0.8448 0.895 0.83 -0.063492063 -0.0502905023690304 -0.0504760766965184 0.9462 0.7913 1126959 Maybridge4_003312 COc1ccccc1C2CCN(CC2)C(=O)CSCc3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G13 compound treatment 0.2628 0.387 0.3 -0.2914 -0.241 -0.22 -0.0625 -0.0492984393690304 -0.0494803529372223 0.0132 0.0354 3064052 Maybridge4_003313 COc1cccc(OC)c1CN(C)C(=O)c2cnc(Oc3ccccc3)cc2C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G14 compound treatment -6.0644 -5.94 -4.53 -5.3268 -5.28 -4.89 -8.846153846 -8.83295228536903 -8.86554629622345 -10.5563 -0.9518 1245694 Maybridge4_003314 NNC(=O)Cn1c2ccccc2c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G15 compound treatment 0.5029 0.628 0.48 0.7835 0.834 0.77 0.637305699 0.65050725963097 0.652907662123397 1.0992 0.9825 3064053 Maybridge4_003315 CC1CC(=O)NN=C1c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G16 compound treatment 0.8933 1.02 0.78 1.1089 1.16 1.02 1.251572327 1.26477388763097 1.13323291088622 1.6918 0.9886 3178582 Maybridge4_003316 COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G17 compound treatment 3.4135 3.54 1.27 1.9604 2.01 1.28 3.041666667 3.05486822763097 1.56864295173926 2.3785 0.995 1565631 Maybridge4_003317 CSc1nc2cccc(F)c2c(=O)n1c3ccc(C)c(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G18 compound treatment 2.7979 2.92 1.21 2.5146 2.56 1.39 1.896774194 1.90997575463097 1.34583622469871 2.2769 0.9984 1496711 Maybridge4_003318 Cc1ccccc1NC(=O)COc2ccc3C(=O)CC(C)(C)Oc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G19 compound treatment 2.1134 2.24 1.12 1.1391 1.19 1.03 0.9342723 0.94747386063097 0.950970083898114 1.7916 0.9978 3178583 Maybridge4_003319 CCc1nc(S)[nH]c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G20 compound treatment 1.2968 1.42 0.95 0.8907 0.941 0.87 0.771276596 0.78447815663097 0.787372918056845 1.5062 0.9971 1520911 Maybridge4_003320 O=C1CC(Sc2ccccc2N1)c3coc4ccccc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G21 compound treatment 0.8927 1.02 0.78 0.9409 0.991 0.92 0.836734694 0.84993625463097 0.853072559528132 1.4706 0.9977 1387364 Maybridge4_003321 CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G22 compound treatment -2.25 -2.13 -1.62 -3.0714 -3.02 -2.8 -2.461538462 -2.44833690136903 -2.45737138009826 -3.9703 -0.9776 1175310 Maybridge4_003322 O=C(COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4)Nc5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G23 mock treatment 0.4975 0.622 0.47 0.2727 0.323 0.3 0.407942238 0.42114379863097 0.422697839126194 0.6908 0.9834 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 G24 mock treatment 0.2246 0.349 0.27 0.3607 0.411 0.38 -0.263565891 -0.25036433036903 -0.25128818656546 0.2285 0.4326 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H01 compound treatment 0.6463 0.771 0.59 0.7423 0.793 0.73 0.157534247 0.17073580763097 0.171365830819975 0.8623 0.9019 3064847 Maybridge4_003323 N=C(NC(=S)Nc1ccccc1)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H02 compound treatment 3.0759 3.2 1.24 3.3241 3.37 1.5 2.992753623 3.00595518363097 1.56147180383777 2.4828 0.9953 1265943 Maybridge4_003324 Oc1cc(c2ccc(F)cc2)n(c3ccccc3)c(=O)c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H03 compound treatment 2.7446 2.87 1.2 1.183 1.23 1.05 2.823076923 2.83627848363097 1.53534432783357 2.188 0.9874 1493327 Maybridge4_003325 CC(C)c1c(Br)c(=O)oc2c3CCCN4CCCc(cc12)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H04 compound treatment -2.5048 -2.38 -1.82 -1.2951 -1.24 -1.15 -2.077464789 -2.06426322836903 -2.07188045711635 -2.9103 -0.9744 1020946 Maybridge4_003326 NC(=O)NCCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H05 compound treatment 1.5878 1.71 1.02 0.9338 0.984 0.91 0.128851541 0.14205310163097 0.142577284280992 1.1982 0.8706 3064848 Maybridge4_003327 C/C(=N/O)/CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H06 compound treatment 2.3853 2.51 1.16 1.4465 1.5 1.14 1.112820513 1.12602207363097 1.07223753363531 1.9484 0.9994 1378346 Maybridge4_003328 Cn1c(=O)n(C)c2ncn(CC(O)COc3ccccc3)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H07 compound treatment 1.6817 1.81 1.04 0.9381 0.988 0.92 1.428571429 1.44177298963097 1.20173761288487 1.8235 0.9939 3064849 Maybridge4_003329 CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H08 compound treatment 1.4773 1.6 1.0 0.0824 0.133 0.12 0.173267327 0.18646888763097 0.187156966627787 0.7541 0.7386 1554777 Maybridge4_003330 CCn1c2C(=O)CCCc2c3cc(OCc4ccccc4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H09 compound treatment 3.1939 3.32 1.25 2.0709 2.12 1.3 0.955696203 0.96889776363097 0.972473042111407 2.0368 0.9924 3064850 Maybridge4_003331 OC1=C(C(=O)c2ccccc12)c3ccc(I)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H10 compound treatment -0.8952 -0.771 -0.59 -0.4826 -0.432 -0.4 -0.826254826 -0.81305326536903 -0.816053470294914 -1.0417 -0.9623 3178584 Maybridge4_003332 FC(F)(F)c1cccc(c1)n2c(S)nnc2Cn3nnc(n3)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H11 compound treatment -1.0 -0.875 -0.67 -0.4818 -0.432 -0.4 -0.643939394 -0.63073783336903 -0.633065285745421 -0.9818 -0.9786 1668484 Maybridge4_003333 Fc1ccc(cc1)N(C(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H12 compound treatment 0.5708 0.695 0.53 0.3 0.35 0.32 -0.088495575 -0.0752940143690304 -0.0755718528359813 0.45 0.7183 3064851 Maybridge4_003334 COc1ccc(CCN/2C(=O)CS\C2=N/C3CC3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H13 compound treatment 1.3135 1.44 0.95 0.4167 0.467 0.43 0.547619048 0.56082060863097 0.562890063147935 1.1258 0.9464 1561039 Maybridge4_003335 O=c1[nH]c2ccccc2c(=O)n1CCSc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H14 compound treatment 4.6163 4.74 1.35 3.5329 3.58 1.52 1.702205882 1.71540744263097 1.29144639941789 2.4065 0.9975 3064852 Maybridge4_003336 CC/N=C(/Nc1ccc(cc1)C(C)(C)C)\SCC2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H15 compound treatment 0.8121 0.937 0.71 0.5124 0.563 0.52 0.59832636 0.61152792063097 0.613784487522635 1.0679 0.9919 1155855 Maybridge4_003337 Oc1c(O)c(CN2CCCCC2)c3ccccc3c1CN4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H16 compound treatment 0.1474 0.272 0.21 0.2172 0.268 0.25 0.138461538 0.15166309863097 0.15222274262352 0.3507 0.9818 3064853 Maybridge4_003338 COC(=O)c1cccc(NC(=N)NC(=N)N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H17 compound treatment -1.9533 -1.83 -1.4 1.0559 1.11 1.0 0.459854015 0.47305557563097 0.474801173033596 0.0444 0.025 3178585 Maybridge4_003339 Clc1ccc(cc1)S(=O)(=O)C2=CC34CCCC4(C2)C=C(C3)S(=O)(=O)c5ccc(Cl)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H18 compound treatment 0.7718 0.896 0.68 0.522 0.572 0.53 0.470588235 0.48378979563097 0.485575002812058 0.9813 0.9889 3064854 Maybridge4_003340 CC(=C)CC1C(=NNC1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H19 compound treatment 1.0402 1.16 0.87 0.526 0.576 0.53 0.791946309 0.80514786963097 0.80811890327344 1.2782 0.9808 3178586 Maybridge4_003341 CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)ncnc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H20 compound treatment 2.8136 2.94 1.21 1.5075 1.56 1.16 1.476635514 1.48983707463097 1.21879477578234 2.0743 0.9998 3064855 Maybridge4_003342 Clc1ccc(NC(=S)NCC2CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H21 compound treatment 1.3782 1.5 0.97 0.5822 0.633 0.59 1.013793103 1.02699466363097 1.02400655439559 1.4903 0.9752 1331091 Maybridge4_003343 CN(C)CCNc1cc(nc2ccccc12)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H22 compound treatment 3.5795 3.7 1.28 2.9724 3.02 1.46 2.064814815 2.07801637563097 1.38777696870579 2.3832 0.9987 1734961 Maybridge4_003344 CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc3cc(O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H23 mock treatment 0.0719 0.197 0.15 -0.0515 -0.00116 0.0 0.113636364 0.12683792463097 0.127305962559695 0.1595 0.8106 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 H24 mock treatment 0.5435 0.668 0.51 0.5541 0.604 0.56 0.217391304 0.23059286463097 0.231443763185599 0.7511 0.9488 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I01 compound treatment -0.0618 0.0628 0.05 -0.0479 0.00241 0.0 -0.160839161 -0.14763760036903 -0.148182390082988 -0.0566 -0.3632 3178587 Maybridge4_003345 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I02 compound treatment -1.2534 -1.13 -0.86 -1.25 -1.2 -1.11 -0.785234899 -0.77203333836903 -0.774882177828116 -1.5861 -0.9881 1626253 Maybridge4_003346 CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I03 compound treatment 1.8547 1.98 1.08 2.9804 3.03 1.46 2.107142857 2.12034441763097 1.39769751706299 2.2688 0.9919 1244996 Maybridge4_003347 CCNC(=O)N(Cc1ccccc1)Cc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I04 compound treatment 2.3532 2.48 1.16 1.5911 1.64 1.19 1.074074074 1.08727563463097 1.05387090610615 1.9604 0.9988 1073759 Maybridge4_003348 CSc1ncc(Br)c(n1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I05 compound treatment 1.4957 1.62 1.0 1.3565 1.41 1.11 1.627329193 1.64053075363097 1.26858460900289 1.9528 0.9953 3178588 Maybridge4_003349 CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I06 compound treatment 2.6162 2.74 1.19 1.3851 1.44 1.12 2.645390071 2.65859163163097 1.50568843135954 2.2043 0.9915 3064856 Maybridge4_003350 CCOC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I07 compound treatment 0.5934 0.718 0.55 0.9722 1.02 0.95 0.39375 0.40695156063097 0.408453231098091 1.0988 0.941 3178589 Maybridge4_003351 Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(o1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I08 compound treatment 0.1469 0.272 0.21 0.0649 0.115 0.11 -0.16 -0.14679843936903 -0.147340132539289 0.0962 0.3488 1403866 Maybridge4_003352 O=c1cc([nH]c(=O)[nH]1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I09 compound treatment 0.8353 0.96 0.73 1.1538 1.2 1.04 1.093023256 1.10622481663097 1.06293129997198 1.6362 0.9876 3178590 Maybridge4_003353 COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I10 compound treatment 1.5735 1.7 1.02 1.9453 2.0 1.28 1.778656126 1.79185768663097 1.31363653527775 2.0836 0.9941 1529338 Maybridge4_003354 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I11 compound treatment 2.5043 2.63 1.18 2.7025 2.75 1.42 2.510638298 2.52383985863097 1.48143049878759 2.3521 0.9953 3064857 Maybridge4_003355 CN(C(=O)c1cn(C)c(=O)cc1C(F)(F)F)c2ccc(Cl)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I12 compound treatment -0.8144 -0.69 -0.53 -0.2547 -0.204 -0.19 -0.211009174 -0.19780761336903 -0.198537532799017 -0.5278 -0.8892 1141964 Maybridge4_003356 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3cccc4nonc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I13 compound treatment 0.2784 0.403 0.31 -0.0432 0.00715 0.01 -0.341772152 -0.32857059136903 -0.32978303235994 -0.009 -0.02 3064858 Maybridge4_003357 CSc1nc(Nc2cccc(c2)C(F)(F)F)cc(c1C#N)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I14 compound treatment 2.247 2.37 1.14 1.2183 1.27 1.06 1.585 1.59820156063097 1.25513098218213 1.9969 0.9977 1260487 Maybridge4_003358 Cc1ccc(Sc2ncccc2NC(=O)c3cccc4ccccc34)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I15 compound treatment 2.2764 2.4 1.14 4.1243 4.17 1.58 2.254545455 2.26774701563097 1.43043420313696 2.3979 0.9916 1269491 Maybridge4_003359 CCOC(=O)c1cnn2c1nc(Sc3cccc(OC)c3)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I16 compound treatment 1.5021 1.63 1.0 2.2326 2.28 1.34 -0.723484848 -0.71028328736903 -0.712904266225281 0.9388 0.5168 1008109 Maybridge4_003360 S=C(Nc1ccccn1)Nc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I17 compound treatment 0.2925 0.417 0.32 0.3551 0.405 0.38 -0.056737589 -0.0435360283690304 -0.0436966783686425 0.3753 0.7595 3064859 Maybridge4_003361 O/N=C/Nc1ccc2nnc(c3ccccc3)n2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I18 compound treatment -0.9006 -0.776 -0.59 1.2843 1.33 1.09 2.219512195 2.23271375563097 1.42289685716453 1.1079 0.5872 1290576 Maybridge4_003362 Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I19 compound treatment 0.5333 0.658 0.5 0.3333 0.384 0.36 0.344827586 0.35802914663097 0.359350291081259 0.7025 0.9861 3064860 Maybridge4_003363 Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I20 compound treatment -0.3371 -0.212 -0.16 0.0959 0.146 0.14 0.156626506 0.16982806663097 0.170454740212839 0.083 0.3057 1499068 Maybridge4_003364 CC(=O)NC1C(c2ccccc2)S(=O)(=O)c3ccccc3NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I21 compound treatment 0.9586 1.08 0.83 1.027 1.08 0.98 1.063291139 1.07649269963097 1.04864685157588 1.6513 0.9952 1721722 Maybridge4_003365 CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I22 compound treatment 1.3657 1.49 0.97 1.5694 1.62 1.18 0.779874214 0.79307577463097 0.796002261673079 1.7001 0.9874 1210152 Maybridge4_003366 CCC(=O)N1C(CC(=Nc2ccccc12)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I23 mock treatment 0.3373 0.462 0.35 0.4031 0.453 0.42 0.393767705 0.40696926563097 0.408471001430377 0.6817 0.9972 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 I24 mock treatment 0.2836 0.408 0.31 -0.0093 0.041 0.04 0.221153846 0.23435540663097 0.235220189143174 0.3376 0.8607 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J01 compound treatment 0.6346 0.759 0.58 0.9297 0.98 0.91 0.351955307 0.36515686763097 0.366504313708183 1.0701 0.9408 1243119 Maybridge4_003367 Cc1c(O)c(c2ccccc2)c(=O)n(c3ccccn3)c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J02 compound treatment 1.5183 1.64 1.01 0.7413 0.792 0.73 -0.768211921 -0.75501036036903 -0.757796384235799 0.5663 0.3887 1140611 Maybridge4_003368 CCCCc1c(O)cc(c2ccccc2)n(Cc3ccccc3)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J03 compound treatment 0.6462 0.771 0.59 0.5138 0.564 0.52 0.705035971 0.71823753163097 0.720887862023992 1.0574 0.991 3178591 Maybridge4_003369 Cc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J04 compound treatment 0.8463 0.971 0.74 0.2723 0.323 0.3 0.524193548 0.53739510863097 0.539378121947236 0.9117 0.9458 3178682 Maybridge4_003370 CC(=O)O[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J05 compound treatment -1.065 -0.94 -0.72 -2.3633 -2.31 -2.14 -0.668269231 -0.65506767036903 -0.657484900992336 -2.0305 -0.8631 1447328 Maybridge4_003371 CC(C)(C)C(=O)CC(Nc1ccccc1)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J06 compound treatment 1.5496 1.67 1.01 0.842 0.892 0.83 0.969135802 0.98233736263097 0.985962233866076 1.6311 0.9962 1256088 Maybridge4_003372 C=CCC1(CCCCC1)NCCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J07 compound treatment 0.3501 0.475 0.36 0.2407 0.291 0.27 0.649122807 0.66232436763097 0.664768375809693 0.7486 0.9315 1171716 Maybridge4_003373 CN1CCCC(C1)OC(=O)C2=C(C)NC3(O)c4ccccc4C(=O)C23O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J08 compound treatment 1.1444 1.27 0.91 1.1536 1.2 1.04 0.583815029 0.59701658963097 0.599219609026301 1.4685 0.9773 1583880 Maybridge4_003374 CC(C)(C)Oc1ccc(CC(CO)NC(=O)OCC2c3ccccc3-c4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J09 compound treatment 0.235 0.36 0.27 -0.1074 -0.0571 -0.05 0.005780347 0.0189819076309696 0.0190519517660869 0.1389 0.496 1604468 Maybridge4_003375 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccccc3Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J10 compound treatment -0.0099 0.115 0.09 -0.0488 0.00153 0.0 -0.243362832 -0.23016127136903 -0.231010577324152 -0.082 -0.3319 3064861 Maybridge4_003376 Cc1cc(OC(=O)c2ccco2)nc(SCc3c(Cl)cccc3Cl)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J11 compound treatment 0.0741 0.199 0.15 0.1875 0.238 0.22 0.557971014 0.57117257463097 0.573280228391095 0.5457 0.8626 3178683 Maybridge4_003377 CC(C)C1(C)N2C(=O)c3ccccc3C2=NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J12 compound treatment 3.3939 3.52 1.27 2.5043 2.55 1.39 1.06870229 1.08190385063097 1.05127467665471 2.1396 0.9938 3064862 Maybridge4_003378 O=C1CS/C(=N\C2CC2)/N1Cc3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J13 compound treatment 6.2291 6.35 1.43 5.5677 5.62 1.68 4.212903226 4.22610478663097 1.70438681773872 2.7778 0.997 1167872 Maybridge4_003379 OC(=O)CNC(=O)CSc1ccccn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J14 compound treatment 2.1116 2.24 1.12 1.6707 1.72 1.21 1.00591716 1.01911872063097 1.01998266664622 1.933 0.9976 1457281 Maybridge4_003380 COCc1cc(OC(=O)N(C)C)nc(n1)c2ccncc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J15 compound treatment 2.119 2.24 1.12 1.4451 1.5 1.14 0.971631206 0.98483276663097 0.98846684602462 1.8772 0.998 3178684 Maybridge4_003381 CN(C)/C=N/n1cnc2sc3CCCCc3c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J16 compound treatment -1.2951 -1.17 -0.89 -0.8208 -0.771 -0.71 -1.350318471 -1.33711691036903 -1.34205093488113 -1.7024 -0.9657 3178685 Maybridge4_003382 NC(=N)NC(=N)Nc1cc(n[nH]1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J17 compound treatment 0.1402 0.265 0.2 0.291 0.341 0.32 0.315384615 0.32858617563097 0.329798674128541 0.4895 0.9801 1294257 Maybridge4_003383 COc1cc(Cc2cc(OC)c(C)cc2OC)c(OC)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J18 compound treatment 0.377 0.502 0.38 0.1947 0.245 0.23 -0.257861635 -0.24466007436903 -0.245562881591575 0.2102 0.4136 3178686 Maybridge4_003384 CCCCc1c(C)nc(nc1O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J19 compound treatment 0.0051 0.13 0.1 0.05 0.1 0.09 0.640449438 0.65365099863097 0.656063001668693 0.4896 0.7307 3176922 Maybridge4_003385 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(Br)c(=O)[nH]c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J20 compound treatment -0.5566 -0.432 -0.33 -0.2062 -0.156 -0.14 -0.34729064 -0.33408907936903 -0.335321883841136 -0.4672 -0.95 3064863 Maybridge4_003386 COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J21 compound treatment -0.4556 -0.331 -0.25 -1.528 -1.48 -1.37 -1.433333333 -1.42013177236903 -1.42537212564027 -1.7587 -0.8829 1169652 Maybridge4_003387 C1CN(CCO1)c2c3CCc4ccccc4-c3nc5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J22 compound treatment 0.3561 0.481 0.37 0.6777 0.728 0.67 0.330960854 0.34416241463097 0.34543239018566 0.8004 0.9511 1608425 Maybridge4_003388 CCCC1=NN(C(=O)C(C)(C)C)C(=O)C1Cc2c(F)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J23 mock treatment 0.5426 0.667 0.51 0.4127 0.463 0.43 0.416058394 0.42925995463097 0.430843944124922 0.7903 0.9966 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 J24 mock treatment -0.1452 -0.0205 -0.02 -0.1645 -0.114 -0.11 0.011111111 0.0243126716309696 0.0244023865368627 -0.056 -0.5107 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K01 compound treatment 0.1241 0.249 0.19 0.1818 0.232 0.21 -0.067114094 -0.0539125333690304 -0.0541114731618707 0.2024 0.6937 3064864 Maybridge4_003389 CSC1=N/C(=C\c2ccccc2O)/C(=O)N1Cc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K02 compound treatment -1.3692 -1.24 -0.95 -1.5216 -1.47 -1.36 -2.414473684 -2.40127212336903 -2.41013293084595 -2.7264 -0.9315 1422721 Maybridge4_003390 CCOC(=O)c1cnn(C(=O)COc2ccc(C)c3CCCc32)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K03 compound treatment 0.7194 0.844 0.64 0.0819 0.132 0.12 0.583870968 0.59707252863097 0.599275754443851 0.7885 0.8878 3178687 Maybridge4_003391 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCc3c[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K04 compound treatment 0.3427 0.467 0.36 0.465 0.515 0.48 0.375838926 0.38904048663097 0.390476064389616 0.7068 0.9924 1502240 Maybridge4_003392 COC(=O)c1[nH]c(C(=O)OC)c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K05 compound treatment 1.0351 1.16 0.87 0.7798 0.83 0.77 0.494949495 0.50815105563097 0.510026157011326 1.2407 0.9783 3064865 Maybridge4_003393 COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K06 compound treatment 1.2015 1.33 0.92 0.8876 0.938 0.87 1.195 1.20820156063097 1.10921713130468 1.6747 0.9944 3178688 Maybridge4_003394 CCOC(=O)/C=C(\C)/Nc1cccc(N\C(=C\C(=O)OCC)\C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K07 compound treatment 1.545 1.67 1.01 -1.434 -1.38 -1.28 0.538116592 0.55131815263097 0.553352542636773 0.1639 0.0951 3064866 Maybridge4_003395 FC(F)(F)c1ccc(cc1)c2nc(NC(=O)Nc3ccccc3)cs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K08 compound treatment 1.1883 1.31 0.92 1.5685 1.62 1.18 2.207407407 2.22060896763097 1.42025832918316 2.0319 0.9851 1570272 Maybridge4_003396 CCC1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K09 compound treatment 1.0909 1.22 0.89 1.0169 1.07 0.98 0.87654321 0.88974477063097 0.893027970831162 1.5947 0.999 3064867 Maybridge4_003397 FC(F)(F)c1ccncc1C(=O)NC(=O)Nc2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K10 compound treatment 0.5185 0.643 0.49 0.5818 0.632 0.59 0.418269231 0.43147079163097 0.433062939217805 0.8713 0.9923 1687043 Maybridge4_003398 Cc1cc(C)c(COc2ccc3C(=O)CC(C)(C)Oc3c2C)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K11 compound treatment -0.4565 -0.332 -0.25 -0.4233 -0.373 -0.35 -0.531914894 -0.51871333336903 -0.520627410052787 -0.6462 -0.9586 3064868 Maybridge4_003399 FC(F)(F)c1ccc(nc1)n2nc(oc2=O)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K12 compound treatment 1.85 1.97 1.07 1.7589 1.81 1.23 1.532258065 1.54545962563097 1.23779840250137 2.0462 0.998 1713701 Maybridge4_003400 COc1cccc(c1)C2CCN(CC2)C(=O)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K13 compound treatment 0.1706 0.295 0.23 0.2157 0.266 0.25 0.098591549 0.11179310963097 0.112205631482219 0.3371 0.9571 3064869 Maybridge4_003401 Cc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K14 compound treatment 1.368 1.49 0.97 1.1857 1.24 1.05 0.595588235 0.60878979563097 0.611036258712144 1.5191 0.9771 3178689 Maybridge4_003402 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccnc2Sc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K15 compound treatment 2.9701 3.09 1.23 1.6942 1.74 1.22 2.840206186 2.85340774663097 1.53807446178639 2.299 0.9937 1294252 Maybridge4_003403 CCOC(=O)c1cnn2c1nc(Sc3ccc(C)cc3)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K16 compound treatment 1.7387 1.86 1.05 0.7525 0.803 0.74 1.622641509 1.63584306963097 1.26711408349546 1.7687 0.9785 1553374 Maybridge4_003404 C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K17 compound treatment 0.0231 0.148 0.11 1.0377 1.09 0.99 0.664285714 0.67748727463097 0.679987234652222 1.029 0.8533 1663105 Maybridge4_003405 COc1ccc(Cc2cc(n[nH]c2=O)c3cccs3)c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K18 compound treatment -1.8187 -1.69 -1.29 -2.5112 -2.46 -2.28 -2.281167109 -2.26796554836903 -2.27633444829204 -3.3762 -0.9728 3064947 Maybridge4_003406 OC[C@H]1OC(Oc2ccc(cc2)c3coc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K19 compound treatment 2.57 2.69 1.18 1.7596 1.81 1.23 1.993377483 2.00657904363097 1.37046428655434 2.186 0.998 1252838 Maybridge4_003407 Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K20 compound treatment 2.0347 2.16 1.11 1.9116 1.96 1.27 1.891891892 1.90509345263097 1.34455228704134 2.148 0.9968 1353357 Maybridge4_003408 S=C1CC(Sc2ccccc2N1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K21 compound treatment 2.6525 2.78 1.19 1.1096 1.16 1.02 0.579012346 0.59221390663097 0.594399203899341 1.6215 0.9657 1332355 Maybridge4_003409 CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K22 compound treatment 0.5207 0.645 0.49 0.8872 0.937 0.87 0.818181818 0.83138337863097 0.834451222539984 1.2673 0.9741 3064948 Maybridge4_003410 CNC(=O)c1cc(OC)ccc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K23 mock treatment -0.2581 -0.133 -0.1 0.1338 0.184 0.17 -0.164893617 -0.15169205636903 -0.152251807217001 -0.0483 -0.193 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 K24 mock treatment 0.2263 0.351 0.27 1.0175 1.07 0.98 0.166666667 0.17986822763097 0.180531949880832 0.825 0.7991 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L01 compound treatment -0.4709 -0.346 -0.26 0.0089 0.0592 0.05 0.311111111 0.32431267163097 0.325509400697069 0.0671 0.1586 3064949 Maybridge4_003411 Cc1ncc(CO)c(/C=N/O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L02 compound treatment -1.4422 -1.32 -1.01 -0.8125 -0.762 -0.71 -0.310638298 -0.29743673736903 -0.29853429296914 -1.1603 -0.9179 2085598 Maybridge4_003412 CSc1sc(=S)sc1SC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L03 compound treatment -2.8161 -2.69 -2.05 -2.6768 -2.63 -2.43 -2.987804878 -2.97460331736903 -2.98557974401344 -4.3136 -0.9884 1341478 Maybridge4_003413 NNC(=O)CC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L04 compound treatment -0.7055 -0.581 -0.44 -0.3529 -0.303 -0.28 -0.172307692 -0.15910613136903 -0.159693240503701 -0.5099 -0.9302 1914392 Maybridge4_003414 O=C(c1ccccc1)n2ccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L05 compound treatment -1.5874 -1.46 -1.12 -1.8354 -1.79 -1.65 -1.491017964 -1.47781640336903 -1.48326961565141 -2.4552 -0.9877 3178690 Maybridge4_003415 C(SC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L06 compound treatment 4.6599 4.78 1.36 2.4094 2.46 1.37 2.415384615 2.42858617563097 1.46325939862371 2.4189 0.9994 1103414 Maybridge4_003416 OC(=O)C1CCCN1C(=O)OCC2c3ccccc3-c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L07 compound treatment -0.5658 -0.441 -0.34 -1.0318 -0.982 -0.91 -0.95035461 -0.93715304936903 -0.940611188355469 -1.2622 -0.9345 3064950 Maybridge4_003417 Oc1ccccc1c2cc(c(C#N)c(=O)[nH]2)c3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L08 compound treatment 2.373 2.5 1.16 1.3086 1.36 1.1 1.774086379 1.78728793963097 1.31234119464276 2.0593 0.9971 3178691 Maybridge4_003418 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L09 compound treatment -0.1464 -0.0218 -0.02 -0.7143 -0.664 -0.61 -1.176470588 -1.16326902736903 -1.16756154498712 -1.0387 -0.7871 3064952 Maybridge4_003419 O=C(/C=C\1/NCCOC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L10 compound treatment 1.0619 1.19 0.88 0.6867 0.737 0.68 0.772357724 0.78555928463097 0.788458035470195 1.357 0.9948 1604086 Maybridge4_003420 Clc1cccc(Cl)c1Cn2nnc(n2)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L11 compound treatment 0.3243 0.449 0.34 0.6569 0.707 0.65 0.382239382 0.39544094263097 0.396900138374362 0.805 0.9596 1004954 Maybridge4_003421 N(C(=Nc1ccccc1)Nc2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L12 compound treatment 0.6115 0.736 0.56 1.0974 1.15 1.02 0.254098361 0.26729992163097 0.268286270958528 1.0655 0.8946 3178692 Maybridge4_003422 CC1CN(CC(C)O1)c2ccc(NC(=S)NCc3ccco3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L13 compound treatment 0.3333 0.458 0.35 0.7174 0.768 0.71 0.085106383 0.0983079436309696 0.0986707045831703 0.6692 0.8383 3178693 Maybridge4_003423 FC(F)(F)C(NC(=O)Oc1ccccc1)(Oc2ccccc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L14 compound treatment 2.2267 2.35 1.14 1.3293 1.38 1.1 1.114864865 1.12806642563097 1.07318941625971 1.9134 0.9997 3064954 Maybridge4_003424 COCc1cc(O)nc(SCC(=O)C(C)(C)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L15 compound treatment 0.3694 0.494 0.38 0.0037 0.054 0.05 0.189368771 0.20257033163097 0.203317825716147 0.3639 0.8439 1022292 Maybridge4_003425 O=C1NC(Cc2ccccc2)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L16 compound treatment -1.3458 -1.22 -0.93 -1.3665 -1.32 -1.22 -1.043956044 -1.03075448336903 -1.03455801606498 -1.839 -0.9938 3064955 Maybridge4_003426 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnn(CC(=O)c3ccc(Cl)cc3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L17 compound treatment -0.0559 0.0687 0.05 -1.0641 -1.01 -0.94 -0.642384106 -0.62918254536903 -0.63150425865929 -0.8763 -0.7737 1517030 Maybridge4_003427 CC(=O)Oc1ccc(OC(=O)C)c2cc3c(OC(=O)C)ccc(OC(=O)C)c3cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L18 compound treatment 1.2579 1.38 0.94 0.0261 0.0764 0.07 0.43902439 0.45222595063097 0.453894685734173 0.8452 0.8084 3064957 Maybridge4_003428 CCN(CC)C(=S)Oc1nc(nc(C)c1CC(=C)C)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L19 compound treatment -2.5107 -2.39 -1.82 -5.0584 -5.01 -4.64 -6.233009709 -6.21980814836903 -6.24275953401573 -7.3329 -0.9181 1414175 Maybridge4_003429 NNC(=O)C1C(C1c2ccccc2)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L20 compound treatment 0.5427 0.667 0.51 0.0047 0.0551 0.05 -0.795321637 -0.78212007636903 -0.785006136367437 -0.1298 -0.1385 1151671 Maybridge4_003430 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L21 compound treatment 3.4632 3.59 1.27 0.8028 0.853 0.79 -0.826315789 -0.81311422836903 -0.816114658251262 0.7209 0.4222 1294591 Maybridge4_003431 C1CCN(CC1)c2cc(nc3ccccc23)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L22 compound treatment 0.932 1.06 0.81 0.2667 0.317 0.29 0.659793814 0.67299537463097 0.675478759329201 1.025 0.9386 3178694 Maybridge4_003432 CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)C1Cc3c(F)cccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L23 mock treatment 0.0266 0.151 0.12 -0.1246 -0.0743 -0.07 0.118309859 0.13151141963097 0.131996702976837 0.1031 0.5476 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 L24 mock treatment 0.5546 0.679 0.52 0.4531 0.503 0.47 0.201492537 0.21469409763097 0.215486328984937 0.6928 0.9495 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M01 compound treatment 2.9057 3.03 1.22 2.615 2.67 1.4 2.038251366 2.05145292663097 1.3814247358907 2.3136 0.9982 1614322 Maybridge4_003433 CC(C)NC(=O)N(Cc1ccccc1)Cc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M02 compound treatment -2.1958 -2.07 -1.58 -2.2543 -2.2 -2.04 -2.587096774 -2.57389521336903 -2.58339300819598 -3.5823 -0.9809 1632856 Maybridge4_003434 CCCCn1c(O)cc(C)c(C#N)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M03 compound treatment -1.1368 -1.01 -0.77 -1.0 -0.95 -0.88 -1.915662651 -1.90246109036903 -1.90948126158996 -2.0561 -0.918 3178695 Maybridge4_003435 CSC1=N/C(=C\Nc2cccc(Cl)c2)/C(=O)N1Cc3cccc(Cl)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M04 compound treatment -1.8144 -1.69 -1.29 -2.1198 -2.07 -1.92 -1.030150754 -1.01694919336903 -1.02070178389326 -2.4401 -0.9663 1626500 Maybridge4_003436 S=C(NCC1CC1)Nc2ccc3[nH]ccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M05 compound treatment 1.4426 1.57 0.99 2.2326 2.28 1.34 1.99378882 2.00699038063097 1.37056609492307 2.1335 0.9903 3178774 Maybridge4_003437 FC(F)(F)c1ccncc1C(=O)Nc2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M06 compound treatment 5.4792 5.6 1.4 5.3152 5.37 1.66 9.884297521 9.89749908163097 1.9830792838443 2.9126 0.99 3064958 Maybridge4_003438 NNC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M07 compound treatment 1.1116 1.24 0.9 1.2047 1.25 1.06 1.284883721 1.29808528163097 1.14686448454412 1.7903 0.995 3178775 Maybridge4_003439 CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c2cnc(OC)cc2C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M08 compound treatment 0.4353 0.56 0.43 0.1634 0.214 0.2 0.163120567 0.17632212763097 0.176972764604453 0.4631 0.9206 1042478 Maybridge4_003440 CNc1cc(=O)n(C)c(=O)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M09 compound treatment 0.6494 0.774 0.59 0.3128 0.363 0.34 0.299435028 0.31263658863097 0.313790232399679 0.7163 0.9569 3064959 Maybridge4_003441 Fc1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M10 compound treatment 0.5098 0.634 0.48 0.5271 0.577 0.53 0.444444444 0.45764600463097 0.459334739989263 0.8534 0.998 1313888 Maybridge4_003442 COc1cc(ccc1O)C2=NC(O)C(=O)Nc3ccc(Cl)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M11 compound treatment -1.6737 -1.55 -1.18 -2.9698 -2.92 -2.7 -1.823817292 -1.81061573136903 -1.81729698888009 -3.2925 -0.9501 3064960 Maybridge4_003443 NNC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M12 compound treatment 0.7647 0.889 0.68 0.9167 0.967 0.9 1.119266055 1.13246761563097 1.07523295537038 1.5296 0.9836 3178776 Maybridge4_003444 Fc1ccc(cc1)c2nnc(CSCc3cccc4ccccc34)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M13 compound treatment -0.8159 -0.691 -0.53 -0.8927 -0.842 -0.78 -0.730964467 -0.71776290636903 -0.720411485372434 -1.1709 -0.9875 3178777 Maybridge4_003445 Clc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M14 compound treatment 0.924 1.05 0.8 0.4504 0.501 0.46 0.426470588 0.43967214863097 0.441294559612245 0.9845 0.9607 3064961 Maybridge4_003446 Nn1c(cc(c(C#N)c1=O)C(F)(F)F)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M15 compound treatment 3.9535 4.08 1.31 7.8065 7.86 1.78 5.326923077 5.34012463763097 1.79193905066666 2.818 0.9908 3178778 Maybridge4_003447 CCOC(=O)c1cnn2c1nc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M16 compound treatment 0.8426 0.967 0.74 1.6923 1.74 1.21 3.743801653 3.75700321363097 1.65707136367688 2.0841 0.9547 1593342 Maybridge4_003448 CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M17 compound treatment -0.8528 -0.728 -0.56 -0.9944 -0.944 -0.87 0.324324324 0.33752588463097 0.338771371076711 -0.6299 -0.578 1609655 Maybridge4_003449 O=c1[nH]nc(cc1CC2CCCCC2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M18 compound treatment 0.3683 0.493 0.38 0.4 0.45 0.42 0.312 0.32520156063097 0.326401569739435 0.6464 0.9951 1690877 Maybridge4_003450 O=c1n(c2ccccc2)c(=O)n3C4CCC(C4)n31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M19 compound treatment 0.5636 0.688 0.53 1.0463 1.1 0.99 0.695945946 0.70914750663097 0.711764294402687 1.2877 0.9681 1634815 Maybridge4_003451 Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M20 compound treatment -0.9477 -0.823 -0.63 -0.4074 -0.357 -0.33 -0.466257669 -0.45305610836903 -0.454727906793471 -0.816 -0.9681 3065001 Maybridge4_003452 C1Sc2ccccc2C3=Nc4ccccc4SC(C13)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M21 compound treatment -1.3795 -1.25 -0.96 -2.041 -1.99 -1.84 -1.005586592 -0.99238503136903 -0.996046978976037 -2.1921 -0.9516 3065002 Maybridge4_003453 CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M22 compound treatment 0.1893 0.314 0.24 0.1351 0.185 0.17 0.207792208 0.22099376863097 0.221809246068275 0.3655 0.9909 3065003 Maybridge4_003454 NC(=O)c1cc(Cl)ccc1I 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M23 mock treatment 0.4254 0.55 0.42 0.1289 0.179 0.17 0.329545455 0.34274701563097 0.344011768296542 0.5368 0.9458 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 M24 mock treatment 0.6757 0.8 0.61 0.1983 0.249 0.23 0.4 0.41320156063097 0.414726293893095 0.7249 0.9375 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N01 compound treatment -0.4534 -0.329 -0.25 -0.0227 0.0276 0.03 -0.225165563 -0.21196400236903 -0.212746159542619 -0.2529 -0.7666 1588083 Maybridge4_003455 CC(=O)Oc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N02 compound treatment -1.4511 -1.33 -1.01 -2.614 -2.56 -2.37 -0.956140351 -0.942938790369031 -0.94641827901285 -2.5014 -0.91 1124592 Maybridge4_003456 CC1CC2(CCCCC2)N(Cc3ccccc13)S(=O)(=O)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N03 compound treatment 0.2593 0.384 0.29 0.086 0.136 0.13 0.105919003 0.11912056363097 0.11956012413334 0.3111 0.913 3065004 Maybridge4_003457 CNC(=S)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N04 compound treatment 0.095 0.22 0.17 -0.9633 -0.913 -0.85 -0.537878788 -0.52467722736903 -0.526613311103147 -0.6954 -0.6885 1007974 Maybridge4_003458 O=C(Nc1ccccc1)OC2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N05 compound treatment -0.6861 -0.561 -0.43 -0.7745 -0.724 -0.67 -0.792207792 -0.77900623136903 -0.781880801132411 -1.0859 -0.9734 3178779 Maybridge4_003459 CC(CNc1ccccc1)/C(=N/c2ccccc2)/Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N06 compound treatment 1.2579 1.38 0.94 0.9471 0.997 0.92 0.472222222 0.48542378263097 0.487215019301214 1.3568 0.966 1711036 Maybridge4_003460 CC1(C)c2ccccc2N3CC(=O)N(CC=C)C31C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N07 compound treatment -0.1606 -0.0359 -0.03 0.359 0.409 0.38 0.082125604 0.0953271646309696 0.0956789263679655 0.2582 0.659 854262 Maybridge4_003461 CC(N)(Cc1cccc(O)c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N08 compound treatment -1.2846 -1.16 -0.89 -1.348 -1.3 -1.2 -0.890140845 -0.87693928436903 -0.880175231720488 -1.713 -0.9886 1129507 Maybridge4_003462 CC(N(C(=O)c1sc2ccccc2c1Cl)c3ccccn3)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N09 compound treatment 2.806 2.93 1.21 1.5807 1.63 1.18 1.782142857 1.79534441763097 1.31462230127645 2.1417 0.999 1387784 Maybridge4_003463 COc1ccc(Sc2ccccc2COC(=O)C)c(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N10 compound treatment 3.9016 4.03 1.31 3.4144 3.46 1.51 2.642241379 2.65544293963097 1.50513982270944 2.4962 0.9979 1366361 Maybridge4_003464 NNC(=O)Cn1nnc(n1)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N11 compound treatment 0.5044 0.629 0.48 0.4118 0.462 0.43 0.587301587 0.60050314763097 0.602719032589888 0.8722 0.9896 3178780 Maybridge4_003465 CC1(C)NCS[C@H]1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N12 compound treatment 0.5708 0.695 0.53 0.4228 0.473 0.44 -0.549295775 -0.53609421436903 -0.538072427324067 0.2487 0.2847 2078075 Maybridge4_003466 CC[n+]1c(C)csc1Nc2ccc(cc2)N3CC(C)OC(C)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N13 compound treatment 1.1735 1.3 0.91 1.2948 1.35 1.09 0.698630137 0.71183169763097 0.714458390194172 1.571 0.9859 3178781 Maybridge4_003467 CCOC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N14 compound treatment -1.1654 -1.04 -0.79 -0.0052 0.0451 0.04 -0.472972973 -0.45977141236903 -0.461467990582198 -0.7008 -0.7622 3065007 Maybridge4_003468 FC(F)(F)c1cc(=O)oc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N15 compound treatment 0.1857 0.31 0.24 -0.2226 -0.172 -0.16 -0.162303665 -0.14910210436903 -0.149652298171874 -0.0418 -0.1296 1675436 Maybridge4_003469 CCOC(=O)c1c(C)n(O)c2ccc3nonc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N16 compound treatment 2.0945 2.22 1.12 1.3981 1.45 1.13 1.285046729 1.29824828963097 1.14693029675447 1.9576 0.9999 1084802 Maybridge4_003470 CC(C)CCc1c(C)nc(N)nc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N17 compound treatment 1.5061 1.63 1.0 1.6576 1.71 1.21 2.027586207 2.04078776763097 1.37884620263258 2.0709 0.9918 1383041 Maybridge4_003471 Clc1ccc(C(=O)N2CCC(CC2)NC(=O)c3ccccc3)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N18 compound treatment -0.4745 -0.35 -0.27 -0.7661 -0.716 -0.66 -0.986784141 -0.97358258036903 -0.977175146044358 -1.1009 -0.9095 3065008 Maybridge4_003472 CS/C(=N/C(C)(C)C)/Nc1ccccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N19 compound treatment 2.2291 2.35 1.14 -0.1381 -0.0878 -0.08 2.205673759 2.21887531963097 1.41987898022804 1.4294 0.785 1673966 Maybridge4_003473 Cc1c(NC(=O)C(C)(C)C)c(=O)n(c2ccccc2)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N20 compound treatment 3.5625 3.69 1.28 2.9403 2.99 1.45 1.675438596 1.68864015663097 1.2834066268189 2.3196 0.9983 1479223 Maybridge4_003474 Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NC(=O)C(C)(C)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N21 compound treatment -0.0951 0.0296 0.02 -0.5284 -0.478 -0.44 -0.560165975 -0.54696441436903 -0.548982738875148 -0.5595 -0.793 1920716 Maybridge4_003475 CC(C)COc1ccc(cc1)/C(=N\O)/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N22 compound treatment 0.0588 0.183 0.14 0.1227 0.173 0.16 0.084507042 0.0977086026309696 0.098069151986591 0.2299 0.9815 3178782 Maybridge4_003476 CC(=C)CC1C(=NN(C1=O)S(=O)(=O)c2ccccc2Cl)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N23 mock treatment 0.3429 0.468 0.36 0.2595 0.31 0.29 0.570422535 0.58362409563097 0.585777696091306 0.7098 0.9548 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 N24 mock treatment 0.669 0.794 0.61 0.3495 0.4 0.37 0.618556701 0.63175826163097 0.634089479435811 0.9295 0.9766 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O01 compound treatment -0.0588 0.0658 0.05 0.4076 0.458 0.42 0.021276596 0.0344781566309696 0.0346053826563305 0.2938 0.6858 3178783 Maybridge4_003477 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCOc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O02 compound treatment -2.2722 -2.15 -1.64 -2.1025 -2.05 -1.9 -1.967611336 -1.95440977536903 -1.96162163968962 -3.1758 -0.9971 3065009 Maybridge4_003478 Cc1ccc(OCc2nnc(S)n2C3CCCCC3)c4CCCc41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O03 compound treatment 1.0502 1.17 0.88 0.8657 0.916 0.85 0.487394958 0.50059651863097 0.502443743413217 1.2852 0.9748 1042314 Maybridge4_003479 CNC(=O)Nc1cccc2cccnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O04 compound treatment -1.7547 -1.63 -1.24 -2.1757 -2.13 -1.97 -1.995049505 -1.98184794436903 -1.98916105682833 -3.0029 -0.9806 1378461 Maybridge4_003480 S=C(NC1CCCCC1)Nc2ccc3[nH]ccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O05 compound treatment 2.2825 2.41 1.15 1.66 1.71 1.21 1.494296578 1.50749813863097 1.22491211994188 2.0645 0.9996 3178784 Maybridge4_003481 FC(F)(F)c1ccncc1C(=O)NCc2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O06 compound treatment -0.6394 -0.515 -0.39 -0.3371 -0.287 -0.27 -0.081632653 -0.0684310923690304 -0.0686836063298666 -0.4198 -0.8761 3065010 Maybridge4_003482 CC(C)(C)C(=S)Nc1cccc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O07 compound treatment 2.5973 2.72 1.19 1.9752 2.03 1.28 1.690789474 1.70399103463097 1.28803507604138 2.1701 0.9993 3178785 Maybridge4_003483 COc1cccc(CNC(=O)c2cnc(OC)cc2C(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O08 compound treatment -0.1055 0.0192 0.01 -1.2035 -1.15 -1.07 -0.728323699 -0.71512213836903 -0.717760972813868 -1.0224 -0.7946 1115300 Maybridge4_003484 NNC(=O)COc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O09 compound treatment -0.5 -0.375 -0.29 -0.7126 -0.662 -0.61 -0.257894737 -0.24469317636903 -0.245596105739518 -0.6612 -0.9183 3178786 Maybridge4_003485 NC(=O)C1=CN(CCC1C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O10 compound treatment 0.7602 0.885 0.68 0.8222 0.873 0.81 0.50295858 0.51616014063097 0.518064795913011 1.1554 0.9846 1008942 Maybridge4_003486 Cc1cccc(NC(=O)Nc2cccc(C)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O11 compound treatment 0.8473 0.972 0.74 0.6587 0.709 0.66 0.625899281 0.63910084163097 0.641459153902586 1.1776 0.9979 3178787 Maybridge4_003487 FC(F)(F)COc1ncccc1C(=O)NCc2ccc(Cl)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O12 compound treatment 0.2746 0.399 0.3 0.1496 0.2 0.19 0.083333333 0.0965348936309696 0.0968911119449811 0.3387 0.9169 1449652 Maybridge4_003488 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O13 compound treatment 0.3383 0.463 0.35 -0.5197 -0.469 -0.43 -0.078571429 -0.0653698683690304 -0.0656110862688148 -0.0849 -0.1505 3178788 Maybridge4_003489 COC(=O)c1cc2cc(Br)ccc2c(Br)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O14 compound treatment 1.8211 1.95 1.07 0.6765 0.727 0.67 1.449704142 1.46290570263097 1.20931224060908 1.7039 0.9744 1523809 Maybridge4_003490 CCOC(=O)COc1nc(C)c(CC=C)c(C)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O15 compound treatment 2.1118 2.24 1.12 3.1494 3.2 1.48 2.353383459 2.36658501963097 1.45093870779503 2.3375 0.9928 1444175 Maybridge4_003491 CCOC(=O)c1cnn2c1nc(N3CC(C)CC(C)C3)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O16 compound treatment 0.2988 0.423 0.32 0.1555 0.206 0.19 0.004901961 0.0181035216309696 0.0181703244802865 0.3071 0.8176 3065040 Maybridge4_003492 O=C1/C(=C/c2ccc3ccccc3c2)/COc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O17 compound treatment -0.527 -0.402 -0.31 -0.9665 -0.916 -0.85 -1.538461538 -1.52525997736903 -1.53088825867884 -1.5509 -0.8728 3065041 Maybridge4_003493 Cc1cc(CO)cc(C)c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O18 compound treatment 0.0097 0.134 0.1 0.236 0.286 0.27 0.335616438 0.34881799863097 0.350105153510367 0.4144 0.9189 1280927 Maybridge4_003494 O=c1n(c2ccccc2)c(=O)n3C4CC(C=C4)n31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O19 compound treatment -2.6172 -2.49 -1.9 -3.3391 -3.29 -3.05 -3.026143791 -3.01294223036903 -3.02406012941203 -4.6023 -0.9804 3065042 Maybridge4_003495 CC1=C(Sc2ccccc2N1)C(=O)Nn3cnc4cccc(F)c4c3=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O20 compound treatment 0.1914 0.316 0.24 0.1674 0.218 0.2 0.470588235 0.48378979563097 0.485575002812058 0.536 0.9266 3065043 Maybridge4_003496 Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O21 compound treatment -2.8988 -2.77 -2.12 -3.6636 -3.61 -3.35 -0.145522388 -0.13232082736903 -0.132809097467656 -3.2306 -0.8155 1222795 Maybridge4_003497 CCOC(=O)c1cnn(C(=O)COc2ccc(cc2C(C)(C)C)C(C)(C)C)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O22 compound treatment 2.665 2.79 1.2 1.1844 1.23 1.05 0.245989305 0.25919086563097 0.260147292159135 1.4468 0.8973 3065044 Maybridge4_003498 Cc1cc(nc2CC(C)(C)C/C(=N/O)/c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O23 mock treatment 0.2825 0.407 0.31 0.2991 0.349 0.32 0.073333333 0.0865348936309696 0.0868542114729742 0.4163 0.9112 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 O24 mock treatment 0.4888 0.613 0.47 0.2549 0.305 0.28 0.089171975 0.10237353563097 0.102751298809549 0.4927 0.8857 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P01 compound treatment -3.342 -3.22 -2.46 -3.0169 -2.97 -2.75 -4.105263158 -4.09206159736903 -4.10716149781144 -5.3747 -0.9741 1411988 Maybridge4_003499 O=C(CC#N)NC(=O)NC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P02 compound treatment -0.6047 -0.48 -0.37 -0.4242 -0.374 -0.35 -0.272727273 -0.25952571236903 -0.260483374497464 -0.5618 -0.9901 1452749 Maybridge4_003500 CC1CC2(CCCCC2)N(Cc3ccccc13)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P03 compound treatment 1.2741 1.4 0.94 0.9759 1.03 0.95 0.985294118 0.99849567863097 1.0021801748148 1.6722 0.9996 2102798 Maybridge4_003501 COC(=O)/C=C\1/OC(=CC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P04 compound treatment -0.2132 -0.0885 -0.07 0.0894 0.14 0.13 0.115740741 0.12894230163097 0.129418104810153 0.1104 0.566 1582498 Maybridge4_003502 CC(=O)NC(=O)NCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P05 compound treatment 2.4981 2.62 1.17 1.929 1.98 1.27 0.763513514 0.77671507463097 0.779581189917842 1.8633 0.9809 3065047 Maybridge4_003503 CCOC(=O)CC1=NC(=O)CS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P06 compound treatment 3.4898 3.61 1.28 0.299 0.349 0.32 0.736842105 0.75004366563097 0.752811362159724 1.3587 0.8955 1631994 Maybridge4_003504 Cc1ccc2N3CC(=O)N(Cc4ccccc4)C3(C)C(C)(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P07 compound treatment 0.4685 0.593 0.45 0.1409 0.191 0.18 -0.525139665 -0.51193810436903 -0.513827180137982 0.0669 0.0946 3065048 Maybridge4_003505 CC(=O)N1CC(O)C[C@H]1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P08 compound treatment 0.8929 1.02 0.78 0.4294 0.48 0.44 0.201388889 0.21459044963097 0.215382298518924 0.8291 0.9011 3178789 Maybridge4_003506 CN1N=C(C)C(Cc2c(Cl)cccc2Cl)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P09 compound treatment -1.1038 -0.979 -0.75 -2.1106 -2.06 -1.91 -2.444444444 -2.43124288336903 -2.44021428436499 -2.9417 -0.9232 1247915 Maybridge4_003507 O=C(Oc1ccc(Oc2ccccc2)cc1)N3CCC(CC3)OC(=O)n4ccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P10 compound treatment 3.84 3.96 1.3 2.9648 3.02 1.45 2.628378378 2.64157993863097 1.5027143696566 2.4605 0.9982 3065049 Maybridge4_003508 CN(C)/N=C(\Cn1nnc(n1)N2CCCC2)/c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P11 compound treatment 0.8458 0.97 0.74 1.004 1.05 0.97 1.409090909 1.42229246963097 1.1946481569435 1.6798 0.9822 1294581 Maybridge4_003509 OC(=O)c1ccc2cc[nH]c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P12 compound treatment 1.8779 2.0 1.08 1.6609 1.71 1.21 0.261538462 0.27474002263097 0.275753826282396 1.4788 0.9006 1153919 Maybridge4_003510 CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P13 compound treatment 1.9172 2.04 1.09 0.9383 0.989 0.92 0.972093023 0.98529458363097 0.988930367151148 1.7268 0.9975 3178790 Maybridge4_003511 CN(C)C(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P14 compound treatment 0.123 0.248 0.19 0.4326 0.483 0.45 0.042016807 0.0552183676309696 0.0554221260138727 0.3993 0.8172 1634696 Maybridge4_003512 OCN1N=C(CCC1=O)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P15 compound treatment 2.2 2.32 1.13 2.3986 2.45 1.37 1.503184713 1.51638627363097 1.22796106872257 2.1526 0.997 1538301 Maybridge4_003513 OC(=O)CCn1nc(Nc2ccccc2)n(c3ccccc3)c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P16 compound treatment -0.1105 0.0142 0.01 -0.039 0.0114 0.01 0.038461538 0.0516630986309696 0.0518537379034516 0.0423 0.7824 3065050 Maybridge4_003514 COCc1nc(S)nc(O)c1Cc2c(F)cccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P17 compound treatment 0.8263 0.951 0.73 0.5706 0.621 0.57 0.609589041 0.62279060163097 0.625088728347132 1.1118 0.9953 1358448 Maybridge4_003515 COc1ccccc1C2CCN(CC2)C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P18 compound treatment 3.0964 3.22 1.24 2.6797 2.73 1.41 1.859030837 1.87223239763097 1.33580792642656 2.3043 0.9986 3065051 Maybridge4_003516 CC(C)(C)NC(=S)NCC1CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P19 compound treatment 0.4749 0.6 0.46 -0.6275 -0.577 -0.53 -0.986666667 -0.973465106369031 -0.977057238559753 -0.6085 -0.5054 1357507 Maybridge4_003517 Clc1ccc(Nc2ccc(nn2)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P20 compound treatment 2.5 2.62 1.17 1.4276 1.48 1.14 2.134328358 2.14752991863097 1.4039422650486 2.1452 0.9955 1680143 Maybridge4_003518 Cc1cc(Nc2ccc(F)cc2)nc(SCc3c(Cl)cccc3Cl)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P21 compound treatment 1.6963 1.82 1.04 2.5929 2.64 1.4 1.975 1.98820156063097 1.3658899528451 2.2 0.9921 1714479 Maybridge4_003519 CCOC(=O)N1CCN(CC(O)Cn2c(=O)n(C)c3ncn(C)c3c2=O)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P22 compound treatment -1.3919 -1.27 -0.97 -1.1462 -1.1 -1.01 -0.532967033 -0.51976547236903 -0.521683431495359 -1.4454 -0.9664 3178866 Maybridge4_003520 CCCC1=NN(C(=O)C1CC=C)S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P23 mock treatment 0.1026 0.227 0.17 0.8221 0.872 0.81 0.355072464 0.36827402463097 0.369632973164645 0.7799 0.8616 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2058 P24 mock treatment 0.2782 0.403 0.31 0.2933 0.344 0.32 0.276315789 0.28951734963097 0.290585682316525 0.529 0.9993 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A01 compound treatment -0.4802 -0.356 -0.27 -0.2667 -0.216 -0.2 -0.028985507 -0.0157839463690304 -0.0158421898761452 -0.2814 -0.8336 3178890 Maybridge4_004577 CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A02 compound treatment 0.2754 0.4 0.31 0.6349 0.685 0.63 0.300429185 0.31363074563097 0.314788057885934 0.7243 0.9391 1333720 Maybridge4_004578 COc1ccc(OCc2ncc(s2)c3ccc4OCCCOc4c3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A03 compound treatment 0.391 0.516 0.39 1.0698 1.12 1.0 0.923076923 0.93627848363097 0.939733395428555 1.3492 0.9434 1593366 Maybridge4_004579 Cc1nn(c(N)c1c2nc(cs2)c3ccccc3)c4cc(Cl)ccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A04 compound treatment 0.1985 0.323 0.25 0.8325 0.883 0.82 0.903743316 0.91694487663097 0.920328446506165 1.1457 0.9126 3178891 Maybridge4_004580 Cc1ccc(cc1F)c2nc(cs2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A05 compound treatment -3.367 -3.24 -2.47 -6.3081 -6.26 -5.79 -4.159235669 -4.14603410836903 -4.16133316992457 -7.1765 -0.9504 3065742 Maybridge4_004581 FC(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCC(CC3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A06 compound treatment -0.1404 -0.0157 -0.01 -0.2 -0.15 -0.14 -0.410714286 -0.39751272536903 -0.398979566088516 -0.3173 -0.751 3178892 Maybridge4_004582 Cc1c(C#N)c(SCc2cccc(c2)C(F)(F)F)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A07 compound treatment 0.1336 0.258 0.2 0.2705 0.321 0.3 0.436923077 0.45012463763097 0.45178561879002 0.5461 0.949 3178893 Maybridge4_004583 CCOC(=O)c1cc(C#N)c(Sc2ccc(C)cc2)nc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A08 compound treatment 1.1458 1.27 0.91 0.6917 0.742 0.69 0.793103448 0.80630500863097 0.809280312170968 1.3871 0.9938 3065743 Maybridge4_004584 Cn1nc(c2cccc(c2)C3OCCO3)c(=O)n(C)c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A09 compound treatment -0.0294 0.0952 0.07 -0.2234 -0.173 -0.16 -0.25477707 -0.24157550936903 -0.242466934401132 -0.1905 -0.636 3178894 Maybridge4_004585 Cc1nc(cs1)C(=N)NC(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A10 compound treatment 1.551 1.68 1.01 1.641 1.69 1.2 1.0703125 1.08351406063097 1.05205420548337 1.8856 0.9973 3065744 Maybridge4_004586 CC1=N/C(=C\c2sccc2C)/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A11 compound treatment 0.7813 0.906 0.69 0.521 0.571 0.53 -0.734375 -0.72117343936903 -0.723834603400183 0.2866 0.2532 1220314 Maybridge4_004587 Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A12 compound treatment 0.0769 0.202 0.15 0.0338 0.0841 0.08 -0.157894737 -0.14469317636903 -0.145227101019449 0.0499 0.2214 3178895 Maybridge4_004588 Cc1ccccc1c2nnc(o2)c3cc(nn3Cc4ccc(F)cc4)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A13 compound treatment 0.2539 0.379 0.29 0.3975 0.448 0.41 0.168674699 0.18187625963097 0.182547391613692 0.5116 0.9521 3178896 Maybridge4_004589 FC(F)(F)COc1ccc(cn1)c2nnc(SCc3ccccc3C(F)(F)F)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A14 compound treatment -3.3205 -3.2 -2.44 -4.0163 -3.97 -3.67 -2.920948617 -2.90774705636903 -2.91847678025469 -5.2133 -0.9861 3065746 Maybridge4_004590 CN(C)/C=C/C(=O)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A15 compound treatment 6.3249 6.45 1.43 6.814 6.86 1.74 5.54601227 5.55921383063097 1.80611408511368 2.8733 0.9952 3178897 Maybridge4_004591 CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCN(CC2)C(=O)c3snnc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A16 compound treatment 0.4585 0.583 0.44 2.2216 2.27 1.33 3.223021583 3.23622314363097 1.59394885179556 1.9479 0.9161 3065747 Maybridge4_004592 CC1CCCCN1C(=S)Nc2cccc(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A17 compound treatment 2.4104 2.54 1.16 3.0739 3.12 1.47 2.301775148 2.31497670863097 1.44036902031198 2.3511 0.9949 3178898 Maybridge4_004593 FC(F)(F)c1ccc(nc1)c2nnc(c3ccccn3)c(n2)c4ccccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A18 compound treatment -1.2906 -1.17 -0.89 -1.6822 -1.63 -1.51 -2.267782427 -2.25458086636903 -2.2629003761837 -2.6926 -0.9405 3065748 Maybridge4_004594 CC(C)n1c(=S)[nH]c2cc(ccc12)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A19 compound treatment -1.7186 -1.59 -1.22 -1.6869 -1.64 -1.52 -1.838709677 -1.82550811636903 -1.83224432748367 -2.635 -0.9866 3178899 Maybridge4_004595 COc1ccc(OCC(=N)NC(=S)Nc2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A20 compound treatment 1.1535 1.28 0.91 0.7021 0.752 0.7 0.737113402 0.75031496263097 0.753083660258459 1.3616 0.9936 3065749 Maybridge4_004596 Clc1ccc(NC(=C(C#N)C#N)NC(=O)c2ccccc2Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A21 compound treatment 1.8538 1.98 1.08 -1.2146 -1.16 -1.08 1.220125786 1.23332734663097 1.12002165856974 0.6449 0.3412 3178900 Maybridge4_004597 FC(F)(F)c1cc(nc(Sc2ccccc2NC(=O)c3cccs3)c1C#N)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A22 mock treatment 0.4866 0.611 0.47 0.4524 0.503 0.47 0.417391304 0.43059286463097 0.432181772625737 0.7876 0.9994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A23 mock treatment 0.2435 0.368 0.28 0.0 0.0503 0.05 0.287769784 0.30097134463097 0.302081943098712 0.3635 0.8756 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 A24 mock treatment 0.4286 0.553 0.42 0.0288 0.0792 0.07 -0.026086957 -0.0128853963690304 -0.0129329440898317 0.2786 0.6499 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B01 mock treatment 0.9119 1.04 0.79 0.3615 0.412 0.38 0.148809524 0.16201108463097 0.162608913180292 0.7707 0.863 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B02 mock treatment 0.0765 0.201 0.15 -0.221 -0.171 -0.16 0.368015414 0.38121697463097 0.382623683261061 0.2183 0.4944 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B03 mock treatment 0.3753 0.5 0.38 0.3176 0.368 0.34 0.183035714 0.19623727463097 0.196961399436892 0.5307 0.9682 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B04 mock treatment -0.2901 -0.165 -0.13 -0.0612 -0.0109 -0.01 -0.162068966 -0.14886740536903 -0.149416733121486 -0.165 -0.8423 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B05 mock treatment 0.3926 0.517 0.39 0.2784 0.329 0.3 0.55 0.56320156063097 0.565279800973198 0.73 0.9686 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B06 mock treatment -0.1322 -0.00754 -0.01 0.1181 0.168 0.16 0.097222222 0.11042378263097 0.110831251600956 0.1507 0.7874 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B07 mock treatment 0.6341 0.759 0.58 0.0544 0.105 0.1 0.168831169 0.18203272963097 0.182704438995378 0.4958 0.8063 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B08 mock treatment 0.6129 0.738 0.56 -0.0934 -0.0431 -0.04 0.318584071 0.33178563163097 0.333009936272197 0.4942 0.7543 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B09 mock treatment 0.4526 0.577 0.44 0.2851 0.335 0.31 0.504032258 0.51723381863097 0.519142435835509 0.7333 0.98 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B10 mock treatment 0.0389 0.164 0.12 0.7066 0.757 0.7 0.146666667 0.15986822763097 0.160458148936818 0.5693 0.7802 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B11 mock treatment 0.2583 0.383 0.29 -0.0155 0.0348 0.03 -0.157534247 -0.14433268636903 -0.144865280794334 0.1037 0.3164 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B12 mock treatment 0.1971 0.322 0.25 0.2 0.25 0.23 0.25 0.26320156063097 0.264172786812992 0.4281 0.9986 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B13 mock treatment 0.1574 0.282 0.22 0.2245 0.275 0.25 0.366906475 0.38010803563097 0.381510652223808 0.4914 0.9701 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B14 mock treatment -0.1872 -0.0625 -0.05 -0.8438 -0.793 -0.73 0.353846154 0.36704771463097 0.368402138022862 -0.239 -0.2904 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B15 mock treatment 0.1009 0.226 0.17 -0.2127 -0.162 -0.15 0.313106796 0.32630835663097 0.327512449868916 0.2017 0.505 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B16 mock treatment -0.462 -0.337 -0.26 -0.623 -0.573 -0.53 -0.353658537 -0.34045697636903 -0.341713278681635 -0.6521 -0.957 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B17 mock treatment 0.313 0.438 0.33 0.3352 0.385 0.36 0.448275862 0.46147742263097 0.463180296102529 0.6663 0.9895 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B18 mock treatment 0.4706 0.595 0.45 0.1776 0.228 0.21 0.37628866 0.38949022063097 0.390927457929304 0.6098 0.9598 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B19 mock treatment 0.1581 0.283 0.22 0.1324 0.183 0.17 0.054187192 0.0673887526309696 0.0676374203089733 0.2613 0.9253 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B20 mock treatment 0.456 0.581 0.44 0.0508 0.101 0.09 0.081967213 0.0951687736309696 0.0955199508976993 0.365 0.7887 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B21 mock treatment 0.1429 0.268 0.2 -0.0397 0.0106 0.01 0.328703704 0.34190526463097 0.343166911195621 0.3216 0.8053 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B22 mock treatment 0.0586 0.183 0.14 0.6381 0.688 0.64 0.129411765 0.14261332563097 0.143139575533995 0.5314 0.7954 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B23 mock treatment -0.0963 0.0283 0.02 -0.3208 -0.27 -0.25 0.0625 0.0757015606309696 0.0759809029628635 -0.0882 -0.336 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 B24 mock treatment -0.4663 -0.342 -0.26 -0.1495 -0.0992 -0.09 -0.429577465 -0.41637590436903 -0.417912351109381 -0.4448 -0.8878 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C01 compound treatment 0.3472 0.472 0.36 -0.0136 0.0367 0.03 -0.045112782 -0.0319112213690304 -0.0320289752821137 0.209 0.5757 3065750 Maybridge4_004598 FC(F)(F)c1cccc(NC(=O)CCn2cccc(c2=O)C(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C02 compound treatment -0.2661 -0.141 -0.11 -0.3791 -0.329 -0.3 -0.115044248 -0.10184268736903 -0.102218491692467 -0.2971 -0.8769 3178901 Maybridge4_004599 Oc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C03 compound treatment -0.5348 -0.41 -0.31 -0.234 -0.184 -0.17 -0.375 -0.36179843936903 -0.363133492687437 -0.4886 -0.9605 3178902 Maybridge4_004600 CN(CCOC(=O)c1snnc1C)c2ccc(C#N)cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C04 compound treatment -2.7165 -2.59 -1.98 -1.717 -1.67 -1.54 -1.624113475 -1.61091191436903 -1.6168562553692 -2.9665 -0.9939 1339676 Maybridge4_004601 Cn1nc(cc1C(=O)Nc2cccnc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C05 compound treatment 0.8081 0.933 0.71 -0.8546 -0.804 -0.74 0.28685259 0.30005415063097 0.30116136460956 0.1548 0.1442 3065771 Maybridge4_004602 CCCNC(=O)Nc1ccc(nc1)N2CCC(CC2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C06 compound treatment 1.3039 1.43 0.95 2.1528 2.2 1.32 1.542105263 1.55530682363097 1.24108399604397 2.0291 0.991 1741890 Maybridge4_004603 Cc1cc(C(=O)Nc2ccc(C)cc2)n(Cc3ccc(C)cc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C07 compound treatment 0.4784 0.603 0.46 0.3133 0.364 0.34 0.296650718 0.30985227863097 0.310995648164358 0.6396 0.9848 3065772 Maybridge4_004604 CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C08 compound treatment 0.0906 0.215 0.16 0.3549 0.405 0.38 0.541832669 0.55503422963097 0.557082332136304 0.6331 0.9156 3065773 Maybridge4_004605 N#Cc1ccc(nc1)N2CCCNCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C09 compound treatment 1.0 1.12 0.86 0.2429 0.293 0.27 0.529239766 0.54244132663097 0.544442960729841 0.9666 0.9188 3065774 Maybridge4_004606 Cc1nc(cs1)C(=N)NC(=O)c2ccc(OC(F)(F)F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C10 compound treatment -1.2732 -1.15 -0.88 -1.3924 -1.34 -1.24 -0.497409326 -0.48420776536903 -0.485994514878181 -1.5041 -0.9421 3065775 Maybridge4_004607 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C11 compound treatment 2.5504 2.68 1.18 2.4885 2.54 1.38 -0.451851852 -0.43865029136903 -0.440268931648777 1.2263 0.6553 3065776 Maybridge4_004608 Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1c3ccc(OCC(F)(F)F)nc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C12 compound treatment 1.2293 1.35 0.93 0.876 0.926 0.86 0.73553719 0.74873875063097 0.751501631961781 1.4667 0.9962 3065777 Maybridge4_004609 Cc1cc(nn1C(C)(C)C)C(=O)Nc2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C13 compound treatment 0.4341 0.559 0.43 -0.396 -0.346 -0.32 0.201492537 0.21469409763097 0.215486328984937 0.1858 0.3231 3178903 Maybridge4_004610 CSc1nnc(c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C14 compound treatment 1.335 1.46 0.96 1.2618 1.31 1.08 1.126760563 1.13996212363097 1.07869489251965 1.8007 0.9985 3065778 Maybridge4_004611 Fc1ccc(SCC(=O)C2(CC3CC4CC(C3)C2)C4)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C15 compound treatment 0.7377 0.862 0.66 0.3219 0.372 0.34 0.016260163 0.0294617236309696 0.0295704387817815 0.596 0.8017 3178904 Maybridge4_004612 FC(F)(F)c1ccc(nc1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C16 compound treatment 1.2265 1.35 0.93 1.1348 1.19 1.03 0.434285714 0.44748727463097 0.449138523796064 1.3916 0.9535 3065781 Maybridge4_004613 Cc1cccc(NC(=S)N2CCCCC2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C17 compound treatment -1.1509 -1.03 -0.78 -1.5979 -1.55 -1.43 -1.846153846 -1.83295228536903 -1.83971596581865 -2.3417 -0.9519 3178905 Maybridge4_004614 Fc1cccc(c1)C(=O)CSC2=NNC(S2)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C18 compound treatment -0.4948 -0.37 -0.28 0.2515 0.302 0.28 0.401315789 0.41451734963097 0.416046938216611 0.2385 0.4145 3065782 Maybridge4_004615 Cn1c(SCC=C)ncc1c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C19 compound treatment -3.0503 -2.93 -2.23 -4.6213 -4.57 -4.23 -2.507462687 -2.49426112636903 -2.50346506765617 -5.178 -0.9588 3178906 Maybridge4_004616 Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C20 compound treatment -1.2362 -1.11 -0.85 -1.241 -1.19 -1.1 -1.53220339 -1.51900182936903 -1.52460701781733 -2.0065 -0.9722 3065783 Maybridge4_004617 Sc1nnc(SCC2CC2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C21 compound treatment 2.35 2.47 1.15 1.6596 1.71 1.21 2.197368421 2.21056998163097 1.41805654039903 2.1815 0.9959 1187470 Maybridge4_004618 NC(=S)c1ccc(nc1)n2cncn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C22 mock treatment 0.3043 0.429 0.33 0.1985 0.249 0.23 0.297752809 0.31095436963097 0.312101805932168 0.5022 0.9894 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C23 mock treatment 0.3759 0.501 0.38 0.0769 0.127 0.12 0.15 0.16320156063097 0.163803782092924 0.3831 0.8869 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 C24 mock treatment -0.0135 0.111 0.08 0.1121 0.162 0.15 -0.166666667 -0.15346510636903 -0.15403139985519 0.0469 0.2026 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D01 mock treatment 0.0035 0.128 0.1 -0.1114 -0.0611 -0.06 -0.097402597 -0.0842010363690304 -0.0845117421675788 -0.025 -0.1772 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D02 mock treatment 0.25 0.375 0.29 0.2016 0.252 0.23 -0.142857143 -0.12965558236903 -0.130134017587805 0.2246 0.574 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D03 mock treatment 0.2468 0.371 0.28 0.365 0.415 0.38 0.472 0.48520156063097 0.486991977291544 0.6668 0.9775 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D04 mock treatment 0.0316 0.156 0.12 0.0559 0.106 0.1 0.196319018 0.20952057863097 0.210293719455633 0.2471 0.9466 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D05 mock treatment 0.0967 0.221 0.17 0.2945 0.345 0.32 0.268656716 0.28185827663097 0.282898346975642 0.4452 0.9703 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D06 mock treatment -0.05 0.0746 0.06 -0.2318 -0.181 -0.17 0.06870229 0.0819038506309696 0.0822060797057158 -0.0167 -0.0852 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D07 mock treatment 0.1176 0.242 0.18 0.1154 0.166 0.15 0.081218274 0.0944198346309696 0.0947682482774389 0.25 0.9681 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D08 mock treatment 0.1014 0.226 0.17 0.2222 0.273 0.25 0.227941176 0.24114273663097 0.242032564711241 0.3851 0.9875 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D09 mock treatment 0.375 0.5 0.38 0.0313 0.0816 0.08 -0.032786885 -0.0195853243690304 -0.0196575951403929 0.2524 0.6485 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D10 mock treatment 0.3937 0.518 0.4 0.274 0.324 0.3 0.410714286 0.42391584663097 0.425480116114157 0.6474 0.99 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D11 mock treatment 0.0177 0.142 0.11 0.1293 0.18 0.17 -0.109090909 -0.0958893483690304 -0.0962431845905552 0.1031 0.4674 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D12 mock treatment -0.104 0.0206 0.02 0.1609 0.211 0.2 0.145348837 0.15855039763097 0.159135456081915 0.2139 0.8466 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D13 mock treatment 0.007 0.132 0.1 0.1345 0.185 0.17 0.152173913 0.16537547363097 0.165985716934504 0.2526 0.9765 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D14 mock treatment 0.0615 0.186 0.14 -0.2188 -0.168 -0.16 -0.114754098 -0.10155253736903 -0.101927271025272 -0.0669 -0.2856 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D15 mock treatment 0.531 0.656 0.5 0.2958 0.346 0.32 0.421052632 0.43425419263097 0.435856611098874 0.7255 0.9846 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D16 mock treatment 0.297 0.422 0.32 0.0221 0.0724 0.07 0.007874016 0.0210755766309696 0.0211533465035196 0.2367 0.7186 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D17 mock treatment 0.0123 0.137 0.1 -0.4085 -0.358 -0.33 -0.195979899 -0.18277833836903 -0.183452799064875 -0.2371 -0.6029 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D18 mock treatment -0.1606 -0.0359 -0.03 0.0 0.0503 0.05 0.092198582 0.10540014263097 0.105789074132237 0.0721 0.6072 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D19 mock treatment 0.2422 0.367 0.28 0.2984 0.349 0.32 0.164383562 0.17758512263097 0.178240420115618 0.451 0.9739 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D20 mock treatment 0.2094 0.334 0.25 0.505 0.555 0.51 0.207142857 0.22034441763097 0.221157498932436 0.5717 0.9296 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D21 mock treatment 0.0222 0.147 0.11 -0.0635 -0.0132 -0.01 -0.125 -0.11179843936903 -0.112210980887265 -0.0071 -0.0448 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D22 mock treatment 0.1163 0.241 0.18 0.5679 0.618 0.57 0.228395062 0.24159662263097 0.242488125572004 0.5767 0.8895 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D23 mock treatment 0.626 0.751 0.57 0.5252 0.575 0.53 0.107438017 0.12063957763097 0.121084743366699 0.7083 0.8947 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 D24 mock treatment 0.1078 0.232 0.18 0.0995 0.15 0.14 -0.041176471 -0.0279749103690304 -0.0280781391087271 0.1663 0.7328 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E01 compound treatment 2.6842 2.81 1.2 1.8703 1.92 1.26 1.632911392 1.64611295263097 1.27032955804733 2.1519 0.9997 3178907 Maybridge4_004619 FC(F)(F)c1cccn(CCC(=O)Sc2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E02 compound treatment 0.7251 0.85 0.65 0.4437 0.494 0.46 0.167664671 0.18086623163097 0.181533636562698 0.7433 0.9131 1539590 Maybridge4_004620 Oc1ccc2c(CSc3ccccn3)cc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E03 compound treatment 0.4662 0.591 0.45 1.0439 1.09 0.99 0.671388102 0.68458966263097 0.68711583079918 1.2299 0.9546 3178908 Maybridge4_004621 NC(=S)c1ccc(nc1)N2CCC(CC2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E04 compound treatment 0.1788 0.303 0.23 0.1594 0.21 0.19 -0.3359375 -0.32273593936903 -0.32392685021866 0.0588 0.1327 3178909 Maybridge4_004622 Cc1cccc(Cl)c1OC(=O)c2cc(nn2C)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E05 compound treatment 2.3445 2.47 1.15 1.5216 1.57 1.17 0.974842767 0.98804432763097 0.991690257836298 1.912 0.9974 3065784 Maybridge4_004623 OC(=O)CCn1cc(ccc1=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E06 compound treatment 0.107 0.232 0.18 -0.2198 -0.169 -0.16 0.436363636 0.44956519663097 0.451224113426324 0.272 0.5339 1605604 Maybridge4_004624 Cc1cc(C(=O)Sc2ccccc2)n(Cc3ccc(C)cc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E07 compound treatment -0.3801 -0.255 -0.19 -0.3895 -0.339 -0.31 0.204152249 0.21735380963097 0.218155855447757 -0.168 -0.3913 3065785 Maybridge4_004625 FC(F)(F)c1cccn(Cc2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E08 compound treatment -1.3609 -1.24 -0.94 -0.6192 -0.569 -0.53 -2.535211268 -2.52200970736903 -2.53131604222981 -2.3102 -0.8394 3178983 Maybridge4_004626 O=c1[nH]nc(SCc2ccccc2)n1c3ccc(OCc4ccccc4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E09 compound treatment 1.0435 1.17 0.87 1.4672 1.52 1.15 1.264775414 1.27797697463097 1.13867967453881 1.8252 0.9927 3065786 Maybridge4_004627 Cn1c(S)nnc1Cn2cc(ccc2=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E10 compound treatment 1.5679 1.69 1.02 0.6449 0.695 0.64 1.045454545 1.05865610563097 1.03989430221833 1.5592 0.9803 3178984 Maybridge4_004628 CC(=O)N/C(=C/c1ccc(Cl)c(Cl)c1)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E11 compound treatment 1.3233 1.45 0.96 0.6609 0.711 0.66 0.746575342 0.75977690263097 0.762580515263669 1.3731 0.988 3065787 Maybridge4_004629 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1c3ccc(OCC(F)(F)F)nc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E12 compound treatment -0.871 -0.746 -0.57 -0.08 -0.0297 -0.03 -0.462962963 -0.44976140236903 -0.451421043172819 -0.6053 -0.8323 3178985 Maybridge4_004630 Clc1ccc(cc1)c2nnc(SCC3CC3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E13 compound treatment 2.2656 2.39 1.14 0.6062 0.657 0.61 1.270967742 1.28416930263097 1.14121428933543 1.6696 0.9676 3178986 Maybridge4_004631 Cc1ccccc1NC(=O)c2cccc(Cn3cc(ccc3=O)C(F)(F)F)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E14 compound treatment -1.9149 -1.79 -1.37 -2.7729 -2.72 -2.52 -4.215789474 -4.20258791336903 -4.2180956611344 -4.6796 -0.9175 1516971 Maybridge4_004632 Cc1ccc(cc1)C(=O)CSc2nnc(o2)c3cc(nn3Cc4cccc(C)c4)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E15 compound treatment -2.1339 -2.01 -1.53 -1.7059 -1.66 -1.53 -1.205714286 -1.19251272536903 -1.19691315361306 -2.4613 -0.9938 3178987 Maybridge4_004633 NNC(=N)c1ccc(cn1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E16 compound treatment 0.6651 0.79 0.6 1.0054 1.06 0.98 0.947761194 0.96096275463097 0.964508752553659 1.4677 0.9798 3065788 Maybridge4_004634 CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E17 compound treatment -3.4373 -3.31 -2.53 -2.9081 -2.86 -2.65 -5.009950249 -4.99674868836903 -5.01518692687908 -5.8828 -0.9475 3065812 Maybridge4_004635 CC(C)c1ccc(NC(=O)CSC2=NNC(S2)c3ccccn3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E18 compound treatment 3.6851 3.81 1.29 2.4072 2.46 1.37 2.035714286 2.04891584663097 1.38081281602134 2.3341 0.9996 3065813 Maybridge4_004636 Clc1ccc(N/C(=N\C#N)/Oc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E19 compound treatment 1.8034 1.93 1.07 2.3205 2.37 1.35 1.271493213 1.28469477363097 1.14142879126095 2.0557 0.9948 1232015 Maybridge4_004637 Sc1nc2CCCCc2c(c3cccs3)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E20 compound treatment -0.2618 -0.137 -0.1 -0.322 -0.272 -0.25 -0.675531915 -0.66233035436903 -0.664774384639099 -0.5895 -0.8205 3065814 Maybridge4_004638 CC(Sc1ccc(C)cc1)C(=O)c2ccc(C)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E21 compound treatment 1.4068 1.53 0.98 1.28 1.33 1.09 1.490797546 1.50399910663097 1.22370640559289 1.899 0.9959 3065815 Maybridge4_004639 CCOC(=O)c1nc(C)nc(Sc2nnc([nH]2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E22 mock treatment 0.3716 0.496 0.38 0.4664 0.517 0.48 0.399328859 0.41253041963097 0.414052676351127 0.7339 0.9953 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E23 mock treatment 0.3655 0.49 0.37 -0.113 -0.0627 -0.06 0.134328358 0.14752991863097 0.148074310994231 0.2679 0.6591 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 E24 mock treatment 0.2308 0.355 0.27 0.2062 0.257 0.24 0.141509434 0.15471099463097 0.155281885503623 0.3834 0.9766 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F01 mock treatment -0.324 -0.199 -0.15 -0.5843 -0.534 -0.49 0.305194805 0.31839636563097 0.319571263248675 -0.1888 -0.3105 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F02 mock treatment 0.1423 0.267 0.2 0.1979 0.248 0.23 0.126923077 0.14012463763097 0.140641704157807 0.3315 0.9814 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F03 mock treatment -0.1614 -0.0368 -0.03 -0.0766 -0.0263 -0.02 -0.202531646 -0.18933008536903 -0.190028722320552 -0.14 -0.7229 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F04 mock treatment -0.1039 0.0207 0.02 0.46 0.51 0.47 0.342857143 0.35605870363097 0.357372577053583 0.4883 0.8239 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F05 mock treatment 0.5915 0.716 0.55 0.4239 0.474 0.44 0.333333333 0.34653489363097 0.347813623745153 0.7699 0.9837 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F06 mock treatment 0.6662 0.791 0.6 0.4729 0.523 0.48 0.638132296 0.65133385663097 0.653737309305343 1.0056 0.9926 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F07 mock treatment 0.5198 0.644 0.49 0.4897 0.54 0.5 0.184210526 0.19741208663097 0.198140546548624 0.687 0.9427 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F08 mock treatment 0.5929 0.718 0.55 0.4677 0.518 0.48 0.061111111 0.0743126716309696 0.074586888896897 0.6361 0.8693 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F09 mock treatment 0.2638 0.388 0.3 0.6023 0.653 0.6 0.438502674 0.45170423463097 0.453371044577508 0.7818 0.9633 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F10 mock treatment 0.3725 0.497 0.38 0.1629 0.213 0.2 0.481481481 0.49468304163097 0.496508445403967 0.6197 0.9456 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F11 mock treatment 0.2899 0.415 0.32 0.3576 0.408 0.38 0.284722222 0.29792378263097 0.299023135451085 0.5734 0.9948 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F12 mock treatment 0.2143 0.339 0.26 0.3562 0.407 0.38 -0.012738854 4.627066309696E-4 4.64414040277948E-4 0.3669 0.8034 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F13 mock treatment 0.1118 0.236 0.18 0.1867 0.237 0.22 0.373493976 0.38669553663097 0.388122461413433 0.4549 0.9459 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F14 mock treatment -0.071 0.0536 0.04 0.2055 0.256 0.24 0.146666667 0.15986822763097 0.160458148936818 0.253 0.8755 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F15 mock treatment 0.0162 0.141 0.11 0.0065 0.0568 0.05 0.131782946 0.14498450663097 0.145519506303806 0.1764 0.9365 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F16 mock treatment 0.3786 0.503 0.38 0.3846 0.435 0.4 0.505263158 0.51846471863097 0.520377877914608 0.7547 0.9905 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F17 mock treatment 0.3831 0.508 0.39 0.3007 0.351 0.33 0.362637363 0.37583892363097 0.377225786999023 0.6291 0.9972 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F18 mock treatment 0.4809 0.606 0.46 0.2304 0.281 0.26 0.12012987 0.13333143063097 0.133823429903333 0.4941 0.9036 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F19 mock treatment 0.2579 0.383 0.29 -0.0065 0.0439 0.04 0.459259259 0.47246081963097 0.474204222355883 0.4658 0.8342 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F20 mock treatment 0.3842 0.509 0.39 0.4215 0.472 0.44 0.463235294 0.47643685463097 0.478194929112704 0.7525 0.9964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F21 mock treatment -0.3396 -0.215 -0.16 0.2657 0.316 0.29 0.042553191 0.0557547516309696 0.0559604892961504 0.1066 0.3133 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F22 mock treatment 0.3631 0.488 0.37 0.0952 0.146 0.13 0.616766467 0.62996802763097 0.632292639387851 0.6578 0.8817 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F23 mock treatment 0.2683 0.393 0.3 0.4046 0.455 0.42 0.391566265 0.40476782563097 0.406261438012867 0.6509 0.9898 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 F24 mock treatment 0.3694 0.494 0.38 -0.3019 -0.252 -0.23 -0.075 -0.0617984393690304 -0.0620264785272309 0.0473 0.1058 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G01 compound treatment -0.8515 -0.727 -0.55 0.2874 0.338 0.31 0.080536913 0.0937384736309696 0.0940843730231882 -0.0854 -0.1326 3065816 Maybridge4_004640 Cc1nc(N)nc(CSc2ccccc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G02 compound treatment 0.0124 0.137 0.1 -1.7539 -1.7 -1.58 -0.032786885 -0.0195853243690304 -0.0196575951403929 -0.8617 -0.545 3065817 Maybridge4_004641 Oc1ccc2c(CSc3nnc([nH]3)c4cccs4)cc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G03 compound treatment 0.8707 0.995 0.76 0.8532 0.904 0.84 0.804008909 0.81721046963097 0.820226014836803 1.3951 0.9992 1387671 Maybridge4_004642 CN(CCOC(=O)Nc1cccc(Cl)c1)c2ccc(C#N)cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G04 compound treatment 1.8732 2.0 1.08 0.6253 0.676 0.63 -0.284246575 -0.27104501436903 -0.272045183265563 0.8269 0.6479 1420583 Maybridge4_004643 Clc1ccc(CSc2n[nH]c(=O)n2C3CC4CC3C=C4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G05 compound treatment 2.6895 2.81 1.2 2.1618 2.21 1.32 1.819277108 1.83247866863097 1.3249842965508 2.2206 0.9989 3178988 Maybridge4_004644 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G06 compound treatment -0.5521 -0.427 -0.33 -0.6816 -0.631 -0.58 -0.648351648 -0.63515008736903 -0.637493821170942 -0.8939 -0.967 3065818 Maybridge4_004645 Cc1cc(nn1Cc2ccc(C)cc2)C(=O)Sc3cccc(Cl)c3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G07 compound treatment 1.9415 2.07 1.09 0.9691 1.02 0.94 1.795774648 1.80897620863097 1.31845497352723 1.936 0.9906 3178989 Maybridge4_004646 FC(F)(F)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G08 compound treatment 2.3231 2.45 1.15 2.4263 2.48 1.37 3.321637427 3.33483898763097 1.60692247774627 2.3846 0.991 1219573 Maybridge4_004647 CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2c3ccc4OCCOc4c3)cc(c1)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G09 compound treatment 0.1096 0.234 0.18 -0.0118 0.0385 0.04 -0.141732283 -0.12853072236903 -0.12900500680131 0.0493 0.2207 3065819 Maybridge4_004648 CCOC(=O)c1cnc(nc1Sc2nnc([nH]2)c3cccs3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G10 compound treatment -1.8033 -1.68 -1.28 -5.4958 -5.45 -5.04 -7.090909091 -7.07770753036903 -7.10382460522874 -7.7522 -0.8804 1396971 Maybridge4_004649 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G11 compound treatment 1.2077 1.33 0.92 0.8481 0.898 0.83 1.348484848 1.36168640863097 1.17190829058154 1.6909 0.9894 3065820 Maybridge4_004650 CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G12 compound treatment 0.435 0.56 0.43 0.9647 1.02 0.94 1.195488722 1.20869028263097 1.10942944931453 1.4298 0.9434 1227698 Maybridge4_004651 Cc1cccc(Cn2nc(cc2C(=O)Nc3cccnc3)C(C)(C)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G13 compound treatment -0.0508 0.0738 0.06 -0.1547 -0.104 -0.1 0.111111111 0.12431267163097 0.124771391256931 0.0487 0.2909 3065822 Maybridge4_004652 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)Sc3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G14 compound treatment -0.3391 -0.214 -0.16 -1.0 -0.95 -0.88 -0.252941176 -0.23973961536903 -0.240624265865616 -0.7411 -0.8001 3178991 Maybridge4_004653 CCOC(=O)C1CCN(CC1)c2nc(c(cc2C#N)C(=O)OCC)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G15 compound treatment 1.0773 1.2 0.88 0.5577 0.608 0.56 0.176870748 0.19007230863097 0.190773684421361 0.9458 0.8876 1653461 Maybridge4_004654 CC(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G16 compound treatment 2.9957 3.12 1.23 1.4528 1.5 1.14 2.361111111 2.37431267163097 1.45249642592085 2.2107 0.9949 3178992 Maybridge4_004655 CC(C)N(CCC#N)C(=S)Nc1c(C)cccc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G17 compound treatment -2.1013 -1.98 -1.51 -1.8724 -1.82 -1.69 -1.737991266 -1.72478970536903 -1.7311542607931 -2.8445 -0.9983 3065823 Maybridge4_004656 COC(=N)NC(=S)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G18 compound treatment -2.801 -2.68 -2.04 -2.9566 -2.91 -2.69 -2.790697674 -2.77749611336903 -2.78774520512708 -4.3424 -0.9914 1122990 Maybridge4_004657 CC(C)NC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G19 compound treatment 0.1238 0.248 0.19 -0.0462 0.00416 0.0 0.091428571 0.10463013163097 0.105016221755302 0.1723 0.795 3178993 Maybridge4_004658 N1N=C(NC1c2cccnc2)c3cnccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G20 compound treatment 2.4783 2.6 1.17 1.6421 1.69 1.2 1.532286213 1.54548777363097 1.23780782734081 2.0846 0.9997 1235857 Maybridge4_004659 Cc1c(C#N)c(=N)n(nc1C(=O)Nc2ccccc2)c3ccc(cc3)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G21 compound treatment 0.5736 0.698 0.53 0.366 0.416 0.39 0.126262626 0.13946418663097 0.139978816062443 0.611 0.9087 3178994 Maybridge4_004660 CCOC(=O)c1sc2nc(c(cc2c1NC(=O)C)C(=O)OCC)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G22 mock treatment -1.896 -1.77 -1.35 -0.8505 -0.8 -0.74 -0.202898551 -0.18969699036903 -0.19039698121732 -1.3181 -0.8487 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G23 mock treatment -0.1183 0.0063 0.0 -0.3167 -0.266 -0.25 0.036231884 0.0494334446309696 0.0496158563749504 -0.111 -0.441 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 G24 mock treatment 0.0855 0.21 0.16 -0.1788 -0.128 -0.12 0.015503876 0.0287054366309696 0.0288113610470542 0.0405 0.2009 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H01 mock treatment 0.6164 0.741 0.57 0.2522 0.302 0.28 0.312757202 0.32595876263097 0.327161565850555 0.6771 0.9525 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H02 mock treatment 0.8325 0.957 0.73 0.229 0.279 0.26 0.165413534 0.17861509463097 0.179274192760913 0.6745 0.8481 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H03 mock treatment 0.2973 0.422 0.32 0.3411 0.391 0.36 0.171875 0.18507656063097 0.185759501875439 0.5024 0.9677 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H04 mock treatment 0.5813 0.706 0.54 0.3812 0.432 0.4 0.183098592 0.19630015263097 0.19702450945968 0.6555 0.9377 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H05 mock treatment 0.0711 0.196 0.15 0.3483 0.399 0.37 0.194244604 0.20744616463097 0.208211650770059 0.4196 0.9337 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H06 mock treatment 0.1174 0.242 0.18 -0.1215 -0.0712 -0.07 0.087837838 0.10103939863097 0.101412238781047 0.1271 0.5757 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H07 mock treatment 0.67 0.795 0.61 0.434 0.484 0.45 0.435810811 0.44901237163097 0.45066924847598 0.8692 0.9893 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H08 mock treatment 0.1105 0.235 0.18 0.3111 0.361 0.33 0.239495798 0.25269735863097 0.253629823811807 0.4432 0.9707 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H09 mock treatment 0.6794 0.804 0.61 0.2752 0.325 0.3 0.02189781 0.0350993706309696 0.0352288889653123 0.5486 0.8014 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H10 mock treatment 0.0209 0.146 0.11 0.1908 0.241 0.22 0.310344828 0.32354638863097 0.324740290076629 0.3806 0.9294 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H11 mock treatment 0.1654 0.29 0.22 0.3881 0.438 0.41 0.109589041 0.12279060163097 0.123243704746789 0.4333 0.9056 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H12 mock treatment 0.1557 0.28 0.21 0.2719 0.322 0.3 0.298245614 0.31144717463097 0.312596429405878 0.4763 0.9877 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H13 mock treatment 0.875 1.0 0.76 0.562 0.612 0.57 0.272151899 0.28535345963097 0.286406427365887 0.9331 0.94 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H14 mock treatment -0.5161 -0.391 -0.3 0.0883 0.139 0.13 -0.015503876 -0.0023023153690304 -0.00231081102141299 -0.0997 -0.3066 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H15 mock treatment -0.4612 -0.337 -0.26 0.4056 0.456 0.42 0.035087719 0.0482892796309696 0.048467469352095 0.1235 0.2486 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H16 mock treatment -0.2535 -0.129 -0.1 0.0563 0.107 0.1 0.148148148 0.16134970863097 0.161945096671635 0.0937 0.4387 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H17 mock treatment 0.3491 0.474 0.36 0.3994 0.45 0.42 0.158415842 0.17161740263097 0.172250678947137 0.5486 0.9496 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H18 mock treatment -0.1147 0.00997 0.01 0.0718 0.122 0.11 0.106382979 0.11958453963097 0.12002581222668 0.139 0.8419 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H19 mock treatment 0.0598 0.184 0.14 -0.0417 0.00865 0.01 -0.032679739 -0.0194781783690304 -0.0195500537665955 0.0746 0.5241 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H20 mock treatment -0.0278 0.0969 0.07 0.4539 0.504 0.47 0.356321839 0.36952339963097 0.370886958417366 0.5264 0.876 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H21 mock treatment 0.422 0.547 0.42 0.4035 0.454 0.42 0.302013423 0.31521498363097 0.316378141798931 0.6661 0.9922 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H22 mock treatment 0.6051 0.73 0.56 0.0185 0.0688 0.06 -0.825806452 -0.81260489136903 -0.815603441773691 -0.1126 -0.1137 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H23 mock treatment 0.8571 0.982 0.75 0.087 0.137 0.13 -0.126760563 -0.11355900236903 -0.113978040447835 0.4401 0.5728 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 H24 mock treatment 0.2077 0.332 0.25 0.3478 0.398 0.37 0.093220339 0.10642189963097 0.106814601463795 0.4209 0.915 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I01 compound treatment 0.8433 0.968 0.74 0.6393 0.69 0.64 0.262820513 0.27602207363097 0.277040608111099 0.9551 0.941 3178995 Maybridge4_004661 FC(F)(F)COc1ccc(cn1)C(=O)NC(=O)NN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I02 compound treatment 0.7959 0.921 0.7 0.9312 0.982 0.91 0.503184713 0.51638627363097 0.518291763354454 1.2295 0.9757 3065824 Maybridge4_004662 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I03 compound treatment -0.3414 -0.217 -0.17 -0.4457 -0.395 -0.37 -0.085972851 -0.0727712903690304 -0.073039819865347 -0.3491 -0.8548 3178996 Maybridge4_004663 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I04 compound treatment -0.2388 -0.114 -0.09 -0.7692 -0.719 -0.67 -0.230769231 -0.21756767036903 -0.218370505342035 -0.5607 -0.7942 3065825 Maybridge4_004664 Cc1c(C#N)c(Sc2ccccc2Cl)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I05 compound treatment 2.199 2.32 1.13 1.7091 1.76 1.22 1.803797468 1.81699902863097 1.32069492481571 2.1203 0.998 3178997 Maybridge4_004665 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc3ccc(Cl)cc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I06 compound treatment 1.2918 1.42 0.95 1.1582 1.21 1.04 0.358823529 0.37202508963097 0.373397879771547 1.3639 0.9364 1622413 Maybridge4_004666 COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I07 compound treatment 0.3978 0.522 0.4 1.4634 1.51 1.15 1.157024793 1.17022635363097 1.09245004960412 1.5239 0.9324 3178998 Maybridge4_004667 FC(F)(F)c1ccc(=O)n(CC(=O)c2ccc(C#N)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I08 compound treatment -0.1207 0.00396 0.0 0.0055 0.0558 0.05 0.338235294 0.35143685463097 0.352733673212619 0.2352 0.6598 3065827 Maybridge4_004668 CSc1n[nH]c(=O)n1c2ccc3OCCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I09 compound treatment 2.257 2.38 1.14 1.269 1.32 1.08 0.967567568 0.98076912863097 0.984388213008594 1.8523 0.9982 3065847 Maybridge4_004669 CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc3ccc(cc3)C(F)(F)F)nc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I10 compound treatment -0.0339 0.0908 0.07 0.1896 0.24 0.22 0.123732252 0.13693381263097 0.137439104862948 0.2476 0.9162 3065848 Maybridge4_004670 CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I11 compound treatment -1.1441 -1.02 -0.78 -1.3684 -1.32 -1.22 -1.181102362 -1.16790080136903 -1.1722104104518 -1.8306 -0.9829 3065849 Maybridge4_004671 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I12 compound treatment 2.8391 2.96 1.21 0.85 0.9 0.83 1.559322034 1.57252359463097 1.24677336383478 1.9026 0.9857 1418931 Maybridge4_004672 Cc1cc(C)c(Cn2nc(cc2C(=O)NN3CCOCC3)C(C)(C)C)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I13 compound treatment 0.7222 0.847 0.65 0.9457 0.996 0.92 0.37037037 0.38357193063097 0.384987329159856 1.1278 0.9477 3065850 Maybridge4_004673 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)NC(=N)c3ccc(Cl)cc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I14 compound treatment 1.016 1.14 0.86 3.2211 3.27 1.49 2.255555556 2.26875711663097 1.43064937290822 2.1833 0.976 1208016 Maybridge4_004674 COC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I15 compound treatment 0.3234 0.448 0.34 0.3311 0.381 0.35 0.123404255 0.13660581563097 0.137109897538536 0.4804 0.9415 1224162 Maybridge4_004675 CC(C)(C)C(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I16 compound treatment -1.0661 -0.941 -0.72 0.8465 0.897 0.83 -0.606177606 -0.59297604536903 -0.595164154965318 -0.279 -0.2234 3065852 Maybridge4_004676 CCN(C(=S)Nc1ccc(C)cc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I17 compound treatment -1.5344 -1.41 -1.08 -1.2925 -1.24 -1.15 -1.183246073 -1.17004451236903 -1.17436203184658 -1.9632 -0.9993 3178999 Maybridge4_004677 Clc1ccc(cc1)c2nnc(Sc3nc(ns3)c4cccs4)[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I18 compound treatment -1.0749 -0.95 -0.73 -1.1908 -1.14 -1.06 -0.772486772 -0.75928521136903 -0.762087009637765 -1.4684 -0.9851 3065853 Maybridge4_004678 CCCNC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I19 compound treatment 0.2286 0.353 0.27 -0.7448 -0.695 -0.64 1.225225225 1.23842678563097 1.12218722627221 0.4322 0.3271 3179000 Maybridge4_004679 FC(F)(F)c1ccncc1C(=O)NC(=N)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I20 compound treatment 1.5654 1.69 1.02 0.9103 0.961 0.89 1.772321429 1.78552298963097 1.31183987036361 1.8578 0.9867 3179001 Maybridge4_004680 CC(Sc1ccc(C)cc1)C(=O)Nc2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I21 compound treatment 2.3463 2.47 1.15 1.9109 1.96 1.27 1.875305623 1.88850718363097 1.34016115903946 2.1727 0.9981 3065854 Maybridge4_004681 Sc1nnc(s1)c2cnccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I22 mock treatment 0.0994 0.224 0.17 0.3848 0.435 0.4 0.182278481 0.19548004163097 0.19620137221138 0.4446 0.9269 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I23 mock treatment 0.2017 0.326 0.25 0.0469 0.0972 0.09 0.376712329 0.38991388963097 0.391352690287911 0.4217 0.8924 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 I24 mock treatment -0.2955 -0.171 -0.13 -0.1935 -0.143 -0.13 -0.203252033 -0.19005047236903 -0.190751767582585 -0.262 -0.9833 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J01 mock treatment 0.4636 0.588 0.45 0.1924 0.243 0.22 0.306818182 0.32001974263097 0.321200630586429 0.5744 0.9638 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J02 mock treatment -0.3687 -0.244 -0.19 0.3533 0.404 0.37 0.210526316 0.22372787663097 0.224553443055847 0.2379 0.5018 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J03 mock treatment -0.0043 0.12 0.09 0.214 0.264 0.24 -0.032478632 -0.0192770713690304 -0.0193482046722731 0.1831 0.6987 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J04 mock treatment 0.4056 0.53 0.4 0.2527 0.303 0.28 0.393854749 0.40705630963097 0.408558366626845 0.6315 0.987 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J05 mock treatment 0.2576 0.382 0.29 0.3522 0.403 0.37 0.25 0.26320156063097 0.264172786812992 0.5361 0.9891 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J06 mock treatment 0.1484 0.273 0.21 0.0 0.0503 0.05 0.358208955 0.37141051563097 0.372781037964479 0.3624 0.8436 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J07 mock treatment 0.2757 0.4 0.31 0.0447 0.095 0.09 0.314285714 0.32748727463097 0.328695718131982 0.4169 0.9118 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J08 mock treatment 0.1515 0.276 0.21 0.4267 0.477 0.44 0.445714286 0.45891584663097 0.460609267766181 0.6426 0.9562 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J09 mock treatment 0.3913 0.516 0.39 0.3089 0.359 0.33 0.452261307 0.46546286763097 0.467180447582695 0.6891 0.9906 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J10 mock treatment -0.0105 0.114 0.09 -0.0622 -0.0119 -0.01 0.028169014 0.0413705746309696 0.0415232340040774 0.0679 0.6994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J11 mock treatment -0.0672 0.0574 0.04 0.4094 0.46 0.43 -0.062937063 -0.0497355023690304 -0.049919028720322 0.2423 0.5623 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J12 mock treatment 0.404 0.529 0.4 -0.1818 -0.132 -0.12 0.045045045 0.0582466056309696 0.0584615383550276 0.1964 0.4616 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J13 mock treatment 0.1838 0.308 0.24 0.1297 0.18 0.17 0.350348028 0.36354958863097 0.364891103772808 0.4428 0.952 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J14 mock treatment 0.3606 0.485 0.37 0.4617 0.512 0.47 0.280542986 0.29374454663097 0.294828477872982 0.6577 0.9818 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J15 mock treatment 0.0991 0.224 0.17 0.145 0.195 0.18 1.537261698 1.55046325863097 1.23947079514424 0.9186 0.7266 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J16 mock treatment 0.3679 0.493 0.38 0.2569 0.307 0.28 0.096153846 0.10935540663097 0.109758933243088 0.4446 0.9187 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J17 mock treatment 0.5628 0.687 0.52 0.4536 0.504 0.47 0.352941176 0.36614273663097 0.367493820611326 0.7844 0.9899 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J18 mock treatment 0.2871 0.412 0.31 0.0773 0.128 0.12 0.099337748 0.11253930863097 0.11295458399175 0.3149 0.8889 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J19 mock treatment -0.2186 -0.0939 -0.07 0.1446 0.195 0.18 0.489051095 0.50225265563097 0.504105991636918 0.3539 0.655 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J20 mock treatment 0.0896 0.214 0.16 0.7246 0.775 0.72 0.517985612 0.53118717263097 0.533147278370377 0.8164 0.8984 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J21 mock treatment 0.2195 0.344 0.26 0.2627 0.313 0.29 0.339066339 0.35226789963097 0.353567784807894 0.5231 0.9921 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J22 mock treatment -0.125 -3.55E-4 0.0 0.0375 0.0878 0.08 -0.074418605 -0.0612170443690304 -0.0614429381522386 0.0113 0.111 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J23 mock treatment 0.4038 0.528 0.4 0.2447 0.295 0.27 0.343023256 0.35622481663097 0.357539303018394 0.597 0.988 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 J24 mock treatment -0.1456 -0.021 -0.02 0.2424 0.293 0.27 0.23015873 0.24336029063097 0.244258301590171 0.2883 0.7893 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K01 compound treatment -0.0455 0.0792 0.06 0.1625 0.213 0.2 0.032894737 0.0460962976309696 0.0462663951450048 0.1754 0.8302 3065855 Maybridge4_004682 Oc1c/c(=N\c2ccc(Cl)cc2)/nc(COc3ccccc3)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K02 compound treatment -0.417 -0.292 -0.22 -1.2389 -1.19 -1.1 -0.114942529 -0.10174096836903 -0.102116397344556 -0.8232 -0.73 3179002 Maybridge4_004683 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(c2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K03 compound treatment 0.0956 0.22 0.17 1.0139 1.06 0.98 -0.17768595 -0.16448438936903 -0.165091344529578 0.5669 0.563 3179003 Maybridge4_004684 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(F)cc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K04 compound treatment -0.3084 -0.184 -0.14 -0.0048 0.0455 0.04 0.023121387 0.0363229476309696 0.0364569810221959 -0.0356 -0.2358 3065857 Maybridge4_004685 Cc1c(C#N)c(Sc2cccc(c2)C(F)(F)F)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K05 compound treatment -0.3687 -0.244 -0.19 -0.256 -0.206 -0.19 -0.716666667 -0.70346510636903 -0.706060925815568 -0.6251 -0.8284 3179004 Maybridge4_004686 CSc1nc(CSc2ccc(Cl)cc2)nc(C3CC3)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K06 compound treatment -1.1208 -0.996 -0.76 -0.8672 -0.817 -0.76 -0.795847751 -0.78264619036903 -0.785534191752929 -1.3291 -0.9999 3065858 Maybridge4_004687 Cc1cc(nn1Cc2c(Cl)cccc2Cl)C(=O)SCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K07 compound treatment 0.9355 1.06 0.81 0.7647 0.815 0.75 0.698863636 0.71206519663097 0.714692750816504 1.3154 0.9987 3179005 Maybridge4_004688 CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K08 compound treatment 0.1414 0.266 0.2 0.6369 0.687 0.64 -0.431085044 -0.41788348336903 -0.419425493147049 0.2424 0.3074 3065859 Maybridge4_004689 CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K09 compound treatment 0.4106 0.535 0.41 1.4128 1.46 1.13 0.608058608 0.62126016863097 0.623552647977124 1.2495 0.9218 3179006 Maybridge4_004690 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K10 compound treatment 0.4726 0.597 0.46 -0.3144 -0.264 -0.24 0.212962963 0.22616452363097 0.226999081398289 0.253 0.4479 1235731 Maybridge4_004691 S=C(NC1CCCC1)N2CCCN(CC2)c3ccc(C#N)cn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K11 compound treatment 0.1748 0.299 0.23 -0.1077 -0.0574 -0.05 0.1796875 0.19288906063097 0.193600830369194 0.213 0.7004 3179007 Maybridge4_004692 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2cccc(c2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K12 compound treatment -0.2143 -0.0896 -0.07 0.3297 0.38 0.35 -0.070866142 -0.0576645813690304 -0.0578773663960899 0.1302 0.3587 1285775 Maybridge4_004693 Cc1onc(c1c2csc(CCn3c(=O)oc4ccccc34)n2)c5c(Cl)cccc5Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K13 compound treatment 0.0435 0.168 0.13 -0.1649 -0.115 -0.11 0.01875 0.0319515606309696 0.0320694633978335 0.0313 0.1846 3065861 Maybridge4_004694 NNC(=O)c1cccc(n1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K14 compound treatment 0.4716 0.596 0.46 0.307 0.357 0.33 0.885350318 0.89855187863097 0.901867577475383 0.9744 0.9167 3179092 Maybridge4_004695 CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K15 compound treatment -3.3981 -3.27 -2.5 -2.5947 -2.54 -2.36 -2.665615142 -2.65241358136903 -2.66220111268002 -4.3395 -0.9988 3065862 Maybridge4_004696 FC(F)(F)c1ccc(nc1)c2nnc(S)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K16 compound treatment 0.9853 1.11 0.85 0.292 0.342 0.32 0.912587413 0.92578897363097 0.929205178641543 1.2085 0.932 3065863 Maybridge4_004697 CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K17 compound treatment 0.0232 0.148 0.11 -0.2179 -0.168 -0.16 -0.509920635 -0.49671907436903 -0.498551991198933 -0.3123 -0.5846 3179093 Maybridge4_004698 CC(C)C(=N)NC(=S)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K18 compound treatment -0.1724 -0.0478 -0.04 0.385 0.435 0.4 0.105072464 0.11827402463097 0.118710461364473 0.2802 0.6644 1330597 Maybridge4_004699 CS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K19 compound treatment 0.7989 0.924 0.7 0.6923 0.743 0.69 0.086206897 0.0994084576309696 0.0997752795317753 0.8615 0.8705 3179094 Maybridge4_004700 N=C(NC(=O)N1CCOCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K20 compound treatment 0.1309 0.256 0.19 -0.2752 -0.225 -0.21 0.24120603 0.25440759063097 0.255346366648611 0.1398 0.3651 3065864 Maybridge4_004701 CN(C)/C=N/c1ncc(Br)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K21 compound treatment 1.0038 1.13 0.86 0.9581 1.01 0.93 1.007117438 1.02031899863097 1.02059777912893 1.6246 0.9975 3179095 Maybridge4_004702 CC(C)(C)C(=O)CSc1nnc(s1)c2cnccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K22 mock treatment -0.0231 0.101 0.08 -0.1349 -0.0846 -0.08 0.03652968 0.0497312406309696 0.0499147512562466 0.0283 0.2342 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K23 mock treatment 0.2995 0.424 0.32 0.4305 0.481 0.45 0.240875912 0.25407747263097 0.255015030497609 0.5911 0.9745 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 K24 mock treatment 0.815 0.94 0.72 0.6172 0.668 0.62 0.436681223 0.44988278363097 0.451542872337344 1.0315 0.9835 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L01 mock treatment 0.375 0.5 0.38 0.3197 0.37 0.34 0.331168831 0.34437039163097 0.345641134630607 0.6175 0.9988 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L02 mock treatment 0.1701 0.295 0.22 0.1712 0.222 0.21 -0.007352941 0.0058486196309696 0.00587020131346674 0.2517 0.8266 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L03 mock treatment -0.0546 0.07 0.05 0.0142 0.0645 0.06 0.024793388 0.0379949486309696 0.0381351517848055 0.0873 0.9842 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L04 mock treatment 0.0816 0.206 0.16 0.0658 0.116 0.11 0.192857143 0.20605870363097 0.20681906997348 0.2724 0.9683 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L05 mock treatment -0.0199 0.105 0.08 -0.2609 -0.211 -0.19 -0.19005848 -0.17685691936903 -0.17750952974927 -0.1689 -0.613 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L06 mock treatment -0.1129 0.0117 0.01 0.0065 0.0569 0.05 0.0 0.0132015606309696 0.0132502750128206 0.0432 0.7855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L07 mock treatment 0.0534 0.178 0.14 0.1292 0.18 0.17 -0.056338028 -0.0431364673690304 -0.043295642969693 0.1494 0.6822 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L08 mock treatment 0.2464 0.371 0.28 0.2534 0.304 0.28 0.449275362 0.46247692263097 0.464183484304706 0.5939 0.9701 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L09 mock treatment -0.029 0.0957 0.07 -0.1084 -0.0581 -0.05 0.339181287 0.35238284763097 0.35368315697144 0.2153 0.5897 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L10 mock treatment 0.4047 0.529 0.4 0.3512 0.402 0.37 0.11 0.12320156063097 0.123656180204896 0.5193 0.9227 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L11 mock treatment -0.025 0.0996 0.08 -0.2752 -0.225 -0.21 0.4 0.41320156063097 0.414726293893095 0.1631 0.3468 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L12 mock treatment -0.157 -0.0324 -0.02 0.099 0.149 0.14 0.148148148 0.16134970863097 0.161945096671635 0.1591 0.742 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L13 mock treatment 0.4949 0.62 0.47 0.2208 0.271 0.25 0.097902098 0.11110365863097 0.111513636375487 0.4823 0.882 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L14 mock treatment 0.1939 0.319 0.24 0.1987 0.249 0.23 -0.161971831 -0.14877027036903 -0.149319239688751 0.1873 0.5105 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L15 mock treatment 0.3254 0.45 0.34 0.0833 0.134 0.12 -0.131782946 -0.11858138536903 -0.119018956278165 0.201 0.5235 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L16 mock treatment -0.3091 -0.184 -0.14 0.2681 0.318 0.29 0.097014925 0.11021648563097 0.110623189665242 0.1528 0.4431 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L17 mock treatment -0.0712 0.0534 0.04 -0.0786 -0.0283 -0.03 -0.017857143 -0.0046555823690304 -0.0046727616877188 0.0057 0.1171 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L18 mock treatment 0.024 0.149 0.11 0.1135 0.164 0.15 0.092198582 0.10540014263097 0.105789074132237 0.2141 0.9871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L19 mock treatment 0.1729 0.298 0.23 -4.0674 -4.02 -3.72 0.111764706 0.12496626663097 0.125427398053331 -1.944 -0.5214 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L20 mock treatment 0.229 0.354 0.27 0.2628 0.313 0.29 0.169811321 0.18301288163097 0.183688207802521 0.4293 0.9831 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L21 mock treatment 0.5744 0.699 0.53 0.3557 0.406 0.38 0.338461538 0.35166309863097 0.352960752063657 0.7288 0.9823 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L22 mock treatment 0.2826 0.407 0.31 0.7737 0.824 0.76 0.517006803 0.53020836363097 0.532164857518966 0.9272 0.9453 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L23 mock treatment 0.194 0.319 0.24 0.0943 0.145 0.13 0.15 0.16320156063097 0.163803782092924 0.3123 0.9688 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 L24 mock treatment 0.4157 0.54 0.41 0.4857 0.536 0.5 0.37007874 0.38328030063097 0.384694623031391 0.7467 0.994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M01 compound treatment 2.0675 2.19 1.11 1.519 1.57 1.17 1.25 1.26320156063097 1.1325803738467 1.9688 0.9998 3065865 Maybridge4_004703 FC(F)(F)c1cccn(CCc2nc(cs2)c3ccccc3)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M02 compound treatment -0.4253 -0.301 -0.23 0.1692 0.219 0.2 0.084848485 0.0980500456309696 0.0984118549273773 0.0417 0.1295 3179096 Maybridge4_004704 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M03 compound treatment -0.3141 -0.189 -0.14 0.9241 0.974 0.9 0.602649007 0.61585056763097 0.618123085294097 0.7943 0.72 3179097 Maybridge4_004705 CN(CCOC(=O)c1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M04 compound treatment -0.4851 -0.361 -0.28 0.1337 0.184 0.17 -0.042553191 -0.0293516303690304 -0.0294599392705092 -0.0775 -0.2385 3065866 Maybridge4_004706 Cc1c(C#N)c(Sc2n[nH]c(=O)n2C3CCCCC3)nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M05 compound treatment 2.5591 2.68 1.18 1.7319 1.78 1.23 1.855345912 1.86854747263097 1.33481606661553 2.1605 0.9987 3065894 Maybridge4_004707 CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c3cccc(c3)C(F)(F)F)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M06 compound treatment 10.5783 10.7 1.54 7.1548 7.21 1.75 11.69565217 11.708853730631 2.02622746190201 3.0693 0.9937 3065895 Maybridge4_004708 OC(C(O)c1nc2cc(C#N)ccc2[nH]1)c3nc4cc(C#N)ccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M07 compound treatment 0.8118 0.936 0.71 1.3575 1.41 1.11 0.97761194 0.99081350063097 0.994469649215375 1.6298 0.9846 3065896 Maybridge4_004709 CCOC(=O)c1cc(C#N)c(Sc2nnc([nH]2)C(C)(C)C)nc1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M08 compound treatment 0.268 0.393 0.3 0.2727 0.323 0.3 0.624 0.63720156063097 0.639552864466049 0.715 0.9321 3065897 Maybridge4_004710 NC(=S)Cc1ccc(Cl)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M09 compound treatment 1.3499 1.47 0.96 1.8339 1.88 1.25 1.873655914 1.88685747463097 1.33972191232178 2.0523 0.991 3065898 Maybridge4_004711 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M10 compound treatment 0.8758 1.0 0.76 0.4118 0.462 0.43 0.666666667 0.67986822763097 0.682376973481175 1.0818 0.9748 1643927 Maybridge4_004712 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)n2CC3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M11 compound treatment -0.3426 -0.218 -0.17 -0.0394 0.0109 0.01 0.6 0.61320156063097 0.615464303333232 0.2652 0.4159 3065900 Maybridge4_004713 FC(F)(F)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M12 compound treatment -1.0435 -0.919 -0.7 -0.5938 -0.543 -0.5 -0.811965812 -0.79876425136903 -0.801711729158803 -1.1582 -0.9832 1263587 Maybridge4_004714 COc1ccccc1OCc2nc(cs2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M13 compound treatment -1.809 -1.68 -1.29 -1.3 -1.25 -1.16 -2.41218638 -2.39898481936903 -2.40783718658623 -2.8004 -0.9446 3179098 Maybridge4_004715 FC(F)(F)c1ccc(cc1)C(=N)NC(=O)CCn2c(=O)oc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M14 compound treatment -0.689 -0.564 -0.43 -0.4044 -0.354 -0.33 0.154589372 0.16779093263097 0.168410089092225 -0.3407 -0.601 1136340 Maybridge4_004716 CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M15 compound treatment -0.2228 -0.0981 -0.07 -0.61 -0.56 -0.52 0.093023256 0.10622481663097 0.106616791218222 -0.2809 -0.5256 3179099 Maybridge4_004717 FC(F)(F)c1ccc(nc1)c2nnc(SCC=C)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M16 compound treatment -0.1208 0.0038 0.0 0.195 0.245 0.23 0.152284264 0.16548582463097 0.166096475134902 0.2287 0.8127 1122167 Maybridge4_004718 O=C(N1CCN(CCOc2ccccc2)CC1)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M17 compound treatment 1.976 2.1 1.1 1.7824 1.83 1.24 1.525773196 1.53897475663097 1.23562198287815 2.0614 0.9985 3179100 Maybridge4_004719 FC(F)(F)COc1ccc(cn1)C(=O)NC(=N)c2ccc(cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M18 compound treatment 2.1867 2.31 1.13 1.5801 1.63 1.18 2.07266436 2.08586592063097 1.3896351955752 2.1385 0.9959 3065901 Maybridge4_004720 CNC(=O)Nc1nc2cccnc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M19 compound treatment 0.4452 0.57 0.43 0.5296 0.58 0.54 0.906976744 0.92017830463097 0.923573806008105 1.0943 0.9487 1030287 Maybridge4_004721 CSc1nc(O)cc(O)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M20 compound treatment -0.2852 -0.161 -0.12 -0.4575 -0.407 -0.38 -0.144444444 -0.13124288336903 -0.131727175803416 -0.3645 -0.8725 3179101 Maybridge4_004722 Cc1nc(N/C=N/O)c(Br)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M21 compound treatment 1.1 1.22 0.89 0.7124 0.763 0.71 0.30617284 0.31937440063097 0.320552907243989 1.1077 0.9372 3179102 Maybridge4_004723 Cc1nc(c(s1)C(=O)Sc2ccc(C)cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M22 mock treatment -0.2083 -0.0837 -0.06 0.0823 0.133 0.12 -0.077464789 -0.0642632283690304 -0.0645003627149806 -0.0032 -0.0211 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M23 mock treatment 0.2628 0.387 0.3 -0.0783 -0.0279 -0.03 0.25477707 0.26797863063097 0.268967484426773 0.311 0.7766 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 M24 mock treatment 0.4135 0.538 0.41 0.1754 0.226 0.21 0.104761905 0.11796346563097 0.118398756387104 0.4261 0.8957 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N01 mock treatment 0.5033 0.628 0.48 0.6466 0.697 0.65 0.807377049 0.82057860963097 0.823606583432381 1.1247 0.9773 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N02 mock treatment -0.1101 0.0146 0.01 0.089 0.139 0.13 0.098113208 0.11131476863097 0.111725525381351 0.1454 0.8502 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N03 mock treatment 0.0 0.125 0.1 -0.0424 0.00789 0.01 0.293706294 0.30690785463097 0.308040359100819 0.237 0.7349 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N04 mock treatment 0.0457 0.17 0.13 -0.0617 -0.0114 -0.01 -0.136 -0.12279843936903 -0.123251571406473 -0.0022 -0.0124 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N05 mock treatment 0.0205 0.145 0.11 0.289 0.339 0.31 0.173333333 0.18653489363097 0.187223216193043 0.3535 0.9249 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N06 mock treatment 0.5864 0.711 0.54 0.4019 0.452 0.42 0.090909091 0.10411065163097 0.104494824849582 0.6153 0.8876 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N07 mock treatment 0.6261 0.751 0.57 0.45 0.5 0.46 0.078212291 0.0914138516309696 0.0917511730582844 0.6512 0.8771 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N08 mock treatment 0.7541 0.879 0.67 0.5129 0.563 0.52 0.534722222 0.54792378263097 0.549945647251256 1.0058 0.9939 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N09 mock treatment 0.427 0.552 0.42 0.4521 0.502 0.47 0.321428571 0.33463013163097 0.33586493261146 0.7055 0.9914 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N10 mock treatment -0.0269 0.0977 0.07 0.3536 0.404 0.37 0.238317757 0.25151931763097 0.252447435784912 0.4047 0.885 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N11 mock treatment -0.0636 0.061 0.05 -0.1045 -0.0542 -0.05 0.158730159 0.17193171963097 0.172566155791703 0.0976 0.5256 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N12 mock treatment 0.4848 0.609 0.47 0.3841 0.434 0.4 0.18 0.19320156063097 0.193914483508944 0.6127 0.9503 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N13 mock treatment 0.7953 0.92 0.7 0.5139 0.564 0.52 0.502824859 0.51602641963097 0.517930581476209 1.006 0.9893 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N14 mock treatment 0.3991 0.524 0.4 -0.1135 -0.0632 -0.06 -0.078431373 -0.0652298123690304 -0.065470513455564 0.1592 0.389 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N15 mock treatment 0.4269 0.552 0.42 0.1274 0.178 0.16 0.317460317 0.33066187763097 0.331882035566895 0.5296 0.9446 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N16 mock treatment 0.0913 0.216 0.16 -0.1198 -0.0695 -0.06 -0.197368421 -0.18416686036903 -0.184846444776594 -0.0487 -0.1905 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N17 mock treatment 0.1262 0.251 0.19 0.1355 0.186 0.17 0.367647059 0.38084861963097 0.382253969013724 0.4305 0.9343 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N18 mock treatment 0.1588 0.283 0.22 -0.0493 9.88E-4 0.0 -0.047337278 -0.0341357173690304 -0.0342616797773514 0.1056 0.4823 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N19 mock treatment 0.511 0.636 0.49 0.2816 0.332 0.31 0.201298701 0.21450026163097 0.215291777720947 0.5818 0.9487 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N20 mock treatment 0.4309 0.556 0.42 -0.2064 -0.156 -0.14 0.353211009 0.36641256963097 0.367764649307833 0.3737 0.6448 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N21 mock treatment -0.0103 0.114 0.09 0.1865 0.237 0.22 0.209459459 0.22266101963097 0.223482649303161 0.306 0.9415 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N22 mock treatment 0.1327 0.257 0.2 0.2278 0.278 0.26 0.235897436 0.24909899663097 0.250018183686181 0.4064 0.9933 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N23 mock treatment -0.0219 0.103 0.08 -0.1143 -0.064 -0.06 -0.139534884 -0.12633332336903 -0.126799499295282 -0.0621 -0.3874 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 N24 mock treatment 0.7174 0.842 0.64 0.6585 0.709 0.66 0.479041916 0.49224347663097 0.494059878293968 1.0352 0.9925 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O01 compound treatment 0.1272 0.252 0.19 0.1711 0.221 0.21 -0.074829932 -0.0616283713690304 -0.0618557829682835 0.1936 0.6729 3065902 Maybridge4_004724 Cc1nn(c(N)c1C(=S)N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O02 compound treatment 1.3894 1.51 0.97 1.6515 1.7 1.2 2.336927224 2.35012878463097 1.44760006729189 2.0932 0.9875 1470895 Maybridge4_004725 CCOC(=O)c1cc(Sc2ccccc2NC(=O)c3ccccc3)cc(n1)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O03 compound treatment 2.3724 2.5 1.16 3.249 3.3 1.49 1.96097561 1.97417717063097 1.36236483851623 2.3155 0.9948 3065903 Maybridge4_004726 Cc1cc(no1)c2nnc(SCC(=O)c3ccccc3Cl)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O04 compound treatment 0.9644 1.09 0.83 0.875 0.925 0.86 0.91005291 0.92325447063097 0.926661323205842 1.5095 0.9989 1417512 Maybridge4_004727 Cc1c(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O05 compound treatment -1.357 -1.23 -0.94 -2.2854 -2.24 -2.07 -1.48 -1.46679843936903 -1.4722109948442 -2.5878 -0.9555 3065905 Maybridge4_004728 CC(C)(C)c1ccc(OCC(=N)NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O06 compound treatment -0.0943 0.0304 0.02 -0.0324 0.0179 0.02 -0.022540984 -0.0093394233690304 -0.00937388628208931 0.0176 0.5849 1176898 Maybridge4_004729 OC(C(O)c1nc2cc(Cl)ccc2[nH]1)c3nc4cc(Cl)ccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O07 compound treatment 1.917 2.04 1.09 1.0025 1.05 0.97 1.459349593 1.47255115363097 1.21273010270085 1.8897 0.996 3065906 Maybridge4_004730 Cc1nc(nc(Sc2nnc([nH]2)c3cccs3)c1C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O08 compound treatment -0.2538 -0.129 -0.1 -0.7532 -0.703 -0.65 0.167567568 0.18076912863097 0.181436175248045 -0.3279 -0.4802 3179103 Maybridge4_004731 CC(=O)N/C(=C\c1ccc2ccccc2c1)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O09 compound treatment -1.5652 -1.44 -1.1 -1.2585 -1.21 -1.12 -1.104712042 -1.09151048136903 -1.09553820656533 -1.9131 -1.0 3179104 Maybridge4_004732 NC(=O)C1=CN(Cc2ccccc2)CCC1C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O10 compound treatment 0.5205 0.645 0.49 0.8358 0.886 0.82 0.266409266 0.27961082663097 0.280642603779061 0.92 0.9226 3065908 Maybridge4_004733 CC(C)(C)c1cc(c2nnc(o2)c3cccs3)n(Cc4ccc(F)cc4)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O11 compound treatment -2.3368 -2.21 -1.69 -3.011 -2.96 -2.74 -3.585915493 -3.57271393236903 -3.58589741541402 -4.6278 -0.9603 3179105 Maybridge4_004734 FC(F)(F)COc1cc(cc(OCC(F)(F)F)n1)c2nnc(S)n2Cc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O12 compound treatment -4.8684 -4.74 -3.62 -4.9924 -4.94 -4.58 -2.221854305 -2.20865274436903 -2.21680277724568 -6.0119 -0.9632 3065960 Maybridge4_004735 Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O13 compound treatment -0.0595 0.0651 0.05 -0.4458 -0.395 -0.37 -0.354609929 -0.34140836836903 -0.342668181363021 -0.3806 -0.7551 1741446 Maybridge4_004736 CC(C)(C)NC(=O)N1CCN(CC1)c2ccc(C#N)cn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O14 compound treatment 0.9779 1.1 0.84 0.6073 0.658 0.61 1.043103448 1.05630500863097 1.03873011206398 1.4371 0.9783 1571449 Maybridge4_004737 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O15 compound treatment -0.905 -0.78 -0.6 -1.2867 -1.24 -1.14 -1.281481481 -1.26827992036903 -1.27295993313887 -1.7397 -0.9598 3065932 Maybridge4_004738 N/C(=N\O)/c1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O16 compound treatment 0.0462 0.171 0.13 0.1602 0.21 0.19 1.649805447 1.66300700763097 1.27556993105301 0.9242 0.7126 1468379 Maybridge4_004739 CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O17 compound treatment -1.3694 -1.24 -0.95 -1.9342 -1.88 -1.74 -1.912935323 -1.89973376236903 -1.90674386962091 -2.6564 -0.9648 3065933 Maybridge4_004740 COc1ccc(OCC(=N)NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O18 compound treatment -0.1081 0.0165 0.01 0.4532 0.503 0.47 -0.230769231 -0.21756767036903 -0.218370505342035 0.1504 0.292 3065934 Maybridge4_004741 NC(=C(C#N)C#N)Nc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O19 compound treatment 2.2059 2.33 1.13 2.4043 2.45 1.37 0.993902439 1.00710399963097 1.01082026092561 2.0284 0.9921 3065935 Maybridge4_004742 Oc1nnc(SCC(=O)N2CCC(CC2)C(F)(F)F)n1c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O20 compound treatment 0.061 0.186 0.14 -0.0891 -0.0388 -0.04 0.331168831 0.34437039163097 0.345641134630607 0.2606 0.6945 3065936 Maybridge4_004743 Cc1cc(Br)cnc1N/C=N/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O21 compound treatment -1.0745 -0.95 -0.72 -0.256 -0.206 -0.19 -0.44516129 -0.43195972936903 -0.433553681159198 -0.7787 -0.8994 3179106 Maybridge4_004744 Cc1nc(c(s1)C(=O)Sc2cccc(c2)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O22 mock treatment 0.4048 0.529 0.4 0.1938 0.244 0.23 -0.014245014 -0.0010434533690304 -0.00104730376121384 0.3631 0.7844 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O23 mock treatment -2.6692 -2.54 -1.94 -4.7958 -4.75 -4.39 -2.285294118 -2.27209255736903 -2.28047668615005 -4.9747 -0.9355 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 O24 mock treatment 0.1203 0.245 0.19 0.3307 0.381 0.35 0.074324324 0.0875258846309696 0.0878488592765397 0.3623 0.8863 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P01 mock treatment 0.5021 0.627 0.48 0.4938 0.544 0.5 0.216783217 0.22998477763097 0.230833432315867 0.7003 0.9566 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P02 mock treatment 0.2458 0.37 0.28 0.2484 0.299 0.28 0.25 0.26320156063097 0.264172786812992 0.4754 0.9996 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P03 mock treatment 0.3611 0.486 0.37 0.1606 0.211 0.2 0.03030303 0.0435045906309696 0.0436651246238444 0.352 0.8355 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P04 mock treatment 0.2456 0.37 0.28 0.175 0.225 0.21 0.176470588 0.18967214863097 0.190372047812073 0.3935 0.985 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P05 mock treatment 0.1673 0.292 0.22 0.0922 0.142 0.13 0.349514563 0.36271612363097 0.364054563247618 0.415 0.9289 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P06 mock treatment 0.2188 0.343 0.26 -0.1212 -0.0709 -0.07 -0.265734266 -0.25253270536903 -0.253464562971559 -0.0329 -0.0889 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P07 mock treatment 0.2978 0.422 0.32 0.0473 0.0976 0.09 0.153846154 0.16704771463097 0.167664128582725 0.3351 0.895 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P08 mock treatment 0.2784 0.403 0.31 0.5597 0.61 0.56 0.381944444 0.39514600463097 0.39660411203922 0.7327 0.9696 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P09 mock treatment -0.4235 -0.299 -0.23 -0.209 -0.159 -0.15 0.397321429 0.41052298963097 0.412037838839675 0.0214 0.0434 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P10 mock treatment 0.2872 0.412 0.31 0.443 0.493 0.46 0.278195489 0.29139704963097 0.292472318498249 0.614 0.9795 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P11 mock treatment 0.1094 0.234 0.18 0.1121 0.162 0.15 -0.063492063 -0.0502905023690304 -0.0504760766965184 0.1608 0.6731 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P12 mock treatment 0.2301 0.355 0.27 0.1275 0.178 0.16 0.238938053 0.25213961363097 0.253070020706431 0.3974 0.9801 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P13 mock treatment 0.6224 0.747 0.57 0.2739 0.324 0.3 0.013071895 0.0262734556309696 0.026370405922373 0.5177 0.8028 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P14 mock treatment 0.5714 0.696 0.53 0.3043 0.355 0.33 0.246753247 0.25995480763097 0.260914053141173 0.6469 0.9558 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P15 mock treatment 0.2398 0.364 0.28 0.2302 0.281 0.26 -0.132352941 -0.11915138036903 -0.119591054586619 0.2415 0.6054 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P16 mock treatment 0.1684 0.293 0.22 0.3023 0.353 0.33 0.252380952 0.26558251263097 0.266562524638255 0.4715 0.9882 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P17 mock treatment 0.1646 0.289 0.22 0.2786 0.329 0.3 0.417910448 0.43111200863097 0.432702832291601 0.5531 0.9647 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P18 mock treatment 0.3226 0.447 0.34 0.0072 0.0576 0.05 0.201298701 0.21450026163097 0.215291777720947 0.3521 0.8651 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P19 mock treatment 0.408 0.533 0.41 0.2092 0.259 0.24 -0.606217617 -0.59301605636903 -0.595204313607797 0.0298 0.0392 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P20 mock treatment 0.2365 0.361 0.28 -0.3583 -0.308 -0.29 0.735930736 0.74913229663097 0.751896630165096 0.4285 0.5041 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P21 mock treatment 0.5912 0.716 0.55 0.1596 0.21 0.19 0.552419355 0.56562091563097 0.567708083507343 0.7554 0.9309 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P22 mock treatment 0.0466 0.171 0.13 0.5302 0.581 0.54 0.475138122 0.48833968263097 0.490141679109846 0.6688 0.9049 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P23 mock treatment 0.1508 0.275 0.21 0.125 0.175 0.16 -0.197183099 -0.18398153836903 -0.184660438929667 0.1085 0.3353 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2062 P24 mock treatment 0.3971 0.522 0.4 -0.1831 -0.133 -0.12 0.076923077 0.0901246376309696 0.0904572017977726 0.2111 0.4951 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A01 compound treatment 2.3898 2.51 1.16 1.1366 1.19 1.03 0.863354037 0.87655559763097 0.879790129160254 1.7733 0.9938 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A02 compound treatment 0.774 0.899 0.69 1.7926 1.84 1.24 1.176136364 1.18933792463097 1.10095536820763 1.7478 0.9738 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A03 compound treatment -1.0828 -0.958 -0.73 0.7329 0.783 0.73 -1.368 -1.35479843936903 -1.35979770955772 -0.7885 -0.4623 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A04 compound treatment 4.3647 4.49 1.34 2.9014 2.95 1.45 8.448275862 8.46147742263097 1.93962288616658 2.7281 0.9865 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A05 compound treatment -0.2964 -0.172 -0.13 -0.0929 -0.0426 -0.04 0.953757225 0.96695878563097 0.970526909191066 0.4619 0.4713 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A06 compound treatment -0.0837 0.041 0.03 0.2083 0.259 0.24 0.148837209 0.16203876963097 0.162636700339249 0.2502 0.8594 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A07 compound treatment -2.3834 -2.26 -1.72 -0.8456 -0.795 -0.74 0.0859375 0.0991390606309696 0.0995048884441296 -1.3629 -0.7261 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A08 compound treatment 1.2358 1.36 0.93 1.2119 1.26 1.06 1.481132075 1.49433363563097 1.22035977811246 1.856 0.994 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A09 compound treatment -0.6829 -0.558 -0.43 -1.0353 -0.985 -0.91 -1.39748954 -1.38428797936903 -1.38939606735224 -1.5747 -0.9178 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A10 compound treatment -1.5417 -1.42 -1.08 -0.4084 -0.358 -0.33 0.147727273 0.16092883363097 0.161522668623019 -0.7225 -0.6324 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A11 compound treatment 0.1397 0.264 0.2 -0.9606 -0.91 -0.84 0.830065359 0.84326691963097 0.846378614367185 0.1184 0.0978 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A12 compound treatment -3.1507 -3.03 -2.31 -2.7769 -2.73 -2.52 -3.191666667 -3.17846510636903 -3.19019379263727 -4.6327 -0.9903 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A13 compound treatment 2.779 2.9 1.21 2.2089 2.26 1.33 2.072727273 2.08592883363097 1.38965005460156 2.2692 0.9983 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A14 compound treatment 3.1406 3.27 1.25 3.0863 3.14 1.47 1.675862069 1.68906362963097 1.28353495233843 2.3093 0.9973 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A15 compound treatment 0.2051 0.33 0.25 0.0068 0.0571 0.05 -0.418604651 -0.40540309036903 -0.406899046907796 -0.0591 -0.1228 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A16 compound treatment -0.3175 -0.193 -0.15 0.2822 0.333 0.31 0.32972973 0.34293129063097 0.34419672327999 0.2915 0.6014 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A17 compound treatment -0.0295 0.0951 0.07 0.3911 0.441 0.41 0.607142857 0.62034441763097 0.62263351781271 0.6374 0.8517 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A18 compound treatment 2.107 2.23 1.12 1.5248 1.58 1.17 4.026143791 4.03934535163097 1.68647030168255 2.2933 0.9817 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A19 compound treatment 0.3594 0.484 0.37 0.4906 0.541 0.5 0.124223602 0.13742516263097 0.13793226796764 0.5821 0.9131 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A20 compound treatment 0.1256 0.25 0.19 0.62 0.67 0.62 0.514792899 0.52799445963097 0.529942784108709 0.7746 0.9241 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A21 compound treatment -0.0885 0.0362 0.03 -0.1688 -0.118 -0.11 -0.325581395 -0.31237983436903 -0.313532530702395 -0.2284 -0.6853 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A22 compound treatment -1.0781 -0.953 -0.73 0.7473 0.798 0.74 0.798657718 0.81185927863097 0.814855077689433 0.4768 0.3616 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A23 mock treatment 0.8021 0.927 0.71 0.712 0.762 0.71 0.144927536 0.15812909663097 0.15871260046134 0.9075 0.897 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 A24 mock treatment 0.3312 0.456 0.35 0.1078 0.158 0.15 0.106557377 0.11975893763097 0.120200853763532 0.3548 0.8957 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B01 compound treatment 2.0918 2.22 1.12 1.3613 1.41 1.11 0.455958549 0.46916010963097 0.470891332580187 1.56 0.9475 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B02 compound treatment -1.4135 -1.29 -0.98 -1.8974 -1.85 -1.71 -1.652173913 -1.63897235236903 -1.64502023770989 -2.5051 -0.9752 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B03 compound treatment 0.693 0.818 0.62 1.005 1.06 0.97 1.107623318 1.12082487863097 1.06981000204186 1.5407 0.9775 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B04 compound treatment 0.0431 0.168 0.13 0.8009 0.851 0.79 0.016129032 0.0293305926309696 0.029438823902202 0.546 0.6832 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B05 compound treatment -0.2941 -0.169 -0.13 -0.0904 -0.04 -0.04 0.510344828 0.52354638863097 0.525478299516767 0.2073 0.3822 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B06 compound treatment 0.3514 0.476 0.36 0.6585 0.709 0.66 0.702797203 0.71599876363097 0.718640832864401 1.0036 0.9661 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B07 compound treatment -0.52 -0.395 -0.3 -1.2259 -1.18 -1.09 0.291262136 0.30446369663097 0.305587182042433 -0.6262 -0.5352 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B08 compound treatment 4.0755 4.2 1.32 0.6234 0.674 0.62 0.082417582 0.0956191426309696 0.095971981780567 1.1782 0.8048 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B09 compound treatment 0.6333 0.758 0.58 0.2139 0.264 0.24 0.051569507 0.0647710676309696 0.0650100759277667 0.5127 0.8121 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B10 compound treatment -1.8854 -1.76 -1.34 0.1139 0.164 0.15 0.593103448 0.60630500863097 0.60854230273083 -0.3366 -0.227 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B11 compound treatment 5.8097 5.93 1.41 5.7813 5.83 1.69 5.184210526 5.19741208663097 1.78224635475777 2.82 0.9954 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B12 compound treatment 2.3231 2.45 1.15 0.9378 0.988 0.91 2.497237569 2.51043912963097 1.4789274063698 2.0466 0.9814 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B13 compound treatment -0.7229 -0.598 -0.46 -0.7365 -0.686 -0.64 -0.096385542 -0.0831839813690304 -0.0834909341866231 -0.6786 -0.8625 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B14 compound treatment 0.0674 0.192 0.15 0.141 0.191 0.18 0.298780488 0.31198204863097 0.313133277116185 0.3677 0.9465 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B15 compound treatment 1.8333 1.96 1.07 1.1898 1.24 1.05 1.222826087 1.23602764763097 1.12116952229906 1.8736 0.9996 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B16 compound treatment 0.1084 0.233 0.18 0.2732 0.324 0.3 0.467005076 0.48020663663097 0.481978621786221 0.5539 0.9314 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B17 compound treatment -2.1762 -2.05 -1.57 0.0054 0.0557 0.05 0.151079137 0.16428069763097 0.16488690115939 -0.7789 -0.4945 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B18 compound treatment -0.22 -0.0954 -0.07 -1.0833 -1.03 -0.96 -0.089655172 -0.0764536113690304 -0.0767357288036451 -0.6386 -0.6635 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B19 compound treatment 3.8511 3.98 1.31 2.2852 2.34 1.35 4.31372549 4.32692705063097 1.71360374735736 2.5206 0.9921 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B20 compound treatment -1.2319 -1.11 -0.84 -1.224 -1.17 -1.09 -0.033149171 -0.0199476103690304 -0.020021217992833 -1.1268 -0.8185 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B21 compound treatment -1.2492 -1.12 -0.86 -0.7989 -0.749 -0.69 -1.457777778 -1.44457621736903 -1.44990677179611 -1.7327 -0.9511 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B22 compound treatment 0.925 1.05 0.8 2.5373 2.59 1.39 2.604166667 2.61736822763097 1.49843861241602 2.1308 0.9703 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B23 mock treatment 0.2781 0.403 0.31 0.0708 0.121 0.11 0.033898305 0.0470998656309696 0.0472736663582939 0.2695 0.8153 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 B24 mock treatment 0.6898 0.814 0.62 0.75 0.8 0.74 0.362637363 0.37583892363097 0.377225786999023 1.0045 0.9676 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C01 compound treatment 0.2312 0.356 0.27 0.1879 0.238 0.22 -0.156462585 -0.14326102436903 -0.143789664310971 0.2011 0.5317 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C02 compound treatment 0.5534 0.678 0.52 0.1866 0.237 0.22 1.1328125 1.14601406063097 1.08147415848691 1.0498 0.8613 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C03 compound treatment 0.5396 0.664 0.51 2.4436 2.49 1.38 1.448412698 1.46161425863097 1.20885275932437 1.7847 0.9393 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C04 compound treatment 0.2636 0.388 0.3 0.2393 0.29 0.27 0.359756098 0.37295765863097 0.374333889995175 0.542 0.9899 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C05 compound treatment 3.0498 3.17 1.24 2.654 2.7 1.41 2.810055866 2.82325742663097 1.53325445041508 2.4133 0.9962 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C06 compound treatment 0.8844 1.01 0.77 0.1739 0.224 0.21 1.058823529 1.07202508963097 1.04646766396838 1.1686 0.8882 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C07 compound treatment -2.5863 -2.46 -1.88 -6.5677 -6.52 -6.03 -4.244444444 -4.23124288336903 -4.24685636932623 -7.0207 -0.922 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C08 compound treatment 0.0608 0.185 0.14 -0.1429 -0.0925 -0.09 0.034482759 0.0476843196309696 0.0478602770211405 0.0598 0.3476 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C09 compound treatment 0.3909 0.516 0.39 0.5062 0.557 0.52 0.037558685 0.0507602456309696 0.0509475533332663 0.5541 0.852 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C10 compound treatment 2.602 2.73 1.19 3.1423 3.19 1.48 1.340501792 1.35370335263097 1.16883305704344 2.2135 0.9939 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C11 compound treatment 0.3934 0.518 0.4 0.8148 0.865 0.8 0.782178218 0.79537977863097 0.798314767556589 1.1517 0.9613 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C12 compound treatment -0.9677 -0.843 -0.64 0.2393 0.29 0.27 0.321167883 0.33436944363097 0.335603282660435 -0.0228 -0.0295 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C13 compound treatment 0.1932 0.318 0.24 -1.1 -1.05 -0.97 -0.209150327 -0.19594876636903 -0.196671826565848 -0.5347 -0.5237 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C14 compound treatment -0.3488 -0.224 -0.17 -0.6044 -0.554 -0.51 0.218309859 0.23151141963097 0.232365707696906 -0.2608 -0.4431 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C15 compound treatment -0.4656 -0.341 -0.26 -0.2893 -0.239 -0.22 -0.237288136 -0.22408657536903 -0.224913465409182 -0.4078 -0.9972 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C16 compound treatment 0.2863 0.411 0.31 1.0565 1.11 1.0 1.017751479 1.03095303963097 1.02601798824029 1.3495 0.9211 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C17 compound treatment 2.1805 2.31 1.13 2.0233 2.07 1.29 1.816455696 1.82965725663097 1.3242056584891 2.1641 0.9977 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C18 compound treatment 0.6772 0.802 0.61 0.7235 0.774 0.72 0.678414097 0.69161565763097 0.694167752052361 1.1678 0.9978 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C19 compound treatment 0.4803 0.605 0.46 0.7764 0.827 0.77 0.791411043 0.80461260363097 0.807581662116635 1.1748 0.9751 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C20 compound treatment -1.6432 -1.52 -1.16 -0.1688 -0.118 -0.11 -0.067114094 -0.0539125333690304 -0.0541114731618707 -0.7636 -0.6553 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C21 compound treatment 0.4242 0.549 0.42 -1.1032 -1.05 -0.97 -0.151658768 -0.13845720736903 -0.138968120999497 -0.4013 -0.375 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C22 compound treatment 0.8341 0.959 0.73 -1.9254 -1.88 -1.74 1.274390244 1.28759180463097 1.14260975861594 0.0796 0.0361 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C23 mock treatment 0.5509 0.676 0.52 0.5205 0.571 0.53 0.597560976 0.61076253663097 0.613016279219549 0.9568 0.997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 C24 mock treatment 0.2051 0.33 0.25 0.3285 0.379 0.35 0.193103448 0.20630500863097 0.207066283850556 0.4673 0.9761 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D01 compound treatment 2.1433 2.27 1.12 1.5282 1.58 1.17 0.965317919 0.97851947963097 0.982130262697599 1.8905 0.9974 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D02 compound treatment 0.9578 1.08 0.83 0.6448 0.695 0.64 -1.169811321 -1.15660976036903 -1.16087770497757 0.1783 0.114 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D03 compound treatment 1.7458 1.87 1.05 0.3851 0.435 0.4 0.276595745 0.28979730563097 0.29086667136738 1.0095 0.866 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D04 compound treatment -0.5625 -0.438 -0.33 0.0 0.0503 0.05 -0.884615385 -0.87141382436903 -0.874629382512283 -0.671 -0.7158 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D05 compound treatment -0.0695 0.0552 0.04 -0.1383 -0.088 -0.08 -0.735395189 -0.72219362836903 -0.724858556945747 -0.4412 -0.6039 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D06 compound treatment -0.103 0.0216 0.02 0.152 0.202 0.19 0.695431472 0.70863303263097 0.711247921969343 0.5283 0.7181 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D07 compound treatment 0.5421 0.667 0.51 0.4516 0.502 0.46 0.0 0.0132015606309696 0.0132502750128206 0.5697 0.8266 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D08 compound treatment 2.5923 2.72 1.19 1.7116 1.76 1.22 1.288888889 1.30209044963097 1.14847903556425 2.0522 0.9997 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D09 compound treatment -1.6962 -1.57 -1.2 -1.4779 -1.43 -1.32 0.287671233 0.30087279363097 0.30198302844087 -1.2812 -0.7078 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D10 compound treatment 6.0446 6.17 1.42 4.5487 4.6 1.61 2.470238095 2.48343965563097 1.47383202278296 2.6026 0.9986 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D11 compound treatment 2.1462 2.27 1.12 2.77 2.82 1.43 1.28125 1.29445156063097 1.14539518989491 2.1347 0.9938 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D12 compound treatment 2.2797 2.4 1.14 0.9926 1.04 0.97 0.708333333 0.72153489363097 0.72419739144541 1.6365 0.9838 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D13 compound treatment 0.364 0.489 0.37 0.4069 0.457 0.42 3.666666667 3.67986822763097 1.64850252532897 1.4115 0.8101 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D14 compound treatment 0.2735 0.398 0.3 0.785 0.835 0.77 0.962121212 0.97532277263097 0.978921759697882 1.1872 0.9245 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D15 compound treatment 0.9778 1.1 0.84 1.04 1.09 0.99 1.365853659 1.37905521963097 1.17853369731244 1.738 0.9907 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D16 compound treatment 1.0631 1.19 0.88 1.3941 1.44 1.13 1.071895425 1.08509698563097 1.05281943884922 1.7659 0.9949 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D17 compound treatment -0.6108 -0.486 -0.37 -2.9761 -2.93 -2.71 -2.005540166 -1.99233860536903 -1.99969042886259 -2.9329 -0.8658 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D18 compound treatment 0.6898 0.814 0.62 0.1183 0.169 0.16 0.295652174 0.30885373463097 0.309993419489866 0.6279 0.8821 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D19 compound treatment 0.5983 0.723 0.55 0.4033 0.454 0.42 0.255681818 0.26888337863097 0.269875570989598 0.7169 0.9634 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D20 compound treatment 0.64 0.765 0.58 0.3902 0.441 0.41 0.930131004 0.94333256463097 0.946813506320402 1.1191 0.9446 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D21 compound treatment -0.556 -0.431 -0.33 -1.1535 -1.1 -1.02 -0.074850299 -0.0616487383690304 -0.0618762251234749 -0.8155 -0.7586 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D22 compound treatment 3.8832 4.01 1.31 9.5122 9.56 1.83 2.969811321 2.98301288163097 1.55805455901928 2.7093 0.9909 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D23 mock treatment 0.0301 0.155 0.12 -0.1058 -0.0555 -0.05 0.127819549 0.14102110963097 0.141541484181801 0.1202 0.6284 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 D24 mock treatment 0.44 0.565 0.43 -0.6289 -0.579 -0.54 0.341880342 0.35508190263097 0.356392171611787 0.1452 0.1875 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E01 compound treatment 3.0718 3.2 1.24 1.7516 1.8 1.23 1.587096774 1.60029833463097 1.25580679222192 2.1507 1.0 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E02 compound treatment 1.8933 2.02 1.08 1.6014 1.65 1.19 1.517241379 1.53044293963097 1.23274307658607 2.0234 0.9985 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E03 compound treatment -0.1885 -0.0639 -0.05 0.0047 0.055 0.05 -0.182352941 -0.16915138036903 -0.169775556946653 -0.0968 -0.5263 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E04 compound treatment -0.3643 -0.24 -0.18 0.644 0.694 0.64 0.466216216 0.47941777663097 0.481186850855586 0.5434 0.6598 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E05 compound treatment -1.8294 -1.7 -1.3 -1.087 -1.04 -0.96 -0.789473684 -0.77627212336903 -0.779136604144839 -1.7551 -0.978 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E06 compound treatment 0.6 0.725 0.55 1.9772 2.03 1.28 1.529411765 1.54261332563097 1.23684438854656 1.7747 0.9507 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E07 compound treatment 0.905 1.03 0.79 1.7857 1.84 1.24 1.051643192 1.06484475263097 1.042946983713 1.771 0.9839 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E08 compound treatment -0.0667 0.058 0.04 -0.1812 -0.131 -0.12 -0.231884058 -0.21868249736903 -0.219489446106286 -0.1712 -0.6722 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E09 compound treatment -0.1731 -0.0484 -0.04 -0.8944 -0.844 -0.78 -0.08045977 -0.0672582093690304 -0.0675063953362358 -0.5116 -0.6514 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E10 compound treatment -0.7944 -0.67 -0.51 2.4427 2.49 1.38 2.284848485 2.29805004563097 1.43683782516761 1.3285 0.6469 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E11 compound treatment -2.686 -2.56 -1.95 -4.5694 -4.52 -4.18 -3.173469388 -3.16026782736903 -3.17192936481883 -5.3758 -0.9595 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E12 compound treatment -0.0849 0.0397 0.03 0.0202 0.0705 0.07 -0.016806723 -0.0036051623690304 -0.00361846558833826 0.0531 0.7369 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E13 compound treatment -1.1538 -1.03 -0.79 -1.2409 -1.19 -1.1 -0.275862069 -0.26266050836903 -0.263629738042668 -1.2421 -0.9007 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E14 compound treatment -0.0177 0.107 0.08 0.3863 0.437 0.4 0.405286344 0.41848790463097 0.420032144751974 0.523 0.8885 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E15 compound treatment -4.1707 -4.05 -3.09 -3.958 -3.91 -3.62 -4.720812183 -4.70761062236903 -4.72498192776802 -6.5996 -0.9844 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E16 compound treatment 0.6455 0.77 0.59 0.4162 0.467 0.43 0.479452055 0.49265361563097 0.494471530726237 0.8742 0.9921 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E17 compound treatment -2.4286 -2.3 -1.76 -4.9959 -4.95 -4.58 -2.982954545 -2.96975298436903 -2.98071151305573 -5.3799 -0.9373 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E18 compound treatment -1.8454 -1.72 -1.31 -0.3902 -0.34 -0.31 0.357798165 0.37099972563097 0.37236873212999 -0.7248 -0.5175 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E19 compound treatment -1.609 -1.48 -1.13 -0.5804 -0.53 -0.49 -1.222222222 -1.20902066136903 -1.21348200467609 -1.6379 -0.9462 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E20 compound treatment 0.3436 0.468 0.36 0.3873 0.438 0.41 0.089171975 0.10237353563097 0.102751298809549 0.4996 0.9084 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E21 compound treatment -0.011 0.114 0.09 0.2258 0.276 0.26 0.710982659 0.72418421963097 0.7268564935834 0.6173 0.7962 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E22 compound treatment -0.1455 -0.0209 -0.02 0.4333 0.484 0.45 0.418478261 0.43167982163097 0.433272740548372 0.4995 0.8013 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E23 mock treatment 0.3448 0.469 0.36 0.3534 0.404 0.37 -0.320987654 -0.30778609336903 -0.308921838581277 0.2443 0.4052 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 E24 mock treatment 0.0124 0.137 0.1 -0.0169 0.0334 0.03 0.005434783 0.0186363436309696 0.0187051126186161 0.089 0.8045 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F01 compound treatment -0.0196 0.105 0.08 -0.1081 -0.0578 -0.05 -0.310344828 -0.29714326736903 -0.298239740050988 -0.1568 -0.5003 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F02 compound treatment -0.3269 -0.202 -0.15 0.0828 0.133 0.12 0.256756757 0.26995831763097 0.270954476565246 0.1385 0.4129 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F03 compound treatment -4.2575 -4.13 -3.15 -5.2411 -5.19 -4.81 -2.897959184 -2.88475762336903 -2.8954025151618 -6.2675 -0.9737 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F04 compound treatment 0.4813 0.606 0.46 0.6354 0.686 0.63 0.713483146 0.72668470663097 0.729366207498455 1.0547 0.9839 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F05 compound treatment -1.9847 -1.86 -1.42 -0.6442 -0.594 -0.55 -0.094890511 -0.0816889503690304 -0.0819903864516666 -1.1843 -0.7769 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F06 compound treatment 2.0674 2.19 1.11 2.3199 2.37 1.35 2.812286689 2.82548824963097 1.53361339396416 2.309 0.9917 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F07 compound treatment 1.3043 1.43 0.95 1.7732 1.82 1.24 1.97080292 1.98400448063097 1.36483812821885 2.0511 0.9896 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F08 compound treatment 2.375 2.5 1.16 2.3675 2.42 1.36 2.427835052 2.44103661263097 1.46568556787641 2.3012 0.9954 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F09 compound treatment -1.3971 -1.27 -0.97 -1.0325 -0.982 -0.91 -0.851351351 -0.83814979036903 -0.841242602656737 -1.5714 -0.9983 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F10 compound treatment 0.6402 0.765 0.58 2.8359 2.89 1.44 1.503496503 1.51669806363097 1.22806766684995 1.8756 0.9481 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F11 compound treatment -2.4851 -2.36 -1.8 -1.6272 -1.58 -1.46 -1.04494382 -1.03174225936903 -1.03554943700504 -2.4809 -0.9769 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F12 compound treatment 0.5848 0.709 0.54 -0.3094 -0.259 -0.24 0.452586207 0.46578776763097 0.46750654647903 0.4439 0.5884 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F13 compound treatment 0.1229 0.248 0.19 4.6032 4.65 1.62 2.457013575 2.47021513563097 1.47131043430984 1.8919 0.8623 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F14 compound treatment 2.3992 2.52 1.16 1.9826 2.03 1.29 1.231707317 1.24490887763097 1.12492688612366 2.0621 0.9983 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F15 compound treatment -1.0141 -0.889 -0.68 -2.1458 -2.1 -1.94 -1.509933775 -1.49673221436903 -1.50225522688684 -2.3795 -0.9346 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F16 compound treatment 0.6486 0.773 0.59 0.5464 0.597 0.55 0.297297297 0.31049885763097 0.311644613071387 0.8396 0.9691 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F17 compound treatment -0.7574 -0.633 -0.48 0.6103 0.661 0.61 1.117154812 1.13035637263097 1.0742536469751 0.6946 0.5234 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F18 compound treatment 1.0625 1.19 0.88 1.2196 1.27 1.06 0.959876543 0.97307810363097 0.976668807763322 1.6861 0.997 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F19 compound treatment 0.4387 0.563 0.43 -0.4123 -0.362 -0.34 0.289156627 0.30235818763097 0.303473903614842 0.2299 0.3685 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F20 compound treatment 0.5286 0.653 0.5 3.2372 3.29 1.49 2.17037037 2.18357193063097 1.41207337066802 1.9628 0.9294 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F21 compound treatment -1.1493 -1.02 -0.78 -0.5023 -0.452 -0.42 -0.479532164 -0.46633060336903 -0.468051385306587 -0.9633 -0.9606 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F22 compound treatment 1.0472 1.17 0.87 0.7305 0.781 0.72 0.365384615 0.37858617563097 0.379983176488575 1.1417 0.9541 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F23 mock treatment 0.1307 0.255 0.19 0.1742 0.225 0.21 0.523529412 0.53673097263097 0.538711535254048 0.5435 0.8919 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 F24 mock treatment 0.6963 0.821 0.63 0.5829 0.633 0.59 0.380952381 0.39415394163097 0.395608388279924 0.9286 0.9828 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G01 compound treatment 0.2379 0.363 0.28 0.1282 0.179 0.17 0.041666667 0.0548682276309696 0.0550706939807459 0.2869 0.8777 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G02 compound treatment 1.703 1.83 1.05 1.004 1.05 0.97 0.005813953 0.0190155136309696 0.0190856817738132 1.1774 0.8236 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G03 compound treatment 1.9011 2.03 1.08 1.6432 1.69 1.2 1.543209877 1.55641143763097 1.2414511187144 2.036 0.9984 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G04 compound treatment -1.8433 -1.72 -1.31 -1.2444 -1.19 -1.11 -1.456375839 -1.44317427836903 -1.44849965957503 -2.2319 -0.9941 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G05 compound treatment -2.0387 -1.91 -1.46 -2.5355 -2.49 -2.3 -3.117834395 -3.10463283436903 -3.11608907606865 -3.971 -0.9592 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G06 compound treatment -3.8743 -3.75 -2.86 -1.6488 -1.6 -1.48 -1.486486486 -1.47328492536903 -1.4787214162837 -3.3603 -0.948 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G07 compound treatment -0.6245 -0.5 -0.38 0.5991 0.649 0.6 1.492857143 1.50605870363097 1.22441648433411 0.8339 0.5887 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G08 compound treatment 9.9684 10.1 1.53 6.331 6.38 1.72 7.901315789 7.91451734963097 1.920094392671 2.9814 0.9957 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G09 compound treatment 1.1377 1.26 0.9 0.928 0.978 0.91 0.113924051 0.12712561163097 0.127594711138304 1.1184 0.8698 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G10 compound treatment 5.169 5.29 1.38 2.8083 2.86 1.43 1.697115385 1.71031694563097 1.28992853913301 2.3707 0.9991 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G11 compound treatment 0.9172 1.04 0.8 1.8346 1.88 1.25 1.753333333 1.76653489363097 1.30640973181489 1.9355 0.9796 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G12 compound treatment 1.3095 1.43 0.95 1.8167 1.87 1.25 1.534351145 1.54755270563097 1.23849871357182 1.9852 0.993 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G13 compound treatment 0.4019 0.527 0.4 0.1139 0.164 0.15 -0.046979866 -0.0337783053690304 -0.0339029489102013 0.3002 0.6966 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G14 compound treatment -2.9452 -2.82 -2.15 0.3216 0.372 0.34 0.146853147 0.16005470763097 0.16064531705682 -0.9511 -0.4352 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G15 compound treatment 4.6317 4.76 1.36 4.5 4.55 1.61 4.693251534 4.70645309463097 1.74575130392099 2.7194 0.9947 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G16 compound treatment 0.9879 1.11 0.85 1.4309 1.48 1.14 1.51572327 1.52892483063097 1.23222896090731 1.8586 0.9886 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G17 compound treatment -1.9621 -1.84 -1.4 -2.5744 -2.52 -2.34 -3.974025974 -3.96082441336903 -3.97544004240799 -4.4541 -0.9241 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G18 compound treatment -0.1818 -0.0572 -0.04 -0.0648 -0.0145 -0.01 0.147679325 0.16088088563097 0.161474543692636 0.0603 0.3592 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G19 compound treatment 2.159 2.28 1.13 1.917 1.97 1.27 1.414772727 1.42797428763097 1.19672666814907 2.0749 0.9988 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G20 compound treatment -0.8832 -0.759 -0.58 -0.5338 -0.483 -0.45 -0.291970803 -0.27876924236903 -0.279797914031472 -0.7542 -0.9627 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G21 compound treatment 0.2955 0.42 0.32 0.7439 0.794 0.74 -0.158088235 -0.14488667436903 -0.145421313036203 0.5258 0.6448 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G22 compound treatment 1.925 2.05 1.09 0.8728 0.923 0.85 0.158415842 0.17161740263097 0.172250678947137 1.2211 0.8758 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G23 mock treatment 0.2718 0.396 0.3 0.0337 0.084 0.08 -0.19375 -0.18054843936903 -0.181214671632312 0.115 0.3184 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 G24 mock treatment 0.1549 0.28 0.21 -0.2232 -0.173 -0.16 -0.146153846 -0.13295228536903 -0.133442885577481 -0.0463 -0.1552 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H01 compound treatment 0.2821 0.407 0.31 0.7042 0.755 0.7 -0.308270677 -0.29506911636903 -0.296157935335897 0.4116 0.502 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H02 compound treatment -4.4356 -4.31 -3.29 -2.6994 -2.65 -2.45 -2.827338129 -2.81413656836903 -2.82452086513549 -4.9463 -0.9929 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H03 compound treatment 1.7638 1.89 1.06 1.5769 1.63 1.18 0.897637795 0.91083935563097 0.91420039584549 1.8214 0.9946 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H04 compound treatment 0.8664 0.991 0.76 0.8767 0.927 0.86 0.67768595 0.69088751063097 0.693436918155562 1.3326 0.9961 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H05 compound treatment 0.1778 0.302 0.23 -0.0705 -0.0202 -0.02 0.502564103 0.51576566363097 0.517668863274261 0.4213 0.7429 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H06 compound treatment -1.8036 -1.68 -1.28 -1.6314 -1.58 -1.46 -0.790697674 -0.77749611336903 -0.780365110725712 -2.0355 -0.9711 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H07 compound treatment 2.4615 2.59 1.17 1.0188 1.07 0.98 2.271317829 2.28451938963097 1.43399163227845 2.0697 0.9881 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H08 compound treatment 4.4425 4.57 1.34 2.0507 2.1 1.3 2.214285714 2.22748727463097 1.42175980122007 2.3476 0.9993 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H09 compound treatment 0.4175 0.542 0.41 0.6397 0.69 0.64 0.678571429 0.69177298963097 0.694325664614868 1.0086 0.979 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H10 compound treatment 2.5801 2.7 1.18 2.2609 2.31 1.34 1.768 1.78120156063097 1.31060995686946 2.2158 0.9986 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H11 compound treatment -1.7985 -1.67 -1.28 0.686 0.736 0.68 0.518292683 0.53149424363097 0.533455482476861 -0.0359 -0.0232 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H12 compound treatment 5.2958 5.42 1.39 2.568 2.62 1.4 2.556451613 2.56965317363097 1.48986099777551 2.4684 0.9995 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H13 compound treatment -1.5903 -1.47 -1.12 0.476 0.526 0.49 0.58411215 0.59731371063097 0.599517826416815 -0.0182 -0.0134 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H14 compound treatment -2.9962 -2.87 -2.19 -0.7288 -0.678 -0.63 0.094202899 0.10740445963097 0.107800787156572 -1.5656 -0.686 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H15 compound treatment 0.2342 0.359 0.27 0.7422 0.793 0.73 0.334482759 0.34768431963097 0.348967291181346 0.7833 0.9134 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H16 compound treatment -1.557 -1.43 -1.09 -0.9598 -0.909 -0.84 -1.198717949 -1.18551638836903 -1.1898909997993 -1.8042 -0.9902 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H17 compound treatment -1.5806 -1.46 -1.11 -1.596 -1.55 -1.43 -2.086330935 -2.07312937436903 -2.08077931961358 -2.6692 -0.9674 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H18 compound treatment -0.7488 -0.624 -0.48 0.3509 0.401 0.37 0.262886598 0.27608815863097 0.277106936967868 0.0995 0.1497 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H19 compound treatment -1.2616 -1.14 -0.87 -2.0833 -2.03 -1.88 -2.246268657 -2.23306709636903 -2.24130721935693 -2.8818 -0.944 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H20 compound treatment 0.7941 0.919 0.7 0.1808 0.231 0.21 0.394052045 0.40725360563097 0.408756390658398 0.7643 0.9107 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H21 compound treatment -0.3385 -0.214 -0.16 -0.6769 -0.627 -0.58 -0.5 -0.48679843936903 -0.488594748587523 -0.7113 -0.9167 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H22 compound treatment 2.4457 2.57 1.17 3.0705 3.12 1.47 1.825966851 1.83916841163097 1.32682489301572 2.288 0.9957 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H23 mock treatment 0.1958 0.32 0.24 0.0933 0.144 0.13 0.217391304 0.23059286463097 0.231443763185599 0.3516 0.9712 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 H24 mock treatment 0.6667 0.791 0.6 0.7026 0.753 0.7 -0.0703125 -0.0571109393690304 -0.0573216814309777 0.718 0.777 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I01 compound treatment -3.7318 -3.61 -2.75 -1.5461 -1.5 -1.39 -1.302013423 -1.28881186236903 -1.29356763897398 -3.1357 -0.9383 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I02 compound treatment -0.563 -0.438 -0.33 -0.7538 -0.704 -0.65 -0.804761905 -0.79156034436903 -0.794481239401944 -1.0279 -0.9513 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I03 compound treatment -1.7686 -1.64 -1.25 -2.3371 -2.29 -2.12 -2.844155844 -2.83095428336903 -2.84140063829765 -3.5873 -0.9543 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I04 compound treatment -0.4144 -0.29 -0.22 -0.777 -0.727 -0.67 1.518828452 1.53203001263097 1.23327994572814 0.1959 0.1377 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I05 compound treatment 1.356 1.48 0.97 2.0724 2.12 1.3 2.978723404 2.99192496463097 1.55938614105903 2.2113 0.9823 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I06 compound treatment -1.6186 -1.49 -1.14 -0.8452 -0.795 -0.74 -1.335766423 -1.32256486236903 -1.32744518913714 -1.8496 -0.9743 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I07 compound treatment -3.2673 -3.14 -2.4 -3.4613 -3.41 -3.16 -3.138461538 -3.12525997736903 -3.13679233419994 -5.0191 -0.9926 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I08 compound treatment -2.3374 -2.21 -1.69 -0.8833 -0.833 -0.77 -1.097560976 -1.08435941536903 -1.08836075279425 -2.0486 -0.952 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I09 compound treatment -3.2674 -3.14 -2.4 -3.4074 -3.36 -3.11 -3.316455696 -3.30325413536903 -3.3154432990444 -5.0935 -0.9912 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I10 compound treatment -0.0586 0.0661 0.05 0.3822 0.433 0.4 0.59009009 0.60329165063097 0.605517825297578 0.6099 0.8381 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I11 compound treatment -1.5591 -1.43 -1.09 -2.3684 -2.32 -2.15 -2.506756757 -2.49355519636903 -2.50275653274115 -3.3162 -0.9546 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I12 compound treatment 1.1085 1.23 0.89 1.0099 1.06 0.98 0.672131148 0.68533270863097 0.687861618673992 1.4777 0.99 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I13 compound treatment -0.8168 -0.692 -0.53 -0.1948 -0.144 -0.13 -0.072368421 -0.0591668603690304 -0.0593851888765085 -0.4165 -0.7599 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I14 compound treatment -0.9474 -0.823 -0.63 -0.2757 -0.225 -0.21 -0.093023256 -0.0798216953690304 -0.0801162411925809 -0.5292 -0.7941 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I15 compound treatment 5.4571 5.58 1.4 7.4043 7.45 1.76 1.893854749 1.90705630963097 1.34506894383403 2.6004 0.9924 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I16 compound treatment -1.0051 -0.88 -0.67 -0.2991 -0.249 -0.23 0.479532164 0.49273372463097 0.494551935332228 -0.2354 -0.272 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I17 compound treatment -3.1267 -3.0 -2.29 -5.1025 -5.05 -4.68 -2.909090909 -2.89588934836903 -2.90657531675248 -5.7017 -0.9559 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I18 compound treatment 0.4281 0.553 0.42 0.412 0.462 0.43 1.779411765 1.79261332563097 1.31385035838186 1.2492 0.8647 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I19 compound treatment -1.6945 -1.57 -1.2 -0.7866 -0.736 -0.68 -0.483091787 -0.46989022636903 -0.471624143483473 -1.3576 -0.9319 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I20 compound treatment 0.2375 0.362 0.28 0.298 0.348 0.32 0.086206897 0.0994084576309696 0.0997752795317753 0.4034 0.9245 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I21 compound treatment 0.905 1.03 0.79 0.672 0.722 0.67 1.197530864 1.21073242463097 1.11031569160789 1.4809 0.977 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I22 compound treatment 0.2077 0.332 0.25 0.1355 0.186 0.17 0.577181208 0.59038276863097 0.59256130891369 0.5878 0.8812 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I23 mock treatment 0.3004 0.425 0.32 0.5116 0.562 0.52 0.359243697 0.37244525763097 0.3738195982113 0.7034 0.9797 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 I24 mock treatment 0.3119 0.437 0.33 -0.1616 -0.111 -0.1 -0.120567376 -0.10736581536903 -0.107762000295482 0.0706 0.1935 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J01 compound treatment 0.4055 0.53 0.4 0.566 0.616 0.57 0.395256917 0.40845847763097 0.409965708692948 0.7997 0.9864 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J02 compound treatment -3.3278 -3.2 -2.44 -0.2281 -0.178 -0.16 -0.162650602 -0.14944904136903 -0.150000515385779 -1.5929 -0.649 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J03 compound treatment 1.0756 1.2 0.88 0.815 0.865 0.8 0.384615385 0.39781694563097 0.399284908937581 1.2035 0.9566 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J04 compound treatment 0.7243 0.849 0.65 0.8342 0.885 0.82 0.78343949 0.79664105063097 0.799580693709802 1.3085 0.9949 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J05 compound treatment 0.4537 0.578 0.44 1.9573 2.01 1.28 2.713235294 2.72643685463097 1.51730855729048 1.8697 0.9195 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J06 compound treatment 2.1105 2.24 1.12 1.2563 1.31 1.08 1.876876877 1.89007843763097 1.34057909476096 2.0424 0.9952 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J07 compound treatment 1.5916 1.72 1.02 1.8652 1.92 1.26 1.360784314 1.37398587463097 1.17660915919417 1.996 0.9964 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J08 compound treatment 2.3703 2.49 1.16 3.7967 3.85 1.55 4.010416667 4.02361822763097 1.68490870423534 2.5353 0.9885 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J09 compound treatment 0.6274 0.752 0.57 1.071 1.12 1.0 0.75 0.76320156063097 0.766017810413335 1.3533 0.9756 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J10 compound treatment -0.3805 -0.256 -0.2 -0.265 -0.215 -0.2 -0.280172414 -0.26697085336903 -0.26795598841917 -0.3822 -0.9887 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J11 compound treatment -0.8248 -0.7 -0.53 -0.8195 -0.769 -0.71 -0.644628099 -0.63142653836903 -0.633756532099378 -1.0856 -0.9933 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J12 compound treatment 1.456 1.58 0.99 0.7183 0.769 0.71 0.253333333 0.26653489363097 0.267518419969098 1.1375 0.9107 3209875 TimTec1_000210 CCOC(=O)[C@@]1(C#N)[C@H]([C@@H](N2C=C(C=C[C@H]21)C(=O)N)C(=O)N)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J13 compound treatment -2.3511 -2.23 -1.7 -0.1775 -0.127 -0.12 -0.282485876 -0.26928431536903 -0.270277987203147 -1.205 -0.6988 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J14 compound treatment -1.1722 -1.05 -0.8 1.1944 1.24 1.05 0.962962963 0.97616452363097 0.979766616798803 0.713 0.433 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J15 compound treatment 0.8167 0.941 0.72 0.5101 0.56 0.52 0.384146341 0.39734790163097 0.398814134143082 0.9446 0.972 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J16 compound treatment 1.6865 1.81 1.04 1.1862 1.24 1.05 0.592307692 0.60550925263097 0.60774361035363 1.5597 0.9746 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J17 compound treatment -0.646 -0.521 -0.4 0.3895 0.44 0.41 0.509803922 0.52300548263097 0.524935397548096 0.3085 0.3984 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J18 compound treatment -1.5859 -1.46 -1.12 -0.8474 -0.797 -0.74 -1.108333333 -1.09513177236903 -1.09917286030004 -1.7045 -0.9847 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J19 compound treatment 4.7974 4.92 1.36 4.2101 4.26 1.59 3.748344371 3.76154593163097 1.65756842734933 2.6604 0.9967 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J20 compound treatment 0.0878 0.212 0.16 2.4744 2.52 1.38 1.326923077 1.34012463763097 1.16355807215809 1.5625 0.8619 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J21 compound treatment -3.3303 -3.21 -2.45 -3.6184 -3.57 -3.3 -3.972644377 -3.95944281636903 -3.97405334724985 -5.6143 -0.9819 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J22 compound treatment 0.2021 0.327 0.25 1.9185 1.97 1.27 1.421052632 1.43425419263097 1.19901363654456 1.5699 0.8895 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J23 mock treatment 0.5231 0.648 0.49 0.0427 0.0931 0.09 0.069230769 0.0824323296309696 0.0827365088181704 0.3829 0.753 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 J24 mock treatment 0.4072 0.532 0.41 0.3179 0.368 0.34 0.374331551 0.38753311163097 0.388963127104717 0.6558 0.9974 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K01 compound treatment -1.0078 -0.883 -0.67 0.1014 0.152 0.14 0.106382979 0.11958453963097 0.12002581222668 -0.2387 -0.3416 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K02 compound treatment -3.0719 -2.95 -2.25 -1.2824 -1.23 -1.14 -0.050632911 -0.0374313503690304 -0.0375694738186776 -1.9789 -0.7846 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K03 compound treatment 0.0708 0.195 0.15 -0.033 0.0173 0.02 0.201492537 0.21469409763097 0.215486328984937 0.2198 0.837 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K04 compound treatment -1.7257 -1.6 -1.22 0.838 0.888 0.82 -1.213414634 -1.20021307336903 -1.20464191626064 -0.926 -0.4867 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K05 compound treatment 3.9643 4.09 1.31 3.1538 3.2 1.48 2.442528736 2.45573029663097 1.46852874682618 2.46 0.9986 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K06 compound treatment 5.8793 6.0 1.41 5.0736 5.12 1.65 5.817857143 5.83105870363097 1.82261833614889 2.8211 0.9948 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K07 compound treatment -4.4483 -4.32 -3.3 -6.0693 -6.02 -5.57 -4.931034483 -4.91783292236903 -4.93597995797766 -7.9725 -0.979 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K08 compound treatment -1.1514 -1.03 -0.78 -0.1775 -0.127 -0.12 -0.208860759 -0.19565919836903 -0.196381190046261 -0.6337 -0.7764 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K09 compound treatment 1.5413 1.67 1.01 1.0652 1.12 1.0 0.807098765 0.82030032563097 0.823327272551286 1.6374 0.9959 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K10 compound treatment -0.3808 -0.256 -0.2 -1.1165 -1.07 -0.99 -1.376623377 -1.36342181636903 -1.36845290722588 -1.4729 -0.8671 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K11 compound treatment -0.6242 -0.5 -0.38 -0.9474 -0.897 -0.83 -0.805031447 -0.79182988636903 -0.794751776024646 -1.1585 -0.9565 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K12 compound treatment -0.3284 -0.204 -0.16 -0.2252 -0.175 -0.16 -0.356589147 -0.34338758636903 -0.344654702770862 -0.3822 -0.9293 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K13 compound treatment -1.0936 -0.969 -0.74 0.0132 0.0635 0.06 -0.260638298 -0.24743673736903 -0.248349790609106 -0.5364 -0.6857 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K14 compound treatment -2.2786 -2.15 -1.64 0.8867 0.937 0.87 0.297169811 0.31037137163097 0.31151665664203 -0.2682 -0.1423 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K15 compound treatment 1.4949 1.62 1.0 1.965 2.02 1.28 1.241666667 1.25486822763097 1.12910795459024 1.9692 0.9949 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K16 compound treatment 0.631 0.756 0.58 0.5205 0.571 0.53 0.46875 0.48195156063097 0.483729984638142 0.9174 0.9974 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K17 compound treatment 2.755 2.88 1.21 1.117 1.17 1.02 1.149425287 1.16262684763097 1.08902947988267 1.9157 0.9977 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K18 compound treatment -1.9082 -1.78 -1.36 -1.5265 -1.48 -1.37 -1.120171674 -1.10697011336903 -1.11105488533711 -2.2164 -0.9957 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K19 compound treatment -0.5257 -0.401 -0.31 -1.3893 -1.34 -1.24 -0.745098039 -0.73189647836903 -0.734597210920228 -1.3166 -0.8937 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K20 compound treatment -0.8186 -0.694 -0.53 -0.3843 -0.334 -0.31 -0.523809524 -0.51060796336903 -0.512492130854908 -0.7802 -0.9762 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K21 compound treatment -2.7717 -2.65 -2.02 -2.9214 -2.87 -2.66 -0.225933202 -0.21273164136903 -0.213516631166762 -2.8244 -0.8442 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K22 compound treatment 0.5588 0.683 0.52 0.559 0.609 0.56 0.154882155 0.16808371563097 0.168703952475315 0.7243 0.9207 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K23 mock treatment -0.0545 0.0702 0.05 0.1119 0.162 0.15 -0.118343195 -0.10514163436903 -0.105529611962609 0.0567 0.2967 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 K24 mock treatment 0.3722 0.497 0.38 0.4375 0.488 0.45 0.060344828 0.0735463886309696 0.0738177782764579 0.5223 0.8788 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L01 compound treatment -2.1788 -2.05 -1.57 -0.2527 -0.202 -0.19 0.110344828 0.12354638863097 0.124002280636492 -0.9417 -0.5946 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L02 compound treatment -2.1628 -2.04 -1.56 1.0848 1.14 1.01 1.097014925 1.11021648563097 1.06482068394263 0.3 0.1403 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L03 compound treatment 0.3265 0.451 0.34 0.4749 0.525 0.49 0.886363636 0.89956519663097 0.902884634666632 1.0008 0.9252 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L04 compound treatment -0.0918 0.0329 0.03 0.8246 0.875 0.81 0.550660793 0.56386235363097 0.565943032330558 0.8089 0.8183 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L05 compound treatment 1.3261 1.45 0.96 0.5119 0.562 0.52 -0.237762238 -0.22456067736903 -0.22538931686794 0.7235 0.6499 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L06 compound treatment 4.0 4.12 1.32 -0.7216 -0.671 -0.62 2.298013245 2.31121480563097 1.4395870202268 1.232 0.6018 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L07 compound treatment 1.4931 1.62 1.0 0.5365 0.587 0.54 1.193396226 1.20659778663097 1.10851978669423 1.531 0.9637 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L08 compound treatment -2.1667 -2.04 -1.56 -2.6092 -2.56 -2.37 -2.657407407 -2.64420584636903 -2.65396309075046 -3.7999 -0.9783 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L09 compound treatment -2.381 -2.26 -1.72 -1.5071 -1.46 -1.35 -2.207692308 -2.19449074736903 -2.20258852180829 -3.0446 -0.9808 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L10 compound treatment -1.0578 -0.933 -0.71 -0.3405 -0.29 -0.27 -0.563414634 -0.55021307336903 -0.552243385580197 -0.8851 -0.9413 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L11 compound treatment -1.2581 -1.13 -0.86 -0.0898 -0.0395 -0.04 -0.231788079 -0.21858651836903 -0.219393112939246 -0.6471 -0.7246 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L12 compound treatment 1.8477 1.97 1.07 0.3426 0.393 0.36 -0.208053691 -0.19485213036903 -0.195571143927246 0.7172 0.6233 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L13 compound treatment -1.671 -1.55 -1.18 -0.2953 -0.245 -0.23 0.07860262 0.0918041806309696 0.0921429423907182 -0.759 -0.6298 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L14 compound treatment -2.4444 -2.32 -1.77 0.6566 0.707 0.65 0.824 0.83720156063097 0.840290873906186 -0.159 -0.077 3081942 TimTec1_000256 CN(C)S(=O)(=O)c1ccc(N/C=C\2/C(=C(C#N)C(=O)N(C)C2=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L15 compound treatment -0.7723 -0.648 -0.49 0.3313 0.382 0.35 0.534351145 0.54755270563097 0.549573200959611 0.236 0.288 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L16 compound treatment 0.3247 0.449 0.34 0.9783 1.03 0.95 0.606334842 0.61953640263097 0.621822521199221 1.1069 0.9317 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L17 compound treatment 4.2684 4.39 1.33 1.8982 1.95 1.27 1.198717949 1.21191950963097 1.11083016592782 2.1422 0.9972 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L18 compound treatment -1.1991 -1.07 -0.82 0.2613 0.312 0.29 -0.493506494 -0.48030493336903 -0.482077281243885 -0.5851 -0.5887 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L19 compound treatment -1.0378 -0.913 -0.7 -2.1775 -2.13 -1.97 -2.342857143 -2.32965558236903 -2.33825212142931 -2.8895 -0.9215 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L20 compound treatment 2.6579 2.78 1.19 1.1911 1.24 1.05 0.962264151 0.97546571163097 0.979065226149539 1.8629 0.9966 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L21 compound treatment 1.6105 1.74 1.03 1.1696 1.22 1.04 0.956521739 0.96972329963097 0.973301624378213 1.7577 0.9996 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L22 compound treatment 1.5521 1.68 1.01 1.9833 2.03 1.29 1.657608696 1.67081025663097 1.27797005842348 2.0652 0.9944 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L23 mock treatment 0.3676 0.492 0.38 0.4371 0.487 0.45 0.35443038 0.36763194063097 0.368988519844378 0.6905 0.9956 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 L24 mock treatment 0.119 0.244 0.19 0.2465 0.297 0.27 0.188405797 0.20160735763097 0.202351298296634 0.3829 0.9851 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M01 compound treatment 0.6368 0.761 0.58 0.7178 0.768 0.71 0.452513966 0.46571552663097 0.46743403890633 1.016 0.9859 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M02 compound treatment 1.8302 1.95 1.07 2.9235 2.97 1.45 2.448717949 2.46191950963097 1.46971987761066 2.3033 0.9906 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M03 compound treatment 2.5928 2.72 1.19 7.2346 7.28 1.76 1.865248227 1.87844978763097 1.33747623130932 2.4708 0.986 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M04 compound treatment -3.4115 -3.29 -2.51 -2.3468 -2.3 -2.13 -1.205607477 -1.19240591636903 -1.19680595048281 -3.3668 -0.9621 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M05 compound treatment -1.8134 -1.69 -1.29 -1.0 -0.95 -0.88 -0.614814815 -0.60161325436903 -0.603833235674211 -1.6004 -0.9566 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M06 compound treatment -1.1561 -1.03 -0.79 -0.0679 -0.0176 -0.02 0.6796875 0.69288906063097 0.695445853969537 -0.0623 -0.0593 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M07 compound treatment 0.3981 0.523 0.4 0.973 1.02 0.95 0.566666667 0.57986822763097 0.582007968761106 1.1134 0.9424 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M08 compound treatment -0.0221 0.103 0.08 0.0 0.0503 0.05 0.35 0.36320156063097 0.364541791533061 0.2825 0.752 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M09 compound treatment 0.2275 0.352 0.27 2.0881 2.14 1.31 1.569620253 1.58282181363097 1.25014339724118 1.6321 0.8922 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M10 compound treatment -1.475 -1.35 -1.03 -0.8261 -0.776 -0.72 -1.201149425 -1.18794786436903 -1.19233144806051 -1.6981 -0.9805 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M11 compound treatment -1.6936 -1.57 -1.2 -2.8794 -2.83 -2.62 -1.726027397 -1.71282583636903 -1.71914624455179 -3.1963 -0.9529 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M12 compound treatment -0.8696 -0.745 -0.57 0.0714 0.122 0.11 0.49137931 0.50458087063097 0.506442797860161 0.0293 0.0381 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M13 compound treatment -0.1217 0.00295 0.0 0.2675 0.318 0.29 0.130434783 0.14363634363097 0.144166368518702 0.2545 0.7764 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M14 compound treatment 1.9699 2.09 1.1 1.662 1.71 1.21 0.615740741 0.62894230163097 0.631263128410496 1.6936 0.969 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M15 compound treatment 1.1557 1.28 0.91 0.4891 0.539 0.5 0.612612613 0.62581417363097 0.628123457470526 1.176 0.9697 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M16 compound treatment -0.8594 -0.735 -0.56 0.1195 0.17 0.16 0.874371859 0.88757341963097 0.890848607443482 0.2814 0.2644 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M17 compound treatment -0.6694 -0.545 -0.42 2.0947 2.15 1.31 0.511627907 0.52482946763097 0.526766113138839 0.8201 0.5574 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M18 compound treatment -2.2 -2.08 -1.58 -0.8148 -0.764 -0.71 0.139705882 0.15290744263097 0.153471678311614 -1.2345 -0.7088 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M19 compound treatment 0.6097 0.734 0.56 0.8264 0.877 0.81 0.402097902 0.41529946263097 0.416831937250498 1.0329 0.9645 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M20 compound treatment -3.1897 -3.07 -2.34 -3.1413 -3.09 -2.86 -2.247474747 -2.23427318636903 -2.24251775988596 -4.2976 -0.994 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M21 compound treatment -0.0307 0.094 0.07 0.9811 1.03 0.96 0.755102041 0.76830360163097 0.771138678185445 1.038 0.8442 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M22 compound treatment -0.6402 -0.516 -0.39 3.1022 3.15 1.47 2.2875 2.30070156063097 1.43739312212565 1.4529 0.6935 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M23 mock treatment 0.1919 0.317 0.24 0.3624 0.413 0.38 0.392405063 0.40560662363097 0.407103331217079 0.5951 0.9782 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 M24 mock treatment -0.1538 -0.0292 -0.02 0.3982 0.449 0.42 0.087719298 0.10092085863097 0.101293261362852 0.2854 0.6667 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N01 compound treatment 1.8155 1.94 1.07 1.2286 1.28 1.07 0.35443038 0.36763194063097 0.368988519844378 1.446 0.9302 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N02 compound treatment 0.482 0.607 0.46 0.1448 0.195 0.18 0.055900621 0.0691021816309696 0.0693571719428583 0.4116 0.8204 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N03 compound treatment 0.0045 0.129 0.1 -0.2584 -0.208 -0.19 0.035928144 0.0491297046309696 0.0493109955600137 -0.0258 -0.1164 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N04 compound treatment 2.0842 2.21 1.11 1.3222 1.37 1.1 1.592 1.60520156063097 1.25738327972751 2.0056 0.9981 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N05 compound treatment -0.0532 0.0714 0.05 0.7093 0.76 0.7 0.932926829 0.94612838963097 0.949619648046617 0.9858 0.8333 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N06 compound treatment 0.5432 0.668 0.51 -0.9811 -0.931 -0.86 -0.337837838 -0.32463627736903 -0.325834200555577 -0.3915 -0.3718 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N07 compound treatment 2.3052 2.43 1.15 2.5025 2.55 1.39 1.666666667 1.67986822763097 1.28074017012264 2.2023 0.9971 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N08 compound treatment 1.7042 1.83 1.05 2.3207 2.37 1.35 -0.140625 -0.12742343936903 -0.127893637874776 1.3116 0.7646 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N09 compound treatment -1.3417 -1.22 -0.93 -1.8701 -1.82 -1.69 -1.211356467 -1.19815490636903 -1.20257615452727 -2.2034 -0.9711 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N10 compound treatment -0.1142 0.0105 0.01 1.1353 1.19 1.03 0.929078014 0.94227957463097 0.9457566307376 1.1459 0.819 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N11 compound treatment -0.3566 -0.232 -0.18 -0.418 -0.368 -0.34 0.203125 0.21632656063097 0.21712481585046 -0.1734 -0.3933 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N12 compound treatment 0.5012 0.626 0.48 1.5891 1.64 1.19 1.986842105 2.00004366563097 1.36884336241249 1.7508 0.9347 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N13 compound treatment 0.0751 0.2 0.15 1.2023 1.25 1.06 -0.486363636 -0.47316207536903 -0.474908065760717 0.4244 0.363 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N14 compound treatment -2.1935 -2.07 -1.58 -0.4063 -0.356 -0.33 -0.400809717 -0.38760815636903 -0.389038448761403 -1.3264 -0.7995 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N15 compound treatment 1.2449 1.37 0.94 0.8454 0.896 0.83 0.943521595 0.95672315563097 0.960253509233237 1.5734 0.9981 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N16 compound treatment 0.9406 1.07 0.81 0.6195 0.67 0.62 2.163157895 2.17635945563097 1.41045951300844 1.6418 0.9424 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N17 compound treatment -2.7329 -2.61 -1.99 -2.7769 -2.73 -2.52 -3.297752809 -3.28455124836903 -3.29667139750859 -4.5101 -0.9794 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N18 compound treatment -0.1141 0.0105 0.01 0.1786 0.229 0.21 0.48951049 0.50271205063097 0.504567081826152 0.4183 0.7643 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N19 compound treatment -3.528 -3.4 -2.6 -2.8267 -2.78 -2.57 -5.107692308 -5.09449074736903 -5.11328965869028 -5.9359 -0.9445 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N20 compound treatment 1.5245 1.65 1.01 -0.4108 -0.361 -0.33 -0.388235294 -0.37503373336903 -0.376417625547012 0.1714 0.1523 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N21 compound treatment 0.1502 0.275 0.21 0.6977 0.748 0.69 0.589090909 0.60229246963097 0.604514957272526 0.87 0.9226 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N22 compound treatment -0.3761 -0.251 -0.19 -0.2098 -0.159 -0.15 -0.322368421 -0.30916686036903 -0.31030770067668 -0.3752 -0.9533 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N23 mock treatment 0.5238 0.648 0.49 -0.205 -0.155 -0.14 -0.12972973 -0.11652816936903 -0.116958163814212 0.1355 0.2565 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 N24 mock treatment 0.3446 0.469 0.36 0.4629 0.513 0.48 -0.365671642 -0.35247008136903 -0.353770712606112 0.2769 0.3999 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O01 compound treatment 0.4 0.525 0.4 0.1548 0.205 0.19 -0.131868132 -0.11866657136903 -0.119104456618526 0.2721 0.5929 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O02 compound treatment -0.6772 -0.553 -0.42 -0.1281 -0.0778 -0.07 -0.618181818 -0.60498025736903 -0.607212663074206 -0.6356 -0.8557 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O03 compound treatment -0.3203 -0.196 -0.15 0.5683 0.619 0.57 0.702479339 0.71568089963097 0.718321795931237 0.6592 0.7082 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O04 compound treatment 0.6398 0.764 0.58 0.9815 1.03 0.96 0.598984772 0.61218633263097 0.614445329093993 1.2432 0.9735 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O05 compound treatment 3.8411 3.97 1.3 2.2069 2.26 1.33 4.33125 4.34445156063097 1.71517497318384 2.5125 0.9918 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O06 compound treatment 1.0155 1.14 0.86 1.3899 1.44 1.12 0.676056338 0.68925789863097 0.691801292810364 1.5473 0.9807 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O07 compound treatment 1.9617 2.09 1.09 1.9255 1.98 1.27 0.989304813 1.00250637363097 1.00620566946866 1.9474 0.9952 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O08 compound treatment -0.2015 -0.0768 -0.06 0.4741 0.524 0.49 0.164948454 0.17815001463097 0.178807396593761 0.3497 0.6716 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O09 compound treatment 0.4716 0.596 0.46 0.9636 1.01 0.94 0.295612009 0.30881356963097 0.30995310627912 0.9837 0.9038 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O10 compound treatment 0.0151 0.14 0.11 0.1675 0.218 0.2 0.646153846 0.65935540663097 0.661788459203466 0.5601 0.8001 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O11 compound treatment -1.5431 -1.42 -1.08 -0.5938 -0.543 -0.5 -0.307692308 -0.29449074736903 -0.295577432126988 -1.0861 -0.8832 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O12 compound treatment 0.0426 0.167 0.13 -0.0743 -0.024 -0.02 -0.639097744 -0.62589618336903 -0.628205769828391 -0.3019 -0.4706 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O13 compound treatment -0.6034 -0.479 -0.37 0.1748 0.225 0.21 -0.281481481 -0.26827992036903 -0.269269885938188 -0.246 -0.4926 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O14 compound treatment 1.2464 1.37 0.94 0.4429 0.493 0.46 0.6 0.61320156063097 0.615464303333232 1.1594 0.9584 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O15 compound treatment 0.5902 0.715 0.55 0.6389 0.689 0.64 0.058823529 0.0720250896309696 0.0722908656113415 0.7251 0.8605 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O16 compound treatment 2.419 2.54 1.16 -0.0193 0.031 0.03 1.63022508 1.64342664063097 1.26949067627624 1.4216 0.8252 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O17 compound treatment 1.6732 1.8 1.04 1.4934 1.54 1.16 1.035714286 1.04891584663097 1.03505511355007 1.8662 0.9986 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O18 compound treatment 0.9377 1.06 0.81 2.3208 2.37 1.35 1.611111111 1.62431267163097 1.26347666169979 1.9791 0.9791 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O19 compound treatment 1.3458 1.47 0.96 2.709 2.76 1.42 1.490039841 1.50324140163097 1.22344490628292 2.0813 0.9882 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O20 compound treatment -1.8698 -1.75 -1.33 -2.0043 -1.95 -1.81 -0.881656805 -0.86845524436903 -0.871659885212436 -2.3167 -0.9614 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O21 compound treatment 1.8238 1.95 1.07 -0.6939 -0.644 -0.6 0.66255144 0.67575300063097 0.678246561099303 0.665 0.4751 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O22 compound treatment -0.0181 0.107 0.08 -0.3871 -0.337 -0.31 0.044554455 0.0577560156309696 0.0579691380547715 -0.0996 -0.3043 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O23 mock treatment 0.4936 0.618 0.47 0.448 0.498 0.46 0.136363636 0.14956519663097 0.150117099266118 0.6254 0.9242 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 O24 mock treatment 0.2596 0.384 0.29 0.0694 0.12 0.11 0.125925926 0.13912748663097 0.139640873623551 0.3139 0.9148 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P01 compound treatment 2.2007 2.33 1.13 -3.0057 -2.96 -2.74 1.333333333 1.34653489363097 1.16605527244345 -0.2526 -0.0794 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P02 compound treatment -0.3532 -0.229 -0.17 -0.4539 -0.404 -0.37 -0.504201681 -0.49100012036903 -0.492811933988735 -0.601 -0.9352 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P03 compound treatment 0.4293 0.554 0.42 1.563 1.61 1.18 1.526315789 1.53951734963097 1.23580447398335 1.6379 0.9311 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P04 compound treatment 1.3661 1.49 0.97 0.9306 0.981 0.91 0.975 0.98820156063097 0.99184807103349 1.6562 0.9993 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P05 compound treatment 0.9162 1.04 0.79 -0.8808 -0.831 -0.77 -0.306666667 -0.29346510636903 -0.294548006463287 -0.1555 -0.1359 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P06 compound treatment 2.598 2.72 1.19 2.4396 2.49 1.37 1.433333333 1.44653489363097 1.20345487339204 2.1739 0.9977 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P07 compound treatment 0.6831 0.808 0.62 0.6846 0.735 0.68 -0.171428571 -0.15822701036903 -0.158810875505716 0.6571 0.7052 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P08 compound treatment 0.3869 0.512 0.39 -1.1856 -1.14 -1.05 -0.883561644 -0.87036008336903 -0.873571753158255 -0.8859 -0.6232 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P09 compound treatment -1.6237 -1.5 -1.14 0.2186 0.269 0.25 -0.120805369 -0.10760380836903 -0.108000871500886 -0.5791 -0.4925 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P10 compound treatment 1.1871 1.31 0.92 0.8098 0.86 0.8 0.727941176 0.74114273663097 0.743877588311584 1.4198 0.996 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P11 compound treatment -1.04 -0.915 -0.7 -0.5699 -0.52 -0.48 -0.923076923 -0.90987536236903 -0.913232845402914 -1.2083 -0.9695 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P12 compound treatment 1.6074 1.73 1.03 0.2174 0.268 0.25 0.317073171 0.33027473163097 0.331493460979882 0.9267 0.8378 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P13 compound treatment -1.5067 -1.38 -1.05 -1.0253 -0.975 -0.9 -1.263513514 -1.25031195336903 -1.25492566349254 -1.8547 -0.9911 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P14 compound treatment -0.4526 -0.328 -0.25 -0.5154 -0.465 -0.43 -0.318965517 -0.30576395636903 -0.306892239800301 -0.5703 -0.9748 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P15 compound treatment 1.0296 1.15 0.87 0.4064 0.457 0.42 0.795454545 0.80865610563097 0.811640084829871 1.2142 0.9624 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P16 compound treatment 0.5778 0.702 0.54 0.5379 0.588 0.54 0.394557823 0.40775938363097 0.409264035003091 0.8602 0.9923 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P17 compound treatment -1.8874 -1.76 -1.35 -1.8486 -1.8 -1.67 -2.227586207 -2.21438464636903 -2.22255583023461 -3.0212 -0.9791 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P18 compound treatment 1.381 1.51 0.97 1.2414 1.29 1.07 0.684210526 0.69741208663097 0.699985570148967 1.5846 0.9855 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P19 compound treatment 2.0575 2.18 1.11 1.0603 1.11 1.0 1.088435374 1.10163693463097 1.06075151169164 1.8306 0.9991 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P20 compound treatment 0.955 1.08 0.82 1.7577 1.81 1.23 1.61589404 1.62909560063097 1.26498902677165 1.9171 0.984 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P21 compound treatment 0.5915 0.716 0.55 1.3125 1.36 1.1 0.479674797 0.49287635763097 0.49469509465473 1.2352 0.9339 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P22 compound treatment 1.9744 2.1 1.1 1.6836 1.73 1.21 1.883435583 1.89663714363097 1.34231920642556 2.108 0.9966 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P23 mock treatment 0.6754 0.8 0.61 0.9454 0.996 0.92 0.219512195 0.23271375563097 0.233572480373497 1.0196 0.9022 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2063 P24 mock treatment 0.459 0.584 0.45 0.5291 0.579 0.54 0.191666667 0.20486822763097 0.205624201060849 0.6857 0.9431 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A01 compound treatment 0.0517 0.176 0.13 0.1986 0.249 0.23 -0.087837838 -0.0746362773690304 -0.0749116887554056 0.1675 0.6043 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A02 compound treatment 2.4 2.52 1.16 2.7914 2.84 1.43 1.29338843 1.30658999063097 1.15028673172478 2.1606 0.9947 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A03 compound treatment 7.4082 7.53 1.47 4.7306 4.78 1.63 6.154761905 6.16796346563097 1.84158627212277 2.8488 0.9957 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A04 compound treatment 4.8033 4.93 1.36 3.8681 3.92 1.56 1.568 1.58120156063097 1.24961480353148 2.4076 0.9959 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A05 compound treatment -2.3033 -2.18 -1.66 -2.6331 -2.58 -2.39 -0.006993007 0.0062085536309696 0.00623146348691587 -2.3371 -0.8024 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A06 compound treatment 0.0072 0.132 0.1 1.2 1.25 1.06 0.272251309 0.28545286963097 0.286506204193479 0.8336 0.7582 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A07 compound treatment -1.1351 -1.01 -0.77 0.2828 0.333 0.31 0.158536585 0.17173814563097 0.172371867494506 -0.1676 -0.1976 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A08 compound treatment 5.7185 5.84 1.41 2.2421 2.29 1.34 1.556016598 1.56921815863097 1.24568645911526 2.3052 0.9988 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A09 compound treatment -2.0632 -1.94 -1.48 -1.9174 -1.87 -1.73 -2.31981982 -2.30661825936903 -2.31512978962007 -3.1889 -0.9824 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A10 compound treatment -2.7462 -2.62 -2.0 -3.4931 -3.44 -3.19 -2.694444444 -2.68124288336903 -2.69113679616517 -4.5492 -0.9832 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A11 compound treatment -2.0521 -1.93 -1.47 -2.0368 -1.99 -1.84 -1.317647059 -1.30444549836903 -1.30925896382873 -2.6671 -0.9898 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A12 compound treatment -1.4224 -1.3 -0.99 -3.6446 -3.59 -3.33 -2.08994709 -2.07674552936903 -2.08440881839622 -3.6967 -0.9128 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A13 compound treatment -0.03 0.0946 0.07 -0.2516 -0.201 -0.19 -0.045751634 -0.0325500733690304 -0.0326701846761479 -0.0848 -0.4185 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A14 compound treatment 2.5065 2.63 1.18 1.7415 1.79 1.23 0.854166667 0.86736822763097 0.870568857331303 1.89 0.9897 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A15 compound treatment 2.3065 2.43 1.15 2.1583 2.21 1.32 0.946524064 0.95972562463097 0.963267057485566 1.9827 0.9919 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A16 compound treatment -0.1868 -0.0622 -0.05 0.6822 0.733 0.68 0.105263158 0.11846471863097 0.118901859034334 0.4329 0.6271 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A17 compound treatment -2.2433 -2.12 -1.62 -1.035 -0.985 -0.91 -1.46875 -1.45554843936903 -1.46091948181319 -2.3033 -0.9751 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A18 compound treatment -0.0699 0.0547 0.04 1.3716 1.42 1.12 2.4296875 2.44288906063097 1.46604520583388 1.5163 0.8221 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A19 compound treatment 0.8117 0.936 0.71 0.9874 1.04 0.96 3.923076923 3.93627848363097 1.67607887944245 1.935 0.9394 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A20 compound treatment -0.5028 -0.378 -0.29 -0.2714 -0.221 -0.2 -0.77027027 -0.75706870936903 -0.759862328640765 -0.7235 -0.8632 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A21 compound treatment -0.4302 -0.306 -0.23 -1.1979 -1.15 -1.06 0.436997319 0.45019887963097 0.451860134746504 -0.4873 -0.4136 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A22 compound treatment -1.316 -1.19 -0.91 -0.8274 -0.777 -0.72 -0.765432099 -0.75223053836903 -0.75500630456141 -1.3762 -0.9947 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A23 mock treatment 0.3056 0.43 0.33 0.3621 0.412 0.38 0.340136054 0.35333761463097 0.354641447106736 0.6148 0.9981 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 A24 mock treatment 0.1881 0.313 0.24 0.0 0.0503 0.05 -0.201438849 -0.18823728836903 -0.188931892848041 0.0556 0.1806 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B01 compound treatment 0.8608 0.985 0.75 3.7215 3.77 1.54 0.885608856 0.89881041663097 0.902127069492806 1.8451 0.952 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B02 compound treatment 0.58 0.705 0.54 0.1099 0.16 0.15 0.77593361 0.78913517063097 0.79204711665832 0.8534 0.8809 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B03 compound treatment -0.9474 -0.823 -0.63 -1.376 -1.33 -1.23 0.486486486 0.49968804663097 0.501531919108657 -0.7816 -0.5328 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B04 compound treatment -1.3759 -1.25 -0.95 -0.4137 -0.363 -0.34 -1.314685315 -1.30148375436903 -1.30628629085358 -1.4997 -0.9075 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B05 compound treatment -1.462 -1.34 -1.02 -3.1905 -3.14 -2.91 -1.941489362 -1.92828780136903 -1.93540327437259 -3.3854 -0.9303 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B06 compound treatment 0.1237 0.248 0.19 0.5108 0.561 0.52 0.165714286 0.17891584663097 0.179576054549989 0.5131 0.8824 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B07 compound treatment 0.3925 0.517 0.39 0.4945 0.545 0.5 0.256038647 0.26924020763097 0.27023371670545 0.6751 0.9712 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B08 compound treatment 1.3786 1.5 0.97 -0.2355 -0.185 -0.17 0.405 0.41820156063097 0.419744744129099 0.7044 0.6569 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B09 compound treatment 0.4965 0.621 0.47 0.6813 0.732 0.68 0.802721088 0.81592264863097 0.818933441716527 1.1376 0.9775 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B10 compound treatment -3.0623 -2.94 -2.24 -3.5651 -3.51 -3.25 -5.562211982 -5.54901042136903 -5.56948653174098 -6.3888 -0.9355 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B11 compound treatment 2.6108 2.74 1.19 1.5749 1.63 1.18 1.206896552 1.22009811263097 1.11436093576043 2.012 0.9996 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B12 compound treatment 0.5052 0.63 0.48 0.9309 0.981 0.91 2.633802817 2.64700437763097 1.50366537904918 1.6702 0.917 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B13 compound treatment -0.3333 -0.209 -0.16 2.4798 2.53 1.38 1.650306748 1.66350830863097 1.27572450585787 1.4423 0.7642 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B14 compound treatment -1.3138 -1.19 -0.91 -0.8444 -0.794 -0.74 -0.403061224 -0.38985966336903 -0.391298263928506 -1.1744 -0.9534 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B15 compound treatment 3.7725 3.9 1.3 2.7573 2.81 1.43 2.616 2.62920156063097 1.50053471644269 2.4395 0.9983 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B16 compound treatment 1.276 1.4 0.94 1.5924 1.64 1.19 2.045454545 2.05865610563097 1.38315708739774 2.0291 0.9885 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B17 compound treatment -1.6604 -1.54 -1.17 -1.5458 -1.5 -1.38 -1.875 -1.86179843936903 -1.86866856348847 -2.555 -0.981 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B18 compound treatment 1.9669 2.09 1.1 1.7491 1.8 1.23 2.197628458 2.21083001863097 1.41811372873308 2.161 0.9944 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B19 compound treatment 5.3969 5.52 1.39 1.7879 1.84 1.24 3.896296296 3.90949785663097 1.67331659965916 2.4865 0.9923 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B20 compound treatment 4.5344 4.66 1.35 3.668 3.72 1.54 3.785714286 3.79891584663097 1.66162618157384 2.6256 0.9964 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B21 compound treatment 1.198 1.32 0.92 0.9256 0.976 0.9 1.329457364 1.34265892463097 1.16454683598667 1.7264 0.993 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B22 compound treatment 2.1981 2.32 1.13 2.8368 2.89 1.44 2.63583815 2.64903971063097 1.50402156239207 2.3519 0.993 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B23 mock treatment 0.3427 0.467 0.36 0.4724 0.523 0.48 0.422077922 0.43527948263097 0.436885684467368 0.7376 0.9925 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 B24 mock treatment 0.2832 0.408 0.31 0.2193 0.27 0.25 -0.018018018 -0.0048164573690304 -0.00483423032406221 0.321 0.8046 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C01 compound treatment 0.1579 0.283 0.22 0.4146 0.465 0.43 -0.014814815 -0.0016132543690304 -0.00161920735379884 0.3721 0.7728 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C02 compound treatment 0.5668 0.691 0.53 1.5778 1.63 1.18 0.892405063 0.90560662363097 0.908948354817422 1.5123 0.9558 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C03 compound treatment 0.1938 0.318 0.24 -0.3636 -0.313 -0.29 0.448275862 0.46147742263097 0.463180296102529 0.2402 0.4016 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C04 compound treatment 1.5 1.62 1.0 1.8387 1.89 1.25 1.170854271 1.18405583163097 1.09861838238923 1.9353 0.9958 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C05 compound treatment 1.5827 1.71 1.02 0.5284 0.579 0.54 0.629955947 0.64315750763097 0.645530789191604 1.2711 0.9623 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C06 compound treatment -0.2757 -0.151 -0.12 -0.023 0.0273 0.03 0.020833333 0.0340348936309696 0.0341604839949382 -0.0322 -0.2622 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C07 compound treatment -2.484 -2.36 -1.8 -5.0 -4.95 -4.58 -0.909859155 -0.89665759436903 -0.899966303215106 -4.2052 -0.8401 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C08 compound treatment 1.5828 1.71 1.02 1.2317 1.28 1.07 0.642228739 0.65543029963097 0.657848868373368 1.5859 0.9805 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C09 compound treatment 0.7787 0.903 0.69 0.6975 0.748 0.69 1.05 1.06320156063097 1.04213809871905 1.3995 0.9796 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C10 compound treatment -3.3467 -3.22 -2.46 -2.7834 -2.73 -2.53 -1.085714286 -1.07251272536903 -1.07647034794898 -3.5022 -0.9494 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C11 compound treatment -0.7218 -0.597 -0.46 -1.6 -1.55 -1.43 -2.683098592 -2.66989703136903 -2.67974907743575 -2.6387 -0.8585 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C12 compound treatment -0.8684 -0.744 -0.57 0.7706 0.821 0.76 0.338842975 0.35204453563097 0.353343596584192 0.3152 0.3114 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C13 compound treatment 0.0913 0.216 0.16 -0.5161 -0.466 -0.43 0.072649573 0.0858511336309696 0.0861679283663003 -0.1041 -0.2217 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C14 compound treatment 0.584 0.709 0.54 0.4226 0.473 0.44 0.611979167 0.62518072763097 0.627487674024887 0.9273 0.9897 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C15 compound treatment 0.1349 0.26 0.2 0.3684 0.419 0.39 0.359504132 0.37270569263097 0.374080994228742 0.5542 0.9655 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C16 compound treatment 1.0855 1.21 0.89 1.2691 1.32 1.08 1.534161491 1.54736305163097 1.23843530163142 1.8522 0.9911 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C17 compound treatment 1.3137 1.44 0.95 2.7692 2.82 1.43 2.27607362 2.28927518063097 1.43499441343146 2.2037 0.9848 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C18 compound treatment -0.995 -0.87 -0.66 -2.7823 -2.73 -2.53 -0.76344086 -0.75023929936903 -0.753007717795512 -2.2787 -0.8373 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C19 compound treatment 8.6215 8.75 1.5 2.64 2.69 1.41 3.74375 3.75695156063097 1.6570657070364 2.6344 0.9977 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C20 compound treatment 0.9216 1.05 0.8 0.716 0.766 0.71 0.71875 0.73195156063097 0.734652496438314 1.2948 0.9988 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C21 compound treatment 0.1246 0.249 0.19 0.8222 0.872 0.81 0.858433735 0.87163529563097 0.874851671013632 1.0814 0.8967 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C22 compound treatment 2.2242 2.35 1.14 1.9419 1.99 1.28 0.784313725 0.79751528563097 0.800458154678217 1.8551 0.9831 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C23 mock treatment 0.1935 0.318 0.24 -2.4892 -2.44 -2.26 0.271186441 0.28438800163097 0.285437406780297 -0.9989 -0.4363 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 C24 mock treatment 0.0653 0.19 0.14 -0.6638 -0.613 -0.57 -0.054263566 -0.0410620053690304 -0.041213526106997 -0.2681 -0.4561 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D01 compound treatment 0.4149 0.54 0.41 0.2632 0.313 0.29 0.954545455 0.96774701563097 0.971318047796971 0.9661 0.8829 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D02 compound treatment 0.7527 0.877 0.67 0.5755 0.626 0.58 0.480314961 0.49351652163097 0.495337620890106 1.0071 0.9926 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D03 compound treatment -2.8117 -2.69 -2.05 -3.1863 -3.14 -2.9 -1.149253731 -1.13605217036903 -1.14024425650013 -3.5187 -0.9425 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D04 compound treatment -0.9277 -0.803 -0.61 -0.6316 -0.581 -0.54 -0.978873239 -0.96567167836903 -0.969235052442578 -1.2241 -0.9664 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D05 compound treatment 1.3643 1.49 0.97 1.0761 1.13 1.01 1.424657534 1.43785909463097 1.20032157079003 1.8329 0.9954 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D06 compound treatment 3.1667 3.29 1.25 0.8841 0.934 0.87 1.331288344 1.34448990463097 1.16525998082162 1.893 0.9889 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D07 compound treatment -0.9197 -0.795 -0.61 -5.3708 -5.32 -4.93 -4.089041096 -4.07583953536903 -4.09087957563696 -5.5565 -0.8638 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D08 compound treatment -2.1875 -2.06 -1.57 -1.4286 -1.38 -1.28 -2.489690722 -2.47648916136903 -2.48562752326647 -3.0808 -0.9606 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D09 compound treatment -0.6547 -0.53 -0.4 0.088 0.138 0.13 -0.261538462 -0.24833690136903 -0.249253276256754 -0.3035 -0.6168 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D10 compound treatment -1.5648 -1.44 -1.1 -1.8377 -1.79 -1.66 -2.20441989 -2.19121832936903 -2.19930402843141 -2.8598 -0.9649 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D11 compound treatment -3.3707 -3.25 -2.48 -2.142 -2.09 -1.94 -1.709923664 -1.69672210336903 -1.70298308801691 -3.5316 -0.9876 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D12 compound treatment 4.0938 4.22 1.32 1.9161 1.97 1.27 0.5 0.51320156063097 0.515095298613164 1.7941 0.9421 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D13 compound treatment 2.3125 2.44 1.15 2.7803 2.83 1.43 2.863387978 2.87658953863097 1.54173514635239 2.3786 0.9929 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D14 compound treatment -2.6441 -2.52 -1.92 -0.9906 -0.94 -0.87 -2.274509804 -2.26130824336903 -2.26965257752236 -2.9231 -0.9431 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D15 compound treatment -3.4298 -3.31 -2.52 -0.2836 -0.233 -0.22 -0.248 -0.23479843936903 -0.23566485669295 -1.7169 -0.6753 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D16 compound treatment 2.7295 2.85 1.2 2.1803 2.23 1.33 1.487012987 1.50021454763097 1.22239883374635 2.1662 0.9991 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D17 compound treatment 0.3733 0.498 0.38 0.3218 0.372 0.34 0.143564356 0.15676591663097 0.157344390262797 0.5092 0.949 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D18 compound treatment 4.847 4.97 1.37 2.0552 2.11 1.3 6.198529412 6.21173097263097 1.84393984460894 2.6051 0.9873 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D19 compound treatment 1.2821 1.41 0.95 0.0289 0.0792 0.07 1.337142857 1.35034441763097 1.1675334018299 1.2626 0.8392 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D20 compound treatment -2.9899 -2.87 -2.19 -4.4474 -4.4 -4.07 -4.746376812 -4.73317525136903 -4.7506408914557 -6.3559 -0.959 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D21 compound treatment -0.4755 -0.351 -0.27 0.0647 0.115 0.11 0.45112782 0.46432938063097 0.466042777962163 0.176 0.3212 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D22 compound treatment -1.1082 -0.984 -0.75 0.4565 0.507 0.47 -0.486338798 -0.47313723736903 -0.474883136107324 -0.4366 -0.4346 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D23 mock treatment 0.4238 0.548 0.42 0.0611 0.111 0.1 0.09352518 0.10672674063097 0.107120567341473 0.363 0.8173 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 D24 mock treatment 0.1949 0.32 0.24 -0.5285 -0.478 -0.44 -0.452991453 -0.43978989236903 -0.441412737830257 -0.3697 -0.5509 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E01 compound treatment -2.1483 -2.02 -1.54 -1.6183 -1.57 -1.45 -2.328828829 -2.31562726836903 -2.32417204228851 -3.0717 -0.9765 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E02 compound treatment 2.7863 2.91 1.21 1.7061 1.76 1.22 2.672316384 2.68551794463097 1.51034578873022 2.2734 0.9944 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E03 compound treatment 0.0577 0.182 0.14 -0.1577 -0.107 -0.1 -0.090909091 -0.0777075303690304 -0.0779942748239409 -0.0221 -0.1175 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E04 compound treatment -2.8022 -2.68 -2.04 -1.3498 -1.3 -1.2 1.815384615 1.82858617563097 1.32390969889796 -1.11 -0.4087 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E05 compound treatment 0.4682 0.593 0.45 0.5444 0.595 0.55 0.923469388 0.93667094863097 0.940127308642929 1.1219 0.951 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E06 compound treatment 2.8026 2.93 1.21 2.4278 2.48 1.37 2.966666667 2.97986822763097 1.55758344593582 2.3909 0.9948 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E07 compound treatment 0.5821 0.707 0.54 1.3947 1.45 1.13 0.824786325 0.83798788563097 0.841080100482551 1.4472 0.9613 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E08 compound treatment 1.3147 1.44 0.95 1.0294 1.08 0.99 1.15060241 1.16380397063097 1.08956075911123 1.7496 0.9984 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E09 compound treatment 2.8817 3.01 1.22 1.2295 1.28 1.07 2.193069307 2.20627086763097 1.41710985501007 2.1388 0.9934 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E10 compound treatment -0.738 -0.613 -0.47 -0.615 -0.565 -0.52 -0.53814433 -0.52494276936903 -0.526879832965661 -0.8763 -0.9986 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E11 compound treatment -2.4873 -2.36 -1.8 -1.7213 -1.67 -1.55 -3.602836879 -3.58963531836903 -3.60288124212706 -4.0144 -0.9302 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E12 compound treatment -2.4762 -2.35 -1.79 -1.4286 -1.38 -1.28 -1.860294118 -1.84709255736903 -1.85390841608976 -2.8432 -0.9877 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E13 compound treatment 0.5922 0.717 0.55 0.3849 0.435 0.4 -0.845238095 -0.83203653436903 -0.835106788453548 0.0664 0.0616 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E14 compound treatment 0.1751 0.3 0.23 -0.0345 0.0158 0.01 0.126213592 0.13941515263097 0.139929601124669 0.2213 0.8241 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E15 compound treatment 0.585 0.71 0.54 0.326 0.376 0.35 0.177474403 0.19067596363097 0.191379566936804 0.6243 0.9293 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E16 compound treatment -0.0354 0.0892 0.07 -0.0481 0.00219 0.0 -0.731034483 -0.71783292236903 -0.720481759734779 -0.3755 -0.5188 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E17 compound treatment -4.0751 -3.95 -3.01 -4.9727 -4.92 -4.56 -5.423357664 -5.41015610336903 -5.43011983475354 -7.5071 -0.9745 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E18 compound treatment 4.0756 4.2 1.32 3.8919 3.94 1.56 7.495652174 7.50885373463097 1.90427916666094 2.7616 0.9889 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E19 compound treatment -0.7036 -0.579 -0.44 -0.6135 -0.563 -0.52 0.160714286 0.17391584663097 0.174557604313985 -0.4554 -0.6455 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E20 compound treatment 0.6966 0.821 0.63 0.1814 0.232 0.21 0.54 0.55320156063097 0.555242900501191 0.8062 0.9328 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E21 compound treatment -1.7143 -1.59 -1.21 -1.8083 -1.76 -1.63 -2.293333333 -2.28013177236903 -2.28854556623286 -2.9615 -0.9681 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E22 compound treatment 1.0593 1.18 0.88 0.2657 0.316 0.29 0.747747748 0.76094930863097 0.763757247497147 1.1171 0.9307 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E23 mock treatment 0.2889 0.414 0.32 0.25 0.3 0.28 0.197080292 0.21028185263097 0.211057802592626 0.4646 0.9873 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 E24 mock treatment 0.0254 0.15 0.11 -0.2049 -0.155 -0.14 -0.035211268 -0.0220097073690304 -0.0220909242280954 -0.0293 -0.1586 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F01 compound treatment -3.8051 -3.68 -2.81 -3.0192 -2.97 -2.75 -1.425531915 -1.41233035436903 -1.41754192003961 -4.0272 -0.9639 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F02 compound treatment 0.5759 0.7 0.53 1.4733 1.52 1.15 0.113989637 0.12719119763097 0.12766053915374 1.0471 0.8207 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F03 compound treatment 2.0321 2.16 1.11 2.1925 2.24 1.33 0.734375 0.74757656063097 0.750335153425824 1.8394 0.9757 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F04 compound treatment -1.5802 -1.46 -1.11 1.1342 1.18 1.03 0.316455696 0.32965725663097 0.330873707467987 0.1448 0.0934 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F05 compound treatment 2.0182 2.14 1.1 0.555 0.605 0.56 2.187192118 2.20039367863097 1.41581197320063 1.7785 0.9456 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F06 compound treatment -1.982 -1.86 -1.42 -1.9297 -1.88 -1.74 -2.101265823 -2.08806426236903 -2.09576931805524 -3.033 -0.9877 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F07 compound treatment 2.9806 3.11 1.23 2.004 2.05 1.29 3.487341772 3.50054333263097 1.62759060013705 2.3946 0.9921 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F08 compound treatment -0.4026 -0.278 -0.21 -0.9027 -0.852 -0.79 -0.594684385 -0.58148282436903 -0.583628523437341 -0.9151 -0.9112 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F09 compound treatment 0.5622 0.687 0.52 0.6667 0.717 0.66 0.520295203 0.53349676363097 0.535465391870181 0.9951 0.994 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F10 compound treatment 2.5962 2.72 1.19 2.5396 2.59 1.39 2.651315789 2.66451734963097 1.50671861412681 2.3585 0.9953 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F11 compound treatment 0.8038 0.928 0.71 0.878 0.928 0.86 0.228476821 0.24167838163097 0.242570186266573 1.0454 0.917 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F12 compound treatment -0.2828 -0.158 -0.12 0.0635 0.114 0.11 0.754545455 0.76774701563097 0.770580038356834 0.4361 0.5541 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F13 compound treatment -2.8977 -2.77 -2.12 -1.2379 -1.19 -1.1 -0.241042345 -0.22784078436903 -0.228681527617593 -1.9886 -0.8301 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F14 compound treatment -5.4571 -5.33 -4.07 -3.1351 -3.08 -2.86 -1.865 -1.85179843936903 -1.85863166301646 -5.0716 -0.9555 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F15 compound treatment 0.8776 1.0 0.76 0.8588 0.909 0.84 0.532051282 0.54525284263097 0.547264851356586 1.2436 0.9852 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F16 compound treatment -0.8829 -0.758 -0.58 -0.1375 -0.0872 -0.08 0.125827815 0.13902937563097 0.13954240058933 -0.3001 -0.4996 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F17 compound treatment -6.4239 -6.3 -4.81 -8.867 -8.82 -8.16 -4.966850829 -4.95364926836903 -4.97192846798496 -10.3593 -0.9682 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F18 compound treatment -3.8229 -3.7 -2.82 -3.4537 -3.4 -3.15 1.044444444 1.05764600463097 1.03939443363447 -2.8488 -0.654 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F19 compound treatment 0.6636 0.788 0.6 -0.5 -0.45 -0.42 0.5 0.51320156063097 0.515095298613164 0.4043 0.4518 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F20 compound treatment 1.2294 1.35 0.93 1.2752 1.33 1.08 1.65258216 1.66578372063097 1.2764254583128 1.9009 0.9918 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F21 compound treatment 0.5714 0.696 0.53 -0.1656 -0.115 -0.11 0.300613497 0.31381505763097 0.314973050005914 0.4269 0.6812 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F22 compound treatment 3.9586 4.08 1.31 3.1602 3.21 1.48 3.28959276 3.30279432063097 1.60276426835116 2.5377 0.9967 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F23 mock treatment 0.2105 0.335 0.26 0.0154 0.0657 0.06 0.399267399 0.41246895963097 0.413990989560826 0.4218 0.8601 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 F24 mock treatment 0.0069 0.132 0.1 -0.1522 -0.102 -0.09 0.082644628 0.0958461886309696 0.0961998655910238 0.059 0.3514 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G01 compound treatment -0.0442 0.0804 0.06 0.2229 0.273 0.25 -0.047619048 -0.0344174873690304 -0.0345444895219511 0.1615 0.6152 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G02 compound treatment -1.0535 -0.929 -0.71 -0.6873 -0.637 -0.59 -1.234567901 -1.22136634036903 -1.22587323981432 -1.4575 -0.9502 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G03 compound treatment -2.8483 -2.72 -2.08 -3.7083 -3.66 -3.39 -4.237179487 -4.22397792636903 -4.23956460429199 -5.6033 -0.9643 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G04 compound treatment -0.4306 -0.306 -0.23 -0.9133 -0.863 -0.8 -1.172413793 -1.15921223236903 -1.16348978022208 -1.2679 -0.8862 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G05 compound treatment -1.3179 -1.19 -0.91 -2.3016 -2.25 -2.08 -3.025104603 -3.01190304236903 -3.02301710675926 -3.4746 -0.9184 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G06 compound treatment 0.1365 0.261 0.2 0.31 0.36 0.33 0.081272085 0.0944736456309696 0.0948222578425688 0.3624 0.906 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G07 compound treatment 0.1904 0.315 0.24 -0.0714 -0.0211 -0.02 0.462857143 0.47605870363097 0.477815382717665 0.4034 0.7536 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G08 compound treatment -2.7727 -2.65 -2.02 -2.1765 -2.13 -1.97 -3.751851852 -3.73865029136903 -3.75244608741104 -4.4698 -0.9521 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G09 compound treatment 0.3526 0.477 0.36 0.58 0.63 0.58 0.182795699 0.19599725963097 0.196720498770213 0.6608 0.9235 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G10 compound treatment -1.4611 -1.34 -1.02 -0.4696 -0.419 -0.39 -0.789215686 -0.77601412536903 -0.778877654120041 -1.2627 -0.9418 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G11 compound treatment 1.9467 2.07 1.09 1.8271 1.88 1.25 1.78125 1.79445156063097 1.31437008583198 2.1103 0.9971 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G12 compound treatment 0.0348 0.159 0.12 -0.1204 -0.0701 -0.06 -0.169230769 -0.15602920836903 -0.156604963512598 -0.0576 -0.2762 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G13 compound treatment -0.3258 -0.201 -0.15 0.3203 0.371 0.34 0.168918919 0.18212047963097 0.18279251279702 0.2151 0.5144 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G14 compound treatment 2.1182 2.24 1.12 2.12 2.17 1.31 1.733333333 1.74653489363097 1.30061660774933 2.1567 0.9975 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G15 compound treatment 0.2008 0.325 0.25 0.4276 0.478 0.44 0.214285714 0.22748727463097 0.228326713411913 0.5307 0.9537 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G16 compound treatment -2.3555 -2.23 -1.7 -1.2303 -1.18 -1.09 -1.34751773 -1.33431616936903 -1.33923985901464 -2.3869 -0.9839 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G17 compound treatment 0.0891 0.214 0.16 -0.0682 -0.0179 -0.02 -0.198675497 -0.18547393636903 -0.186158343948729 -0.0229 -0.0921 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G18 compound treatment -0.7707 -0.646 -0.49 -0.7487 -0.698 -0.65 -0.466292135 -0.45309057436903 -0.454762499974638 -0.9206 -0.988 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G19 compound treatment 0.7805 0.905 0.69 0.2294 0.28 0.26 1.292682927 1.30588448763097 1.15000372343902 1.2123 0.8873 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G20 compound treatment -1.1632 -1.04 -0.79 -3.1273 -3.08 -2.85 -1.025 -1.01179843936903 -1.01553202336788 -2.6888 -0.8599 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G21 compound treatment 0.1011 0.226 0.17 0.4769 0.527 0.49 0.196347032 0.20954859263097 0.210321836828615 0.5027 0.8997 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G22 compound treatment -2.9254 -2.8 -2.14 -5.3272 -5.28 -4.89 -1.070921986 -1.05772042536903 -1.06162346366377 -4.6679 -0.8584 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G23 mock treatment 0.05 0.175 0.13 0.1615 0.212 0.2 0.0 0.0132015606309696 0.0132502750128206 0.1979 0.833 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 G24 mock treatment 0.078 0.203 0.15 -0.045 0.00527 0.0 -0.007407407 0.0057941536309696 0.00581553433135591 0.0955 0.6165 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H01 compound treatment -1.868 -1.74 -1.33 -0.6904 -0.64 -0.59 -0.297560976 -0.28435941536903 -0.285408715033702 -1.275 -0.8591 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H02 compound treatment -2.6371 -2.51 -1.92 -2.2579 -2.21 -2.04 -2.497652582 -2.48445102136903 -2.49361876290568 -3.7268 -0.9935 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H03 compound treatment -1.0 -0.875 -0.67 -1.2287 -1.18 -1.09 -1.453900709 -1.44069914836903 -1.4460153962285 -1.8505 -0.9584 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H04 compound treatment 0.7385 0.863 0.66 0.3596 0.41 0.38 0.43125 0.44445156063097 0.446091607868117 0.857 0.9723 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H05 compound treatment 0.6942 0.819 0.62 0.829 0.879 0.81 0.272251309 0.28545286963097 0.286506204193479 0.9963 0.9349 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H06 compound treatment -0.6344 -0.51 -0.39 -0.1212 -0.0709 -0.07 -0.536764706 -0.52356314536903 -0.525495118087982 -0.5659 -0.8612 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H07 compound treatment 0.7519 0.877 0.67 0.9355 0.986 0.91 1.407643312 1.42084487263097 1.19411717256657 1.6026 0.9741 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H08 compound treatment -1.4983 -1.37 -1.05 -1.9024 -1.85 -1.72 -1.009950249 -0.996748688369031 -1.00042673807633 -2.173 -0.9678 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H09 compound treatment -1.332 -1.21 -0.92 -0.4167 -0.366 -0.34 -0.710144928 -0.69694336736903 -0.699515121290827 -1.1317 -0.9387 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H10 compound treatment 1.3348 1.46 0.96 1.0959 1.15 1.01 0.816091954 0.82929351463097 0.832353646843181 1.6209 0.9967 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H11 compound treatment 3.9712 4.1 1.31 2.9603 3.01 1.45 1.648829431 1.66203099163097 1.2752688272728 2.3343 0.9984 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H12 compound treatment 1.7163 1.84 1.05 1.115 1.17 1.02 0.355072464 0.36827402463097 0.369632973164645 1.4093 0.9329 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H13 compound treatment -2.0362 -1.91 -1.46 -2.233 -2.18 -2.02 -1.865771812 -1.85257025136903 -1.85940632303917 -3.0826 -0.9913 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H14 compound treatment -0.5244 -0.4 -0.31 0.1655 0.216 0.2 0.059259259 0.0724608196309696 0.0727282034756083 -0.0187 -0.0503 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H15 compound treatment -0.1485 -0.0239 -0.02 -0.2143 -0.164 -0.15 -0.307142857 -0.29394129636903 -0.295025953626863 -0.2685 -0.808 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H16 compound treatment 3.2611 3.39 1.26 1.3487 1.4 1.11 3.624161074 3.63736263463097 1.64367409695988 2.316 0.9862 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H17 compound treatment 1.4104 1.54 0.98 0.7784 0.829 0.77 0.301136364 0.31433792463097 0.315497846409824 1.1909 0.9276 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H18 compound treatment 1.5503 1.67 1.01 1.1623 1.21 1.04 0.394736842 0.40793840263097 0.40944371459165 1.4228 0.9424 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H19 compound treatment -0.1526 -0.028 -0.02 -0.1447 -0.0943 -0.09 -0.021857923 -0.0086563623690304 -0.00868830475475837 -0.0678 -0.7502 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H20 compound treatment 0.7909 0.916 0.7 0.495 0.545 0.5 0.323232323 0.33643388363097 0.337675340541478 0.8899 0.9612 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H21 compound treatment -0.4464 -0.322 -0.25 1.7007 1.75 1.22 1.398734177 1.41193573763097 1.19083642295661 1.2483 0.7257 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H22 compound treatment -3.5743 -3.45 -2.63 -4.1345 -4.08 -3.78 -3.438931298 -3.42572973736903 -3.43837084179672 -5.6884 -0.9894 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H23 mock treatment -0.0145 0.11 0.08 -0.2033 -0.153 -0.14 0.286307054 0.29950861463097 0.30061381555597 0.1403 0.4094 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 H24 mock treatment 0.3675 0.492 0.38 0.4844 0.535 0.5 0.283464567 0.29666612763097 0.297760839644773 0.6746 0.979 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I01 compound treatment 0.2155 0.34 0.26 -0.0728 -0.0225 -0.02 -0.706896552 -0.69369499136903 -0.696254758630062 -0.2641 -0.3553 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I02 compound treatment -0.1538 -0.0292 -0.02 0.0993 0.15 0.14 -0.211267606 -0.19806604536903 -0.198796918425295 -0.0477 -0.1959 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I03 compound treatment 1.766 1.89 1.06 1.1067 1.16 1.02 0.218446602 0.23164816263097 0.23250295528503 1.3338 0.8966 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I04 compound treatment -3.4292 -3.3 -2.52 -2.3011 -2.25 -2.08 -3.005263158 -2.99206159736903 -3.00310244589068 -4.393 -0.9892 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I05 compound treatment 1.1037 1.23 0.89 0.33 0.38 0.35 -0.25 -0.23679843936903 -0.237672236787351 0.5817 0.5882 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I06 compound treatment 0.9425 1.07 0.81 0.8509 0.901 0.83 2.262857143 2.27605870363097 1.43220120139132 1.7789 0.9632 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I07 compound treatment -1.1963 -1.07 -0.82 -2.1135 -2.06 -1.91 -0.285714286 -0.27251272536903 -0.27351831018843 -1.733 -0.8268 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I08 compound treatment 0.4152 0.54 0.41 0.8649 0.915 0.85 0.393442623 0.40664418363097 0.408144719862452 0.9628 0.9376 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I09 compound treatment 0.5132 0.638 0.49 0.1617 0.212 0.2 0.578651685 0.59185324563097 0.594037212043227 0.7373 0.9302 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I10 compound treatment 1.9204 2.05 1.09 0.5844 0.635 0.59 0.695402299 0.70860385963097 0.711218641319596 1.3776 0.9661 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I11 compound treatment -2.9936 -2.87 -2.19 -3.9333 -3.88 -3.6 -3.633333333 -3.62013177236903 -3.63349022948178 -5.4377 -0.9778 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I12 compound treatment 3.1939 3.32 1.25 2.2212 2.27 1.33 3.174825175 3.18802673563097 1.58741262169078 2.4094 0.9948 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I13 compound treatment 1.6859 1.81 1.04 2.5859 2.64 1.4 1.714285714 1.72748727463097 1.29502770547252 2.1572 0.9928 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I14 compound treatment 1.4943 1.62 1.0 1.5759 1.63 1.18 1.170542636 1.18374419663097 1.09848017829391 1.8942 0.9977 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I15 compound treatment -3.3818 -3.26 -2.49 -3.7407 -3.69 -3.42 -2.246376812 -2.23317525136903 -2.24141577345399 -4.702 -0.983 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I16 compound treatment 0.6181 0.743 0.57 0.6427 0.693 0.64 0.955773956 0.96897551663097 0.972551082023647 1.2592 0.9718 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I17 compound treatment -1.1514 -1.03 -0.78 -0.2857 -0.235 -0.22 -0.329341317 -0.31613975636903 -0.317306326992046 -0.7614 -0.8722 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I18 compound treatment 0.2629 0.388 0.3 0.3299 0.38 0.35 0.453900709 0.46710226963097 0.468825899053456 0.6447 0.9818 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I19 compound treatment -1.5463 -1.42 -1.08 -3.0066 -2.96 -2.74 -1.86407767 -1.85087610936903 -1.85770592957522 -3.2794 -0.9419 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I20 compound treatment -0.9108 -0.786 -0.6 -0.1962 -0.146 -0.14 -0.014492754 -0.0012911933690304 -0.00129595793350733 -0.4251 -0.6913 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I21 compound treatment 0.1773 0.302 0.23 0.1328 0.183 0.17 0.304081633 0.31728319363097 0.318453983591452 0.4148 0.9689 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I22 compound treatment 0.7167 0.841 0.64 1.1333 1.18 1.03 0.573964497 0.58716605763097 0.589332728098269 1.3058 0.9676 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I23 mock treatment -0.1232 0.00142 0.0 -1.0514 -1.0 -0.93 -1.455223881 -1.44202232036903 -1.44734345079564 -1.3702 -0.7972 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 I24 mock treatment 0.25 0.375 0.29 -0.15 -0.0997 -0.09 0.066115702 0.0793172626309696 0.0796099470739071 0.1577 0.5075 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J01 compound treatment 1.0 1.12 0.86 0.5612 0.611 0.57 0.764397906 0.77759946663097 0.780468845366066 1.273 0.9862 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J02 compound treatment -2.138 -2.01 -1.54 -0.9799 -0.93 -0.86 -0.775075988 -0.76187442736903 -0.764685779967018 -1.8255 -0.9508 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J03 compound treatment -3.4 -3.28 -2.5 -3.8855 -3.84 -3.55 -3.298611111 -3.28540955036903 -3.29753286668348 -5.3972 -0.9898 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J04 compound treatment 0.1146 0.239 0.18 0.2208 0.271 0.25 0.087248322 0.10044988263097 0.100820547439181 0.3085 0.9454 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J05 compound treatment -2.8178 -2.69 -2.06 -2.9569 -2.91 -2.69 -3.103896104 -3.09069454336903 -3.10209935211697 -4.5314 -0.9867 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J06 compound treatment -2.775 -2.65 -2.02 -2.2006 -2.15 -1.99 -2.472081218 -2.45887965736903 -2.46795303936553 -3.7421 -0.995 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J07 compound treatment 0.3238 0.448 0.34 -0.0452 0.00507 0.0 0.094202899 0.10740445963097 0.107800787156572 0.2625 0.7316 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J08 compound treatment -2.0732 -1.95 -1.49 -2.8 -2.75 -2.55 -3.673366834 -3.66016527336903 -3.67367145599007 -4.4495 -0.9446 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J09 compound treatment -0.1638 -0.0392 -0.03 -0.596 -0.546 -0.51 -0.219512195 -0.20631063436903 -0.207071930347856 -0.4286 -0.7836 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J10 compound treatment 0.2051 0.33 0.25 -0.6107 -0.56 -0.52 -0.09039548 -0.0771939193690304 -0.0774787685751081 -0.199 -0.3421 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J11 compound treatment -1.4889 -1.36 -1.04 -1.8678 -1.82 -1.68 -0.544871795 -0.53167023436903 -0.533632122629052 -1.8808 -0.9176 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J12 compound treatment 3.1921 3.32 1.25 1.7857 1.84 1.24 0.260115607 0.27331716763097 0.274325720880286 1.5957 0.8956 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J13 compound treatment -0.7472 -0.623 -0.48 -0.1161 -0.0658 -0.06 0.206451613 0.21965317363097 0.220463704209448 -0.1822 -0.3455 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J14 compound treatment -1.1705 -1.05 -0.8 -1.0034 -0.953 -0.88 -1.28685259 -1.27365102936903 -1.2783508617846 -1.7083 -0.9782 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J15 compound treatment 0.7183 0.843 0.64 1.3333 1.38 1.11 0.765714286 0.77891584663097 0.7817900828704 1.4609 0.9746 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J16 compound treatment -0.3485 -0.224 -0.17 -0.3881 -0.338 -0.31 -0.142045455 -0.12884389436903 -0.129319334420772 -0.3539 -0.9334 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J17 compound treatment 1.5966 1.72 1.02 -0.0762 -0.0259 -0.02 0.205128205 0.21832976563097 0.219135412771463 0.7035 0.672 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J18 compound treatment 1.6 1.72 1.02 1.2424 1.29 1.07 1.470930233 1.48413179363097 1.21680163622755 1.9131 0.9973 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J19 compound treatment -0.2115 -0.0869 -0.07 -1.3689 -1.32 -1.22 -1.696428571 -1.68322701036903 -1.68943819748676 -1.7186 -0.8241 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J20 compound treatment 1.2473 1.37 0.94 1.6358 1.69 1.2 0.28680203 0.30000359063097 0.301110618040773 1.4068 0.9071 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J21 compound treatment 1.3297 1.45 0.96 1.6026 1.65 1.19 -0.074074074 -0.0608725133690304 -0.0610971358165865 1.2053 0.7881 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J22 compound treatment 2.903 3.03 1.22 2.442 2.49 1.38 1.917159763 1.93036132363097 1.35115536725467 2.2795 0.9987 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J23 mock treatment 0.4056 0.53 0.4 0.6148 0.665 0.62 -0.014705882 -0.0015043213690304 -0.00150987238588712 0.5883 0.7984 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 J24 mock treatment 0.1787 0.303 0.23 -0.025 0.0253 0.02 0.014084507 0.0272860676309696 0.027386754508449 0.163 0.6957 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K01 compound treatment 0.0838 0.208 0.16 -0.1833 -0.133 -0.12 -0.444444444 -0.43124288336903 -0.432834189963622 -0.2291 -0.4801 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K02 compound treatment 0.3345 0.459 0.35 0.3182 0.368 0.34 0.469273743 0.48247530363097 0.484255660274533 0.6789 0.9864 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K03 compound treatment 1.6707 1.8 1.04 2.207 2.26 1.33 1.613636364 1.62683792463097 1.264275772957 2.099 0.9947 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K04 compound treatment 1.3932 1.52 0.98 0.873 0.923 0.85 1.08045977 1.09366133063097 1.05694112401648 1.667 0.9963 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K05 compound treatment 0.9964 1.12 0.86 0.0505 0.101 0.09 0.803652968 0.81685452863097 0.819868760397712 1.0212 0.8592 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K06 compound treatment 0.8 0.925 0.71 -0.0373 0.013 0.01 0.217142857 0.23034441763097 0.231194399404442 0.5478 0.7377 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K07 compound treatment 1.6682 1.79 1.04 1.0282 1.08 0.99 1.875486381 1.88868794163097 1.34020925954989 1.9423 0.9904 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K08 compound treatment -3.4033 -3.28 -2.5 -1.9029 -1.85 -1.72 -1.474683544 -1.46148198336903 -1.46687492087061 -3.2818 -0.9739 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K09 compound treatment -3.2287 -3.1 -2.37 -2.7815 -2.73 -2.53 -1.546075085 -1.53287352436903 -1.53852990002663 -3.716 -0.9801 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K10 compound treatment -1.9526 -1.83 -1.39 -2.8086 -2.76 -2.55 -0.716911765 -0.70371020436903 -0.706306928238757 -2.6878 -0.8975 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K11 compound treatment -0.5283 -0.404 -0.31 -0.9669 -0.917 -0.85 -0.364864865 -0.35166330436903 -0.352960958560901 -0.8717 -0.8991 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K12 compound treatment 0.6164 0.741 0.57 1.0 1.05 0.97 -0.374269006 -0.36106744536903 -0.362399801285073 0.6788 0.5743 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K13 compound treatment 0.0165 0.141 0.11 0.2 0.25 0.23 0.173076923 0.18627848363097 0.18696586002804 0.3039 0.9598 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K14 compound treatment 0.3856 0.51 0.39 -0.7593 -0.709 -0.66 0.474860335 0.48806189563097 0.489862867062704 0.1286 0.1418 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K15 compound treatment 0.1396 0.264 0.2 0.6933 0.744 0.69 0.330708661 0.34391022163097 0.345179266581586 0.7133 0.8958 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K16 compound treatment -0.01 0.115 0.09 -0.1494 -0.099 -0.09 -0.045454545 -0.0322529843690304 -0.0323719994037151 -0.0211 -0.1615 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K17 compound treatment 0.4053 0.53 0.4 0.3302 0.38 0.35 0.436 0.44920156063097 0.45085913559232 0.6972 0.995 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K18 compound treatment 0.5153 0.64 0.49 -0.1284 -0.0781 -0.07 0.302631579 0.31583313963097 0.316998578823749 0.4232 0.7213 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K19 compound treatment 0.163 0.288 0.22 -1.2941 -1.24 -1.15 -1.587096774 -1.57389521336903 -1.5797029609953 -1.4502 -0.7372 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K20 compound treatment 0.0185 0.143 0.11 0.6026 0.653 0.6 1.020725389 1.03392694963097 1.02752439134813 1.0054 0.8398 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K21 compound treatment 2.6337 2.76 1.19 2.1053 2.16 1.31 1.969529086 1.98273064663097 1.36451836587317 2.2329 0.9984 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K22 compound treatment 0.4321 0.557 0.42 -0.0198 0.0305 0.03 0.099415205 0.11261676563097 0.113032326811737 0.3269 0.7419 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K23 mock treatment 0.3456 0.47 0.36 0.3287 0.379 0.35 0.128378378 0.14157993863097 0.142102375287188 0.4919 0.9428 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 K24 mock treatment 0.3093 0.434 0.33 0.3533 0.404 0.37 0.122994652 0.13619621263097 0.136698783084133 0.4859 0.9385 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L01 compound treatment 0.7759 0.901 0.69 0.1749 0.225 0.21 0.692810458 0.70601201863097 0.70861723630397 0.9262 0.9181 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L02 compound treatment -0.866 -0.741 -0.57 -0.6387 -0.588 -0.54 -0.774011299 -0.76080973836903 -0.763617162214354 -1.0821 -0.9878 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L03 compound treatment 0.278 0.403 0.31 0.1595 0.21 0.19 0.277372263 0.29057382363097 0.291646054755452 0.458 0.9826 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L04 compound treatment 0.1963 0.321 0.24 0.2654 0.316 0.29 -0.180555556 -0.16735399536903 -0.167971539511166 0.2132 0.5117 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L05 compound treatment 2.8091 2.93 1.21 2.0995 2.15 1.31 1.514285714 1.52748727463097 1.23174160537872 2.1673 0.9994 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L06 compound treatment 3.209 3.33 1.25 2.7784 2.83 1.43 2.253424658 2.26662621863097 1.43019531336172 2.3735 0.9981 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L07 compound treatment -0.8353 -0.711 -0.54 -4.8272 -4.78 -4.42 -0.971774194 -0.95857263336903 -0.962109811631448 -3.4224 -0.7507 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L08 compound treatment -3.0711 -2.95 -2.25 -3.6684 -3.62 -3.35 -3.732620321 -3.71941876036903 -3.73314359115391 -5.3878 -0.9801 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L09 compound treatment 0.5672 0.692 0.53 1.732 1.78 1.23 1.754807692 1.76800925263097 1.30683378226967 1.7666 0.946 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L10 compound treatment -1.9744 -1.85 -1.41 -2.6234 -2.57 -2.38 -2.582417582 -2.56921602136903 -2.57869654975664 -3.6793 -0.9723 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L11 compound treatment -0.8627 -0.738 -0.56 0.0965 0.147 0.14 0.184 0.19720156063097 0.197929243697747 -0.1324 -0.2163 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L12 compound treatment 0.3544 0.479 0.37 0.7794 0.83 0.77 -0.215909091 -0.20270753036903 -0.203455530724027 0.5372 0.614 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L13 compound treatment 2.7402 2.86 1.2 2.5536 2.6 1.39 2.112426036 2.12562759663097 1.39891876076599 2.3075 0.9977 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L14 compound treatment -5.974 -5.85 -4.46 -6.8 -6.75 -6.25 -4.674285714 -4.66108415336903 -4.67828377390133 -8.8865 -0.9882 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L15 compound treatment -0.6108 -0.486 -0.37 1.8231 1.87 1.25 -1.087591241 -1.07438968036903 -1.07835422900152 -0.1162 -0.0687 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L16 compound treatment -7.9096 -7.78 -5.94 -3.7367 -3.69 -3.41 -3.786407767 -3.77320620636903 -3.78712951536845 -7.5871 -0.9692 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L17 compound treatment 0.0057 0.13 0.1 -0.095 -0.0447 -0.04 0.069400631 0.0826021916309696 0.082906997616968 0.0814 0.5988 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L18 compound treatment 0.6306 0.755 0.58 -0.0214 0.0289 0.03 -0.006369427 0.0068321336309696 0.00685734452654927 0.3521 0.6103 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L19 compound treatment -0.3669 -0.242 -0.18 -0.6615 -0.611 -0.57 -0.595918367 -0.58271680636903 -0.584867058889165 -0.7711 -0.924 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L20 compound treatment 2.9013 3.03 1.22 0.858 0.908 0.84 1.891509434 1.90471099463097 1.34445154420166 1.9671 0.9827 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L21 compound treatment 0.1071 0.232 0.18 0.3986 0.449 0.42 -0.918968692 -0.90576713136903 -0.909109454836612 -0.1828 -0.1801 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L22 compound treatment 0.1078 0.232 0.18 -3.6051 -3.55 -3.29 -2.034852547 -2.02165098636903 -2.02911097393205 -2.9695 -0.7671 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L23 mock treatment 0.2374 0.362 0.28 0.2222 0.273 0.25 0.1 0.11320156063097 0.113619279732889 0.3708 0.9482 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 L24 mock treatment 0.3312 0.456 0.35 0.4195 0.47 0.44 0.171597633 0.18479919363097 0.185481111378117 0.5591 0.9523 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M01 compound treatment 1.6017 1.73 1.02 1.0299 1.08 0.99 1.145539906 1.15874146663097 1.08727206810797 1.7885 0.9992 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M02 compound treatment 4.4611 4.59 1.35 3.2229 3.27 1.49 3.221428571 3.23463013163097 1.59373491159074 2.5556 0.9976 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M03 compound treatment 1.098 1.22 0.89 1.1492 1.2 1.04 0.032258065 0.0454596256309696 0.0456273737952734 1.1394 0.833 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M04 compound treatment -0.8006 -0.676 -0.52 -0.0524 -0.00213 0.0 -0.281588448 -0.26838688736903 -0.269377247651467 -0.4545 -0.781 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M05 compound treatment -0.2767 -0.152 -0.12 -0.2951 -0.245 -0.23 -0.195530726 -0.18232916536903 -0.183001968595304 -0.3035 -0.9679 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M06 compound treatment 6.85 6.97 1.45 4.0644 4.11 1.57 5.518716578 5.53191813863097 1.80439239467782 2.7873 0.9959 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M07 compound treatment -0.595 -0.47 -0.36 -0.3004 -0.25 -0.23 -0.646017699 -0.63281613836903 -0.635151259788968 -0.7076 -0.9245 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M08 compound treatment -0.0529 0.0717 0.05 0.071 0.121 0.11 0.102739726 0.11594128663097 0.116369115451146 0.1637 0.9583 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M09 compound treatment -0.472 -0.347 -0.27 -0.5728 -0.522 -0.48 -0.761732852 -0.74853129136903 -0.751293407165373 -0.8661 -0.9292 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M10 compound treatment -0.6241 -0.499 -0.38 -0.5746 -0.524 -0.49 -0.355072464 -0.34187090336903 -0.343132423139003 -0.6985 -0.989 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M11 compound treatment -3.5739 -3.45 -2.63 -3.1471 -3.1 -2.87 -5.731958763 -5.71875720236903 -5.73985968637504 -6.4891 -0.9357 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M12 compound treatment -0.5957 -0.471 -0.36 -1.2366 -1.19 -1.1 0.067901235 0.0811027956309696 0.0814020687749555 -0.7947 -0.6859 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M13 compound treatment -2.0681 -1.94 -1.48 -1.2509 -1.2 -1.11 -1.451754386 -1.43855282536903 -1.44386115319532 -2.3317 -0.9924 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M14 compound treatment -2.5399 -2.42 -1.84 -1.7184 -1.67 -1.54 -2.146496815 -2.13329525436903 -2.14116721455065 -3.1921 -0.9914 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M15 compound treatment -4.6532 -4.53 -3.46 -4.8792 -4.83 -4.47 -3.695035461 -3.68183390036903 -3.69542004124648 -6.7103 -0.9938 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M16 compound treatment 0.6101 0.735 0.56 0.0 0.0503 0.05 0.682151589 0.69535314963097 0.697919035574254 0.7535 0.8406 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M17 compound treatment -1.8043 -1.68 -1.28 -1.9843 -1.93 -1.79 -1.859375 -1.84617343936903 -1.85298590650096 -2.8437 -0.9881 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M18 compound treatment 0.7414 0.866 0.66 0.4114 0.462 0.43 0.436708861 0.44991042163097 0.451570612322869 0.8891 0.9798 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M19 compound treatment 1.3795 1.5 0.97 1.2192 1.27 1.06 2.156626506 2.16982806663097 1.40899235902375 1.989 0.9868 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M20 compound treatment -0.0743 0.0504 0.04 -0.1543 -0.104 -0.1 -0.22 -0.20679843936903 -0.20756153537133 -0.1532 -0.6604 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M21 compound treatment 0.9153 1.04 0.79 1.2365 1.29 1.07 1.115384615 1.12858617563097 1.07343115066975 1.696 0.9911 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M22 compound treatment 0.093 0.218 0.17 0.0662 0.116 0.11 0.056737589 0.0699391496309696 0.0701972283942837 0.1987 0.9456 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M23 mock treatment 0.8175 0.942 0.72 -1.3593 -1.31 -1.21 -2.162650602 -2.14944904136903 -2.15738060978715 -1.5303 -0.5938 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 M24 mock treatment 0.4892 0.614 0.47 0.1186 0.169 0.16 -0.291891892 -0.27869033136903 -0.279718711846157 0.1993 0.3511 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N01 compound treatment 1.5163 1.64 1.01 0.3865 0.437 0.4 0.791666667 0.80486822763097 0.80783822938126 1.2803 0.9473 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N02 compound treatment 0.5745 0.699 0.53 0.8057 0.856 0.79 0.45 0.46320156063097 0.464910796253129 1.0341 0.9732 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N03 compound treatment 0.7807 0.905 0.69 1.0 1.05 0.97 1.075 1.08820156063097 1.05431716484653 1.5691 0.9856 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N04 compound treatment -1.0059 -0.881 -0.67 -0.9658 -0.915 -0.85 -1.14 -1.12679843936903 -1.13095637879596 -1.5306 -0.9779 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N05 compound treatment -0.0945 0.0302 0.02 -0.6855 -0.635 -0.59 0.587412587 0.60061414763097 0.602830442185128 0.0218 0.0259 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N06 compound treatment 0.2308 0.355 0.27 -0.2697 -0.219 -0.2 0.693430657 0.70663221763097 0.709239723867553 0.4488 0.571 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N07 compound treatment 2.6516 2.78 1.19 1.1581 1.21 1.04 2.578947368 2.59214892863097 1.49393032307145 2.1522 0.9887 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N08 compound treatment 0.1397 0.264 0.2 -0.7233 -0.673 -0.62 -0.829341317 -0.81613975636903 -0.819151350592389 -0.7163 -0.6829 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N09 compound treatment 1.7665 1.89 1.06 1.2065 1.26 1.06 0.8875 0.90070156063097 0.90402519190343 1.7446 0.9974 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N10 compound treatment 1.5202 1.64 1.01 2.0276 2.08 1.3 1.610091743 1.62329330363097 1.2631536879651 2.058 0.9941 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N11 compound treatment 1.8037 1.93 1.07 1.8661 1.92 1.26 2.110294118 2.12349567863097 1.39842640052115 2.1492 0.994 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N12 compound treatment 0.9652 1.09 0.83 1.7664 1.82 1.23 2.03649635 2.04969791063097 1.38100154035873 1.9899 0.9802 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N13 compound treatment 0.2543 0.379 0.29 0.8489 0.899 0.83 0.52739726 0.54059882063097 0.542593655795733 0.961 0.9284 3209484 TimTec1_001003 CCCN1CC2(COC)CC[C@H](OC)[C@]3(CC[C@H](COC)[C@@H](O)C[C@@](C)(O)C4(O)[C@@H](OC)[C@@H]32)[C@@H]14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N14 compound treatment -3.2014 -3.08 -2.35 -4.5778 -4.53 -4.19 -2.094444444 -2.08124288336903 -2.08892276784475 -4.982 -0.9509 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N15 compound treatment -3.8128 -3.69 -2.81 -4.7174 -4.67 -4.32 -3.046979866 -3.03377830536903 -3.04497309051226 -5.878 -0.9815 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N16 compound treatment 5.4749 5.6 1.4 3.8679 3.92 1.56 5.621848739 5.63505029963097 1.8108340176761 2.7506 0.9943 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N17 compound treatment -3.1241 -3.0 -2.29 -2.7925 -2.74 -2.54 -3.125874126 -3.11267256536903 -3.12415847405552 -4.5912 -0.9914 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N18 compound treatment -0.7171 -0.593 -0.45 -0.6708 -0.62 -0.57 -0.731958763 -0.71875720236903 -0.721409450371605 -1.0092 -0.9826 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N19 compound treatment -0.1395 -0.0148 -0.01 -1.2328 -1.18 -1.09 -0.513043478 -0.49984191736903 -0.501686357637004 -0.9284 -0.7708 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N20 compound treatment 1.8361 1.96 1.07 1.9476 2.0 1.28 1.684210526 1.69741208663097 1.28605731678054 2.0989 0.9967 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N21 compound treatment 0.3311 0.456 0.35 0.1092 0.159 0.15 0.268 0.28120156063097 0.282239207662605 0.449 0.9521 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N22 compound treatment 1.045 1.17 0.87 0.6933 0.744 0.69 -0.054878049 -0.0416764883690304 -0.041830276578271 0.8778 0.7886 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N23 mock treatment 0.3098 0.434 0.33 -0.2703 -0.22 -0.2 0.171641791 0.18484335163097 0.185525432323221 0.1809 0.4197 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 N24 mock treatment 0.8585 0.983 0.75 0.4403 0.491 0.45 0.343137255 0.35633881563097 0.357653722680085 0.9019 0.9522 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O01 compound treatment -0.0514 0.0732 0.06 0.0599 0.11 0.1 -0.4 -0.38679843936903 -0.388225743867454 -0.133 -0.3281 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O02 compound treatment 0.4529 0.578 0.44 0.3721 0.422 0.39 0.750865052 0.76406661263097 0.766886054496046 0.923 0.9544 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O03 compound treatment 1.9701 2.09 1.1 5.0138 5.06 1.65 2.468085106 2.48128666663097 1.47342266805421 2.4332 0.9869 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O04 compound treatment 0.4393 0.564 0.43 0.3401 0.39 0.36 0.424581006 0.43778256663097 0.439398004965475 0.7108 0.9964 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O05 compound treatment 2.0837 2.21 1.11 2.2362 2.29 1.34 2.046511628 2.05971318863097 1.3834106953108 2.2147 0.9958 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O06 compound treatment 1.1733 1.3 0.91 -1.028 -0.978 -0.91 0.100591716 0.11379327663097 0.114213179192859 0.0713 0.0552 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O07 compound treatment 2.1 2.22 1.12 0.5288 0.579 0.54 2.666666667 2.67986822763097 1.50937360781846 1.8262 0.935 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O08 compound treatment -0.7523 -0.628 -0.48 -0.9193 -0.869 -0.8 -0.364864865 -0.35166330436903 -0.352960958560901 -0.9448 -0.9442 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O09 compound treatment 0.6949 0.82 0.63 1.6812 1.73 1.21 0.919075145 0.93227670563097 0.935716850678848 1.6008 0.968 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O10 compound treatment -2.1773 -2.05 -1.57 -0.5007 -0.45 -0.42 -0.794117647 -0.78091608636903 -0.783797703587507 -1.5977 -0.8873 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O11 compound treatment -3.3184 -3.19 -2.44 -2.9651 -2.91 -2.7 -6.037634409 -6.02443284836903 -6.04666328993688 -6.4564 -0.915 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O12 compound treatment 1.0945 1.22 0.89 1.5966 1.65 1.19 0.950413223 0.96361478363097 0.967170567665847 1.7582 0.9923 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O13 compound treatment 0.213 0.338 0.26 -0.3333 -0.283 -0.26 -0.026845638 -0.0136440773690304 -0.0136944246585319 -0.0104 -0.0284 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O14 compound treatment 1.1071 1.23 0.89 0.7203 0.771 0.71 0.935828877 0.94903043763097 0.952532404740716 1.4781 0.993 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O15 compound treatment 2.8571 2.98 1.22 5.6419 5.69 1.68 4.427419355 4.44062091563097 1.72364091346167 2.6692 0.9891 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O16 compound treatment -0.1525 -0.0278 -0.02 0.781 0.831 0.77 0.7875 0.80070156063097 0.803656187183361 0.8961 0.8051 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O17 compound treatment 4.5608 4.69 1.35 3.4009 3.45 1.51 2.683060109 2.69626166963097 1.51218722423796 2.5238 0.9987 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O18 compound treatment -0.8347 -0.71 -0.54 -0.9882 -0.938 -0.87 1.32748538 1.34068694063097 1.16377762687257 -0.1423 -0.0918 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O19 compound treatment -0.0441 0.0806 0.06 -0.9623 -0.912 -0.84 -0.867549669 -0.85434810836903 -0.857500693214729 -0.9471 -0.7859 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O20 compound treatment -0.4716 -0.347 -0.26 -0.6387 -0.588 -0.54 -0.854166667 -0.84096510636903 -0.844068307305662 -0.9547 -0.919 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O21 compound treatment 0.0485 0.173 0.13 -0.1823 -0.132 -0.12 -0.552325581 -0.53912402036903 -0.541113413451216 -0.3067 -0.5378 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O22 compound treatment -1.8599 -1.74 -1.32 -1.0242 -0.974 -0.9 -1.183783784 -1.17058222336903 -1.17490172702555 -1.9635 -0.9883 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O23 mock treatment -0.9283 -0.804 -0.61 -1.9739 -1.92 -1.78 -1.991967871 -1.97876631036903 -1.98606805145342 -2.5291 -0.9239 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 O24 mock treatment 0.736 0.861 0.66 0.7222 0.773 0.72 0.137931034 0.15113259463097 0.15169028103872 0.8798 0.8951 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P01 compound treatment -0.319 -0.194 -0.15 -0.0571 -0.00683 -0.01 -0.539877301 -0.52667574036903 -0.528619198710448 -0.3945 -0.7185 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P02 compound treatment -1.7 -1.58 -1.2 -1.7756 -1.73 -1.6 -1.246753247 -1.23355168636903 -1.23810355031622 -2.3313 -0.9913 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P03 compound treatment -0.3935 -0.269 -0.21 0.0173 0.0677 0.06 0.129496403 0.14269796363097 0.14322452585221 4.0E-4 0.0016 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P04 compound treatment -3.0791 -2.95 -2.25 -2.0285 -1.98 -1.83 -3.358490566 -3.34528900536903 -3.35763327969878 -4.2977 -0.968 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P05 compound treatment 2.7067 2.83 1.2 2.9394 2.99 1.45 2.78968254 2.80288410063097 1.52995904371948 2.414 0.9949 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P06 compound treatment 2.0424 2.17 1.11 0.7568 0.807 0.75 1.169398907 1.18260046763097 1.09797264467744 1.7051 0.9858 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P07 compound treatment -1.823 -1.7 -1.3 -4.0581 -4.01 -3.71 -3.234234234 -3.22103267336903 -3.23291843596871 -4.7574 -0.9347 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P08 compound treatment -2.6121 -2.49 -1.9 -1.7332 -1.68 -1.56 -2.795302013 -2.78210045236903 -2.79236653435532 -3.6078 -0.9702 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P09 compound treatment -3.434 -3.31 -2.53 -2.5185 -2.47 -2.29 -0.158432709 -0.14523114836903 -0.145767058161522 -2.8617 -0.8394 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P10 compound treatment -1.2174 -1.09 -0.83 -0.3169 -0.267 -0.25 -1.266159696 -1.25295813536903 -1.25758161002903 -1.35 -0.883 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P11 compound treatment 0.0534 0.178 0.14 0.2667 0.317 0.29 -0.676470588 -0.66326902736903 -0.665716521386776 -0.1364 -0.1843 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P12 compound treatment -1.9222 -1.8 -1.37 -3.2787 -3.23 -2.99 -2.588235294 -2.57503373336903 -2.58453572938852 -4.0101 -0.9586 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P13 compound treatment 2.6886 2.81 1.2 1.336 1.39 1.11 1.676470588 1.68967214863097 1.28371928825846 2.0715 0.9982 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P14 compound treatment -3.781 -3.66 -2.79 -3.237 -3.19 -2.95 -0.668449198 -0.65524763736903 -0.65766553207906 -3.6942 -0.898 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P15 compound treatment 1.4549 1.58 0.99 1.6113 1.66 1.19 1.155172414 1.16837397463097 1.09161832537367 1.8906 0.9972 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P16 compound treatment -4.6514 -4.53 -3.45 -2.3148 -2.26 -2.1 -2.954545455 -2.94134389436903 -2.9521975921727 -4.9095 -0.981 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P17 compound treatment -1.1683 -1.04 -0.8 -1.2674 -1.22 -1.13 -1.509202454 -1.49600089336903 -1.50152120727783 -1.9774 -0.9696 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P18 compound treatment -1.9497 -1.83 -1.39 -3.9067 -3.86 -3.57 -3.358024691 -3.34482313036903 -3.35716568559804 -4.804 -0.9428 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P19 compound treatment 0.7684 0.893 0.68 0.5367 0.587 0.54 -0.421875 -0.40867343936903 -0.410181463649969 0.4705 0.4883 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P20 compound treatment 3.3725 3.5 1.27 -0.798 -0.748 -0.69 2.079365079 2.09256663963097 1.39121473641953 1.135 0.5661 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P21 compound treatment 0.1284 0.253 0.19 -1.07 -1.02 -0.94 -0.323624595 -0.31042303436903 -0.311568510018032 -0.6135 -0.6057 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P22 compound treatment 3.8736 4.0 1.31 0.4598 0.51 0.47 3.223744292 3.23694585263097 1.59404586422911 1.9476 0.921 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P23 mock treatment 0.4978 0.622 0.47 0.5351 0.585 0.54 0.364963504 0.37816506463097 0.379560511569108 0.8063 0.9899 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2065 P24 mock treatment 0.3938 0.518 0.4 0.2143 0.265 0.25 0.527559055 0.54076061563097 0.54275604782692 0.6832 0.9557 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A01 compound treatment 2.0648 2.19 1.11 1.9396 1.99 1.28 1.5 1.51320156063097 1.22687086179706 2.0867 0.9984 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A02 compound treatment 0.6732 0.798 0.61 0.6582 0.709 0.66 0.701388889 0.71459044963097 0.717227322119267 1.1444 0.9978 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A03 compound treatment -2.8541 -2.73 -2.08 -2.9366 -2.89 -2.67 -2.291970803 -2.27876924236903 -2.28717800843284 -4.0661 -0.9946 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A04 compound treatment 1.816 1.94 1.07 1.7871 1.84 1.24 1.203539823 1.21674138363097 1.11291471238908 1.9746 0.998 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A05 compound treatment 1.3594 1.48 0.97 1.0778 1.13 1.01 1.418079096 1.43128065663097 1.19793210431782 1.8312 0.9955 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A06 compound treatment 4.4892 4.61 1.35 2.2524 2.3 1.34 5.44 5.45320156063097 1.79935778396688 2.5907 0.9899 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A07 compound treatment 0.3182 0.443 0.34 0.0191 0.0694 0.06 -0.293333333 -0.28013177236903 -0.281165471831484 0.0699 0.1573 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A08 compound treatment -4.3253 -4.2 -3.21 -3.8178 -3.77 -3.49 -5.676470588 -5.66326902736903 -5.68416675739021 -7.1466 -0.9658 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A09 compound treatment -2.4405 -2.32 -1.77 -3.9144 -3.86 -3.58 -4.590361446 -4.57715988536903 -4.59404982139113 -5.7385 -0.943 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A10 compound treatment -0.9752 -0.851 -0.65 -1.0 -0.95 -0.88 -0.110294118 -0.0970925573690304 -0.0974508334885575 -0.9387 -0.8555 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A11 compound treatment 0.3807 0.505 0.39 -0.7409 -0.691 -0.64 -0.432432432 -0.41923087136903 -0.420777853072367 -0.3895 -0.4544 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A12 compound treatment 0.6416 0.766 0.58 0.3413 0.392 0.36 1.652542373 1.66574393363097 1.27641321106947 1.2839 0.8854 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A13 compound treatment 2.1391 2.26 1.12 1.8 1.85 1.24 0.857894737 0.87109629763097 0.874310684085571 1.8707 0.9901 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A14 compound treatment 0.0511 0.176 0.13 0.658 0.708 0.66 0.514563107 0.52776466763097 0.529712144165382 0.7619 0.8925 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A15 compound treatment 1.9435 2.07 1.09 2.1791 2.23 1.33 1.165680473 1.17888203363097 1.09631918115273 2.0289 0.9956 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A16 compound treatment -4.0488 -3.92 -2.99 -0.855 -0.805 -0.75 -0.753012048 -0.73981048736903 -0.742540422986985 -2.5878 -0.8153 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A17 compound treatment 0.1905 0.315 0.24 1.7945 1.84 1.24 1.434108527 1.44731008763097 1.2037338489156 1.5503 0.8882 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A18 compound treatment 0.5543 0.679 0.52 1.0551 1.11 1.0 0.901515152 0.91471671263097 0.918092060475834 1.4049 0.9682 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A19 compound treatment 0.1983 0.323 0.25 0.4552 0.505 0.47 0.00390625 0.0171078106309696 0.0171709392596983 0.4224 0.7982 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A20 compound treatment 2.3184 2.44 1.15 1.7396 1.79 1.23 1.589403974 1.60260553463097 1.25654927822011 2.098 0.9993 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A21 compound treatment 2.4661 2.59 1.17 2.8674 2.92 1.44 2.197860963 2.21106252363097 1.41816485507764 2.3266 0.9959 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A22 compound treatment 0.4703 0.595 0.45 2.625 2.68 1.41 1.923076923 1.93627848363097 1.35268680824761 1.8544 0.926 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A23 mock treatment 0.5 0.625 0.48 0.4556 0.506 0.47 0.272251309 0.28545286963097 0.286506204193479 0.7111 0.9779 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 A24 mock treatment 0.1676 0.292 0.22 -0.0942 -0.0439 -0.04 0.173228346 0.18642990663097 0.187117841786057 0.2133 0.7258 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B01 compound treatment 0.4922 0.617 0.47 0.8571 0.907 0.84 0.157232704 0.17043426463097 0.171063175112072 0.8557 0.8747 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B02 compound treatment 0.4238 0.548 0.42 -0.6915 -0.641 -0.59 0.106382979 0.11958453963097 0.12002581222668 -0.0319 -0.0433 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B03 compound treatment -0.3235 -0.199 -0.15 0.0699 0.12 0.11 -0.056737589 -0.0435360283690304 -0.0436966783686425 -0.0486 -0.2515 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B04 compound treatment 1.055 1.18 0.88 0.775 0.825 0.76 1.022727273 1.03592883363097 1.02853612614107 1.5414 0.9927 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B05 compound treatment -0.1762 -0.0516 -0.04 0.3535 0.404 0.37 0.810218978 0.82342053863097 0.826458999284532 0.6703 0.7383 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B06 compound treatment 1.5859 1.71 1.02 1.141 1.19 1.03 1.563342318 1.57654387863097 1.2480919005569 1.9067 0.9955 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B07 compound treatment 0.0289 0.154 0.12 -0.4178 -0.368 -0.34 -0.6 -0.58679843936903 -0.588963753307591 -0.4689 -0.6793 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B08 compound treatment -0.5313 -0.407 -0.31 1.7523 1.8 1.23 1.911392405 1.92459396563097 1.34965730847479 1.3104 0.7074 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B09 compound treatment -1.5366 -1.41 -1.08 -2.2228 -2.17 -2.01 -1.502702703 -1.48950114236903 -1.49499747188985 -2.6466 -0.9701 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B10 compound treatment 2.4099 2.53 1.16 4.0549 4.11 1.57 3.486842105 3.50004366563097 1.62753029161868 2.519 0.99 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B11 compound treatment -1.0086 -0.884 -0.67 -2.1004 -2.05 -1.9 -1.630769231 -1.61756767036903 -1.623536571423 -2.4228 -0.9364 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B12 compound treatment 0.6612 0.786 0.6 1.0636 1.11 1.0 0.558823529 0.57202508963097 0.574135889211685 1.2556 0.9655 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B13 compound treatment -1.9805 -1.86 -1.42 -3.2434 -3.19 -2.96 -2.139175258 -2.12597369736903 -2.13381864065974 -3.7567 -0.9604 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B14 compound treatment 0.4475 0.572 0.44 0.1274 0.178 0.16 0.867132867 0.88033442763097 0.883582903221317 0.8572 0.8579 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B15 compound treatment 0.2636 0.388 0.3 0.3547 0.405 0.37 0.503597122 0.51679868263097 0.51870569416313 0.687 0.9741 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B16 compound treatment 0.6255 0.75 0.57 0.8015 0.852 0.79 1.632653061 1.64585462163097 1.27024895377624 1.5193 0.9489 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B17 compound treatment -3.7183 -3.59 -2.74 -3.896 -3.85 -3.56 -3.06870229 -3.05550072936903 -3.06677567128213 -5.4098 -0.9942 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B18 compound treatment 2.5455 2.67 1.18 1.4535 1.5 1.15 2.045112782 2.05831434263097 1.38307506022607 2.1412 0.9964 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B19 compound treatment 0.5661 0.691 0.53 1.5521 1.6 1.18 0.797101449 0.81030300963097 0.813293065983366 1.4524 0.9535 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B20 compound treatment -0.6811 -0.556 -0.42 1.6301 1.68 1.2 1.572972973 1.58617453363097 1.25123527658001 1.1687 0.6554 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B21 compound treatment -0.5254 -0.401 -0.31 1.2674 1.32 1.08 0.980676329 0.99387788963097 0.997545345955426 1.024 0.6813 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B22 compound treatment 1.2757 1.4 0.94 0.6485 0.699 0.65 0.813793103 0.82699466363097 0.830046312974483 1.398 0.9887 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B23 mock treatment -0.1884 -0.0638 -0.05 -0.0607 -0.0104 -0.01 -0.039568345 -0.0263667843690304 -0.0264640790478824 -0.0489 -0.8702 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 B24 mock treatment 1.6168 1.74 1.03 0.7143 0.765 0.71 0.200729927 0.21393148763097 0.214720904918041 1.1261 0.8893 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C01 compound treatment 0.0526 0.177 0.14 -1.6646 -1.61 -1.49 -0.638888889 -0.62568732836903 -0.627996144143583 -1.1475 -0.7053 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C02 compound treatment 1.5876 1.71 1.02 1.9159 1.97 1.27 1.874213836 1.88741539663097 1.33987051382186 2.0966 0.9937 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C03 compound treatment -1.2329 -1.11 -0.85 -0.8387 -0.788 -0.73 -1.007575758 -0.99437419736903 -0.998043485092467 -1.486 -0.9919 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C04 compound treatment 3.3242 3.45 1.26 1.5919 1.64 1.19 2.189655172 2.20285673263097 1.41635641967714 2.232 0.9973 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C05 compound treatment -0.6181 -0.493 -0.38 -0.9892 -0.939 -0.87 -0.330769231 -0.31756767036903 -0.318739510062104 -0.9033 -0.9037 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C06 compound treatment -1.8503 -1.73 -1.32 -1.7764 -1.73 -1.6 -0.923497268 -0.91029570736903 -0.913654741495804 -2.2105 -0.9766 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C07 compound treatment -1.2077 -1.08 -0.83 -0.6396 -0.589 -0.55 -0.37254902 -0.35934745936903 -0.360673468455549 -1.0004 -0.9492 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C08 compound treatment -1.0693 -0.945 -0.72 0.7362 0.787 0.73 1.723404255 1.73660581563097 1.29771205631276 0.7535 0.4557 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C09 compound treatment -2.2275 -2.1 -1.6 0.1887 0.239 0.22 0.384615385 0.39781694563097 0.399284908937581 -0.5682 -0.3406 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C10 compound treatment 2.0661 2.19 1.11 1.3109 1.36 1.1 1.071823204 1.08502476463097 1.05278454846955 1.8835 0.9997 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C11 compound treatment -1.3547 -1.23 -0.94 -1.9942 -1.94 -1.8 -2.265060241 -2.25185868036903 -2.26016814518887 -2.8861 -0.95 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C12 compound treatment 2.0547 2.18 1.11 1.9831 2.03 1.29 1.609271523 1.62247308363097 1.26289364577804 2.1122 0.998 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C13 compound treatment -0.0675 0.0572 0.04 -0.2185 -0.168 -0.16 0.021428571 0.0346301316309696 0.0347579184512539 -0.0447 -0.2701 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C14 compound treatment 0.8 0.925 0.71 -0.125 -0.0747 -0.07 -0.982035928 -0.96883436736903 -0.972409411914269 -0.194 -0.1612 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C15 compound treatment -0.4982 -0.374 -0.29 -1.4561 -1.41 -1.3 -1.562913907 -1.54971234636903 -1.55543085807462 -1.8142 -0.8857 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C16 compound treatment -0.722 -0.597 -0.46 -1.2232 -1.17 -1.09 -1.273972603 -1.26077104236903 -1.26542334702463 -1.6208 -0.9376 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C17 compound treatment 3.316 3.44 1.26 2.2953 2.35 1.35 1.220064725 1.23326628563097 1.11999567276435 2.1541 0.9971 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C18 compound treatment -2.0948 -1.97 -1.5 -3.1474 -3.1 -2.87 -1.689655172 -1.67645361136903 -1.68263980432474 -3.4952 -0.9578 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C19 compound treatment 0.9916 1.12 0.85 -0.244 -0.194 -0.18 -0.37037037 -0.35716880936903 -0.358486779134215 0.1813 0.1926 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C20 compound treatment -2.6878 -2.56 -1.96 -0.0347 0.0156 0.01 0.305194805 0.31839636563097 0.319571263248675 -0.9364 -0.4725 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C21 compound treatment -1.2036 -1.08 -0.82 -0.2991 -0.249 -0.23 0.012820513 0.0260220736309696 0.0261180963109276 -0.5933 -0.6936 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C22 compound treatment -0.6133 -0.489 -0.37 1.3198 1.37 1.1 0.890410959 0.90361251963097 0.906946892479539 0.9438 0.6403 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C23 mock treatment -0.5102 -0.386 -0.29 -0.9655 -0.915 -0.85 -0.510638298 -0.49743673736903 -0.499272302409278 -0.9474 -0.9228 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 C24 mock treatment 0.2927 0.417 0.32 0.1351 0.185 0.17 0.474820144 0.48802170463097 0.489822527756017 0.5658 0.9291 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D01 compound treatment 0.7386 0.863 0.66 0.3927 0.443 0.41 -0.514925373 -0.50172381236903 -0.50357519691838 0.3264 0.3529 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D02 compound treatment 1.2706 1.4 0.94 1.0482 1.1 0.99 1.530487805 1.54368936563097 1.23720528125754 1.8327 0.9927 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D03 compound treatment 0.822 0.947 0.72 1.6211 1.67 1.2 0.357664234 0.37086579463097 0.372234306918278 1.322 0.9147 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D04 compound treatment 2.3821 2.51 1.16 1.2602 1.31 1.08 1.349593496 1.36279505663097 1.17233385684667 1.9692 0.9993 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D05 compound treatment 0.3451 0.47 0.36 0.155 0.205 0.19 0.25 0.26320156063097 0.264172786812992 0.4692 0.9691 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D06 compound treatment 1.0806 1.21 0.89 -0.2737 -0.223 -0.21 0.239766082 0.25296764263097 0.253901105172524 0.5384 0.5702 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D07 compound treatment 1.7039 1.83 1.05 -0.3576 -0.307 -0.28 -0.032051282 -0.0188497213690304 -0.0189192777306019 0.4287 0.3954 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D08 compound treatment -0.7329 -0.608 -0.46 -1.0701 -1.02 -0.94 -1.060810811 -1.04760925036903 -1.05147497795077 -1.4202 -0.9548 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D09 compound treatment 1.1975 1.32 0.92 -0.1307 -0.0804 -0.07 0.333333333 0.34653489363097 0.347813623745153 0.6901 0.6984 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D10 compound treatment -3.205 -3.08 -2.35 -2.5977 -2.55 -2.36 -2.125 -2.11179843936903 -2.11959107528864 -3.9427 -0.9988 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D11 compound treatment 0.22 0.345 0.26 2.1216 2.17 1.32 0.51369863 0.52690019063097 0.528844477204448 1.2164 0.8438 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D12 compound treatment -0.8539 -0.729 -0.56 0.8191 0.869 0.81 -1.133928571 -1.12072701036903 -1.12486254593638 -0.5059 -0.3393 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D13 compound treatment -0.5571 -0.432 -0.33 -1.4643 -1.41 -1.31 -0.403225806 -0.39002424536903 -0.391463453243854 -1.1725 -0.834 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D14 compound treatment 2.9777 3.1 1.23 1.764 1.81 1.23 1.642384106 1.65558566663097 1.27327537243294 2.1571 0.9999 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D15 compound treatment 0.0673 0.192 0.15 -0.4458 -0.396 -0.37 0.469135802 0.48233736263097 0.484117210265732 0.1526 0.2444 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D16 compound treatment -7.0385 -6.91 -5.28 -3.6831 -3.63 -3.36 -5.457983193 -5.44478163236903 -5.4648731335899 -8.1433 -0.9802 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D17 compound treatment -1.9581 -1.83 -1.4 -1.7919 -1.74 -1.61 -2.537313433 -2.52411187236903 -2.53342596431788 -3.2015 -0.9663 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D18 compound treatment 1.0061 1.13 0.86 -0.3077 -0.257 -0.24 -0.281879195 -0.26867763436903 -0.269669067521621 0.2034 0.2181 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D19 compound treatment 3.3804 3.51 1.27 2.6303 2.68 1.41 1.611940299 1.62514185963097 1.26373921090921 2.2734 0.9987 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D20 compound treatment 1.8961 2.02 1.08 1.2628 1.31 1.08 1.764705882 1.77790744263097 1.30967009386467 2.005 0.9957 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D21 compound treatment 0.5817 0.706 0.54 0.8205 0.871 0.81 0.644 0.65720156063097 0.659626665410063 1.1576 0.9869 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D22 compound treatment 0.4264 0.551 0.42 0.7253 0.776 0.72 0.697435897 0.71063745763097 0.713259743392203 1.0692 0.9755 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D23 mock treatment 0.4872 0.612 0.47 -0.1761 -0.126 -0.12 0.337931034 0.35113259463097 0.352428290478857 0.4058 0.6804 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 D24 mock treatment -1.2222 -1.1 -0.84 -0.025 0.0253 0.02 -0.725 -0.71179843936903 -0.714425009207677 -0.8825 -0.8015 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E01 compound treatment -0.4022 -0.278 -0.21 -1.0491 -0.999 -0.92 -0.472392638 -0.45919107736903 -0.460885514118656 -0.9223 -0.8744 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E02 compound treatment -0.225 -0.1 -0.08 0.1514 0.202 0.19 -0.556149733 -0.54294817236903 -0.544951676752598 -0.251 -0.432 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E03 compound treatment -1.1275 -1.0 -0.77 -0.6498 -0.6 -0.56 -0.859778598 -0.84657703736903 -0.849700946595939 -1.2529 -0.9857 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E04 compound treatment 3.4783 3.6 1.28 5.8896 5.94 1.7 4.045977011 4.05917857163097 1.68842754276056 2.6907 0.9921 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E05 compound treatment 0.9775 1.1 0.84 1.2748 1.33 1.08 1.649122807 1.66232436763097 1.27535935572968 1.8481 0.9864 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E06 compound treatment 1.8412 1.97 1.07 -0.2746 -0.224 -0.21 0.147959184 0.16116074463097 0.161755435385556 0.5929 0.5367 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E07 compound treatment 1.1733 1.3 0.91 0.5344 0.585 0.54 -0.283653846 -0.27045228536903 -0.271450267067576 0.6839 0.6235 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E08 compound treatment -1.3113 -1.19 -0.91 -1.0872 -1.04 -0.96 -1.526627219 -1.51342565836903 -1.51901027048314 -1.9542 -0.9711 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E09 compound treatment -0.4973 -0.373 -0.28 0.5357 0.586 0.54 0.173184358 0.18638591863097 0.187073691468261 0.2571 0.4014 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E10 compound treatment -0.3656 -0.241 -0.18 -2.3129 -2.26 -2.1 -1.914396887 -1.90119532636903 -1.90821082686106 -2.4175 -0.8513 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E11 compound treatment 3.2 3.32 1.25 -0.3051 -0.255 -0.24 -0.063829787 -0.0506282263690304 -0.0508150469140192 0.557 0.437 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E12 compound treatment 1.5447 1.67 1.01 1.3814 1.43 1.12 0.7 0.71320156063097 0.715833308053301 1.6451 0.9841 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E13 compound treatment 2.4078 2.53 1.16 1.6792 1.73 1.21 0.880794702 0.89399626263097 0.897295151037315 1.8885 0.9921 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E14 compound treatment 0.7231 0.848 0.65 1.7016 1.75 1.22 1.55 1.56320156063097 1.24370150229293 1.7942 0.9665 3209877 TimTec1_001158 CCOC(=O)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3cccc(c3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E15 compound treatment 4.7469 4.87 1.36 2.8202 2.87 1.43 1.93373494 1.94693650063097 1.35543122364467 2.397 0.9997 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E16 compound treatment 2.5842 2.71 1.19 2.0994 2.15 1.31 2.303191489 2.31639304963097 1.44066302794246 2.2727 0.9969 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E17 compound treatment -0.7707 -0.646 -0.49 -1.1802 -1.13 -1.05 -0.921985816 -0.90878425536903 -0.912137712166583 -1.4153 -0.9608 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E18 compound treatment 0.4575 0.582 0.44 -0.3649 -0.315 -0.29 0.270072993 0.28327455363097 0.284319850104621 0.2524 0.419 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E19 compound treatment 1.2541 1.38 0.94 1.4726 1.52 1.15 0.517241379 0.53044293963097 0.532400299115479 1.5137 0.9595 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E20 compound treatment -0.2025 -0.0779 -0.06 0.1407 0.191 0.18 0.0 0.0132015606309696 0.0132502750128206 0.0754 0.4033 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E21 compound treatment 1.3094 1.43 0.95 1.4483 1.5 1.14 1.248322148 1.26152370863097 1.13188312203984 1.8642 0.9968 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E22 compound treatment -2.8594 -2.73 -2.09 -3.3333 -3.28 -3.04 -2.643382353 -2.63018079236903 -2.63988628363921 -4.4842 -0.9888 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E23 mock treatment 0.6711 0.796 0.61 -1.0465 -0.996 -0.92 0.1 0.11320156063097 0.113619279732889 -0.1164 -0.1049 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 E24 mock treatment 0.0476 0.172 0.13 0.0667 0.117 0.11 -0.34375 -0.33054843936903 -0.331768178712415 -0.0531 -0.1424 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F01 compound treatment 1.331 1.46 0.96 1.013 1.06 0.98 0.658783784 0.67198534463097 0.674465002270827 1.5082 0.9875 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F02 compound treatment -1.3492 -1.22 -0.93 -1.1481 -1.1 -1.02 -0.764705882 -0.75150432136903 -0.754277407786402 -1.5619 -0.9927 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F03 compound treatment -0.8702 -0.746 -0.57 -1.6345 -1.58 -1.47 -1.045801527 -1.03259996636903 -1.03641030898436 -1.7738 -0.9415 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F04 compound treatment -0.4115 -0.287 -0.22 -0.5766 -0.526 -0.49 -0.398496241 -0.38529468036903 -0.386716435925765 -0.631 -0.9568 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F05 compound treatment 3.368 3.49 1.27 4.0488 4.1 1.57 2.02739726 2.04059882063097 1.3788003736078 2.435 0.996 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F06 compound treatment 0.0305 0.155 0.12 -0.2664 -0.216 -0.2 0.571428571 0.58463013163097 0.586787444411631 0.2916 0.462 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F07 compound treatment 2.2476 2.37 1.14 2.4853 2.54 1.38 1.58125 1.59445156063097 1.25391984074047 2.1803 0.9969 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F08 compound treatment -1.4565 -1.33 -1.02 -0.7098 -0.659 -0.61 -0.294820717 -0.28161915636903 -0.28265834434865 -1.1025 -0.9045 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F09 compound treatment -3.2976 -3.17 -2.42 -4.3783 -4.33 -4.01 -5.112612613 -5.09941105236903 -5.11822811984797 -6.6667 -0.9611 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F10 compound treatment -0.942 -0.817 -0.62 1.3029 1.35 1.09 1.037037037 1.05023859763097 1.03571478747276 0.8699 0.5333 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F11 compound treatment -0.1598 -0.0351 -0.03 -0.4013 -0.351 -0.33 0.90881459 0.92201615063097 0.925418433746593 0.3312 0.3375 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F12 compound treatment 1.3889 1.51 0.97 1.3097 1.36 1.1 -0.135135135 -0.12193357436903 -0.122383515013801 1.1253 0.7643 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F13 compound treatment -1.6019 -1.48 -1.13 -1.127 -1.08 -1.0 -0.734567901 -0.72136634036903 -0.724028216213979 -1.6445 -0.9847 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F14 compound treatment 0.1867 0.311 0.24 -0.6093 -0.559 -0.52 -0.298245614 -0.28504405336903 -0.286095879380237 -0.3268 -0.5128 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F15 compound treatment 1.174 1.3 0.91 1.5 1.55 1.16 1.146067416 1.15926897663097 1.08751101068588 1.8256 0.9953 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F16 compound treatment -0.2271 -0.102 -0.08 -0.4148 -0.364 -0.34 -0.379310345 -0.36610878436903 -0.367459743063938 -0.4521 -0.8953 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F17 compound treatment -2.0898 -1.97 -1.5 -2.1099 -2.06 -1.91 -1.769784173 -1.75658261236903 -1.76306448512058 -2.9848 -0.9952 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F18 compound treatment 2.8731 3.0 1.22 0.92 0.97 0.9 1.329787234 1.34298879463097 1.16467539193481 1.8947 0.9919 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F19 compound treatment -0.5016 -0.377 -0.29 -1.9214 -1.87 -1.73 -1.219917012 -1.20671545136903 -1.21116828834238 -1.8657 -0.8745 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F20 compound treatment 0.496 0.621 0.47 2.487 2.54 1.38 2.810526316 2.82372787663097 1.53333017764248 1.9571 0.9238 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F21 compound treatment 0.9692 1.09 0.83 1.1169 1.17 1.02 -1.54973822 -1.53653665936903 -1.54220655216769 0.1825 0.0899 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F22 compound treatment 0.1971 0.322 0.25 0.6987 0.749 0.69 0.379518072 0.39271963263097 0.394168786612014 0.7698 0.9222 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F23 mock treatment 0.3072 0.432 0.33 0.0938 0.144 0.13 0.126811594 0.14001315463097 0.140529809780275 0.3484 0.9114 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 F24 mock treatment 0.6826 0.807 0.62 0.5963 0.647 0.6 0.546875 0.56007656063097 0.562143269575696 1.0259 0.9993 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G01 compound treatment -0.153 -0.0284 -0.02 -0.3155 -0.265 -0.25 0.02189781 0.0350993706309696 0.0352288889653123 -0.1339 -0.5378 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G02 compound treatment 0.2744 0.399 0.3 0.0225 0.0728 0.07 -0.45398773 -0.44078616936903 -0.442412691139412 -0.0407 -0.0752 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G03 compound treatment 1.4632 1.59 0.99 2.4236 2.47 1.37 1.980645161 1.99384672163097 1.3673004805605 2.1547 0.99 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G04 compound treatment 2.2025 2.33 1.13 2.16 2.21 1.32 1.912751678 1.92595323863097 1.35001085743665 2.1974 0.9971 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G05 compound treatment 4.0735 4.2 1.32 0.927 0.977 0.9 2.861111111 2.87431267163097 1.54137732367048 2.1749 0.9786 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G06 compound treatment 1.1546 1.28 0.91 0.707 0.757 0.7 1.101910828 1.11511238863097 1.06712906482066 1.5458 0.9862 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G07 compound treatment -0.7333 -0.609 -0.46 0.5896 0.64 0.59 -0.352380952 -0.33917939136903 -0.340430979332682 -0.1226 -0.1484 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G08 compound treatment -3.6544 -3.53 -2.69 -2.3659 -2.32 -2.14 -1.729032258 -1.71583069736903 -1.72216219363071 -3.7873 -0.9839 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G09 compound treatment 0.8408 0.965 0.74 0.9615 1.01 0.94 -0.015822785 -0.0026212243690304 -0.00263089681067571 0.9648 0.8094 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G10 compound treatment -1.8521 -1.73 -1.32 -1.9701 -1.92 -1.78 -0.26993865 -0.25673708936903 -0.257684461346969 -1.9362 -0.869 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G11 compound treatment 1.4267 1.55 0.98 1.4857 1.54 1.16 2.413043478 2.42624503863097 1.46280142870339 2.0795 0.9867 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G12 compound treatment -1.6369 -1.51 -1.15 -0.7778 -0.727 -0.67 -0.520325203 -0.50712364236903 -0.508994952545956 -1.3491 -0.9435 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G13 compound treatment 0.23 0.355 0.27 -0.3648 -0.314 -0.29 0.070422535 0.0836240956309696 0.0839326724909626 0.0366 0.0901 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G14 compound treatment 0.6565 0.781 0.6 0.4921 0.542 0.5 0.473933649 0.48713520963097 0.488932761547624 0.9164 0.996 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G15 compound treatment 0.1852 0.31 0.24 0.4628 0.513 0.48 0.359477124 0.37267868463097 0.374053886567948 0.6268 0.9654 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G16 compound treatment -1.563 -1.44 -1.1 -4.9231 -4.87 -4.51 -2.163865546 -2.15066398536903 -2.15860003698786 -4.485 -0.8758 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G17 compound treatment -0.1137 0.0109 0.01 -0.235 -0.185 -0.17 -0.216748768 -0.20354720736903 -0.20429830617179 -0.2119 -0.7949 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G18 compound treatment 0.1589 0.284 0.22 0.385 0.435 0.4 0.454861111 0.46806267163097 0.469789844982167 0.6289 0.959 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G19 compound treatment 1.9345 2.06 1.09 1.4293 1.48 1.14 1.209944751 1.22314631163097 1.11567074546855 1.93 0.9998 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G20 compound treatment -0.0061 0.119 0.09 0.191 0.241 0.22 0.196078431 0.20927999163097 0.210052244678247 0.3025 0.9461 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G21 compound treatment -0.6735 -0.549 -0.42 -0.179 -0.129 -0.12 0.341463415 0.35466497563097 0.355973706131478 -0.1051 -0.1868 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G22 compound treatment -1.5458 -1.42 -1.08 -2.5787 -2.53 -2.34 -1.570048309 -1.55684674836903 -1.56259158635475 -2.88 -0.9548 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G23 mock treatment 0.0 0.125 0.1 -0.1961 -0.146 -0.13 -0.149068323 -0.13586676236903 -0.136368117135177 -0.1017 -0.4751 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 G24 mock treatment 0.2754 0.4 0.31 0.5354 0.586 0.54 0.18699187 0.20019343063097 0.200932153839265 0.6054 0.9257 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H01 compound treatment -2.107 -1.98 -1.51 -2.172 -2.12 -1.96 -2.421641791 -2.40844023036903 -2.41732748849912 -3.4033 -0.9828 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H02 compound treatment 0.065 0.19 0.14 0.0872 0.137 0.13 -0.898550725 -0.88534916436903 -0.88861614457464 -0.356 -0.3915 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H03 compound treatment -0.7035 -0.579 -0.44 -0.3736 -0.323 -0.3 0.079754601 0.0929561616309696 0.0932991742549825 -0.374 -0.6904 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H04 compound treatment -2.7689 -2.64 -2.02 -1.1753 -1.12 -1.04 -1.2039801 -1.19077853936903 -1.19517256838487 -2.4564 -0.9572 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H05 compound treatment 1.848 1.97 1.07 0.6722 0.723 0.67 0.689473684 0.70267524463097 0.705268149450412 1.4136 0.9758 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H06 compound treatment -0.5405 -0.416 -0.32 -0.3056 -0.255 -0.24 -0.953271028 -0.94006946736903 -0.943538368075546 -0.8644 -0.8449 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H07 compound treatment -0.0932 0.0314 0.02 0.4659 0.516 0.48 0.754601227 0.76780278763097 0.770636016158146 0.7348 0.8099 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H08 compound treatment 1.031 1.16 0.87 0.0327 0.083 0.08 -0.801932367 -0.78873080636903 -0.791641260273168 0.089 0.0756 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H09 compound treatment -0.3058 -0.181 -0.14 -0.4923 -0.442 -0.41 0.130769231 0.14397079163097 0.144502050647608 -0.2327 -0.5108 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H10 compound treatment 1.8681 1.99 1.08 2.5463 2.6 1.39 2.349881797 2.36308335763097 1.45023074220774 2.2636 0.9922 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H11 compound treatment -3.6166 -3.49 -2.66 -0.1852 -0.135 -0.12 -0.710144928 -0.69694336736903 -0.699515121290827 -2.0144 -0.7304 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H12 compound treatment 2.6429 2.77 1.19 0.8217 0.872 0.81 1.015037594 1.02823915463097 1.02463972271701 1.7462 0.988 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H13 compound treatment 3.4235 3.55 1.27 2.3858 2.44 1.37 1.252336449 1.26553800963097 1.13354973105841 2.1768 0.9971 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H14 compound treatment -0.5236 -0.399 -0.3 -1.1152 -1.06 -0.99 -0.470588235 -0.45738667436903 -0.459074452786417 -1.0101 -0.8943 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H15 compound treatment -0.1366 -0.0119 -0.01 0.1703 0.221 0.2 0.308080808 0.32128236863097 0.322467915735966 0.2989 0.7827 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H16 compound treatment 0.1186 0.243 0.19 0.267 0.317 0.29 -0.194285714 -0.18108415336903 -0.181752362442258 0.1719 0.4382 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H17 compound treatment -0.2167 -0.092 -0.07 -0.1921 -0.142 -0.13 -0.511235955 -0.49803439436903 -0.499872164791817 -0.4049 -0.7764 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H18 compound treatment -0.2857 -0.161 -0.12 -0.9855 -0.935 -0.87 -1.035928144 -1.02272658336903 -1.02650049273506 -1.1635 -0.8628 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H19 compound treatment -2.2566 -2.13 -1.63 -3.4777 -3.43 -3.17 -3.633333333 -3.62013177236903 -3.63349022948178 -4.8694 -0.9564 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H20 compound treatment 2.2486 2.37 1.14 1.411 1.46 1.13 1.063953488 1.07715504863097 1.04896918987039 1.9172 0.9993 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H21 compound treatment 0.4766 0.601 0.46 0.5659 0.616 0.57 0.421052632 0.43425419263097 0.435856611098874 0.846 0.9928 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H22 compound treatment -0.5645 -0.44 -0.34 -0.3965 -0.346 -0.32 -0.575057737 -0.56185617636903 -0.563929452179829 -0.7044 -0.9645 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H23 mock treatment 0.3567 0.481 0.37 0.5969 0.647 0.6 0.301282051 0.31448361163097 0.31564407100173 0.7403 0.9608 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 H24 mock treatment 0.0472 0.172 0.13 0.5026 0.553 0.51 0.523489933 0.53669149363097 0.538671910574675 0.6823 0.9042 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I01 compound treatment 1.6915 1.82 1.04 1.7742 1.82 1.24 1.58490566 1.59810722063097 1.25510055215073 2.0406 0.9967 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I02 compound treatment -1.3904 -1.27 -0.97 -1.7684 -1.72 -1.59 -1.548507463 -1.53530590236903 -1.54097125361626 -2.3658 -0.9791 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I03 compound treatment -3.6195 -3.49 -2.67 -2.6901 -2.64 -2.44 -2.926724138 -2.91352257736903 -2.92427361319979 -4.6393 -0.9973 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I04 compound treatment 0.1022 0.227 0.17 0.5203 0.571 0.53 0.583333333 0.59653489363097 0.598736135545324 0.7507 0.9187 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I05 compound treatment -0.5937 -0.469 -0.36 1.1685 1.22 1.04 3.711864407 3.72506596763097 1.65355320140018 1.351 0.6795 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I06 compound treatment 2.4155 2.54 1.16 0.824 0.874 0.81 1.709359606 1.72256116663097 1.29357074795773 1.886 0.9828 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I07 compound treatment 0.2346 0.359 0.27 0.6076 0.658 0.61 -0.347368421 -0.33416686036903 -0.335399951856697 0.3164 0.4232 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I08 compound treatment -2.4545 -2.33 -1.78 -0.6689 -0.619 -0.57 -1.634615385 -1.62141382436903 -1.6273969179128 -2.2968 -0.9271 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I09 compound treatment -0.3299 -0.205 -0.16 -0.1268 -0.0764 -0.07 -0.386503067 -0.37330150636903 -0.374679006547619 -0.3476 -0.8433 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I10 compound treatment 3.0 3.12 1.23 3.405 3.46 1.51 2.134387352 2.14758891263097 1.40395571092159 2.3927 0.9966 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I11 compound treatment -2.2674 -2.14 -1.64 -3.5 -3.45 -3.19 -3.210526316 -3.19732475536903 -3.20912303463227 -4.6411 -0.9641 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I12 compound treatment 0.0081 0.133 0.1 -0.1053 -0.0549 -0.05 0.019163763 0.0323653236309696 0.0324847532028334 0.0478 0.4058 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I13 compound treatment -2.9409 -2.82 -2.15 -2.209 -2.16 -2.0 -2.460227273 -2.44702571236903 -2.45605535274896 -3.8128 -0.9963 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I14 compound treatment 0.5804 0.705 0.54 -0.1055 -0.0552 -0.05 -0.67539267 -0.66219110936903 -0.664634625818477 -0.1026 -0.1198 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I15 compound treatment 0.6181 0.743 0.57 1.0294 1.08 0.99 -0.132867133 -0.11966557236903 -0.120107143979369 0.8271 0.7233 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I16 compound treatment -1.8374 -1.71 -1.31 -1.3407 -1.29 -1.19 0.158940397 0.17214195763097 0.172777169579846 -1.3447 -0.7558 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I17 compound treatment 0.665 0.79 0.6 0.2083 0.259 0.24 1.875 1.88820156063097 1.3400798190062 1.2599 0.8463 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I18 compound treatment 0.1293 0.254 0.19 0.448 0.498 0.46 0.197368421 0.21056998163097 0.211346994802236 0.5003 0.9209 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I19 compound treatment 0.1316 0.256 0.2 0.089 0.139 0.13 0.315286624 0.32848818463097 0.329700321537126 0.3777 0.9339 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I20 compound treatment -2.221 -2.1 -1.6 -1.0106 -0.96 -0.89 -1.879069767 -1.86586820636903 -1.87275334812079 -2.5182 -0.9617 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I21 compound treatment -0.3166 -0.192 -0.15 -0.9865 -0.936 -0.87 -1.727848101 -1.71464654036903 -1.72097366703549 -1.5787 -0.8169 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I22 compound treatment -1.0 -0.875 -0.67 -0.0479 0.00237 0.0 0.379310345 0.39251190563097 0.393960293089579 -0.1569 -0.2024 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I23 mock treatment -0.3816 -0.257 -0.2 -1.7923 -1.74 -1.61 -1.587412587 -1.57421102636903 -1.58001993936017 -1.9567 -0.8633 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 I24 mock treatment 0.3095 0.434 0.33 0.6364 0.687 0.64 0.153846154 0.16704771463097 0.167664128582725 0.6552 0.8898 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J01 compound treatment 0.763 0.888 0.68 0.2439 0.294 0.27 0.046511628 0.0597131886309696 0.0599335331155214 0.583 0.7958 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J02 compound treatment 1.9291 2.05 1.09 1.2091 1.26 1.06 0.843575419 0.85677697963097 0.859938527126269 1.7371 0.9949 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J03 compound treatment -0.16 -0.0354 -0.03 0.5042 0.555 0.51 0.73943662 0.75263818063097 0.755415451042536 0.717 0.7847 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J04 compound treatment 3.7128 3.84 1.29 1.0526 1.1 1.0 3.3875 3.40070156063097 1.61530132899765 2.2553 0.9817 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J05 compound treatment -1.8566 -1.73 -1.32 -2.962 -2.91 -2.7 -2.591194969 -2.57799340836903 -2.58750632572897 -3.8135 -0.9621 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J06 compound treatment 0.7909 0.916 0.7 0.1137 0.164 0.15 0.701183432 0.71438499263097 0.71702110697324 0.9051 0.8938 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J07 compound treatment 1.2591 1.38 0.94 0.7268 0.777 0.72 2.588541667 2.60174322763097 1.49565206726019 1.8215 0.955 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J08 compound treatment 1.53 1.65 1.01 -0.0622 -0.0119 -0.01 1.341772152 1.35497371263097 1.16932370448298 1.2509 0.8101 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J09 compound treatment 0.2976 0.422 0.32 1.4507 1.5 1.14 0.885826772 0.89902833263097 0.902345789613132 1.3676 0.9164 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J10 compound treatment 3.2113 3.34 1.25 1.247 1.3 1.07 3.52866242 3.54186398063097 1.63253753997824 2.286 0.9848 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J11 compound treatment 0.6212 0.746 0.57 -0.2087 -0.158 -0.15 -0.006134969 0.0070665916309696 0.00709266768763585 0.248 0.422 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J12 compound treatment 2.0661 2.19 1.11 1.7887 1.84 1.24 3.591549296 3.60475085663097 1.63991664481037 2.3044 0.986 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J13 compound treatment -0.7106 -0.586 -0.45 -0.3 -0.25 -0.23 -0.326666667 -0.31346510636903 -0.3146218074073 -0.5733 -0.9658 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J14 compound treatment -2.7267 -2.6 -1.99 -2.7491 -2.7 -2.5 -2.819047619 -2.80584605836903 -2.81619976276227 -4.2151 -0.9903 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J15 compound treatment 0.1878 0.312 0.24 0.3765 0.427 0.4 0.503703704 0.51690526463097 0.518812669455741 0.6654 0.9582 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J16 compound treatment -0.977 -0.852 -0.65 -0.6806 -0.63 -0.58 -0.2578125 -0.24461093936903 -0.245513565281106 -0.8543 -0.9411 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J17 compound treatment -5.7773 -5.65 -4.31 -5.0578 -5.01 -4.64 -7.018292683 -7.00509112236903 -7.03094023925568 -9.2268 -0.9751 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J18 compound treatment 0.7987 0.923 0.7 0.7842 0.835 0.77 0.993127148 1.00632870863097 1.01004210906522 1.4361 0.9878 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J19 compound treatment 1.6571 1.78 1.04 1.7222 1.77 1.22 1.358885017 1.37208657763097 1.17588616409005 1.983 0.9976 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J20 compound treatment 1.593 1.72 1.02 1.8764 1.93 1.26 0.854304636 0.86750619663097 0.870707335443426 1.8211 0.9885 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J21 compound treatment -0.59 -0.465 -0.36 -0.7595 -0.709 -0.66 -1.008888889 -0.995687328369031 -0.999361461607837 -1.1611 -0.9308 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J22 compound treatment -0.3134 -0.189 -0.14 0.1606 0.211 0.2 -1.060810811 -1.04760925036903 -1.05147497795077 -0.5774 -0.5351 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J23 mock treatment 0.5876 0.712 0.54 0.3952 0.445 0.41 0.390977444 0.40417900463097 0.405670444235584 0.7862 0.9904 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 J24 mock treatment 0.3237 0.448 0.34 0.759 0.809 0.75 0.672727273 0.68592883363097 0.688459943403379 1.0277 0.9572 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K01 compound treatment 0.6919 0.817 0.62 0.3701 0.42 0.39 -0.007042254 0.0061593066309696 0.00618203476316138 0.5881 0.8004 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K02 compound treatment 0.1579 0.283 0.22 1.1574 1.21 1.04 0.023584906 0.0367864666309696 0.0369222104291843 0.7462 0.7022 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K03 compound treatment -0.8889 -0.764 -0.58 0.5419 0.592 0.55 0.578512397 0.59171395763097 0.593897410063933 0.3228 0.3238 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K04 compound treatment 0.9726 1.1 0.84 1.0195 1.07 0.98 0.664596273 0.67779783363097 0.680298939629591 1.4428 0.9893 1394262 TimTec1_001280 COC(=O)[C@H]1[C@H](c2ccccc2)[C@@](C#N)([C@@H]3C=CC(=C(C)N13)C(=O)OC)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K05 compound treatment 1.9017 2.03 1.08 1.1703 1.22 1.05 1.455696203 1.46889776363097 1.21143839764777 1.9286 0.998 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K06 compound treatment 0.8622 0.987 0.75 1.284 1.33 1.09 0.428571429 0.44177298963097 0.443403152814696 1.319 0.9451 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K07 compound treatment -0.3832 -0.259 -0.2 0.6169 0.667 0.62 0.477419355 0.49062091563097 0.492431329967292 0.5271 0.6473 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K08 compound treatment -2.7078 -2.58 -1.97 -2.1193 -2.07 -1.92 -1.842105263 -1.82890370236903 -1.83565244335628 -3.304 -0.9996 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K09 compound treatment -0.5435 -0.419 -0.32 -0.6238 -0.573 -0.53 -0.563432836 -0.55023127536903 -0.552261654746436 -0.81 -0.9757 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K10 compound treatment 0.5073 0.632 0.48 0.8303 0.881 0.82 0.041860465 0.0550620256309696 0.0552652071045133 0.7811 0.8231 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K11 compound treatment -0.8741 -0.749 -0.57 -1.1466 -1.1 -1.02 -0.866666667 -0.85346510636903 -0.856614432895671 -1.4108 -0.9756 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K12 compound treatment 2.2992 2.42 1.15 2.9449 3.0 1.45 1.918699187 1.93190074763097 1.35155432859085 2.2811 0.9954 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K13 compound treatment -2.9617 -2.84 -2.16 0.141 0.191 0.18 -0.028368794 -0.0151672333690304 -0.0152232011760659 -1.1565 -0.5324 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K14 compound treatment 0.674 0.799 0.61 0.8819 0.932 0.86 -0.016304348 -0.0031027873690304 -0.00311423680087581 0.8485 0.8029 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K15 compound treatment 0.6 0.725 0.55 0.3836 0.434 0.4 1.076271186 1.08947274663097 1.05492922865386 1.1603 0.923 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K16 compound treatment 0.3242 0.449 0.34 -0.5075 -0.457 -0.42 -0.606936416 -0.59373485536903 -0.595925765010035 -0.3907 -0.484 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K17 compound treatment 0.2678 0.392 0.3 0.4021 0.452 0.42 0.339181287 0.35238284763097 0.35368315697144 0.619 0.9908 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K18 compound treatment -0.1902 -0.0656 -0.05 -0.3381 -0.288 -0.27 -0.35 -0.33679843936903 -0.33804124150742 -0.3779 -0.8721 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K19 compound treatment 3.3074 3.43 1.26 2.6906 2.74 1.42 2.386740331 2.39994189163097 1.45761727883462 2.387 0.9981 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K20 compound treatment 1.92 2.04 1.09 1.7148 1.77 1.22 2.916230366 2.92943192663097 1.54993618365099 2.2272 0.9888 1628961 TimTec1_001296 CC1(C)C(C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K21 compound treatment 2.4439 2.57 1.17 0.9397 0.99 0.92 1.583892617 1.59709417763097 1.25477366107274 1.9277 0.9918 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K22 compound treatment -2.7078 -2.58 -1.97 -2.4591 -2.41 -2.23 -0.874524715 -0.86132315436903 -0.864501477463696 -2.925 -0.9436 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K23 mock treatment 0.4309 0.556 0.42 0.0811 0.131 0.12 -0.019480519 -0.0062789583690304 -0.00630212802178327 0.3114 0.7059 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 K24 mock treatment 0.25 0.375 0.29 0.3291 0.379 0.35 0.138211382 0.15141294263097 0.151971663536073 0.4556 0.9537 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L01 compound treatment 1.3791 1.5 0.97 0.3333 0.384 0.36 0.541176471 0.55437803163097 0.556423712734711 1.0875 0.9256 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L02 compound treatment -4.3184 -4.19 -3.2 -3.6877 -3.64 -3.37 -5.910958904 -5.89775734336903 -5.91952034634426 -7.2099 -0.9581 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L03 compound treatment -0.156 -0.0314 -0.02 0.4554 0.506 0.47 0.595800525 0.60900208563097 0.611249332072264 0.6094 0.7911 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L04 compound treatment -0.3016 -0.177 -0.14 -0.9914 -0.941 -0.87 -0.955555556 -0.94235399536903 -0.945831326091697 -1.1272 -0.8717 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L05 compound treatment 0.0851 0.21 0.16 -0.1765 -0.126 -0.12 -0.234848485 -0.22164692436903 -0.222464811981839 -0.1035 -0.3473 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L06 compound treatment 0.8032 0.928 0.71 0.7052 0.755 0.7 0.064285714 0.0774872746309696 0.0777732063318104 0.8576 0.859 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L07 compound treatment 0.5705 0.695 0.53 0.6475 0.698 0.65 0.430107527 0.44330908763097 0.444944919088821 0.9362 0.9886 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L08 compound treatment -0.041 0.0836 0.06 0.1176 0.168 0.16 -0.006993007 0.0062085536309696 0.00623146348691587 0.1302 0.7741 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L09 compound treatment 0.1255 0.25 0.19 -0.3532 -0.303 -0.28 -0.3125 -0.29929843936903 -0.300402864737394 -0.2252 -0.4969 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L10 compound treatment 2.5472 2.67 1.18 2.3407 2.39 1.36 1.59602649 1.60922805063097 1.25867384263686 2.192 0.9984 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L11 compound treatment -0.8784 -0.754 -0.58 -0.1133 -0.063 -0.06 0.353982301 0.36718386163097 0.368538787411718 -0.153 -0.2231 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L12 compound treatment 3.1078 3.23 1.24 -0.3011 -0.251 -0.23 0.368 0.38120156063097 0.382608212382673 0.8043 0.6089 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L13 compound treatment -2.744 -2.62 -2.0 -0.2288 -0.178 -0.17 0.178947368 0.19214892863097 0.192857967247179 -1.1381 -0.5648 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L14 compound treatment -3.9339 -3.81 -2.91 -1.8523 -1.8 -1.67 -2.992481203 -2.97927964236903 -2.99027332487342 -4.368 -0.9725 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L15 compound treatment 1.2552 1.38 0.94 1.9019 1.95 1.27 2.090909091 2.10411065163097 1.393921564076 2.0781 0.9875 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L16 compound treatment -4.9091 -4.78 -3.65 -2.2127 -2.16 -2.0 -4.683417085 -4.67021552436903 -4.68744884009133 -5.9702 -0.9522 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L17 compound treatment -0.7612 -0.637 -0.49 -0.52 -0.47 -0.43 -1.414814815 -1.40161325436903 -1.40678527343476 -1.3438 -0.8666 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L18 compound treatment -0.9394 -0.815 -0.62 -0.5704 -0.52 -0.48 -0.592 -0.57879843936903 -0.580934232929986 -0.9724 -0.9945 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L19 compound treatment -1.702 -1.58 -1.2 -1.3916 -1.34 -1.24 -1.878378378 -1.86517681736903 -1.87205940786275 -2.4928 -0.9781 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L20 compound treatment 2.5072 2.63 1.18 1.925 1.98 1.27 1.638297872 1.65149943263097 1.27200698829221 2.1477 0.9993 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L21 compound treatment -0.8267 -0.702 -0.54 -1.6393 -1.59 -1.47 -2.553072626 -2.53987106536903 -2.5492433094839 -2.6306 -0.8793 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L22 compound treatment -0.1858 -0.0611 -0.05 0.4604 0.511 0.47 0.101449275 0.11465083563097 0.115073902626046 0.3125 0.6392 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L23 mock treatment 0.2802 0.405 0.31 0.4393 0.49 0.45 0.377622378 0.39082393863097 0.392266097411676 0.6666 0.9884 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 L24 mock treatment 0.2613 0.386 0.29 0.0874 0.138 0.13 0.338842975 0.35204453563097 0.353343596584192 0.4477 0.9378 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M01 compound treatment 1.3959 1.52 0.98 1.0123 1.06 0.98 -0.464968153 -0.45176659236903 -0.453433632418565 0.8665 0.5958 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M02 compound treatment 3.4343 3.56 1.27 2.3236 2.37 1.35 3.827004219 3.84020577963097 1.66604581706285 2.4783 0.993 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M03 compound treatment -0.0237 0.101 0.08 2.2935 2.34 1.35 0.965517241 0.97871880163097 0.982330320205187 1.3903 0.8324 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M04 compound treatment 5.1712 5.3 1.38 2.3774 2.43 1.36 2.952879581 2.96608114163097 1.55551013883023 2.4842 0.9982 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M05 compound treatment -0.8889 -0.764 -0.58 -0.2111 -0.161 -0.15 -0.161290323 -0.14808876236903 -0.148635216892063 -0.5085 -0.8202 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M06 compound treatment -1.675 -1.55 -1.18 -0.5906 -0.54 -0.5 -0.520833333 -0.50763177236903 -0.50950495756964 -1.2661 -0.9162 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M07 compound treatment -1.3732 -1.25 -0.95 -1.7742 -1.72 -1.6 -1.0 -0.98679843936903 -0.990439772187866 -2.0435 -0.9702 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M08 compound treatment 1.3613 1.49 0.97 1.2485 1.3 1.08 1.883458647 1.89666020763097 1.34232531303384 1.9541 0.9904 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M09 compound treatment -1.7424 -1.62 -1.23 -2.7942 -2.74 -2.54 -3.015706806 -3.00250524536903 -3.01358463144475 -3.9196 -0.9489 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M10 compound treatment -2.5121 -2.39 -1.82 -3.2569 -3.21 -2.97 -2.503184713 -2.48998315236903 -2.49917130773019 -4.209 -0.9817 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M11 compound treatment -0.5625 -0.438 -0.33 -0.6519 -0.602 -0.56 -0.539007092 -0.52580553136903 -0.527745778598164 -0.8192 -0.9788 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M12 compound treatment 0.0476 0.172 0.13 0.0659 0.116 0.11 0.316091954 0.32929351463097 0.330508623242838 0.3288 0.8849 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M13 compound treatment 0.1006 0.225 0.17 0.521 0.571 0.53 0.151315789 0.16451734963097 0.16512442641644 0.5 0.8617 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M14 compound treatment 1.3176 1.44 0.96 0.4036 0.454 0.42 0.598930481 0.61213204163097 0.61439083775764 1.1492 0.9486 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M15 compound treatment 1.5402 1.66 1.01 1.413 1.46 1.13 1.1 1.11320156063097 1.06622930075634 1.8528 0.9989 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M16 compound treatment 1.3659 1.49 0.97 0.7625 0.813 0.75 0.897435897 0.91063745763097 0.913997752832341 1.5214 0.9946 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M17 compound treatment -0.1682 -0.0436 -0.03 1.0273 1.08 0.98 0.741258741 0.75446030163097 0.757244295755032 0.9866 0.7939 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M18 compound treatment 0.0443 0.169 0.13 -0.8763 -0.826 -0.76 -1.331395349 -1.31819378836903 -1.32305798566776 -1.131 -0.7375 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M19 compound treatment -0.8388 -0.714 -0.54 1.5427 1.59 1.17 0.902439024 0.91564058463097 0.919019341607122 0.8929 0.5629 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M20 compound treatment -0.7328 -0.608 -0.46 -0.5867 -0.536 -0.5 -0.816666667 -0.80346510636903 -0.806429930535637 -1.0203 -0.9674 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M21 compound treatment 1.6028 1.73 1.02 1.5851 1.64 1.18 0.850980392 0.86418195263097 0.867370824826159 1.7765 0.9921 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M22 compound treatment 0.9602 1.08 0.83 1.4964 1.55 1.16 0.471698113 0.48489967363097 0.486688976314265 1.4278 0.9489 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M23 mock treatment -0.051 0.0737 0.06 -0.1071 -0.0568 -0.05 -0.006024096 0.0071774646309696 0.00720394981423913 0.0062 0.0807 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 M24 mock treatment 0.3438 0.468 0.36 0.168 0.218 0.2 0.390374332 0.40357589263097 0.405065106723837 0.5569 0.9656 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N01 compound treatment 4.6457 4.77 1.36 3.6536 3.7 1.53 2.4875 2.50070156063097 1.4770978132399 2.5219 0.9987 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N02 compound treatment -0.389 -0.264 -0.2 -0.1417 -0.0914 -0.08 -0.025688073 -0.0124865123690304 -0.0125325881890441 -0.1726 -0.7875 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N03 compound treatment 1.391 1.52 0.97 1.0449 1.1 0.99 1.418604651 1.43180621163097 1.19812343486304 1.8278 0.9954 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N04 compound treatment 3.6043 3.73 1.29 2.0049 2.06 1.29 3.006451613 3.01965317363097 1.56349563717141 2.3903 0.9956 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N05 compound treatment -0.4582 -0.334 -0.25 -0.3766 -0.326 -0.3 0.220779221 0.23398078163097 0.234844181759241 -0.1858 -0.4043 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N06 compound treatment 2.2192 2.34 1.14 1.5266 1.58 1.17 1.295454545 1.30865610563097 1.1511146273149 1.9945 0.9999 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N07 compound treatment 2.3929 2.52 1.16 2.0509 2.1 1.3 1.945337621 1.95853918163097 1.35839857186053 2.205 0.9979 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N08 compound treatment -3.4591 -3.33 -2.54 -3.5033 -3.45 -3.2 -5.588571429 -5.57536986836903 -5.5959432463446 -6.5459 -0.9447 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N09 compound treatment -0.1555 -0.0308 -0.02 1.047 1.1 0.99 0.956081081 0.96928264163097 0.972859340329394 1.1218 0.8066 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N10 compound treatment -0.1845 -0.0599 -0.05 -0.314 -0.264 -0.24 1.046357616 1.05955917663097 1.04034082022451 0.4333 0.4051 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N11 compound treatment -2.301 -2.18 -1.66 -1.5435 -1.49 -1.38 -1.587412587 -1.57421102636903 -1.58001993936017 -2.6693 -0.9971 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N12 compound treatment -0.0505 0.0742 0.06 -0.3609 -0.311 -0.29 -0.145922747 -0.13272118636903 -0.133210933811263 -0.2103 -0.6531 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N13 compound treatment 0.3216 0.446 0.34 -0.0135 0.0369 0.03 -0.587121212 -0.57391965136903 -0.576037441971984 -0.1163 -0.1736 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N14 compound treatment -2.7117 -2.59 -1.97 -2.1447 -2.09 -1.94 -0.69047619 -0.67727462936903 -0.679773804719229 -2.6519 -0.9306 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N15 compound treatment 0.6692 0.794 0.61 0.601 0.651 0.6 0.436781609 0.44998316963097 0.451643628766422 0.9587 0.9916 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N16 compound treatment 0.0735 0.198 0.15 0.0 0.0503 0.05 0.305555556 0.31875711663097 0.319933345436893 0.2989 0.8375 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N17 compound treatment -0.5475 -0.423 -0.32 -0.5635 -0.513 -0.48 -0.675862069 -0.66266050836903 -0.665105756922943 -0.8447 -0.9611 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N18 compound treatment 0.9857 1.11 0.85 1.2178 1.27 1.06 0.853881279 0.86708283963097 0.870282416236113 1.6057 0.9946 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N19 compound treatment 3.632 3.76 1.29 2.607 2.66 1.4 1.570422535 1.58362409563097 1.25040491122622 2.2756 0.9988 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N20 compound treatment 0.137 0.262 0.2 -0.1559 -0.106 -0.1 -0.839779006 -0.82657744536903 -0.829627555157465 -0.4201 -0.4892 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N21 compound treatment -0.1159 0.0087 0.01 -1.8697 -1.82 -1.68 0.45215311 0.46535467063097 0.467071851330658 -0.6992 -0.3999 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N22 compound treatment 0.3079 0.433 0.33 -1.5791 -1.53 -1.42 -1.786363636 -1.77316207536903 -1.77970512712161 -1.6543 -0.7199 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N23 mock treatment -0.2358 -0.111 -0.08 -0.5875 -0.537 -0.5 -0.743421053 -0.730219492369031 -0.732914036762733 -0.7593 -0.8533 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 N24 mock treatment 0.3697 0.494 0.38 0.437 0.487 0.45 0.02962963 0.0428311906309696 0.0429892397460595 0.5031 0.8532 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O01 compound treatment 0.3182 0.443 0.34 -0.2925 -0.242 -0.22 0.057971014 0.0711725746309696 0.0714352047907522 0.1069 0.2595 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O02 compound treatment 1.4066 1.53 0.98 1.2396 1.29 1.07 1.239766082 1.25296764263097 1.12831269002131 1.8353 0.9983 1714891 TimTec1_001366 COc1cc(OC)cc(c1)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@H]3N2C=Cc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O03 compound treatment 0.9139 1.04 0.79 1.7877 1.84 1.24 1.284482759 1.29768431963097 1.14670256521165 1.8351 0.9839 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O04 compound treatment 1.5911 1.72 1.02 1.0305 1.08 0.99 0.75 0.76320156063097 0.766017810413335 1.6019 0.9926 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O05 compound treatment 0.5794 0.704 0.54 0.4137 0.464 0.43 0.435064935 0.44826649563097 0.449920620158334 0.818 0.9951 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O06 compound treatment 1.5165 1.64 1.01 1.28 1.33 1.09 1.068965517 1.08216707763097 1.05140218543316 1.8148 0.9995 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O07 compound treatment -3.0226 -2.9 -2.21 -3.6406 -3.59 -3.32 -3.76969697 -3.75649540936903 -3.77035705473876 -5.373 -0.9784 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O08 compound treatment -0.4986 -0.374 -0.29 -0.012 0.0383 0.04 1.634146341 1.64734790163097 1.27071468827186 0.5894 0.4524 1195667 TimTec1_001372 Cc1ccc(cc1)C(=O)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@]3(C)C=Cc4ccccc4N23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O09 compound treatment -0.5369 -0.412 -0.31 0.391 0.441 0.41 0.272151899 0.28535345963097 0.286406427365887 0.2197 0.3723 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O10 compound treatment 2.2342 2.36 1.14 1.4595 1.51 1.15 0.873287671 0.88648923163097 0.889760418738588 1.833 0.9937 3210392 TimTec1_001374 COC(=O)c1ccc(cc1)[C@@H]2[C@H]3CC(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O11 compound treatment -1.6968 -1.57 -1.2 -1.5276 -1.48 -1.37 -1.046511628 -1.03331006736903 -1.03712303029057 -2.0812 -0.9937 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O12 compound treatment -1.9349 -1.81 -1.38 -0.9051 -0.855 -0.79 -0.852459016 -0.83925745536903 -0.84235435499287 -1.7408 -0.9665 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O13 compound treatment 0.4021 0.527 0.4 0.3055 0.356 0.33 0.255 0.26820156063097 0.269191237048996 0.5777 0.987 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O14 compound treatment -2.9057 -2.78 -2.12 -2.1386 -2.09 -1.93 -2.214285714 -2.20108415336903 -2.20920625778764 -3.6172 -0.9985 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O15 compound treatment -0.2717 -0.147 -0.11 -0.329 -0.279 -0.26 -1.032258065 -1.01905650436903 -1.02281687097032 -0.8043 -0.7582 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O16 compound treatment 0.3442 0.469 0.36 0.3913 0.442 0.41 0.207865169 0.22106672963097 0.221882476297809 0.5707 0.9725 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O17 compound treatment 0.2568 0.381 0.29 -1.2032 -1.15 -1.07 0.16015625 0.17335781063097 0.173997509134806 -0.3478 -0.3105 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O18 compound treatment -0.0833 0.0413 0.03 -0.4472 -0.397 -0.37 -0.233502538 -0.22030097736903 -0.221113898373879 -0.3216 -0.7479 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O19 compound treatment 2.9567 3.08 1.23 1.6854 1.74 1.21 1.441176471 1.45437803163097 1.20627001296661 2.1053 1.0 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O20 compound treatment -1.1736 -1.05 -0.8 0.4438 0.494 0.46 0.040268456 0.0534700166309696 0.0536673235161594 -0.167 -0.1808 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O21 compound treatment 2.5679 2.69 1.18 1.8383 1.89 1.25 1.967105263 1.98030682363097 1.36390924779385 2.1934 0.9983 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O22 compound treatment -0.8733 -0.749 -0.57 -1.3958 -1.35 -1.25 -0.987394958 -0.97419339736903 -0.977788216987919 -1.6137 -0.9584 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O23 mock treatment -0.1694 -0.0447 -0.03 -0.5871 -0.537 -0.5 -0.258992806 -0.24579124536903 -0.246698226665958 -0.4491 -0.8078 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 O24 mock treatment -0.0585 0.0662 0.05 -0.8529 -0.803 -0.74 -0.113043478 -0.0998419173690304 -0.100210338756729 -0.4578 -0.6091 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P01 compound treatment -1.3321 -1.21 -0.92 -1.134 -1.08 -1.0 -0.763313609 -0.75011204836903 -0.752879997233316 -1.546 -0.9932 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P02 compound treatment -0.1047 0.02 0.02 -0.1963 -0.146 -0.14 -0.531746032 -0.51854447136903 -0.520457924944037 -0.3697 -0.6873 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P03 compound treatment -0.1632 -0.0385 -0.03 -1.0754 -1.03 -0.95 -1.562913907 -1.54971234636903 -1.55543085807462 -1.463 -0.8028 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P04 compound treatment 0.5316 0.656 0.5 0.8182 0.868 0.8 -0.050632911 -0.0374313503690304 -0.0375694738186776 0.7317 0.7718 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P05 compound treatment 0.0778 0.202 0.15 -0.1722 -0.122 -0.11 0.183333333 0.19653489363097 0.19726011666505 0.1379 0.5019 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P06 compound treatment 0.4912 0.616 0.47 1.7045 1.75 1.22 0.939849624 0.95305118463097 0.956567988486928 1.5267 0.9434 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P07 compound treatment -1.3224 -1.2 -0.91 -2.1232 -2.07 -1.92 -1.832298137 -1.81909657636903 -1.82580912859844 -2.69 -0.9599 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P08 compound treatment 2.5575 2.68 1.18 0.4375 0.488 0.45 1.052238806 1.06544036663097 1.04323988890298 1.5455 0.9424 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P09 compound treatment -2.0785 -1.95 -1.49 -0.7571 -0.707 -0.65 -0.233082707 -0.21988114636903 -0.220692518177673 -1.3661 -0.8314 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P10 compound treatment 1.9217 2.05 1.09 3.2694 3.32 1.49 2.689189189 2.70239074963097 1.513233463558 2.3634 0.9898 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P11 compound treatment -1.7393 -1.61 -1.23 -0.2056 -0.155 -0.14 -0.264 -0.25079843936903 -0.251723897448161 -0.9397 -0.7424 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P12 compound treatment 1.8146 1.94 1.07 0.3468 0.397 0.37 0.572519084 0.58572064463097 0.587881981456074 1.1682 0.9176 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P13 compound treatment 3.05 3.17 1.24 1.8608 1.91 1.26 1.2734375 1.28663906063097 1.14222167847438 2.0995 0.9991 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P14 compound treatment -0.3484 -0.224 -0.17 -1.7793 -1.73 -1.6 -2.168 -2.15479843936903 -2.16274974731827 -2.2716 -0.8425 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P15 compound treatment 0.5089 0.634 0.48 0.2585 0.309 0.29 0.414438503 0.42764006363097 0.429218075650672 0.692 0.979 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P16 compound treatment -3.488 -3.36 -2.57 0.0452 0.0955 0.09 -1.613138686 -1.59993712536903 -1.60584096887977 -2.3579 -0.7785 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P17 compound treatment 0.2919 0.417 0.32 0.269 0.319 0.3 0.046153846 0.0593554066309696 0.0595744308830538 0.3886 0.8869 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P18 compound treatment 0.1227 0.247 0.19 0.5573 0.608 0.56 0.207407407 0.22060896763097 0.221423025134423 0.5616 0.8867 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P19 compound treatment 1.5367 1.66 1.01 1.289 1.34 1.09 1.138686131 1.15188769163097 1.08415773177121 1.8382 0.9994 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P20 compound treatment -0.9214 -0.797 -0.61 -1.4115 -1.36 -1.26 -1.241176471 -1.22797491036903 -1.23250619574955 -1.7903 -0.9601 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P21 compound treatment -1.2485 -1.12 -0.86 1.2335 1.28 1.07 1.46031746 1.47351902063097 1.2130717206225 0.8227 0.4494 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P22 compound treatment -1.6083 -1.48 -1.13 0.2565 0.307 0.28 -0.195945946 -0.18274438536903 -0.183418720776703 -0.5955 -0.504 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P23 mock treatment 0.3736 0.498 0.38 0.5185 0.569 0.53 0.156521739 0.16972329963097 0.170349586617664 0.622 0.9261 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2066 P24 mock treatment 0.5924 0.717 0.55 0.5045 0.555 0.51 0.345177665 0.35837922563097 0.359701661889293 0.8202 0.9855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A01 compound treatment -1.0899 -0.965 -0.74 -0.7303 -0.68 -0.63 -1.241610738 -1.22840917736903 -1.23294206521528 -1.5006 -0.9569 1609023 TimTec1_001409 COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A02 compound treatment -0.2216 -0.0969 -0.07 -0.6914 -0.641 -0.59 -0.021126761 -0.0079252003690304 -0.00795444473246702 -0.39 -0.6519 3210400 TimTec1_001410 CCN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A03 compound treatment -0.2249 -0.1 -0.08 0.341 0.391 0.36 -0.259803922 -0.24660236136903 -0.247512335722283 0.0221 0.0497 3210401 TimTec1_001411 OCC1OC(C(O)C1O)N2C3CCNC(=O)C3N=C2N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A04 compound treatment 0.1414 0.266 0.2 -0.2135 -0.163 -0.15 -0.408284024 -0.39508246336903 -0.396540336307026 -0.1989 -0.4229 1501937 TimTec1_001412 O=C(Nc1cccc(c1)N2CCCC2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A05 compound treatment -0.9143 -0.79 -0.6 -0.5291 -0.479 -0.44 0.688311688 0.70151324863097 0.704101865630325 -0.1974 -0.1921 1302244 TimTec1_001413 CS(=O)(=O)N(Cc1ccccc1)c2ccccc2C(=O)NC3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A06 compound treatment -1.176 -1.05 -0.8 -1.1364 -1.09 -1.01 -1.051612903 -1.03841134236903 -1.0422431292361 -1.6455 -0.9939 3082998 TimTec1_001414 Nc1nc(SCc2ccccc2)n(n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A07 compound treatment -2.0757 -1.95 -1.49 -1.2295 -1.18 -1.09 -0.582236842 -0.56903528136903 -0.571135048416138 -1.8197 -0.9416 1224047 TimTec1_001415 COc1ccccc1c2nn(CNc3ccccc3)c(=S)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A08 compound treatment -1.1745 -1.05 -0.8 -0.732 -0.682 -0.63 -1.319327731 -1.30612617036903 -1.31094583758774 -1.5839 -0.9536 3083000 TimTec1_001416 CCOC(=O)c1sc(SC)nc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A09 compound treatment -2.1695 -2.04 -1.56 -1.1753 -1.12 -1.04 -1.635135135 -1.62193357436903 -1.62791858581483 -2.4422 -0.9832 1232083 TimTec1_001417 Brc1ccc2C(=O)N(C(c3ccccc3)c4ccccc4)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A10 compound treatment -1.4176 -1.29 -0.99 0.0336 0.0839 0.08 0.664383562 0.67758512263097 0.680085443715961 -0.1322 -0.1101 1258394 TimTec1_001418 CCN(CC)C(=O)c1c[nH]c2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A11 compound treatment 1.6914 1.82 1.04 0.7123 0.763 0.71 1.977653631 1.99085519163097 1.36655360071393 1.7991 0.9679 1352649 TimTec1_001419 C(N1CCCN(Cc2ccccc2)C1c3ccncc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A12 compound treatment -0.8684 -0.744 -0.57 -0.8519 -0.802 -0.74 0.417322835 0.43052439563097 0.432113050971895 -0.5067 -0.4922 1285436 TimTec1_001420 Brc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A13 compound treatment -0.4152 -0.291 -0.22 0.0492 0.0995 0.09 -0.117021277 -0.10381971636903 -0.104202816022794 -0.135 -0.5157 3210402 TimTec1_001421 COc1cc(cc(OC)c1OC)C/2=NOC(=O)\C2=C/c3ccc(Cl)cc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A14 compound treatment 2.0762 2.2 1.11 1.8657 1.92 1.26 2.099137931 2.11233949163097 1.39584001327471 2.1753 0.9958 3083004 TimTec1_001422 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccnc4)C(=O)CC(C)(C)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A15 compound treatment -0.27 -0.145 -0.11 -0.4265 -0.376 -0.35 -0.231527094 -0.21832553336903 -0.219131164892277 -0.3917 -0.9189 3210403 TimTec1_001423 CSc1sc(C)cc1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A16 compound treatment -0.7854 -0.661 -0.5 4.0822 4.13 1.58 2.734693878 2.74789543863097 1.52090583397177 1.4964 0.666 1473282 TimTec1_001424 N=c1[nH]c(cs1)c2ccc3OCCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A17 compound treatment -1.5246 -1.4 -1.07 -4.648 -4.6 -4.26 -4.545 -4.53179843936903 -4.5485209895143 -5.7009 -0.9019 1291516 TimTec1_001425 Nc1nonc1NC(=O)CSc2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A18 compound treatment 0.3208 0.445 0.34 0.6358 0.686 0.64 0.710784314 0.72398587463097 0.726657416680988 0.9826 0.9602 1069221 TimTec1_001426 CSc1nnnn1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A19 compound treatment -0.2516 -0.127 -0.1 0.0647 0.115 0.11 0.876404494 0.88960605463097 0.892888742962574 0.5211 0.5761 1502089 TimTec1_001427 COc1ccc(cc1)C2C3CCC=C3C(=C(N)C2(C#N)C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A20 compound treatment 0.1522 0.277 0.21 0.4965 0.547 0.51 0.02173913 0.0349406906309696 0.0350696234286225 0.4345 0.7904 1057528 TimTec1_001428 CC(=O)Oc1cccc2ccc(O)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A21 compound treatment -1.7177 -1.59 -1.22 -1.6296 -1.58 -1.46 -2.22962963 -2.21642806936903 -2.22460679356193 -2.8306 -0.9672 3210521 TimTec1_001429 Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A22 compound treatment 1.1229 1.25 0.9 0.5843 0.635 0.59 0.923076923 0.93627848363097 0.939733395428555 1.4009 0.9816 1551108 TimTec1_001430 CCOC(=O)C1CCN(CC1)C(=O)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A23 mock treatment 1.434 1.56 0.99 0.9072 0.958 0.89 0.966666667 0.97986822763097 0.983483987641381 1.6488 0.9988 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 A24 mock treatment 0.2455 0.37 0.28 0.0081 0.0584 0.05 -0.338983051 -0.32578149036903 -0.326983639445602 0.0055 0.0127 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B01 compound treatment 0.4496 0.574 0.44 1.8757 1.93 1.26 0.748815166 0.76201672663097 0.76482860431995 1.4225 0.9247 1318272 TimTec1_001431 COc1ccc2nc(sc2c1)C(=O)N3CCN(C)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B02 compound treatment -1.3276 -1.2 -0.92 -1.4464 -1.4 -1.29 -1.067193676 -1.05399211536903 -1.05788139602389 -1.8871 -0.9901 1256461 TimTec1_001432 OC(=O)c1ccc(Nc2nnc(c3ccccc3)c(n2)c4ccccc4)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B03 compound treatment 0.4009 0.526 0.4 0.3806 0.431 0.4 0.752747253 0.76594881363097 0.768775200906577 0.9058 0.9489 3083011 TimTec1_001433 FC(F)(F)c1cccc(c1)c2ccc(/C=C(\C#N)/c3ccccc3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B04 compound treatment 1.2475 1.37 0.94 0.0372 0.0875 0.08 0.911111111 0.92431267163097 0.92772342901748 1.123 0.8504 3210522 TimTec1_001434 C(C1COC(=N1)C2=N[C@@H](Cc3ccccc3)CO2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B05 compound treatment 0.2398 0.364 0.28 0.4309 0.481 0.45 1.097560976 1.11076253663097 1.06507863339162 1.0327 0.8696 3083012 TimTec1_001435 Cc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B06 compound treatment 1.9574 2.08 1.09 2.1735 2.22 1.33 2.179190751 2.19239231163097 1.4140380999404 2.2131 0.9945 3210523 TimTec1_001436 C/C(=N\O)/c1ccc2OCCOCCOCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B07 compound treatment -1.3502 -1.23 -0.94 -0.6996 -0.649 -0.6 -0.446327684 -0.43312612336903 -0.434724379208112 -1.1381 -0.9533 1208416 TimTec1_001437 O=C1N(CSc2nc3ccccc3s2)c4cccc5cccc1c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B08 compound treatment -0.2456 -0.121 -0.09 -3.1488 -3.1 -2.87 0.593023256 0.60622481663097 0.608461814818565 -1.3585 -0.463 3210524 TimTec1_001438 C[C@@H]1[C@@H]2CCC3[C@@](C)(CC(=O)O)CCC[C@]3(C)C2Cc4occc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B09 compound treatment -2.289 -2.16 -1.65 -1.9744 -1.92 -1.78 -1.518656716 -1.50545515536903 -1.51101035595086 -2.8546 -0.9978 1668666 TimTec1_001439 C(SCc1ccccc1)c2cn3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B10 compound treatment -1.6781 -1.55 -1.19 -1.0773 -1.03 -0.95 -1.035928144 -1.02272658336903 -1.02650049273506 -1.8261 -0.9957 3210525 TimTec1_001440 ONC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B11 compound treatment -1.2695 -1.14 -0.87 -2.449 -2.4 -2.22 -1.159090909 -1.14588934836903 -1.15011773415128 -2.4507 -0.925 3083091 TimTec1_001441 CCCOc1ccc(/C=C/C(=O)Nc2nnc[nH]2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B12 compound treatment 2.0903 2.21 1.12 1.485 1.54 1.16 2.007407407 2.02060896763097 1.37392264854218 2.1043 0.9957 1621908 TimTec1_001442 NS(=O)(=O)c1nn2cc(nc2s1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B13 compound treatment -0.6118 -0.487 -0.37 -0.3418 -0.291 -0.27 -0.468277946 -0.45507638536903 -0.45675563871096 -0.6341 -0.9789 1239473 TimTec1_001443 Clc1c(NCc2ccccc2)cn[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B14 compound treatment -0.9487 -0.824 -0.63 -0.5097 -0.459 -0.43 -0.389380531 -0.37617897036903 -0.377567088525598 -0.8266 -0.9749 3210526 TimTec1_001444 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B15 compound treatment -0.6652 -0.541 -0.41 -0.364 -0.314 -0.29 -0.442424242 -0.42922268136903 -0.430806533322887 -0.6546 -0.9867 3210527 TimTec1_001445 Brc1cc(c2coc3ccccc3c2=O)c4OCOCc4c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B16 compound treatment -1.0135 -0.889 -0.68 -0.9281 -0.878 -0.81 -0.855072464 -0.84187090336903 -0.844977446739347 -1.3488 -0.9957 3083094 TimTec1_001446 COc1cc(SC#N)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B17 compound treatment -0.6602 -0.536 -0.41 -0.1963 -0.146 -0.14 0.428571429 0.44177298963097 0.443403152814696 -0.058 -0.0938 1121522 TimTec1_001447 COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B18 compound treatment 1.6571 1.78 1.04 0.9452 0.996 0.92 1.56 1.57320156063097 1.2469959803072 1.8505 0.9921 3210528 TimTec1_001448 CNC(=S)Nc1ccc(OC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B19 compound treatment -0.0682 0.0565 0.04 0.0082 0.0585 0.05 0.417910448 0.43111200863097 0.432702832291601 0.306 0.6983 1022826 TimTec1_001449 O=C(Nc1ccccc1)Oc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B20 compound treatment -0.2701 -0.145 -0.11 -0.2714 -0.221 -0.2 0.085784314 0.0989858746309696 0.0993511371805591 -0.1249 -0.4933 3083097 TimTec1_001450 CC1CCCCN1C(=O)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B21 compound treatment -4.3746 -4.25 -3.24 -3.6127 -3.56 -3.3 -4.136666667 -4.12346510636903 -4.13868088724191 -6.1664 -0.9934 3210529 TimTec1_001451 O=C(NCc1ccco1)c2ccccc2N(Cc3ccccc3)S(=O)(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B22 compound treatment -0.0308 0.0938 0.07 -0.0427 0.00763 0.01 0.64640884 0.65961040063097 0.662044394143361 0.4276 0.6422 1271782 TimTec1_001452 CC(=O)Oc1ccc2c(NC3(OC(=O)C)C(=O)c4ccccc4C23OC(=O)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B23 mock treatment -0.3357 -0.211 -0.16 0.0292 0.0795 0.07 0.426573427 0.43977498763097 0.441397778093009 0.2044 0.4297 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 B24 mock treatment 0.342 0.467 0.36 0.2177 0.268 0.25 0.271317829 0.28451938963097 0.285569279608218 0.5138 0.9888 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C01 compound treatment 0.2409 0.366 0.28 0.4096 0.46 0.43 0.219626168 0.23282772863097 0.233686873939246 0.5419 0.9673 1645231 TimTec1_001453 CCn1cnc2c(=O)[nH][nH]c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C02 compound treatment -1.6434 -1.52 -1.16 -0.5785 -0.528 -0.49 -1.774725275 -1.76152371436903 -1.76802382002018 -1.9723 -0.9089 2086755 TimTec1_001454 CCOC(=O)N1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C03 compound treatment 1.8493 1.97 1.07 2.8895 2.94 1.44 1.422818792 1.43602035263097 1.19965487910294 2.1467 0.9924 1308938 TimTec1_001455 CCc1cc2c(=O)c(coc2cc1OC(C)C(=O)O)c3csc(C)n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C04 compound treatment 2.1689 2.29 1.13 -0.4385 -0.388 -0.36 1.64516129 1.65836285063097 1.27413539719258 1.1794 0.6781 1446072 TimTec1_001456 CC1CCCN(C1)C(=O)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C05 compound treatment 0.4143 0.539 0.41 0.2306 0.281 0.26 -0.1 -0.0867984393690304 -0.087118729707248 0.3373 0.6824 1636408 TimTec1_001457 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc4ccccc4)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C06 compound treatment -2.0595 -1.93 -1.48 -0.3538 -0.304 -0.28 -2.058064516 -2.04486295536903 -2.05240859619328 -2.1997 -0.8647 3083101 TimTec1_001458 Nc1n/c(=N\c2ccccc2)/ss1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C07 compound treatment 0.2748 0.399 0.3 1.0865 1.14 1.01 0.103448276 0.11664983663097 0.11708028003409 0.8271 0.7787 1676195 TimTec1_001459 CCSc1nc2ccccc2n1CC(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C08 compound treatment -0.2963 -0.172 -0.13 -0.8705 -0.82 -0.76 -0.570048309 -0.55684674836903 -0.558901539154061 -0.8368 -0.879 3083103 TimTec1_001460 CSc1nc(N)c(s1)C(=O)Nc2ccc(cc2)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C09 compound treatment 0.4947 0.619 0.47 -0.5475 -0.497 -0.46 0.056034483 0.0692360436309696 0.0694915278999567 0.0472 0.0711 3210530 TimTec1_001461 Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C10 compound treatment 0.0619 0.187 0.14 0.1329 0.183 0.17 0.323170732 0.33637229263097 0.337613522267781 0.375 0.9289 1342383 TimTec1_001462 O=C(N(Cc1ccccc1)Cc2ccccc2)c3c[nH]c4ccccc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C11 compound treatment -0.4257 -0.301 -0.23 0.7155 0.766 0.71 2.4 2.41320156063097 1.46023959537719 1.1198 0.683 1668351 TimTec1_001463 OC(=O)C1CCCN1C(=O)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C12 compound treatment -0.7098 -0.585 -0.45 0.783 0.833 0.77 1.420634921 1.43383648163097 1.19886185302081 0.8799 0.5889 1266673 TimTec1_001464 O=C(Nc1ncccn1)c2c[nH]c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C13 compound treatment 0.0339 0.159 0.12 0.1263 0.177 0.16 -0.089041096 -0.0758395353690304 -0.0761193868342202 0.1203 0.554 3083106 TimTec1_001465 Fc1ccccc1C/2=NOC(=O)\C2=C/Nc3ccc(Cl)cn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C14 compound treatment 2.4601 2.58 1.17 1.9516 2.0 1.28 2.496453901 2.50965546163097 1.47878049846755 2.2671 0.9952 1516165 TimTec1_001466 CCOC(=O)C1=C(C)OC(=C(C1c2cccnc2)C(=O)OCC)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C15 compound treatment -0.6314 -0.507 -0.39 -0.0636 -0.0133 -0.01 0.164285714 0.17748727463097 0.178142211051879 -0.1275 -0.2993 3083108 TimTec1_001467 CSc1sc(C)cc1/C=N/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C16 compound treatment 1.8821 2.01 1.08 1.4513 1.5 1.14 2.415662651 2.42886421163097 1.46331375046671 2.1293 0.9908 3210531 TimTec1_001468 Clc1ccc(NC(=O)/N=c/2\[nH]c(cs2)c3ccccc3)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C17 compound treatment -0.5867 -0.462 -0.35 -1.1242 -1.07 -0.99 -1.595092025 -1.58189046436903 -1.58772771484887 -1.6944 -0.8888 3083183 TimTec1_001469 Nc1nonc1NC(=O)CSC(=N)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C18 compound treatment -1.7112 -1.59 -1.21 -0.5864 -0.536 -0.5 -1.486666667 -1.47346510636903 -1.4789022621601 -1.8394 -0.9315 1579055 TimTec1_001470 COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C19 compound treatment 2.2731 2.4 1.14 1.1358 1.19 1.03 2.47826087 2.49146243063097 1.47535344528982 2.1075 0.9882 1328959 TimTec1_001471 CCOc1ccc(OCC)c(c1)C2C(Cc3ccccc3)N4C(C=Cc5ccccc45)C2(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C20 compound treatment -0.3095 -0.185 -0.14 0.0774 0.128 0.12 -0.074074074 -0.0608725133690304 -0.0610971358165865 -0.0485 -0.2499 3083185 TimTec1_001472 COC(=O)Nc1nccs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C21 compound treatment 1.5847 1.71 1.02 0.7632 0.814 0.75 0.834745763 0.84794732363097 0.851076289278863 1.5156 0.9921 1288354 TimTec1_001473 Cc1ccc(c(C)c1)c2c(C#N)c(N)n(C)c(=O)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C22 compound treatment -0.2153 -0.0907 -0.07 -0.0606 -0.0103 -0.01 0.544217687 0.55741924763097 0.559476150965299 0.2776 0.4923 1283442 TimTec1_001474 O=C(Nc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C23 mock treatment 0.4375 0.562 0.43 0.2 0.25 0.23 0.507246377 0.52044793763097 0.522368415086328 0.6831 0.9559 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 C24 mock treatment -0.0931 0.0315 0.02 -0.0224 0.0279 0.03 0.189655172 0.20285673263097 0.203605283549355 0.1464 0.7083 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D01 compound treatment 3.1163 3.24 1.24 3.7317 3.78 1.54 2.024630542 2.03783210263097 1.37812871855255 2.4043 0.9961 3083186 TimTec1_001475 O=C1CC(Sc2ccc3ccccc3c2)C4COC1O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D02 compound treatment 2.8312 2.96 1.21 1.9176 1.97 1.27 1.617834395 1.63103595563097 1.26560114092179 2.1652 0.9998 1501922 TimTec1_001476 OC(=O)c1nn(Cc2ccccc2)nc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D03 compound treatment -2.0893 -1.96 -1.5 -0.3175 -0.267 -0.25 0.32183908 0.33504064063097 0.336276956409046 -0.8143 -0.5232 3210532 TimTec1_001477 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D04 compound treatment 1.9233 2.05 1.09 1.278 1.33 1.09 1.801104972 1.81430653263097 1.31994447689296 2.017 0.9956 3083190 TimTec1_001478 O=C(N[C@@H]1COC(=O)C1)OCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D05 compound treatment -0.1493 -0.0247 -0.02 0.1573 0.208 0.19 -0.078787879 -0.0655863183690304 -0.0658283349795314 0.0621 0.3044 3210533 TimTec1_001479 O=C(C(=C1Nc2ccccc2N1)C#N)c3cc[n+](Cc4ccccc4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D06 compound treatment 0.0501 0.175 0.13 0.04 0.0903 0.08 0.331460674 0.34466223463097 0.345934054545052 0.325 0.8551 3083192 TimTec1_001480 OC(=O)c1ccc(/C=C/C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D07 compound treatment -0.5443 -0.42 -0.32 -0.3492 -0.299 -0.28 -0.974358974 -0.96115741336903 -0.964704129591652 -0.9016 -0.8559 1703831 TimTec1_001481 Brc1ccc(NC(=O)C2(CCN3CC2)c4ccccc4C3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D08 compound treatment -0.183 -0.0584 -0.04 0.295 0.345 0.32 0.44017094 0.45337250063097 0.455045466557791 0.4216 0.7557 1474907 TimTec1_001482 OC1CC(c2ccccc2Cl)C3(C(C1)c4ccccc4Cl)C(=O)NC(=O)NC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D09 compound treatment -1.4457 -1.32 -1.01 -0.9655 -0.915 -0.85 -1.513157895 -1.49995633436903 -1.50549124404182 -1.9405 -0.9701 3210647 TimTec1_001483 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc4ccccc4)nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D10 compound treatment -1.9111 -1.79 -1.36 -3.8433 -3.79 -3.51 -5.880952381 -5.86775082036903 -5.88940309785806 -6.215 -0.889 3083196 TimTec1_001484 Cc1ccc(cc1)S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D11 compound treatment -1.6066 -1.48 -1.13 -0.8438 -0.793 -0.73 -0.482758621 -0.46955706036903 -0.471289748085208 -1.3492 -0.9444 1185515 TimTec1_001485 O=C(NCCc1nc2ccccc2[nH]1)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D12 compound treatment 2.5126 2.64 1.18 4.044 4.09 1.57 2.67032967 2.68353123063097 1.51000422556227 2.4584 0.9926 3083198 TimTec1_001486 COc1ccc(/C=C/2\N=C(N(C2=O)c3nc4ccc(cc4s3)C(=O)O)c5ccccc5)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D13 compound treatment 2.8918 3.02 1.22 2.2269 2.28 1.34 1.247126437 1.26032799763097 1.13138564873148 2.1293 0.9977 1329192 TimTec1_001487 Cc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D14 compound treatment -1.4293 -1.3 -1.0 -0.6037 -0.553 -0.51 -0.246411483 -0.23320992236903 -0.23407047799024 -1.0058 -0.8793 3210648 TimTec1_001488 CC(=O)Nc1ccc(cc1C(=O)O)S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D15 compound treatment 0.8273 0.952 0.73 1.4236 1.47 1.14 1.438596491 1.45179805163097 1.20534579826858 1.771 0.9793 3083200 TimTec1_001489 Cc1nnc(C)n1/N=C/c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D16 compound treatment -0.406 -0.281 -0.21 -0.21 -0.16 -0.15 -0.095477387 -0.0822758263690304 -0.0825794280518076 -0.257 -0.9398 1026134 TimTec1_001490 O=C(c1cc2ccccc2o1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D17 compound treatment 1.9407 2.07 1.09 1.1063 1.16 1.02 0.235576923 0.24877848363097 0.249696487978083 1.3623 0.9001 1337169 TimTec1_001491 CCCC(=O)c1ccc(cc1)C(C)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D18 compound treatment 1.0529 1.18 0.88 0.2449 0.295 0.27 0.081481481 0.0946830416309696 0.0950324265236924 0.7186 0.7787 1082112 TimTec1_001492 COc1cccc(NC(=S)Nc2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D19 compound treatment 0.8117 0.936 0.71 0.0203 0.0706 0.07 0.131034483 0.14423604363097 0.144768281440008 0.5339 0.7294 1198422 TimTec1_001493 NC(=O)CCNC(=O)C(c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D20 compound treatment -0.2386 -0.114 -0.09 -0.0747 -0.0244 -0.02 0.10625 0.11945156063097 0.119892342527894 0.006 0.0399 1112637 TimTec1_001494 CCC(C)NC(=O)c1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D21 compound treatment 1.2874 1.41 0.95 -0.0537 -0.00334 0.0 1.329608939 1.34281049963097 1.16460591146633 1.2176 0.811 3210649 TimTec1_001495 Fc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2Cc4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D22 compound treatment 2.6574 2.78 1.19 0.9802 1.03 0.95 0.635616438 0.64881799863097 0.651212167670573 1.6164 0.9728 1228411 TimTec1_001496 OC1(C2C(=O)NC(=O)NC2=O)C(=O)c3ccccc3C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D23 mock treatment 0.375 0.5 0.38 0.0 0.0503 0.05 0.380208333 0.39340989363097 0.394861594707685 0.475 0.8623 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 D24 mock treatment 0.7182 0.843 0.64 1.4328 1.48 1.14 0.401098901 0.41430046163097 0.415829249889654 1.2688 0.9246 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E01 compound treatment -0.684 -0.559 -0.43 -0.5853 -0.535 -0.5 -1.183006536 -1.16980497536903 -1.17412161094374 -1.2103 -0.9006 1636299 TimTec1_001497 COc1ccc2C=CC3C=CC(O)C4Oc1c2C43CCN(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E02 compound treatment -0.394 -0.269 -0.21 -2.3175 -2.27 -2.1 -0.84375 -0.83054843936903 -0.833613202312758 -1.812 -0.7989 3083205 TimTec1_001498 CC(C)(C)C1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E03 compound treatment 0.1485 0.273 0.21 -0.1429 -0.0925 -0.09 -0.24120603 -0.22800446936903 -0.22884581662297 -0.0613 -0.1907 3210650 TimTec1_001499 Cn1c(=O)c(C2=NNC3=NNC(C23)c4ccccc4)c(O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E04 compound treatment -2.3655 -2.24 -1.71 0.1215 0.172 0.16 0.603773585 0.61697514563097 0.619251813039998 -0.5379 -0.2946 3083208 TimTec1_001500 O=C(N1CCCCC1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E05 compound treatment 0.6593 0.784 0.6 0.6667 0.717 0.66 0.875 0.88820156063097 0.891479066313421 1.2434 0.985 1501857 TimTec1_001501 COc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(OC)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E06 compound treatment 1.0427 1.17 0.87 1.2212 1.27 1.06 1.812080537 1.82528209763097 1.3229954401209 1.8826 0.9859 1493097 TimTec1_001502 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cnnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E07 compound treatment -1.5404 -1.42 -1.08 -1.3764 -1.33 -1.23 -0.426356589 -0.41315502836903 -0.414679589924913 -1.5721 -0.9317 3210651 TimTec1_001503 Oc1ccc(/C=N/c2ccc(cc2)N3CCOCC3)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E08 compound treatment -3.3103 -3.19 -2.43 -1.7692 -1.72 -1.59 -1.521126761 -1.50792520036903 -1.5134895155335 -3.1963 -0.9756 1097150 TimTec1_001504 COc1ccc(NC(=O)c2sc(SC)nc2N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E09 compound treatment -0.5634 -0.439 -0.33 0.2348 0.285 0.26 -0.304347826 -0.29114626536903 -0.292220608830546 -0.2096 -0.4055 3210652 TimTec1_001505 O=C/1Nc2ccccc2\C1=N/N3C(=O)C4C=CC=CC4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E10 compound treatment 0.875 1.0 0.76 -0.275 -0.225 -0.21 0.371534196 0.38473575663097 0.38615544973273 0.5432 0.6174 1413901 TimTec1_001506 O=C(N(c1ccccc1)c2ccccc2)c3c[nH]c4ccccc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E11 compound treatment 1.9456 2.07 1.09 3.708 3.76 1.54 3.162962963 3.17616452363097 1.58578350480735 2.4351 0.9877 3210653 TimTec1_001507 CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E12 compound treatment -0.7579 -0.633 -0.48 -1.0291 -0.979 -0.91 -0.901785714 -0.88858415336903 -0.891863070836744 -1.3172 -0.9683 1279481 TimTec1_001508 CCOC(=O)CC(N)c1ccccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E13 compound treatment -0.8531 -0.728 -0.56 -0.3586 -0.308 -0.29 -1.331395349 -1.31819378836903 -1.32305798566776 -1.2496 -0.854 3210654 TimTec1_001509 CCc1sc2sncc2c1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E14 compound treatment 2.4815 2.61 1.17 1.6935 1.74 1.21 2.267857143 2.28105870363097 1.43326029112666 2.2058 0.996 1490642 TimTec1_001510 Cc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E15 compound treatment 0.6467 0.771 0.59 -0.04 0.0103 0.01 -0.288135593 -0.27493403236903 -0.275948551925547 0.186 0.2861 3082121 TimTec1_001511 CCSc1cc(CC)sc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E16 compound treatment 0.414 0.539 0.41 1.733 1.78 1.23 1.033994334 1.04719589463097 1.0341961684817 1.5419 0.9315 3082123 TimTec1_001512 CN(C(=O)CSC(=S)N1CCCC1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E17 compound treatment -0.2786 -0.154 -0.12 0.0333 0.0836 0.08 -0.276315789 -0.26311422836903 -0.264085132290884 -0.1756 -0.5868 3210655 TimTec1_001513 CCOC(=O)/C=C(/C)\Nc1nonc1NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E18 compound treatment 0.3382 0.463 0.35 1.2374 1.29 1.07 0.551724138 0.56492569863097 0.567010301123798 1.1496 0.9108 3082125 TimTec1_001514 Nc1nnc(o1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E19 compound treatment 0.5135 0.638 0.49 0.3478 0.398 0.37 0.727272727 0.74047428763097 0.743206672703222 0.9231 0.9596 1386928 TimTec1_001515 Cc1ccc(C2C(Cc3ccccc3)N4C=Cc5ccccc5C4C2(C#N)C(=O)N)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E20 compound treatment -1.0163 -0.892 -0.68 -0.2357 -0.185 -0.17 -0.9921875 -0.97898593936903 -0.98259844369411 -1.0592 -0.8773 3082127 TimTec1_001516 CCOC(=O)Cc1ccccc1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E21 compound treatment -3.3153 -3.19 -2.43 -2.6857 -2.64 -2.44 -3.822857143 -3.80965558236903 -3.82371339128633 -5.0222 -0.9755 3210656 TimTec1_001517 O=C/1/C(=C/C2CCCO2)/CC\C1=C/C3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E22 compound treatment -0.3664 -0.242 -0.18 0.0923 0.143 0.13 0.252148997 0.26535055763097 0.266329713713356 0.1235 0.353 1433367 TimTec1_001518 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(C)ccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E23 mock treatment 1.75 1.87 1.06 2.1812 2.23 1.33 2.185430464 2.19863202463097 1.41542210575521 2.1926 0.9928 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 E24 mock treatment 0.1438 0.268 0.2 -0.2698 -0.22 -0.2 -0.089041096 -0.0758395353690304 -0.0761193868342202 -0.043 -0.1442 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F01 compound treatment -2.749 -2.62 -2.0 0.9301 0.98 0.91 -0.330188679 -0.31698711836903 -0.318156815797822 -0.8158 -0.3672 1232600 TimTec1_001519 COCC(=O)OCC1CCCN2CCCCC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F02 compound treatment -2.5778 -2.45 -1.87 -1.7486 -1.7 -1.57 -1.210526316 -1.19732475536903 -1.20174294023089 -2.6825 -0.9847 3082129 TimTec1_001520 CC(=O)OCc1cnn(n1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F03 compound treatment -0.0348 0.0899 0.07 0.1462 0.197 0.18 0.168918919 0.18212047963097 0.18279251279702 0.2502 0.9374 3210657 TimTec1_001521 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)NC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F04 compound treatment 2.5928 2.72 1.19 1.9845 2.03 1.29 1.677165354 1.69036691463097 1.28392965793012 2.1686 0.9993 1023719 TimTec1_001522 Clc1ncnc2n(cnc12)C3CCCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F05 compound treatment -2.1 -1.98 -1.51 -0.0595 -0.00921 -0.01 0.818791946 0.83199350663097 0.835063601941102 -0.3931 -0.2281 3210658 TimTec1_001523 CCc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F06 compound treatment -1.3195 -1.19 -0.91 -0.225 -0.175 -0.16 -0.495192308 -0.48199074736903 -0.483769315977116 -0.8991 -0.8606 3082133 TimTec1_001524 Brc1ccc(/C=C/C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F07 compound treatment 0.3478 0.472 0.36 1.1322 1.18 1.03 -0.404109589 -0.39090802836903 -0.392350497444839 0.5762 0.4969 3082134 TimTec1_001525 Nc1nnc(CCN2C(=O)S/C(=C/c3ccccc3)/C2=O)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F08 compound treatment 0.6678 0.792 0.6 -0.156 -0.106 -0.1 0.683615819 0.69681737963097 0.699388668652066 0.6965 0.7491 1022021 TimTec1_001526 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(O)ncnc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F09 compound treatment -0.1287 -0.00407 0.0 -0.1364 -0.086 -0.08 -0.321243523 -0.30804196236903 -0.309178651749964 -0.2263 -0.7087 3210659 TimTec1_001527 OC(=O)COc1ccccc1/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F10 compound treatment 1.6554 1.78 1.04 0.8252 0.875 0.81 0.784883721 0.79808528163097 0.801030253990361 1.5286 0.9925 3210660 TimTec1_001528 CN(C)c1ccc(cc1)C2=NN(C(C2)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F11 compound treatment -0.587 -0.462 -0.35 -1.4773 -1.43 -1.32 -0.775147929 -0.76194636836903 -0.764757986432704 -1.4081 -0.8986 1300950 TimTec1_001529 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F12 compound treatment -1.7931 -1.67 -1.27 -2.9135 -2.86 -2.65 -3.218905473 -3.20570391236903 -3.2175331111171 -4.1234 -0.9459 1127108 TimTec1_001530 CCC(Sc1nc2cccc(CC)c2c(=O)n1c3ccc(OC)cc3)C(=O)NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F13 compound treatment -2.1872 -2.06 -1.57 -0.1538 -0.104 -0.1 -0.486988848 -0.47378728736903 -0.475535584822507 -1.2386 -0.752 3082764 TimTec1_001531 Clc1nc(C#N)c(C#N)nc1C(=C2Nc3ccccc3N2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F14 compound treatment 0.9806 1.11 0.84 1.0388 1.09 0.99 1.365131579 1.37833313963097 1.17826002445031 1.7388 0.9908 3210661 TimTec1_001532 CC(C)C(C(=O)NN1C(=O)/C(=C/c2ccccn2)/N=C1c3ccccc3)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F15 compound treatment 0.2275 0.352 0.27 -1.2261 -1.18 -1.09 0.288135593 0.30133715363097 0.302449101951188 -0.2988 -0.2573 3082765 TimTec1_001533 C/C=C(/C)\C(=O)OC1CC(O)(C(C)C)C2C(CC(=CCC12C)C)OC(=O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F16 compound treatment 0.594 0.719 0.55 -0.006 0.0443 0.04 0.010204082 0.0234056426309696 0.0234920105570403 0.3539 0.6429 1203282 TimTec1_001534 CC(O)CNC(=O)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F17 compound treatment 0.407 0.532 0.41 0.8466 0.897 0.83 1.281481481 1.29468304163097 1.14548891672227 1.3751 0.9342 1114140 TimTec1_001535 COc1ccc(CCCC(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F18 compound treatment 0.6883 0.813 0.62 -0.5 -0.45 -0.42 0.090047393 0.10324895363097 0.103629947143289 0.1776 0.2354 1082103 TimTec1_001536 Fc1ccc(NC(=S)Nc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F19 compound treatment 0.1512 0.276 0.21 0.0105 0.0608 0.06 1.296296296 1.30949785663097 1.15145152819878 0.8188 0.6987 1119735 TimTec1_001537 COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F20 compound treatment -0.2632 -0.139 -0.11 0.4619 0.512 0.47 0.954166667 0.96736822763097 0.970937862051372 0.7734 0.7123 3210662 TimTec1_001538 CCOC(=O)C1=C(Nc2ccccc2)OCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F21 compound treatment -0.8351 -0.71 -0.54 -1.274 -1.22 -1.13 -0.700507614 -0.68730605336903 -0.689842245147279 -1.3655 -0.9528 3082768 TimTec1_001539 CC(C)NCC(O)COc1ccc(/C=C/c2cc(C)no2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F22 compound treatment 3.0872 3.21 1.24 1.6667 1.72 1.21 1.995515695 2.00871725563097 1.37099323275668 2.2051 0.9985 3210663 TimTec1_001540 O=C1C(/C(=N/c2ccccc2)/c3ccccc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F23 mock treatment 0.5064 0.631 0.48 0.5385 0.589 0.55 0.117241379 0.13044293963097 0.130924280235204 0.6684 0.9043 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 F24 mock treatment 0.6287 0.753 0.57 0.5388 0.589 0.55 0.490196078 0.50339763863097 0.505255199678232 0.9386 0.9986 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G01 compound treatment -0.1086 0.0161 0.01 -3.7012 -3.65 -3.38 0.020134228 0.0333357886309696 0.03345879926449 -1.9254 -0.5695 3210787 TimTec1_001541 CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G02 compound treatment 0.6159 0.741 0.57 0.856 0.906 0.84 0.186170213 0.19937177363097 0.200107464886152 0.9263 0.8982 3082771 TimTec1_001542 N#C/C(=C\c1ccccc1/C=C(\C#N)/c2ccc3OCOc3c2)/c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G03 compound treatment 1.4047 1.53 0.98 1.9532 2.0 1.28 0.898058252 0.91125981263097 0.914622404351666 1.8312 0.9889 3210788 TimTec1_001543 OC(=O)CC1N=Cc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G04 compound treatment -0.8 -0.675 -0.52 -0.1553 -0.105 -0.1 -0.268656716 -0.25545515536903 -0.256397796950001 -0.5017 -0.8594 3210789 TimTec1_001544 C1Oc2ccc(/C=C/C=N/c3ccc(cc3)N4CCOCC4)cc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G05 compound treatment 1.4517 1.58 0.99 0.9801 1.03 0.95 0.790322581 0.80352414163097 0.806489183640479 1.588 0.9963 1707466 TimTec1_001545 CN1CCN(CC(O)COc2ccccc2OCc3nc(C)no3)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G06 compound treatment 0.1959 0.321 0.24 0.5563 0.607 0.56 -2.545454545 -2.53225298436903 -2.54159711740543 -1.0019 -0.3832 3210790 TimTec1_001546 CC1=C(Oc2ccccc2N1)C(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G07 compound treatment 0.6808 0.805 0.61 -0.524 -0.474 -0.44 -1.196078431 -1.18287687036903 -1.18724174185329 -0.5839 -0.415 1121781 TimTec1_001547 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3c(C)c(C)cc(C)c3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G08 compound treatment -2.3668 -2.24 -1.71 -4.3 -4.25 -3.94 -4.605882353 -4.59268079236903 -4.60962800127056 -5.9211 -0.9402 1240166 TimTec1_001548 Nc1[nH]c(=S)sc1C(=O)Nc2nccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G09 compound treatment 0.5031 0.628 0.48 0.9437 0.994 0.92 0.408256881 0.42145844163097 0.423013643173716 1.0522 0.939 3082775 TimTec1_001549 Brc1ccc(cc1)C2OCC(=S)N2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G10 compound treatment 0.5511 0.676 0.52 0.9577 1.01 0.93 0.844036697 0.85723825763097 0.860401507263862 1.3334 0.9731 1301555 TimTec1_001550 CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G11 compound treatment 1.0705 1.2 0.88 1.8729 1.92 1.26 1.615384615 1.62858617563097 1.26482818467322 1.9671 0.9878 1162047 TimTec1_001551 OC(=O)c1ccccc1C(=O)Nc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G12 compound treatment 0.1893 0.314 0.24 -1.2439 -1.19 -1.11 -0.786069652 -0.77286809136903 -0.775720011106086 -0.9476 -0.691 1376806 TimTec1_001552 Cc1ccc(C)c(c1)C2C3CCCC=C3C(=C(N)C2(C#N)C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G13 compound treatment -0.0114 0.113 0.09 -0.1561 -0.106 -0.1 -0.054054054 -0.0408524933690304 -0.0410032409978278 -0.0303 -0.2217 1912519 TimTec1_001553 CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G14 compound treatment 1.0287 1.15 0.87 0.2165 0.267 0.25 1.815642458 1.82884401863097 1.32398096426524 1.4083 0.8789 1339047 TimTec1_001554 CCc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G15 compound treatment -4.5507 -4.43 -3.38 -1.162 -1.11 -1.03 -2.162629758 -2.14942819736903 -2.15735968887181 -3.7899 -0.9159 3082839 TimTec1_001555 CCc1cc2cc(sc2s1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G16 compound treatment -2.8259 -2.7 -2.06 -2.2116 -2.16 -2.0 -1.90212766 -1.88892609936903 -1.89589632583431 -3.4402 -0.9994 3210791 TimTec1_001556 Nc1nonc1OCCNc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G17 compound treatment 0.7891 0.914 0.7 1.0253 1.08 0.98 0.828025478 0.84122703863097 0.844331206110011 1.4582 0.9905 1225048 TimTec1_001557 CC(=O)Nc1nonc1NC2=CC(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G18 compound treatment 0.712 0.837 0.64 0.8944 0.945 0.87 0.508571429 0.52177298963097 0.523698356590751 1.176 0.9776 1004952 TimTec1_001558 OC(c1nc2ccccc2[nH]1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G19 compound treatment 1.497 1.62 1.0 0.8891 0.939 0.87 0.255208333 0.26840989363097 0.269400338807599 1.2356 0.9131 1382010 TimTec1_001559 CCOc1ccc(OCC)c(CC2OC(=NC2=O)c3ccccc3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G20 compound treatment -0.0721 0.0525 0.04 -0.1946 -0.144 -0.13 0.078947368 0.0921489286309696 0.0924889625271105 -6.0E-4 -0.0036 3082843 TimTec1_001560 COc1ccc(/C=C(/C#N)\c2ccc(Cl)cc2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G21 compound treatment 0.9075 1.03 0.79 -0.1858 -0.135 -0.13 0.952755906 0.96595746663097 0.969521895276693 0.9421 0.7504 1449158 TimTec1_001561 Brc1cccc(c1)C(CC(=O)c2ccccc2)C(C#N)C(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G22 compound treatment 1.3037 1.43 0.95 1.0296 1.08 0.99 1.395348837 1.40855039763097 1.18958396117144 1.8057 0.995 1173213 TimTec1_001562 Clc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G23 mock treatment 0.1135 0.238 0.18 0.3689 0.419 0.39 -0.022222222 -0.0090206613690304 -0.00905394803526353 0.3238 0.7553 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 G24 mock treatment 0.2222 0.347 0.26 0.4242 0.475 0.44 0.297142857 0.31034441763097 0.311489603180497 0.5864 0.977 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H01 compound treatment -3.8313 -3.71 -2.83 -1.5306 -1.48 -1.37 -0.698224852 -0.68502329136903 -0.687551059647752 -2.8214 -0.8769 3210792 TimTec1_001563 CN12CCCCC2C(COc3ccccc3Br)CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H02 compound treatment -0.7249 -0.6 -0.46 -1.0857 -1.04 -0.96 -0.867231638 -0.85403007736903 -0.857181488665328 -1.3129 -0.9617 3082846 TimTec1_001564 Cc1ccc(cc1)C2=NNC3(CCOC(C)(C)C3)S2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H03 compound treatment 0.0223 0.147 0.11 0.9831 1.03 0.96 0.717391304 0.73059286463097 0.733288786785942 1.0406 0.8594 3210793 TimTec1_001565 Clc1ccccc1/C=N/C2CCS(=O)(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H04 compound treatment 0.2161 0.341 0.26 0.1843 0.235 0.22 -0.377358491 -0.36415693036903 -0.365500686630549 0.0645 0.1295 1272351 TimTec1_001566 CC(C)(C)c1ccc2OCCOCCOCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H05 compound treatment -2.9183 -2.79 -2.13 -2.6963 -2.65 -2.45 -2.454545455 -2.44134389436903 -2.45035256857236 -4.0601 -0.998 3210794 TimTec1_001567 c1nn(c2ccccc2)c3ncn4nnnc4c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H06 compound treatment -0.7026 -0.578 -0.44 1.1046 1.15 1.02 -0.430656934 -0.41745537336903 -0.418995803400942 0.0914 0.0771 3082850 TimTec1_001568 COc1cccc(/C=C/C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H07 compound treatment 0.6089 0.734 0.56 -0.228 -0.178 -0.16 0.98630137 0.99950293063097 1.00319114362222 0.8074 0.6957 3210795 TimTec1_001569 COc1ccc(cc1OC)C2=N/C(=C/c3c(C)nn(c3N4CCCCC4)c5ccccc5)/C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H08 compound treatment -1.2898 -1.17 -0.89 -2.2875 -2.24 -2.07 -2.224489796 -2.21128823536903 -2.21944799333186 -2.9907 -0.9454 3210796 TimTec1_001570 Cn1c(=O)c(C/2=NNC(=O)\C2=C/c3c[nH]c4ccccc34)c(O)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H09 compound treatment -1.7817 -1.66 -1.26 -1.1364 -1.09 -1.01 -0.69273743 -0.67953586936903 -0.682043388801561 -1.7044 -0.9719 1574162 TimTec1_001571 CCc1cc(c2n[nH]c(C)c2c3nc4ccccc4n3C)c(O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H10 compound treatment 1.076 1.2 0.88 0.8418 0.892 0.83 0.653024911 0.66622647163097 0.668684878757634 1.3734 0.9935 1654421 TimTec1_001572 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)O)c2cccc(Cl)c2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H11 compound treatment 0.0357 0.16 0.12 0.2 0.25 0.23 0.445205479 0.45840703963097 0.460098583244335 0.4701 0.8878 1562719 TimTec1_001573 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H12 compound treatment 3.0 3.12 1.23 2.6641 2.71 1.41 0.724832215 0.73803377563097 0.740757155098749 1.9538 0.9698 3210797 TimTec1_001574 Clc1ccc(cc1)N(C(=O)Nc2ccccc2Br)C3=NCCS3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H13 compound treatment -0.4246 -0.3 -0.23 0.7813 0.832 0.77 0.879518072 0.89271963263097 0.896013810212357 0.8297 0.6895 1779116 TimTec1_001575 CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H14 compound treatment -0.9106 -0.786 -0.6 -0.3619 -0.312 -0.29 -0.113253012 -0.10005145136903 -0.100420645947079 -0.5708 -0.8481 3210798 TimTec1_001576 CC(=O)OC1C(OC2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H15 compound treatment 2.0901 2.21 1.12 2.4298 2.48 1.37 1.331550802 1.34475236263097 1.1653621213368 2.1098 0.9958 3082856 TimTec1_001577 CC(C)C1C(O)C/C(=C/CC/C(=C/C1O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H16 compound treatment -0.6287 -0.504 -0.38 0.3871 0.437 0.41 -0.115384615 -0.10218305436903 -0.102560114662762 -0.0474 -0.0835 1079739 TimTec1_001578 CS(=O)(=O)c1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H17 compound treatment 0.0736 0.198 0.15 0.3009 0.351 0.33 0.347305389 0.36050694963097 0.361837237291283 0.484 0.95 1036359 TimTec1_001579 Cc1ccc(CCCC(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H18 compound treatment 2.5272 2.65 1.18 0.587 0.637 0.59 1.412790698 1.42599225863097 1.19600261840537 1.7114 0.9617 1014539 TimTec1_001580 S=C(Nc1ccccc1)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H19 compound treatment -1.2204 -1.1 -0.84 -1.865 -1.81 -1.68 -2.305263158 -2.29206159736903 -2.3005194128502 -2.7811 -0.9367 1593359 TimTec1_001581 Cc1ccc(cc1)c2nc3sc4C(=O)CC(C)(C)Cc4n3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H20 compound treatment 1.7236 1.85 1.05 1.2561 1.31 1.08 1.642424242 1.65562580263097 1.27328781320512 1.9636 0.9962 1240459 TimTec1_001582 CCOC(=O)C1C(=O)CN(C1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H21 compound treatment -0.3862 -0.262 -0.2 -0.1949 -0.145 -0.13 0.737179487 0.75038104763097 0.753149989115228 0.2423 0.3065 3082920 TimTec1_001583 CC12CCCCC2N(CCC(=O)N)c3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H22 compound treatment 1.1974 1.32 0.92 0.7717 0.822 0.76 0.797342193 0.81054375363097 0.813534698340089 1.4414 0.9968 1468638 TimTec1_001584 O=C1c2ccccc2C(=O)C1(Nc3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H23 mock treatment 0.2202 0.345 0.26 0.1405 0.191 0.18 0.308823529 0.32202508963097 0.323213377411513 0.4405 0.9732 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 H24 mock treatment 0.4808 0.605 0.46 0.7299 0.78 0.72 0.238372093 0.25157365363097 0.252501972287317 0.8296 0.928 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I01 compound treatment 5.7283 5.85 1.41 2.6826 2.73 1.41 1.686486486 1.69968804663097 1.28674250531933 2.3726 0.9991 1500758 TimTec1_001585 CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I02 compound treatment 3.3609 3.49 1.27 1.3885 1.44 1.12 -0.05 -0.0367984393690304 -0.0369342273472137 1.3586 0.8023 3082924 TimTec1_001586 CC1CCC/C(=C\c2ccc3OCOc3c2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I03 compound treatment 0.2611 0.386 0.29 0.0051 0.0554 0.05 -0.15819209 -0.14499052936903 -0.145525551266055 0.1156 0.3477 3210799 TimTec1_001587 COC(=O)C1(C)NC2(CCCCC2)Cc3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I04 compound treatment 1.0487 1.17 0.87 0.2255 0.276 0.26 0.155913978 0.16911553863097 0.169739582950887 0.7506 0.8096 1512799 TimTec1_001588 CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I05 compound treatment -0.8632 -0.739 -0.56 1.2587 1.31 1.08 -0.01843318 -0.0052316193690304 -0.00525092429143815 0.2944 0.2419 1550718 TimTec1_001589 Cc1noc(COc2ccccc2OCC(=O)N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I06 compound treatment 1.6194 1.74 1.03 0.0286 0.0789 0.07 0.689265537 0.70246709763097 0.705059234378157 1.0429 0.8351 3082927 TimTec1_001590 Cc1[nH]c(=O)n(c(=O)c1C)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I07 compound treatment 1.0065 1.13 0.86 0.9177 0.968 0.9 0.7 0.71320156063097 0.715833308053301 1.4276 0.9955 1716137 TimTec1_001591 CS(=O)(=O)Nc1cc(NS(=O)(=O)C)cc(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I08 compound treatment 0.3878 0.512 0.39 0.3237 0.374 0.35 0.030075188 0.0432767486309696 0.0434364418761101 0.4508 0.86 1611777 TimTec1_001592 COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I09 compound treatment -1.5479 -1.42 -1.09 -1.732 -1.68 -1.56 -1.683168317 -1.66996675636903 -1.67612901252361 -2.4938 -0.9847 3210800 TimTec1_001593 Cc1ccc(cc1)C(=O)/N=c\2/cccc[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I10 compound treatment -1.9643 -1.84 -1.4 1.1533 1.2 1.04 1.3 1.31320156063097 1.15293121636495 0.4546 0.2173 1119826 TimTec1_001594 O=C(N1CCCCC1)c2c[nH]c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I11 compound treatment -0.2897 -0.165 -0.13 1.0136 1.06 0.98 1.758064516 1.77126607663097 1.30776904886151 1.2474 0.7614 1603574 TimTec1_001595 Cc1sc(N)c(C(=O)N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I12 compound treatment -0.5125 -0.388 -0.3 -1.3172 -1.27 -1.17 -0.769911504 -0.75670994336903 -0.759502238777291 -1.2867 -0.9007 1363974 TimTec1_001596 COC(=O)C1(C#N)C(C(N2C1C=Cc3ccccc23)C(=O)c4ccccc4)c5ccc(C)cc5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I13 compound treatment 0.375 0.5 0.38 0.3262 0.377 0.35 -0.311377246 -0.29817568536903 -0.299275967722139 0.2486 0.4164 1916807 TimTec1_001597 CCS(=O)(=O)c1ccsc1S(=O)(=O)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I14 compound treatment 0.7813 0.906 0.69 0.9801 1.03 0.95 0.272222222 0.28542378263097 0.286477009861076 1.1154 0.9198 3082931 TimTec1_001598 NC1=C(C#N)C2=CCCCC2C(c3cccs3)C1(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I15 compound treatment 0.55 0.675 0.51 0.8261 0.876 0.81 0.080924855 0.0941264156309696 0.0944737465474793 0.8203 0.8495 1914041 TimTec1_001599 CSc1sc(SC)c(CO)c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I16 compound treatment 0.0527 0.177 0.14 -0.2845 -0.234 -0.22 -0.100558659 -0.0873570983690304 -0.0876794501853271 -0.0977 -0.3614 3082933 TimTec1_001600 CC(C)(Oc1ccccc1Cl)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I17 compound treatment -1.0208 -0.896 -0.68 -1.3533 -1.3 -1.21 -0.707317073 -0.69411551236903 -0.696676831372401 -1.4936 -0.9624 1737803 TimTec1_001601 CC(=O)Nc1nonc1Nc2cc(C)nn2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I18 compound treatment -0.1219 0.00277 0.0 0.4227 0.473 0.44 0.160535117 0.17373667763097 0.174377774171918 0.3548 0.7525 3082935 TimTec1_001602 COc1ccccc1C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I19 compound treatment -0.2888 -0.164 -0.13 0.5282 0.579 0.54 -0.089820359 -0.0766187983690304 -0.076901525351472 0.1926 0.3467 1115158 TimTec1_001603 Cc1cc(C)c(C)c(C(=O)O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I20 compound treatment 3.5399 3.66 1.28 1.6281 1.68 1.2 2.816901408 2.83010296863097 1.53435473200526 2.3167 0.9943 3210920 TimTec1_001604 CCNC(=S)Nc1ccc(OC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I21 compound treatment -0.9653 -0.841 -0.64 -0.3813 -0.331 -0.31 -1.337278107 -1.32407654636903 -1.32896245132245 -1.3146 -0.8722 3082938 TimTec1_001605 Clc1ccc(/C(=C\c2ccc3OCOc3c2)/C#N)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I22 compound treatment -1.8053 -1.68 -1.28 -0.5854 -0.535 -0.5 -0.189393939 -0.17619237836903 -0.176842536561613 -1.1286 -0.8142 1045982 TimTec1_001606 NC(=O)NS(=O)(=O)c1ccc(N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I23 mock treatment 0.7698 0.894 0.68 0.7008 0.751 0.7 0.338888889 0.35209044963097 0.353389680009019 0.9997 0.9644 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 I24 mock treatment 0.7522 0.877 0.67 0.1188 0.169 0.16 0.113043478 0.12624503863097 0.12671088878237 0.5499 0.7869 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J01 compound treatment 1.1988 1.32 0.92 0.8767 0.927 0.86 0.803921569 0.81712312963097 0.82013835254808 1.5016 0.9988 1479505 TimTec1_001607 OCCOc1c(Cl)cc(Cl)c2cccnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J02 compound treatment -0.4043 -0.28 -0.21 -0.728 -0.678 -0.63 -0.768041237 -0.75483967636903 -0.757625070403783 -0.9229 -0.9168 1009854 TimTec1_001608 COc1ccc(cc1)C(O)C(=O)c2ccc(OC)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J03 compound treatment 2.6187 2.74 1.19 2.4253 2.48 1.37 0.977272727 0.99047428763097 0.994129184503394 2.053 0.9916 3082941 TimTec1_001609 Cc1sc(/N=C/c2ccc(Br)s2)c(C(=O)N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J04 compound treatment 0.7038 0.828 0.63 1.5042 1.55 1.16 0.325396825 0.33859838563097 0.339847829656024 1.2315 0.9023 1144212 TimTec1_001610 OC(=O)c1ccc2OCCOCCOCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J05 compound treatment -1.0498 -0.925 -0.71 -1.0122 -0.962 -0.89 0.059701493 0.0729030536309696 0.073172069339942 -0.8796 -0.7723 3210921 TimTec1_001611 Cc1nnc(/N=C/2\S/C(=C/c3ccccc3F)/C(=O)N2CC=C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J06 compound treatment -3.0992 -2.97 -2.27 -3.1492 -3.1 -2.87 -3.293269231 -3.28006767036903 -3.29217127489414 -4.8679 -0.989 1115371 TimTec1_001612 COc1ccc(cc1)C(N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J07 compound treatment 1.1736 1.3 0.91 0.4184 0.469 0.43 1.559405941 1.57260750163097 1.24680092128199 1.4986 0.933 3083016 TimTec1_001613 Brc1ccc(cc1)N2C(=O)C3ON(C(/C=C/c4ccccc4)C3C2=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J08 compound treatment -1.012 -0.887 -0.68 0.0508 0.101 0.09 0.600790514 0.61399207463097 0.616257734367205 0.0189 0.0205 1351925 TimTec1_001614 CCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J09 compound treatment -1.2151 -1.09 -0.83 -0.4259 -0.376 -0.35 -0.785714286 -0.77251272536903 -0.775363333788773 -1.1289 -0.9492 3083019 TimTec1_001615 COc1cccc(/N=C/C2=C3N(CCC2)c4ccccc4C3(C)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J10 compound treatment 6.1787 6.3 1.43 4.0823 4.13 1.58 3.236 3.24920156063097 1.59568656947802 2.6542 0.9988 1286584 TimTec1_001616 O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)C4CCCNC4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J11 compound treatment -5.7277 -5.6 -4.28 -8.5954 -8.55 -7.91 -11.9084507 -11.895249139369 -11.9391431701572 -13.9299 -0.9319 1208195 TimTec1_001617 NNC(=O)c1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J12 compound treatment -0.3772 -0.253 -0.19 0.3273 0.378 0.35 0.541284404 0.55448596463097 0.556532044012576 0.4119 0.6014 3083022 TimTec1_001618 CC(N)(Cc1ccc2OCOc2c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J13 compound treatment 0.7914 0.916 0.7 0.6173 0.668 0.62 0.470238095 0.48343965563097 0.485223570778931 1.0407 0.9894 3210922 TimTec1_001619 CN(C)c1ccc(/C=C\2/C(=NN(C2=O)c3nnc(C)c(=O)[nH]3)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J14 compound treatment 0.1825 0.307 0.23 0.6643 0.715 0.66 0.317880795 0.33108235563097 0.332304065150562 0.7093 0.9131 1414476 TimTec1_001620 Cc1ccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J15 compound treatment 2.285 2.41 1.15 2.0245 2.07 1.29 1.902097902 1.91529946263097 1.34723181013692 2.1865 0.9977 1395626 TimTec1_001621 CC1C(=O)CCC2C(C)(COc3ccc4ccc(=O)oc4c3)CCCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J16 compound treatment 0.0676 0.192 0.15 -0.1311 -0.0808 -0.07 -0.119318182 -0.10611662136903 -0.106508196710659 -0.02 -0.1019 1361860 TimTec1_001622 CC1(C)COC(OC1)c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J17 compound treatment -0.1267 -0.00203 0.0 -0.4178 -0.367 -0.34 -0.135135135 -0.12193357436903 -0.122383515013801 -0.268 -0.7411 3083025 TimTec1_001623 CC(=CC(=O)Nc1ccc(Cl)cc1)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J18 compound treatment 0.0229 0.148 0.11 0.5854 0.636 0.59 0.304 0.31720156063097 0.318372049361829 0.5886 0.8674 3210923 TimTec1_001624 COc1ccccc1C(=O)N(C(C)C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J19 compound treatment 0.4196 0.544 0.42 0.3915 0.442 0.41 0.842253521 0.85545508163097 0.858611751260255 0.9717 0.9363 1015339 TimTec1_001625 OC(c1ccccc1)C(O)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J20 compound treatment -0.3814 -0.257 -0.2 -0.7634 -0.713 -0.66 1.04245283 1.05565439063097 1.03840751037041 0.1052 0.0844 1921357 TimTec1_001626 Brc1ccccc1C2OCC3(CO2)COC(OC3)c4ccccc4Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J21 compound treatment 0.8829 1.01 0.77 0.3883 0.439 0.41 0.8125 0.82570156063097 0.828748438363378 1.1569 0.9631 3083029 TimTec1_001627 C[C@]1(CCC[C@]2(C)[C@H]3CC(O)[C@](C)(C=C)C=C3CC[C@@H]12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J22 compound treatment 0.359 0.484 0.37 1.3959 1.45 1.13 1.113970588 1.12717214863097 1.07277323479297 1.4829 0.9275 1236876 TimTec1_001628 OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J23 mock treatment 0.1534 0.278 0.21 0.2853 0.336 0.31 0.251851852 0.26505341263097 0.266031472234281 0.4555 0.9885 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 J24 mock treatment 0.7472 0.872 0.67 0.6143 0.665 0.62 0.457627119 0.47082867963097 0.472566059682245 1.0123 0.9904 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K01 compound treatment 0.1207 0.245 0.19 -0.1538 -0.104 -0.1 0.18 0.19320156063097 0.193914483508944 0.1647 0.5757 1634606 TimTec1_001629 CCn1c(=O)c2C(=Nc3cc(C)ccc3Oc2c4ccccc14)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K02 compound treatment 0.8311 0.956 0.73 0.0098 0.0602 0.06 0.315217391 0.32841895163097 0.329630833064088 0.6435 0.8021 3083031 TimTec1_001630 COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K03 compound treatment -1.3289 -1.2 -0.92 0.0444 0.0948 0.09 0.423913043 0.43711460363097 0.438727577150477 -0.2266 -0.2217 3210924 TimTec1_001631 COc1ccc(cc1)C2CC(=NC(=N)N2)c3cc(OC)cc(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K04 compound treatment -0.7907 -0.666 -0.51 -0.0769 -0.0266 -0.02 -0.222857143 -0.20965558236903 -0.210429221363859 -0.4292 -0.7794 3210925 TimTec1_001632 OC(=O)c1cccc(c1)c2ccc(/C=N\n3cnnc3)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K05 compound treatment -0.1786 -0.0539 -0.04 0.427 0.477 0.44 -0.354330709 -0.34112914836903 -0.342387931028042 0.0337 0.0602 1250333 TimTec1_001633 CCOC(=O)CSc1cc(Cl)c2cccc(C)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K06 compound treatment 2.0111 2.14 1.1 -1.535 -1.48 -1.37 1.371794872 1.38499643263097 1.18077968794305 0.5247 0.2473 1029874 TimTec1_001634 CCOC(=O)C1(O)c2ccccc2-c3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K07 compound treatment 1.3182 1.44 0.96 1.4426 1.49 1.14 1.767295597 1.78049715763097 1.31040914951747 1.9676 0.992 1426581 TimTec1_001635 CC(C)c1cc(NC(=O)c2ccccc2)c(C)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K08 compound treatment -2.0026 -1.88 -1.43 -2.0479 -2.0 -1.85 -1.356643357 -1.34344179636903 -1.34839916000901 -2.6738 -0.9901 1278979 TimTec1_001636 CN(C)c1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K09 compound treatment -1.5547 -1.43 -1.09 -0.0457 0.0046 0.0 0.817204301 0.83040586163097 0.833470098456114 -0.1464 -0.1066 3083036 TimTec1_001637 OC(=O)/C=C\C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K10 compound treatment -2.9386 -2.81 -2.15 -0.442 -0.392 -0.36 0.375 0.38820156063097 0.389634042713078 -1.2242 -0.5534 1138966 TimTec1_001638 O=C(NC1CCCCC1)c2c[nH]c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K11 compound treatment -0.9091 -0.784 -0.6 -0.325 -0.275 -0.25 -0.312977099 -0.29977553836903 -0.300881724255223 -0.6662 -0.9296 3210926 TimTec1_001639 CN(C1CCCCC1)C(=O)CCCOc2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K12 compound treatment -0.9389 -0.814 -0.62 -0.0826 -0.0323 -0.03 -1.60989011 -1.59668854936903 -1.602580405481 -1.3012 -0.7569 1449748 TimTec1_001640 Fc1ccc(cc1)C2C(C3C=Cc4ccccc4N3C2(C#N)C#N)C(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K13 compound treatment -0.186 -0.0614 -0.05 0.1557 0.206 0.19 -0.146666667 -0.13346510636903 -0.133957598911177 0.0057 0.0241 3083110 TimTec1_001641 CS(=O)(=O)c1ccc(s1)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K14 compound treatment 0.4389 0.564 0.43 -0.2189 -0.169 -0.16 0.227848101 0.24104966163097 0.241939146260097 0.2978 0.5755 1649383 TimTec1_001642 Cc1ccc(s1)C2C3CCCC=C3C(C#N)C(N)C2(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K15 compound treatment -0.475 -0.35 -0.27 2.2026 2.25 1.33 1.712121212 1.72532277263097 1.29438811624114 1.3616 0.7258 3083113 TimTec1_001643 CC1(C)C(c2nc(no2)c3ccc(Br)cc3)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K16 compound treatment -0.5167 -0.392 -0.3 -1.0 -0.95 -0.88 -1.5 -1.48679843936903 -1.49228479578821 -1.542 -0.8773 1072463 TimTec1_001644 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K17 compound treatment -0.5164 -0.392 -0.3 0.6347 0.685 0.63 0.882352941 0.89555450163097 0.898859140012775 0.7126 0.625 3083115 TimTec1_001645 COc1cc(/C=N/c2nonc2NC(=O)C)ccc1OC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K18 compound treatment 0.2864 0.411 0.31 1.3223 1.37 1.1 0.34 0.35320156063097 0.354504891061054 1.0218 0.8522 1266444 TimTec1_001646 OC(=O)c1ccc(COc2ccccc2)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K19 compound treatment 0.5357 0.66 0.5 0.8895 0.94 0.87 0.677419355 0.69062091563097 0.693169339407429 1.1936 0.9772 1199220 TimTec1_001647 COc1ccc(cc1)C2C(C(=O)N)C2(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K20 compound treatment 0.4982 0.623 0.48 1.5706 1.62 1.18 3.112676056 3.12587761663097 1.57878549593955 1.8676 0.9209 3083117 TimTec1_001648 CCNC(=S)Nc1c(C)cccc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K21 compound treatment -2.4091 -2.28 -1.74 -1.1472 -1.1 -1.02 -1.521978022 -1.50877646136903 -1.51434391772677 -2.4672 -0.978 3210927 TimTec1_001649 O=C/1/C(=C/c2cccc3OCOc32)/CCC\C1=C/c4cccc5OCOc54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K22 compound treatment 0.0085 0.133 0.1 -1.007 -0.957 -0.89 -0.75 -0.73679843936903 -0.739517260387694 -0.8797 -0.7594 1204849 TimTec1_001650 Oc1ccc2c(=O)c(coc2c1CN3CCCCC3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K23 mock treatment 0.4749 0.6 0.46 0.2466 0.297 0.27 0.300699301 0.31390086163097 0.315059170626724 0.6048 0.9757 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 K24 mock treatment 0.3063 0.431 0.33 0.1963 0.247 0.23 0.342105263 0.35530682363097 0.356617922580894 0.5276 0.984 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L01 compound treatment -0.414 -0.289 -0.22 -0.3272 -0.277 -0.26 0.316546763 0.32974832363097 0.330965110509515 -0.0844 -0.1783 1427041 TimTec1_001651 C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L02 compound treatment -0.1199 0.00479 0.0 0.6686 0.719 0.67 0.193181818 0.20638337863097 0.207144943039555 0.506 0.7258 1045556 TimTec1_001652 COc1ccc2[n+]([O-])cccc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L03 compound treatment -0.2832 -0.159 -0.12 -0.7455 -0.695 -0.64 0.036809816 0.0500113766309696 0.0501959209713092 -0.4125 -0.628 3210928 TimTec1_001653 O=C(N1CCN(CC1)C2=NC(=O)/C(=C/c3cccs3)/S2)c4cc5ccccc5oc4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L04 compound treatment -0.8482 -0.724 -0.55 0.2676 0.318 0.29 -0.422535211 -0.40933365036903 -0.410844110859721 -0.386 -0.5157 3083122 TimTec1_001654 COc1ccc(/C=C/C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L05 compound treatment -2.3466 -2.22 -1.7 -3.3216 -3.27 -3.03 -2.386308068 -2.37310650736903 -2.38186338239348 -4.1029 -0.9746 1566626 TimTec1_001655 Fc1ccc(cc1)C(CC(=O)c2cccs2)SCc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L06 compound treatment 3.7234 3.85 1.3 4.3023 4.35 1.59 2.440677966 2.45387952663097 1.46817181988318 2.5157 0.9965 1449697 TimTec1_001656 CC1Cc2cc(OCC(=O)O)ccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L07 compound treatment -1.1498 -1.03 -0.78 -0.4588 -0.409 -0.38 0.089385475 0.10258703563097 0.102965586634626 -0.6106 -0.6978 3083124 TimTec1_001657 NC1=Cc2ccccc2CN1c3ccccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L08 compound treatment 0.0517 0.176 0.13 0.0253 0.0756 0.07 1.894117647 1.90731920763097 1.34513809508023 0.8947 0.661 3210929 TimTec1_001658 COc1ccc(cc1)N2CC(=O)N(/N=C/c3ccccc3C(=O)O)C2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L09 compound treatment -0.7362 -0.612 -0.47 -1.404 -1.35 -1.25 0.099601594 0.11280315463097 0.113219403595944 -0.9277 -0.6912 1667441 TimTec1_001659 NC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L10 compound treatment -0.8098 -0.685 -0.52 -2.9875 -2.94 -2.72 -3.476510067 -3.46330850636903 -3.47608827822807 -3.879 -0.8728 1921446 TimTec1_001660 CC1=CC(=O)N(CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L11 compound treatment -1.2041 -1.08 -0.82 -0.2479 -0.198 -0.18 -0.326241135 -0.31303957436903 -0.314194705174135 -0.7626 -0.847 1703270 TimTec1_001661 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1Cc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L12 compound treatment -0.2111 -0.0864 -0.07 -0.2601 -0.21 -0.19 -1.539534884 -1.52633332336903 -1.53196556537624 -1.0347 -0.6694 1414477 TimTec1_001662 CC(C)Cc1ccc(cc1)C(C)C(=O)NCCc2c[nH]c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L13 compound treatment 0.845 0.97 0.74 0.8696 0.92 0.85 0.888297872 0.90149943263097 0.90482600808877 1.4414 0.9966 1436746 TimTec1_001663 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L14 compound treatment 3.8792 4.0 1.31 -0.1404 -0.0901 -0.08 1.673076923 1.68627848363097 1.28269029191765 1.4471 0.7893 1148985 TimTec1_001664 CCCCC1(SCCS1)c2cc(O)cc(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L15 compound treatment 0.0351 0.16 0.12 -0.9171 -0.867 -0.8 -0.652173913 -0.63897235236903 -0.641330190509206 -0.7633 -0.7378 3083129 TimTec1_001665 Nc1cccc(c1)C2=NCCN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L16 compound treatment 0.1033 0.228 0.17 -0.2821 -0.232 -0.21 -0.473333333 -0.46013177236903 -0.461829680327608 -0.2901 -0.5391 3211052 TimTec1_001666 CNC(=S)Nc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L17 compound treatment 0.666 0.791 0.6 0.7426 0.793 0.73 0.542857143 0.55605870363097 0.55811058649372 1.0944 0.9931 3083131 TimTec1_001667 Cc1nc2ccc(Cl)cc2n1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L18 compound treatment 1.5474 1.67 1.01 1.3391 1.39 1.11 0.46875 0.48195156063097 0.483729984638142 1.5032 0.9535 1188527 TimTec1_001668 CN1CCCc2cc(ccc12)c3ccnc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L19 compound treatment -0.744 -0.619 -0.47 0.2585 0.309 0.29 0.566666667 0.57986822763097 0.582007968761106 0.2282 0.2844 3211053 TimTec1_001669 CC(C)/C=c\1/[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L20 compound treatment -1.9043 -1.78 -1.36 0.6542 0.705 0.65 0.296442688 0.30964424863097 0.310786850523839 -0.228 -0.1482 3083134 TimTec1_001670 CCOC(=O)c1sc(NC(=O)C)c(C#N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L21 compound treatment 1.0906 1.22 0.89 0.8023 0.853 0.79 1.453367876 1.46656943663097 1.21061336159475 1.6679 0.983 3211054 TimTec1_001671 CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]3C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N5CCCC[C@H]1[C@H]35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L22 compound treatment 0.1229 0.248 0.19 0.3275 0.378 0.35 0.897058824 0.91026038463097 0.913619288415173 0.8385 0.8416 1341798 TimTec1_001672 O=C(Nc1ccccc1)OCC2(C(=O)c3ccccc3C2=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L23 mock treatment 0.8254 0.95 0.72 0.4034 0.454 0.42 0.380952381 0.39415394163097 0.395608388279924 0.8895 0.96 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 L24 mock treatment 0.4754 0.6 0.46 0.1649 0.215 0.2 0.506550218 0.51975177863097 0.521669687226758 0.6806 0.9424 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M01 compound treatment 0.7788 0.903 0.69 0.6367 0.687 0.64 0.605381166 0.61858272663097 0.620865326089767 1.1238 0.999 3083213 TimTec1_001673 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M02 compound treatment 0.6432 0.768 0.59 1.7703 1.82 1.23 1.590643275 1.60384483563097 1.25694760605908 1.777 0.9569 3211055 TimTec1_001674 Clc1ccc(cc1)C(CC(=O)c2ccc(Br)cc2)C3CCCCC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M03 compound treatment -1.1014 -0.977 -0.75 -0.5654 -0.515 -0.48 -0.548022599 -0.534821038369031 -0.536794553244532 -1.0156 -0.9813 3083215 TimTec1_001675 COc1ccc2CCC3[C@@](C)(CO)CCC[C@]3(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M04 compound treatment -2.7895 -2.66 -2.03 -0.0816 -0.0313 -0.03 -1.296072508 -1.28287094736903 -1.28760480171721 -1.9342 -0.8035 3211056 TimTec1_001676 COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M05 compound treatment 1.5905 1.72 1.02 1.4559 1.51 1.15 3.108695652 3.12189721263097 1.57822513738679 2.1629 0.9823 1459549 TimTec1_001677 C=CCCN1C[C@@H]2CC(C1)c3cccc(=O)n3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M06 compound treatment 2.5227 2.65 1.18 1.4579 1.51 1.15 2.634482759 2.64768431963097 1.50378440831408 2.2101 0.9921 1091851 TimTec1_001678 CC1=C(SCCO1)C(=O)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M07 compound treatment -2.2632 -2.14 -1.63 -2.9745 -2.92 -2.71 -2.068 -2.05479843936903 -2.0623807425982 -3.6962 -0.9792 3083218 TimTec1_001679 OCn1nc(oc1=S)c2ccc(Cl)cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M08 compound treatment -0.9101 -0.785 -0.6 0.5226 0.573 0.53 -0.117647059 -0.10444549836903 -0.104830907187911 -0.1003 -0.1242 3211058 TimTec1_001680 CN(C)c1ccc(cc1)N/2CC(=O)S\C2=N\C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M09 compound treatment 1.7044 1.83 1.05 1.8509 1.9 1.25 1.169934641 1.18313620163097 1.09821043951765 1.9625 0.9969 1163310 TimTec1_001681 CN(C(=O)CSc1ccccc1C(=O)O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M10 compound treatment -2.0847 -1.96 -1.5 -0.3471 -0.297 -0.27 -0.405228758 -0.39202719736903 -0.393473796231275 -1.2494 -0.7954 1289766 TimTec1_001682 Cc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M11 compound treatment -1.6625 -1.54 -1.17 -3.8324 -3.78 -3.5 -3.296703297 -3.28350173636903 -3.29561801275977 -4.6022 -0.9297 3211059 TimTec1_001683 O=C/1ON=C(\C1=C\C=C\c2ccccc2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M12 compound treatment -0.2724 -0.148 -0.11 -0.23 -0.18 -0.17 0.17699115 0.19019271063097 0.190894530710424 -0.0509 -0.1837 1227323 TimTec1_001684 O=C(C1C(c2cccnc2)C(C#N)(C#N)C3C=Cc4ccccc4N13)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M13 compound treatment -0.8567 -0.732 -0.56 -0.5021 -0.452 -0.42 -0.66 -0.64679843936903 -0.649185156139632 -0.9388 -0.985 1914043 TimTec1_001685 CCSc1sc(CN(C)C)cc1/C=N/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M14 compound treatment 0.1272 0.252 0.19 0.1602 0.211 0.19 0.265895954 0.27909751463097 0.280127397633552 0.3852 0.9836 1340838 TimTec1_001686 CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M15 compound treatment 0.5361 0.661 0.5 0.4478 0.498 0.46 -0.064748201 -0.0515466403690304 -0.0517368499050289 0.5275 0.7698 1362482 TimTec1_001687 Nc1nonc1NC(=O)CSc2ncccc2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M16 compound treatment -0.8465 -0.722 -0.55 -0.6036 -0.553 -0.51 -0.192118227 -0.17891666636903 -0.179576877312922 -0.7175 -0.9277 1375046 TimTec1_001688 NNC(=O)CSCc1ccc(Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M17 compound treatment -0.148 -0.0234 -0.02 0.7258 0.776 0.72 0.944827586 0.95802914663097 0.961564319401671 0.9598 0.7994 1460899 TimTec1_001689 CC(=O)Nc1nonc1N2CCCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M18 compound treatment 3.0556 3.18 1.24 -1.2833 -1.23 -1.14 2.182926829 2.19612838963097 1.41486736784808 0.8722 0.3966 1065783 TimTec1_001690 CNC(=S)Nc1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M19 compound treatment 0.4133 0.538 0.41 0.8958 0.946 0.88 0.699152542 0.71235410263097 0.71498272289328 1.1556 0.9606 1042406 TimTec1_001691 Clc1ccc(NC(=O)NC2CCCCC2)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M20 compound treatment -0.9359 -0.811 -0.62 -0.0302 0.0201 0.02 -0.790849673 -0.77764811236903 -0.780517670609197 -0.7973 -0.8002 1082102 TimTec1_001692 COc1ccc(NC(=S)Nc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M21 compound treatment 1.2 1.32 0.92 1.3073 1.36 1.1 1.476923077 1.49012463763097 1.21889501498331 1.8693 0.9937 3211060 TimTec1_001693 CN1C/C(=C\c2ccccc2C)/C(=O)\C(=C\c3ccccc3C)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M22 compound treatment -0.7949 -0.67 -0.51 -1.425 -1.37 -1.27 -0.746575342 -0.73337378136903 -0.736079965238028 -1.4552 -0.9347 3083226 TimTec1_001694 O=C(/C(=C\1/NC(=O)c2ccccc2N1)/C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M23 mock treatment 0.0968 0.221 0.17 -0.9893 -0.939 -0.87 -1.076502732 -1.06330117136903 -1.06722480287993 -1.0206 -0.7359 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 M24 mock treatment 0.43 0.555 0.42 0.2645 0.315 0.29 0.161016949 0.17421850963097 0.174861384154741 0.5136 0.9461 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N01 compound treatment -0.8895 -0.765 -0.58 0.7533 0.804 0.74 0.224489796 0.23769135663097 0.238568448956133 0.2304 0.2362 1397605 TimTec1_001695 Cc1ccc(cc1)N(C2CCS(=O)(=O)C2)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N02 compound treatment -2.0586 -1.93 -1.48 0.366 0.416 0.39 0.970588235 0.98378979563097 0.987420026412401 -0.0594 -0.0327 1024491 TimTec1_001696 COC(=O)c1ccc(=O)oc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N03 compound treatment -2.3808 -2.26 -1.72 -1.5821 -1.53 -1.42 -0.825 -0.81179843936903 -0.814794013927746 -2.2833 -0.9615 3211061 TimTec1_001697 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N04 compound treatment -0.1895 -0.0648 -0.05 -0.1848 -0.134 -0.12 -0.226666667 -0.21346510636903 -0.214252802687232 -0.2241 -0.887 3083229 TimTec1_001698 Brc1cccc(c1)C(=O)C2=CC3Cc4ccccc4C3C=C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N05 compound treatment -3.5833 -3.46 -2.64 -2.8515 -2.8 -2.59 -2.723404255 -2.71020269436903 -2.72020347023468 -4.5919 -0.9998 1440003 TimTec1_001699 CCc1cc(c2n[nH]c(CCC(=O)O)c2c3nc4ccccc4n3C)c(O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N06 compound treatment -0.0269 0.0977 0.07 -2.9747 -2.92 -2.71 -0.840277778 -0.82707621736903 -0.830128167649687 -1.9996 -0.7058 3083231 TimTec1_001700 OC(=O)C1(SCCCS1)C2CCC3OCOC3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N07 compound treatment -0.4519 -0.327 -0.25 -0.6317 -0.581 -0.54 0.424528302 0.43772986263097 0.439345106485228 -0.2014 -0.2727 1108575 TimTec1_001701 C[N+](=Cc1ccc(C#N)cc1)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N08 compound treatment -1.2005 -1.08 -0.82 -1.2179 -1.17 -1.08 -2.041450777 -2.02824921636903 -2.03573355171219 -2.2735 -0.9292 1363444 TimTec1_001702 OC(CN1C(=O)c2ccccc2C1=O)CN3CCN(CC3)c4ccccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N09 compound treatment -4.0 -3.88 -2.96 -3.0806 -3.03 -2.81 -2.220512821 -2.20731126036903 -2.2154563431064 -4.6065 -0.9928 1864240 TimTec1_001703 COc1cc(/C=C(\C#N)/c2ccc(Cl)cc2)ccc1OC(=O)C3COc4ccccc4O3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N10 compound treatment 0.33 0.455 0.35 0.7143 0.765 0.71 0.340314136 0.35351569663097 0.354820186237721 0.8139 0.9414 3082142 TimTec1_001704 CC(=O)O/C(=C\c1cn(C(=O)C)c2ccccc12)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N11 compound treatment -0.8203 -0.696 -0.53 -0.7519 -0.702 -0.65 -1.891719745 -1.87851818436903 -1.8854500051367 -1.7701 -0.8577 1722000 TimTec1_001705 Cc1cccc(c1)N2C(=O)c3sc4nccc(=O)n4c3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N12 compound treatment 2.681 2.81 1.2 1.4951 1.55 1.16 1.810810811 1.82401237163097 1.32264358364489 2.1234 0.9984 1517994 TimTec1_001706 Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N13 compound treatment -1.4315 -1.31 -1.0 -0.8784 -0.828 -0.77 -0.91503268 -0.90183111936903 -0.90515891876655 -1.541 -0.9944 3082144 TimTec1_001707 Fc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N14 compound treatment 2.1886 2.31 1.13 1.8817 1.93 1.26 1.52238806 1.53558962063097 1.23448184605397 2.0945 0.9989 1606324 TimTec1_001708 CN(C)c1nc2ccc(OCCN3CCOCC3)cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N15 compound treatment 0.2295 0.354 0.27 0.2096 0.26 0.24 0.193939394 0.20714095463097 0.207905314530753 0.415 0.9944 3082146 TimTec1_001709 CC(CC(=O)O)n1ccnc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N16 compound treatment -0.3133 -0.189 -0.14 1.0056 1.06 0.98 -0.032467532 -0.0192659713690304 -0.0193370637127492 0.4687 0.4754 3211063 TimTec1_001710 CCNC(=S)Nc1ccc(F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N17 compound treatment -1.6135 -1.49 -1.14 -1.0884 -1.04 -0.96 -0.854014599 -0.84081303836903 -0.843915678167565 -1.6982 -0.9926 3082148 TimTec1_001711 C(CSc1nc2ccccc2o1)Sc3nc4ccccc4o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N18 compound treatment 1.7833 1.91 1.06 0.8069 0.857 0.79 1.312849162 1.32605072263097 1.15803110183531 1.7399 0.9884 1722403 TimTec1_001712 OC(OCC1Cc2ccccc2O1)C3Cc4ccccc4O3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N19 compound treatment -0.148 -0.0233 -0.02 0.4293 0.48 0.44 0.311850312 0.32505187263097 0.326251329383649 0.4345 0.788 3211064 TimTec1_001713 COc1ccc(/C=c/2\[nH]c(=O)\c(=C/c3ccc(OC)cc3)\[nH]c2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N20 compound treatment 1.0966 1.22 0.89 1.7418 1.79 1.23 1.608187135 1.62138869563097 1.26254962448432 1.9519 0.9891 1707203 TimTec1_001714 Cc1cccc(Nc2nc3nonc3nc2Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N21 compound treatment -0.1561 -0.0315 -0.02 0.075 0.125 0.12 0.188841202 0.20204276263097 0.202788309961635 0.1702 0.7246 3211065 TimTec1_001715 CC(C)(C)C1(O)C=C(O)C(=O)N1c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N22 compound treatment 0.4389 0.564 0.43 1.6282 1.68 1.2 1.425925926 1.43912748663097 1.20078092873005 1.6327 0.9334 1565579 TimTec1_001716 O=C(OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3)c4cc5ccccc5oc4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N23 mock treatment 0.099 0.224 0.17 0.1027 0.153 0.14 -0.171003717 -0.15780215636903 -0.158384453774402 0.0889 0.3261 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 N24 mock treatment 0.781 0.906 0.69 0.6335 0.684 0.63 0.357615894 0.37081745463097 0.372185788541396 0.9795 0.9712 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O01 compound treatment 0.0226 0.147 0.11 -0.908 -0.858 -0.79 0.028248588 0.0414501486309696 0.0416031016358933 -0.3697 -0.4602 3211066 TimTec1_001717 CC1=C(C)C2C(=NC(=NC2=O)c3ccc(o3)c4ccc(cc4)C(=O)O)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O02 compound treatment 0.7797 0.904 0.69 0.9522 1.0 0.93 1.061728395 1.07492995563097 1.04788557259071 1.5394 0.9863 3082153 TimTec1_001718 CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O03 compound treatment -1.0 -0.875 -0.67 -0.6545 -0.604 -0.56 -0.232142857 -0.21894129636903 -0.219749200086812 -0.8356 -0.9298 1487341 TimTec1_001719 COc1ccc(NC(c2ccc(C)cc2)n3ncc4c(=O)n(C)c5ccccc5c34)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O04 compound treatment -0.9107 -0.786 -0.6 -0.4085 -0.358 -0.33 1.607843137 1.62104469763097 1.26244043722704 0.191 0.133 3082155 TimTec1_001720 Cc1sc2NC(NC(=O)c2c1C)/C=C/c3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O05 compound treatment 1.2914 1.42 0.95 1.2 1.25 1.06 1.371287129 1.38448868963097 1.18058814381012 1.8394 0.996 3211067 TimTec1_001721 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O06 compound treatment -1.0421 -0.917 -0.7 -0.8239 -0.774 -0.72 -0.638709677 -0.62550811636903 -0.627816270842845 -1.1802 -0.9984 1300191 TimTec1_001722 C(Nc1ncnc2nc[nH]c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O07 compound treatment -1.7218 -1.6 -1.22 -1.7547 -1.7 -1.58 -1.197278912 -1.18407735136903 -1.18844665268485 -2.301 -0.9912 3211068 TimTec1_001723 Cc1nn(c(C)c1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O08 compound treatment -0.3201 -0.195 -0.15 0.381 0.431 0.4 0.493421053 0.50662261363097 0.508492074988203 0.438 0.6601 1782754 TimTec1_001724 OC(=O)c1c[nH]c2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O09 compound treatment -2.3348 -2.21 -1.69 -0.1574 -0.107 -0.1 -0.116402116 -0.10320055536903 -0.103581370289479 -1.0908 -0.6444 1165165 TimTec1_001725 C=CCn1nnnc1SCc2cccc(CSc3nnnn3CC=C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O10 compound treatment -0.3352 -0.211 -0.16 0.0072 0.0575 0.05 0.05027933 0.0634808906309696 0.0637151381137395 -0.0252 -0.1396 1284834 TimTec1_001726 CCc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O11 compound treatment -0.7091 -0.584 -0.45 -0.1911 -0.141 -0.13 -0.144444444 -0.13124288336903 -0.131727175803416 -0.4088 -0.8464 3209092 TimTec1_001727 OC(=O)c1ccc(N/C=C/2\C(=O)ON=C2c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O12 compound treatment -2.2555 -2.13 -1.63 -1.6647 -1.61 -1.49 -1.96969697 -1.95649540936903 -1.96371496977753 -2.9356 -0.9933 1145898 TimTec1_001728 Nc1nc2CCCCCc2c(c1C#N)c3cccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O13 compound treatment -0.0341 0.0906 0.07 0.2159 0.266 0.25 -0.149659864 -0.13645830336903 -0.136961840949388 0.1031 0.3552 3209093 TimTec1_001729 Cc1cc(C(=O)O)c(s1)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O14 compound treatment -1.8167 -1.69 -1.29 -2.4721 -2.42 -2.24 -4.117647059 -4.10444549836903 -4.11959109599066 -4.4187 -0.9083 1667092 TimTec1_001730 COc1ccc(cc1)c2c[nH]c(=N)s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O15 compound treatment -0.4449 -0.32 -0.24 0.4061 0.456 0.42 0.282442748 0.29564430863097 0.296735250084432 0.2742 0.48 1602686 TimTec1_001731 Nc1nonc1NC(=O)CSC2=NCCS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O16 compound treatment -0.3532 -0.229 -0.17 0.6127 0.663 0.61 0.560509554 0.57371111463097 0.575828135723516 0.5862 0.682 1216965 TimTec1_001732 COc1ccc(cc1OC)S(=O)(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O17 compound treatment -0.1814 -0.0568 -0.04 0.0147 0.065 0.06 -0.19047619 -0.17727462936903 -0.177928781118886 -0.093 -0.4825 3209094 TimTec1_001733 CC(=O)Nc1nonc1Nc2csc(CC#N)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O18 compound treatment -0.8602 -0.736 -0.56 -1.0197 -0.969 -0.9 -1.037037037 -1.02383547636903 -1.02761347760257 -1.4356 -0.973 3082865 TimTec1_001734 Cc1cccc(C)c1NS(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O19 compound treatment 1.0991 1.22 0.89 0.8879 0.938 0.87 0.52173913 0.53494069063097 0.536914647028966 1.3263 0.9783 3209095 TimTec1_001735 OC(=O)Nc1cc(Cl)cc(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O20 compound treatment -2.0965 -1.97 -1.5 -2.089 -2.04 -1.89 -1.701219512 -1.68801795136903 -1.69424681728519 -2.9368 -0.9958 3082867 TimTec1_001736 OC(=O)c1ccc(/N=C/c2ccc(o2)c3ccc(Cl)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O21 compound treatment 0.0962 0.221 0.17 -0.4155 -0.365 -0.34 -0.220238095 -0.20703653436903 -0.207800508953119 -0.2179 -0.5054 1913174 TimTec1_001737 CN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O22 compound treatment -0.6229 -0.498 -0.38 0.7923 0.843 0.78 -3.883597884 -3.87039632336903 -3.88467826848762 -2.0119 -0.5054 1594528 TimTec1_001738 NC(=O)c1ccc(OC2CSC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O23 mock treatment 0.5586 0.683 0.52 0.5078 0.558 0.52 0.157142857 0.17034441763097 0.170972996572401 0.6981 0.9262 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 O24 mock treatment 0.7117 0.836 0.64 0.5345 0.585 0.54 0.312056738 0.32525829863097 0.326458517105333 0.8696 0.9679 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P01 compound treatment -3.1617 -3.04 -2.32 -3.3297 -3.28 -3.04 -3.655430712 -3.64222915136903 -3.6556691488533 -5.2019 -0.9838 1562676 TimTec1_001739 S=c1oc(Cc2ccccc2)nn1CN3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P02 compound treatment -0.2275 -0.103 -0.08 0.7733 0.824 0.76 -0.228187919 -0.21498635836903 -0.215779668178916 0.2704 0.3395 1066227 TimTec1_001740 CC(=O)Nc1nc(C)cs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P03 compound treatment 1.2527 1.38 0.94 0.5363 0.587 0.54 -0.306451613 -0.29325005236903 -0.294332158903876 0.6851 0.6101 3209096 TimTec1_001741 Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P04 compound treatment -0.3926 -0.268 -0.2 1.3873 1.44 1.12 0.006622517 0.0198240776309696 0.0198972294131379 0.5422 0.4746 1472764 TimTec1_001742 OCCNC(=O)c1ccc2OCCOCCOCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P05 compound treatment 5.6111 5.74 1.4 4.6648 4.72 1.62 2.116564417 2.12976597763097 1.39987278437787 2.5546 0.9975 1707455 TimTec1_001743 C(N1CCCc2ccccc12)c3cn4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P06 compound treatment 0.9346 1.06 0.81 0.3765 0.427 0.4 0.028248588 0.0414501486309696 0.0416031016358933 0.7189 0.7981 1631427 TimTec1_001744 COc1ccc2c(CCC3=C(C)C(=O)CCC32C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P07 compound treatment 0.3134 0.438 0.33 -1.4156 -1.37 -1.26 -0.720207254 -0.70700569336903 -0.709614577748716 -0.9466 -0.6363 1684686 TimTec1_001745 N1C(Nc2cccc3cccc1c23)c4ccncc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P08 compound treatment -1.9292 -1.8 -1.38 -0.1561 -0.106 -0.1 -0.594594595 -0.58139303436903 -0.583538402108002 -1.1885 -0.793 1244779 TimTec1_001746 C(OCc1ccccc1)C(CSc2ccccc2)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P09 compound treatment -2.4439 -2.32 -1.77 -2.9153 -2.86 -2.65 -2.494736842 -2.48153528136903 -2.49069226368745 -3.9915 -0.9864 3082946 TimTec1_001747 Clc1ccccc1/C=C/C(=O)Nc2nnc[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P10 compound treatment 2.2761 2.4 1.14 2.2596 2.31 1.34 1.694656489 1.70785804963097 1.28919350057866 2.1798 0.9978 3209097 TimTec1_001748 O=C/1OC(=N\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P11 compound treatment -1.6416 -1.52 -1.16 -1.5467 -1.5 -1.39 -1.096551724 -1.08335016336903 -1.08734777660673 -2.0961 -0.9945 1718471 TimTec1_001749 CCCc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P12 compound treatment 1.1387 1.26 0.9 1.3698 1.42 1.12 0.761904762 0.77510632263097 0.777966501547028 1.6165 0.9889 1434439 TimTec1_001750 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P13 compound treatment -0.6709 -0.546 -0.42 -0.1299 -0.0796 -0.07 0.145833333 0.15903489363097 0.159621739895024 -0.191 -0.4223 3209098 TimTec1_001751 Cc1nnc(C)n1/N=C/C=C\c2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P14 compound treatment -1.61 -1.49 -1.13 -0.9021 -0.852 -0.79 0.137566138 0.15076769863097 0.151324038555257 -1.0224 -0.736 1284591 TimTec1_001752 CS(=O)(=O)Cc1ccc(Oc2ccc(NS(=O)(=O)C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P15 compound treatment -0.5502 -0.426 -0.32 -1.1429 -1.09 -1.01 -0.994382022 -0.98118046136903 -0.984801063583873 -1.3401 -0.9251 1689423 TimTec1_001753 COc1cc-2c(CC3N(C)CCc4c(OC)c(OC)c(OC)c2c34)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P16 compound treatment 1.8663 1.99 1.08 2.0955 2.15 1.31 1.203947368 1.21714892863097 1.11309051547309 2.0208 0.9962 3082952 TimTec1_001754 CCNC(=S)N1CCOCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P17 compound treatment 0.0245 0.149 0.11 0.1824 0.233 0.22 0.059210526 0.0724120866309696 0.0726792906485381 0.2321 0.9126 1735540 TimTec1_001755 CCCCn1c(=O)oc2cc(Br)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P18 compound treatment 0.7532 0.878 0.67 1.3927 1.44 1.13 2.445414847 2.45861640763097 1.46908466096579 1.8848 0.9576 3209099 TimTec1_001756 FC(F)(F)c1cccc(NC(=O)CSc2cccc3cccnc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P19 compound treatment -0.0777 0.047 0.04 -0.2865 -0.236 -0.22 -0.247058824 -0.23385726336903 -0.234720207709085 -0.2411 -0.7468 3082954 TimTec1_001757 CCN1CC(=O)N(C1=S)c2ccccc2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P20 compound treatment -0.6763 -0.552 -0.42 0.5327 0.583 0.54 0.794520548 0.80772210863097 0.810702641336856 0.5367 0.5058 1412266 TimTec1_001758 CC(=O)n1c2ccc(C)cc2c3nc4ccccc4nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P21 compound treatment 0.3973 0.522 0.4 1.1379 1.19 1.03 0.975124378 0.98832593863097 0.99197290799418 1.3986 0.9412 3209100 TimTec1_001759 Cc1cn(C2CC(NC(=O)C(C)(C)C)C(CO)O2)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P22 compound treatment 0.0827 0.207 0.16 0.3263 0.377 0.35 0.556962025 0.57016358563097 0.57226751617406 0.6231 0.9049 1065752 TimTec1_001760 O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P23 mock treatment -0.3736 -0.249 -0.19 -0.9618 -0.912 -0.84 -0.979166667 -0.96596510636903 -0.969529563205748 -1.1568 -0.8902 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2067 P24 mock treatment 0.014 0.139 0.11 0.9771 1.03 0.95 -0.085470085 -0.0722685243690304 -0.0725351986350761 0.5685 0.5922 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A01 compound treatment 1.1367 1.26 0.9 1.1303 1.18 1.03 0.557077626 0.57027918663097 0.572383543747207 1.4461 0.9744 1440335 TimTec1_002465 COc1ccc2N(C(=O)CN3C(=O)CCC3=O)C(C)(C)C=C(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A02 compound treatment -2.0452 -1.92 -1.47 -2.3172 -2.27 -2.1 -2.709876543 -2.69667498236903 -2.70662584033888 -3.6207 -0.9719 3210671 TimTec1_002466 Oc1ccccc1/C=N/c2ccc(cc2)C(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A03 compound treatment 0.8778 1.0 0.76 1.4392 1.49 1.14 0.282828283 0.29602984363097 0.29712220772678 1.2718 0.905 1235611 TimTec1_002467 CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A04 compound treatment 3.2772 3.4 1.26 3.1827 3.23 1.48 3.696629213 3.70983077363097 1.65186021025414 2.5363 0.994 3210672 TimTec1_002468 CC(NC(=O)/C=C/c1cccc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A05 compound treatment 0.3695 0.494 0.38 -0.5395 -0.489 -0.45 -0.21192053 -0.19871896936903 -0.199452251745674 -0.159 -0.2555 3210673 TimTec1_002469 C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A06 compound treatment 0.2393 0.364 0.28 0.0801 0.13 0.12 0.243697479 0.25689903963097 0.257847009213019 0.3789 0.9527 3083610 TimTec1_002470 COC(=O)COc1c(C)cc(Br)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A07 compound treatment -0.6982 -0.574 -0.44 0.0437 0.094 0.09 -0.747572816 -0.73437125536903 -0.737081119964169 -0.628 -0.7288 3210674 TimTec1_002471 Oc1cc(=O)n(n2c(=O)cc(O)n(c3ccccc3)c2=S)c(=S)n1c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A08 compound treatment 0.3514 0.476 0.36 -0.0938 -0.0434 -0.04 -0.115942029 -0.10274046836903 -0.103119585546733 0.127 0.3343 1664815 TimTec1_002472 Cn1c(Cl)c(CN)c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A09 compound treatment -2.1488 -2.02 -1.54 -1.4824 -1.43 -1.33 -2.443298969 -2.43009740836903 -2.43906458250818 -3.0656 -0.9649 3083613 TimTec1_002473 CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n3c1ccc4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A10 compound treatment -2.2047 -2.08 -1.59 -2.5344 -2.48 -2.3 -2.069444444 -2.05624288336903 -2.06383051666474 -3.436 -0.989 3210675 TimTec1_002474 COc1ccc2ccccc2c1/C=N/c3ccc(C)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A11 compound treatment 2.3851 2.51 1.16 2.6493 2.7 1.41 2.751592357 2.76479391763097 1.52371297983198 2.3627 0.9938 3210676 TimTec1_002475 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C/NCCC3=CCCCC3)/C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A12 compound treatment 0.8938 1.02 0.78 -0.2981 -0.248 -0.23 1.105691057 1.11889261763097 1.06890466537741 0.9334 0.6959 3083616 TimTec1_002476 CCn1c2ccccc2c3cc(/C=N/c4cccc(C#N)c4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A13 compound treatment 0.4494 0.574 0.44 0.6289 0.679 0.63 0.662337662 0.67553922263097 0.678031994248393 1.0075 0.9845 1250862 TimTec1_002477 CC(N1C(=O)c2ccccc2C1=O)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A14 compound treatment 0.2447 0.369 0.28 0.3095 0.36 0.33 0.360655738 0.37385729863097 0.375236849709239 0.5717 0.9934 1382898 TimTec1_002478 NC(=O)c1cccc(c1)N2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A15 compound treatment 3.769 3.89 1.3 5.1948 5.25 1.66 2.177777778 2.19097933863097 1.41372401862403 2.5227 0.9948 3210677 TimTec1_002479 Cc1ccc(C(=O)c2ccn(n2)C(=O)c3ccc(F)cc3)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A16 compound treatment 0.7427 0.867 0.66 0.9847 1.04 0.96 1.355555556 1.36875711663097 1.17461619175739 1.6136 0.9755 3083617 TimTec1_002480 COc1cc(OC)c(/C=N/O)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A17 compound treatment 0.9922 1.12 0.85 0.8793 0.93 0.86 0.868613139 0.88181469963097 0.885068637494867 1.5 0.9999 3210678 TimTec1_002481 Clc1cc(NC(=O)C2CC2)ccc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A18 compound treatment 0.2081 0.333 0.25 0.1316 0.182 0.17 0.66031746 0.67351902063097 0.676004337607658 0.6341 0.8552 3210679 TimTec1_002482 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc4ccccc4c3)c1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A19 compound treatment 1.39 1.51 0.97 0.3853 0.436 0.4 -1.371134021 -1.35793246036903 -1.36294329524314 0.0087 0.0051 3083619 TimTec1_002483 CCOc1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A20 compound treatment 0.1378 0.262 0.2 0.0217 0.0721 0.07 0.022058824 0.0352603846309696 0.0353904971145722 0.1746 0.8157 1596328 TimTec1_002484 Oc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A21 compound treatment -3.8105 -3.69 -2.81 -4.4429 -4.39 -4.07 -3.259259259 -3.24605769836903 -3.25803580449216 -5.8532 -0.9884 3210680 TimTec1_002485 CCN(CC)c1ccc(/C=N/c2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A22 compound treatment 0.0316 0.156 0.12 0.9111 0.961 0.89 0.073170732 0.0863722926309696 0.0866910104676094 0.6329 0.7013 3210681 TimTec1_002486 CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(c2ccc(F)cc2)c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A23 mock treatment 1.858 1.98 1.08 1.7092 1.76 1.22 2.123188406 2.13638996663097 1.40139510061917 2.1341 0.9942 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 A24 mock treatment 0.3654 0.49 0.37 0.184 0.234 0.22 0.040322581 0.0535241416309696 0.0537216482399641 0.3722 0.8543 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B01 compound treatment 0.0628 0.187 0.14 0.4129 0.463 0.43 0.294117647 0.30731920763097 0.308453230012805 0.5083 0.9287 3210682 TimTec1_002487 CCc1n[nH]c(=O)n1Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B02 compound treatment 0.8543 0.979 0.75 1.539 1.59 1.17 1.149659864 1.16286142463097 1.08913539575796 1.7364 0.9836 1134528 TimTec1_002488 Clc1cccc(NC(=O)NCCN2Cc3ccccc3C2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B03 compound treatment 0.3005 0.425 0.32 0.1346 0.185 0.17 0.091603053 0.10480461363097 0.105191347602118 0.3469 0.909 1695505 TimTec1_002489 COC(=O)c1ccccc1NC(=O)c2c(C)nc3ccccn23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B04 compound treatment 1.9791 2.1 1.1 2.905 2.96 1.45 5.087591241 5.10079280163097 1.77546417296235 2.4938 0.982 1061354 TimTec1_002490 OC(=O)CCCN1C(=O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B05 compound treatment -1.0243 -0.9 -0.69 -1.7904 -1.74 -1.61 -1.459677419 -1.44647585836903 -1.45181342256107 -2.1648 -0.9516 3210683 TimTec1_002491 C/C(=N\n1cnnc1)/c2ccc(cc2)n3cnnn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B06 compound treatment 2.5824 2.71 1.19 2.5854 2.64 1.4 2.957446809 2.97064836963097 1.55619837307223 2.3904 0.994 1660739 TimTec1_002492 Clc1cccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B07 compound treatment -0.6201 -0.495 -0.38 -2.3389 -2.29 -2.12 -0.394736842 -0.38153528136903 -0.382943164566009 -1.6629 -0.7605 1742832 TimTec1_002493 CCOC(=O)N(C)CCc1cc2OCOc2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B08 compound treatment 0.2687 0.393 0.3 -0.2567 -0.206 -0.19 -0.202586207 -0.18938464636903 -0.190083484653217 -0.0468 -0.116 3083672 TimTec1_002494 Cc1ccc2nc(=S)nc(c3ccccc3)n2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B09 compound treatment -0.079 0.0456 0.03 -0.2637 -0.213 -0.2 -0.28372093 -0.27051936936903 -0.271517598610702 -0.2507 -0.7427 3210684 TimTec1_002495 N=C1S/C(=C\2/C(=O)NN(C2=O)c3ccccc3)/SC=C1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B10 compound treatment 1.2737 1.4 0.94 2.2556 2.31 1.34 1.268115942 1.28131750263097 1.14004857519313 1.9776 0.99 1574189 TimTec1_002496 COc1ccc(cc1)C(C#N)N2N=C(C)CC2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B11 compound treatment 3.4033 3.53 1.27 2.963 3.01 1.45 2.486215539 2.49941709963097 1.47685579673411 2.4254 0.9978 3083674 TimTec1_002497 O=C1NN=C(CC(N1)c2ccco2)c3cc4ccccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B12 compound treatment 2.2948 2.42 1.15 2.2017 2.25 1.33 1.031746032 1.04494759263097 1.03307134558814 2.0271 0.9945 1539134 TimTec1_002498 Sc1nc2cc(ccc2s1)C(=O)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B13 compound treatment 0.9265 1.05 0.8 1.2235 1.27 1.07 0.743961353 0.75716291363097 0.759956880520877 1.5171 0.9883 3083676 TimTec1_002499 OCc1cn(nn1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B14 compound treatment -0.9234 -0.799 -0.61 -1.863 -1.81 -1.68 -1.48125 -1.46804843936903 -1.4734656074032 -2.1717 -0.938 1459359 TimTec1_002500 Clc1ccc(CCN2CC(CC2=O)C(=O)OCC(=O)c3ccc(Cl)cc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B15 compound treatment 1.1408 1.27 0.9 1.0 1.05 0.97 -0.417582418 -0.40438085736903 -0.405873041819776 0.8495 0.6116 1402941 TimTec1_002501 CN(C)Cc1nnnn1CCn2nnnc2CN(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B16 compound treatment 3.2852 3.41 1.26 2.4566 2.51 1.38 6.205882353 6.21908391363097 1.84433287493667 2.5873 0.986 3210801 TimTec1_002502 Cc1ccc(C(=O)COC(=O)c2ccc(cc2)n3cnnn3)c(C)c1.Cc1ccc(C)c(c1)C(=O)COC(=O)c2ccc(cc2)n3cnnn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B17 compound treatment -1.1575 -1.03 -0.79 -0.7597 -0.709 -0.66 -0.281690141 -0.26848858036903 -0.269479315903437 -0.9899 -0.9331 3083678 TimTec1_002503 COC(=O)c1c(C)c(C)[nH]c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B18 compound treatment 1.8265 1.95 1.07 0.6659 0.716 0.66 1.912162162 1.92536372263097 1.34985755990182 1.78 0.9644 1544714 TimTec1_002504 CCOc1ccc(c2ccccc12)S(=O)(=O)NCC3CCCO3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B19 compound treatment 1.7245 1.85 1.05 2.9087 2.96 1.45 1.813333333 1.82653489363097 1.3233423244029 2.2058 0.9916 1721791 TimTec1_002505 CC(C)C(C)(NC(=O)c1cccnc1Oc2ccc(Cl)cc2)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B20 compound treatment -1.0296 -0.905 -0.69 -0.5382 -0.488 -0.45 -0.021276596 -0.0080750353690304 -0.00810483263068933 -0.6642 -0.8048 1358324 TimTec1_002506 CCOC(=O)CN(C)c1nc(cs1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B21 compound treatment 0.4986 0.623 0.48 0.5275 0.578 0.54 0.928888889 0.94209044963097 0.945566807857424 1.1294 0.9523 1160634 TimTec1_002507 O=C(NCc1nc(cs1)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B22 compound treatment -0.6894 -0.565 -0.43 0.6357 0.686 0.64 0.365384615 0.37858617563097 0.379983176488575 0.3373 0.3938 1033354 TimTec1_002508 O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B23 mock treatment 0.0894 0.214 0.16 0.0022 0.0526 0.05 -0.688271605 -0.67507004436903 -0.677561084696521 -0.2688 -0.3847 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 B24 mock treatment 1.3495 1.47 0.96 0.6224 0.673 0.62 0.156069364 0.16927092463097 0.169895542332562 1.0144 0.8742 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C01 compound treatment -0.1462 -0.0216 -0.02 -0.894 -0.844 -0.78 -0.136054422 -0.12285286136903 -0.123306194226221 -0.5318 -0.6722 1317591 TimTec1_002509 Brc1ccccc1OCc2ccc(o2)C(=O)Nc3ccc(I)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C02 compound treatment -1.4397 -1.32 -1.0 -0.699 -0.649 -0.6 -3.63028169 -3.61708012936903 -3.63042732577507 -3.0222 -0.7924 3210802 TimTec1_002510 Oc1ccc(Br)cc1/C=N/CCC2=CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C03 compound treatment 1.5878 1.71 1.02 2.6074 2.66 1.4 2.3125 2.32570156063097 1.44258972473949 2.2324 0.9893 3083683 TimTec1_002511 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)NC(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C04 compound treatment 1.2522 1.38 0.94 -0.2367 -0.186 -0.17 -0.120805369 -0.10760380836903 -0.108000871500886 0.3794 0.3954 3210803 TimTec1_002512 O=C(Nc1nccs1)/C=C/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C05 compound treatment 4.9247 5.05 1.37 3.5379 3.59 1.52 2.774193548 2.78739510863097 1.52743261637587 2.5527 0.9988 1542712 TimTec1_002513 CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C06 compound treatment 0.6793 0.804 0.61 -0.3073 -0.257 -0.24 0.339869281 0.35307084163097 0.354373689701774 0.4214 0.5639 3083686 TimTec1_002514 COc1cc(/C=N/O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C07 compound treatment 0.62 0.745 0.57 -0.9648 -0.914 -0.85 -0.846625767 -0.83342420636903 -0.836499581028727 -0.6438 -0.4881 1452827 TimTec1_002515 O=C(CSc1nc2scc(c3cccs3)c2c(=O)n1c4ccccc4)NCc5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C08 compound treatment 0.6801 0.805 0.61 0.1946 0.245 0.23 1.074829932 1.08803149263097 1.05423522643585 1.0942 0.8817 1593834 TimTec1_002516 OCc1ccccc1CN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C09 compound treatment 1.6746 1.8 1.04 1.9394 1.99 1.28 0.687763713 0.70096527363097 0.70355186857671 1.7431 0.9739 1361213 TimTec1_002517 COC(=O)c1cc(c(C)o1)c2cncnc2c3ccc(OC)c(C)c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C10 compound treatment -0.072 0.0526 0.04 -1.2704 -1.22 -1.13 -0.847560976 -0.83435941536903 -0.837438240994079 -1.1126 -0.7908 3210804 TimTec1_002518 COc1ccc2ccccc2c1/C=N/c3cccc(CO)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C11 compound treatment -2.5782 -2.45 -1.87 -1.3282 -1.28 -1.18 -1.070422535 -1.05722097436903 -1.06112216966601 -2.3768 -0.9678 1240365 TimTec1_002519 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C12 compound treatment -2.2396 -2.11 -1.61 -1.5714 -1.52 -1.41 -2.470149254 -2.45694769336903 -2.46601394632718 -3.1687 -0.9701 3083730 TimTec1_002520 Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C13 compound treatment -0.0743 0.0504 0.04 -0.6474 -0.597 -0.55 0.055944056 0.0691456166309696 0.0694007672200584 -0.257 -0.46 3083732 TimTec1_002521 N/C(=C\C(=O)c1ccc(Br)cc1)/C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C14 compound treatment -0.3646 -0.24 -0.18 0.1856 0.236 0.22 -0.436 -0.42279843936903 -0.424358585566679 -0.2246 -0.4393 3210805 TimTec1_002522 COc1cc(/C=N/c2cc(C)ccc2C)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C15 compound treatment 0.1239 0.248 0.19 -0.622 -0.572 -0.53 0.039370079 0.0525716396309696 0.0527656314626253 -0.1657 -0.2933 3210806 TimTec1_002523 CN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C16 compound treatment 0.9721 1.1 0.84 0.6087 0.659 0.61 0.528985507 0.54218706763097 0.54418776350213 1.1497 0.9826 1638681 TimTec1_002524 Ic1ccc(NC(=O)c2ccccc2C(=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C17 compound treatment 0.1806 0.305 0.23 0.4025 0.453 0.42 -1.261363636 -1.24816207536903 -1.25276785234125 -0.3467 -0.2585 3083735 TimTec1_002525 Cc1ccsc1/C=N/c2c(C)cc(C)cc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C18 compound treatment 0.5714 0.696 0.53 1.2865 1.34 1.09 0.845814978 0.85901653863097 0.862186350204688 1.4331 0.9638 3210807 TimTec1_002526 CC(=O)N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C19 compound treatment -0.3228 -0.198 -0.15 -0.6667 -0.616 -0.57 -0.41954023 -0.40633866936903 -0.407838078238466 -0.6523 -0.909 3210808 TimTec1_002527 CCn1c2ccccc2c3cc(/C=N/c4ccc(OC)cc4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C20 compound treatment 1.8299 1.95 1.07 1.3164 1.37 1.1 2.097902098 2.11110365863097 1.39555247763111 2.0587 0.9925 3083737 TimTec1_002528 COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C21 compound treatment -2.0545 -1.93 -1.47 -0.95 -0.9 -0.83 -0.425925926 -0.41272436536903 -0.414247337758115 -1.5704 -0.9015 3210809 TimTec1_002529 COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C22 compound treatment 1.2591 1.38 0.94 1.3233 1.37 1.1 0.412903226 0.42610478663097 0.427677133406076 1.4256 0.9441 3083739 TimTec1_002530 CC1=C(CNC(=S)N1)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C23 mock treatment 0.2797 0.404 0.31 0.1567 0.207 0.19 0.205673759 0.21887531963097 0.219682979891473 0.4157 0.9791 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 C24 mock treatment 0.4912 0.616 0.47 0.2131 0.263 0.24 0.066115702 0.0793172626309696 0.0796099470739071 0.4581 0.8556 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D01 compound treatment 1.4 1.52 0.98 0.9037 0.954 0.88 0.166666667 0.17986822763097 0.180531949880832 1.1784 0.8863 3210810 TimTec1_002531 CCCc1nncn1NC(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D02 compound treatment 0.822 0.947 0.72 -1.3714 -1.32 -1.22 0.281690141 0.29489170163097 0.295979865929079 -0.1183 -0.0815 1545647 TimTec1_002532 CCC1=NCC(=O)Nc2ccc(Cl)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D03 compound treatment -0.2333 -0.109 -0.08 -0.0793 -0.029 -0.03 -0.162921348 -0.14971978736903 -0.150272260451299 -0.1501 -0.8642 3210811 TimTec1_002533 O=C/1Nc2ccccc2\C1=N\N3C(=O)CC(=O)CC3=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D04 compound treatment 0.4979 0.623 0.48 0.3636 0.414 0.38 0.394117647 0.40731920763097 0.408822234732874 0.7316 0.9958 1629795 TimTec1_002534 O=C(COc1ccccc1C#N)Nc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D05 compound treatment -0.8316 -0.707 -0.54 -0.609 -0.559 -0.52 -1.4625 -1.44929843936903 -1.45464641901818 -1.45 -0.8866 1595606 TimTec1_002535 Cc1cc(C)n(CNc2c(C)n(C)n(c3ccccc3)c2=O)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D06 compound treatment -0.9541 -0.829 -0.63 -0.1239 -0.0736 -0.07 -0.5 -0.48679843936903 -0.488594748587523 -0.6868 -0.8559 1277145 TimTec1_002536 CC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D07 compound treatment -0.4952 -0.371 -0.28 -1.6667 -1.62 -1.5 -2.582089552 -2.56888799136903 -2.57836730931046 -2.516 -0.8402 3210812 TimTec1_002537 CC(=O)OC1=NN(N(=C1)O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D08 compound treatment 1.9314 2.06 1.09 1.3455 1.4 1.11 1.947368421 1.96056998163097 1.35891578172484 2.054 0.9947 3210813 TimTec1_002538 CCCc1ccc(OCCNC(=O)c2ccc3ccccc3n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D09 compound treatment -0.7538 -0.629 -0.48 -1.9481 -1.9 -1.76 -2.847826087 -2.83462452636903 -2.84508442466755 -2.9344 -0.8686 1241793 TimTec1_002539 CCOC(=O)Cn1c2CCC(Cc2sc1=N)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D10 compound treatment 2.7113 2.84 1.2 2.1878 2.24 1.33 1.53539823 1.54859979063097 1.23884865768114 2.1753 0.9991 1587827 TimTec1_002540 OC(=O)CC1(CC(=O)NCc2ccc3OCOc3c2)CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D11 compound treatment 0.7015 0.826 0.63 1.4 1.45 1.13 0.318791946 0.33199350663097 0.333218578340759 1.2076 0.9049 3083745 TimTec1_002541 Clc1ccc(CNC(=C(C#N)C#N)Nc2ccccc2)cn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D12 compound treatment 1.0 1.12 0.86 1.0343 1.08 0.99 0.544642857 0.55784441763097 0.559902889862667 1.3892 0.9759 1378435 TimTec1_002542 CCCC(O)(CCC)C(=O)NN1CCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D13 compound treatment -0.8464 -0.722 -0.55 -0.1275 -0.0771 -0.07 0.218934911 0.23213647163097 0.232993066168289 -0.2247 -0.3731 1537190 TimTec1_002543 CCCC(=O)n1c(=O)oc2cc(Br)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D14 compound treatment 0.5647 0.689 0.53 0.3764 0.427 0.4 0.566929134 0.58013069463097 0.582271404276725 0.868 0.988 3083789 TimTec1_002544 COc1ccc(C#N)c(c1)S(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D15 compound treatment -0.3754 -0.251 -0.19 0.4236 0.474 0.44 0.014084507 0.0272860676309696 0.027386754508449 0.1587 0.3309 3241 TimTec1_002545 CN1CCCN=C1/C=C/c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D16 compound treatment 3.4086 3.53 1.27 1.3651 1.42 1.12 1.914691943 1.92789350363097 1.35051500923404 2.1575 0.997 3083792 TimTec1_002546 CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D17 compound treatment -4.0667 -3.94 -3.01 -3.3849 -3.33 -3.09 -2.711442786 -2.69824122536903 -2.70819786284948 -5.0831 -0.9985 1551509 TimTec1_002547 C(N1CCOCC1)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D18 compound treatment -1.7908 -1.67 -1.27 -0.981 -0.931 -0.86 -2.221428571 -2.20822701036903 -2.21637547226712 -2.5113 -0.9313 3210815 TimTec1_002548 CCC1(C)OC(=O)N2CCc3ccccc3C21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D19 compound treatment 1.4608 1.59 0.99 0.7602 0.811 0.75 0.938271605 0.95147316563097 0.954984146522334 1.5575 0.9931 1026666 TimTec1_002549 Clc1ccccc1NC(=O)Nc2ccccc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D20 compound treatment -2.6957 -2.57 -1.96 -3.8137 -3.76 -3.48 -3.536885246 -3.52368368536903 -3.53668624448833 -5.1866 -0.9715 3083794 TimTec1_002550 Oc1cc(n[nH]1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D21 compound treatment -0.4681 -0.343 -0.26 -0.25 -0.2 -0.18 -0.957894737 -0.944693176369031 -0.948179138779998 -0.8055 -0.8047 1273445 TimTec1_002551 CC(=O)Nc1cc2OCCOc2cc1C(=O)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D22 compound treatment -1.0899 -0.965 -0.74 -0.1478 -0.0975 -0.09 -0.417682927 -0.40448136636903 -0.40597392170273 -0.7118 -0.8415 1411171 TimTec1_002552 OCCN1CCN(CC1)S(=O)(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D23 mock treatment 0.4229 0.548 0.42 0.1345 0.185 0.17 0.28 0.29320156063097 0.294283488229013 0.5099 0.9462 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 D24 mock treatment -0.2 -0.0754 -0.06 0.3058 0.356 0.33 0.345864662 0.35906622263097 0.36039119394065 0.3653 0.7426 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E01 compound treatment -0.8214 -0.697 -0.53 -0.5871 -0.537 -0.5 -0.433962264 -0.42076070336903 -0.422313330224656 -0.8378 -0.9956 1153857 TimTec1_002553 COc1ccc(NC(=S)N2CCN(C)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E02 compound treatment 0.0907 0.215 0.16 -1.0297 -0.979 -0.91 0.405511811 0.41871337163097 0.420258443735846 -0.1861 -0.1837 1699449 TimTec1_002554 S=C(Nc1sc2CCCc2c1C#N)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E03 compound treatment 0.197 0.322 0.25 -0.6744 -0.624 -0.58 -0.085106383 -0.0719048223690304 -0.0721701545575291 -0.2336 -0.3696 1502764 TimTec1_002555 Cc1cc(C)n(n1)C(Nc2cc(C)ccn2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E04 compound treatment 1.7445 1.87 1.05 -0.5376 -0.487 -0.45 2.113744076 2.12694563663097 1.39922285599615 1.1559 0.639 1627110 TimTec1_002556 OCc1ccccc1CNc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E05 compound treatment 1.422 1.55 0.98 1.3968 1.45 1.13 1.445692884 1.45889444463097 1.20788363673531 1.9153 0.9965 1382760 TimTec1_002557 CCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E06 compound treatment 2.5138 2.64 1.18 -0.3796 -0.329 -0.3 2.593908629 2.60711018963097 1.49661163204314 1.3673 0.7092 1126108 TimTec1_002558 COc1ccc(CCNc2ccc(C)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E07 compound treatment -2.8398 -2.72 -2.07 -2.6958 -2.65 -2.45 -2.682758621 -2.66955706036903 -2.67940785192672 -4.1575 -0.9946 3083800 TimTec1_002559 COc1ccc(cc1)C2=C3NN=C(N)N3NN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E08 compound treatment -0.1208 0.00387 0.0 -0.2815 -0.231 -0.21 -1.127659574 -1.11445801336903 -1.11857041604155 -0.7677 -0.6741 1594522 TimTec1_002560 CNCc1cc2ccccc2s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E09 compound treatment 0.4673 0.592 0.45 0.5449 0.595 0.55 0.299401198 0.31260275863097 0.313756277565383 0.7602 0.9763 3210930 TimTec1_002561 COc1ccc(c(O)c1)c2ncnc(c2c3cscn3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E10 compound treatment -0.3689 -0.244 -0.19 0.1206 0.171 0.16 0.419161677 0.43236323763097 0.433958678385669 0.2343 0.4704 3083802 TimTec1_002562 CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E11 compound treatment 0.1883 0.313 0.24 0.8231 0.873 0.81 1.197183099 1.21038465963097 1.11016487626338 1.2458 0.8936 1258628 TimTec1_002563 NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E12 compound treatment -1.2769 -1.15 -0.88 -1.2019 -1.15 -1.07 -0.790697674 -0.77749611336903 -0.780365110725712 -1.5739 -0.9916 3083804 TimTec1_002564 CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E13 compound treatment -2.5632 -2.44 -1.86 -1.0518 -1.0 -0.93 -1.397435897 -1.38423433636903 -1.38934222640704 -2.4119 -0.9645 3210931 TimTec1_002565 Cc1ccc(O)c(c1)c2cc(no2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E14 compound treatment 0.3608 0.485 0.37 0.9437 0.994 0.92 1.666666667 1.67986822763097 1.28074017012264 1.4847 0.9164 1565284 TimTec1_002566 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E15 compound treatment 3.6568 3.78 1.29 4.8314 4.88 1.63 2.094736842 2.10793840263097 1.3948150931461 2.4932 0.9951 1532411 TimTec1_002567 O=C(Nc1ccccc1)Nc2ccc(cc2)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E16 compound treatment 1.2173 1.34 0.93 0.6818 0.732 0.68 0.798165138 0.81136669863097 0.814360680045983 1.3972 0.9921 1209164 TimTec1_002568 N#Cc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E17 compound treatment 0.8534 0.978 0.75 1.0068 1.06 0.98 0.898203593 0.91140515363097 0.914768281666816 1.5224 0.994 1709264 TimTec1_002569 OC(c1cccs1)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E18 compound treatment 1.4273 1.55 0.98 0.2023 0.253 0.23 1.220588235 1.23378979563097 1.12021842109604 1.3499 0.8944 3210932 TimTec1_002570 CCn1c2ccccc2c3cc(/C=N/c4ccc(C)cc4O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E19 compound treatment -2.278 -2.15 -1.64 -3.5121 -3.46 -3.21 -3.203319502 -3.19011794136903 -3.20188962714844 -4.6481 -0.9644 3083808 TimTec1_002571 FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E20 compound treatment -0.6293 -0.505 -0.39 0.1464 0.197 0.18 -0.207253886 -0.19405232536903 -0.194768387609045 -0.2296 -0.4901 1012470 TimTec1_002572 COc1ccc(CNC2CCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E21 compound treatment 0.2196 0.344 0.26 0.019 0.0693 0.06 -0.288235294 -0.27503373336903 -0.276048620826943 0.0294 0.076 3210933 TimTec1_002573 COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E22 compound treatment -0.4656 -0.341 -0.26 -0.7068 -0.656 -0.61 -1.010050251 -0.99684869036903 -1.00052710908843 -1.0788 -0.8996 1473837 TimTec1_002574 O=C(NCc1ccco1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E23 mock treatment 1.22 1.34 0.93 1.0443 1.09 0.99 0.80141844 0.81462000063097 0.817625986883921 1.5811 0.9969 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 E24 mock treatment 0.3973 0.522 0.4 -0.1986 -0.148 -0.14 0.300546448 0.31374800863097 0.314905753591939 0.3325 0.6322 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F01 compound treatment -1.4125 -1.29 -0.98 -1.9614 -1.91 -1.77 -0.928082192 -0.91488063136903 -0.918256584081776 -2.1192 -0.9534 1161969 TimTec1_002575 CN(C)c1ccc(cc1)C2ON2[C@H]3CC[C@H](O)CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F02 compound treatment -0.7814 -0.657 -0.5 -1.4194 -1.37 -1.27 -0.761904762 -0.74870320136903 -0.751465951521387 -1.4551 -0.9348 1195693 TimTec1_002576 COc1ccc(cc1OC)C2OC(=O)C(=C(O)C2(C)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F03 compound treatment -2.7112 -2.59 -1.97 0.6466 0.697 0.65 1.006024096 1.01922565663097 1.02003749620999 -0.1781 -0.077 3210934 TimTec1_002577 CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)\C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F04 compound treatment -2.4298 -2.31 -1.76 -2.4 -2.35 -2.18 -1.892307692 -1.87910613136903 -1.88604012168888 -3.3607 -0.996 1326441 TimTec1_002578 Nc1nonc1OCc2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F05 compound treatment -1.35 -1.23 -0.94 -0.8608 -0.81 -0.75 -0.8515625 -0.83836093936903 -0.841454530806514 -1.4589 -0.996 3210935 TimTec1_002579 Clc1ccc(/C=N/N2C(=O)CNC2=O)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F06 compound treatment 3.3648 3.49 1.27 2.0642 2.11 1.3 1.553571429 1.56677298963097 1.24488078826339 2.2022 0.9998 3083845 TimTec1_002580 CCOC(=O)c1cc(C)[nH]c(=S)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F07 compound treatment 1.0078 1.13 0.86 1.3676 1.42 1.12 1.060301508 1.07350306863097 1.0471895473775 1.7466 0.9943 3210936 TimTec1_002581 CCOC(=O)C1C(C)NC(=O)N=C1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F08 compound treatment -0.011 0.114 0.09 0.0532 0.104 0.1 0.46 0.47320156063097 0.474947696725136 0.3796 0.7712 1507322 TimTec1_002582 COc1ccc(cc1OC)C(=O)CSc2nc(N)cc(=O)[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F09 compound treatment 0.6546 0.779 0.59 1.3108 1.36 1.1 0.220994475 0.23419603563097 0.235060230056661 1.1127 0.876 1564107 TimTec1_002583 Oc1ccccc1SCC(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F10 compound treatment 0.9306 1.06 0.81 3.5338 3.58 1.52 1.742138365 1.75533992563097 1.30317644241417 2.0963 0.9706 1190430 TimTec1_002584 OC(=O)c1ccccc1c2nnn[nH]2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F11 compound treatment 0.6028 0.727 0.56 0.9464 0.997 0.92 0.778969957 0.79217151763097 0.795094667922067 1.3124 0.9803 3210937 TimTec1_002585 Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/3\SCC(=O)N3CC=C)cc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F12 compound treatment 1.0241 1.15 0.87 -2.0726 -2.02 -1.87 -0.057432432 -0.0442308713690304 -0.0443940853721096 -0.6065 -0.2938 3210938 TimTec1_002586 COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3cccs3)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F13 compound treatment -2.9308 -2.81 -2.14 0.232 0.282 0.26 0.260869565 0.27407112563097 0.275082461020893 -0.9266 -0.4261 1386655 TimTec1_002587 COc1ccc(OC)c(c1)C(=O)COc2ccccc2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F14 compound treatment -2.0299 -1.91 -1.45 -0.3858 -0.335 -0.31 0.25 0.26320156063097 0.264172786812992 -0.8662 -0.5737 1502288 TimTec1_002588 Nc1nc(=O)n(CCC#N)cc1F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F15 compound treatment 1.4286 1.55 0.98 0.2894 0.34 0.31 0.35 0.36320156063097 0.364541791533061 0.9603 0.8764 1508658 TimTec1_002589 CSC1=C(C#N)C2(CCCCC2)C3=C(CCC3)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F16 compound treatment 3.2977 3.42 1.26 3.8325 3.88 1.55 1.056179775 1.06938133563097 1.04517400412515 2.2274 0.9872 1232692 TimTec1_002590 Cc1cccc(C)c1NC(=O)C(NC(=O)c2ccc(cc2)n3cnnn3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F17 compound treatment -0.3186 -0.194 -0.15 -0.0491 0.00124 0.0 0.153846154 0.16704771463097 0.167664128582725 0.012 0.0536 3083851 TimTec1_002591 COc1ccc(Cl)cc1C(=O)NN2C(=CC(C)(C)NC2=S)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F18 compound treatment 1.9916 2.12 1.1 2.0547 2.11 1.3 1.142857143 1.15605870363097 1.08605520525886 2.013 0.9964 3210939 TimTec1_002592 FC(F)(F)C1(N=C(OC(=N1)N2CCOCC2)N3CCOCC3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F19 compound treatment -0.5559 -0.431 -0.33 0.0306 0.0809 0.07 -0.356568365 -0.34336680436903 -0.344633844084301 -0.3457 -0.7167 3083853 TimTec1_002593 NC1=NC(=O)C(CC(=O)O)CS1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F20 compound treatment 1.6707 1.8 1.04 0.7371 0.787 0.73 0.624242424 0.63744398463097 0.639796183022051 1.3903 0.978 1554458 TimTec1_002594 CCOC(=O)C1(CCN(CCC(=O)Nc2ccc(cc2)C(=O)OC)CC1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F21 compound treatment 1.431 1.56 0.98 0.931 0.981 0.91 0.776595745 0.78979730563097 0.792711694967723 1.5509 0.9961 1231612 TimTec1_002595 COc1ccc(cc1)C2C(C)C3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F22 compound treatment 0.64 0.765 0.58 0.9219 0.972 0.9 0.75 0.76320156063097 0.766017810413335 1.2989 0.9853 1368021 TimTec1_002596 CC(=O)N(CCOc1ccccc1)CCOc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F23 mock treatment 0.4155 0.54 0.41 0.2414 0.292 0.27 0.418803419 0.43200497963097 0.433599098396739 0.6442 0.9815 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 F24 mock treatment 0.3107 0.435 0.33 0.2302 0.281 0.26 0.224576271 0.23777783163097 0.238655243052965 0.4796 0.9897 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G01 compound treatment 0.4327 0.557 0.43 -1.0064 -0.956 -0.89 -0.042253521 -0.0290519603690304 -0.0291591634740646 -0.2824 -0.2874 1248844 TimTec1_002597 Cc1ccc(o1)C(=O)NCC2CCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G02 compound treatment 0.5448 0.669 0.51 0.4698 0.52 0.48 0.589622642 0.60282420263097 0.605048652392394 0.9224 0.9951 3210940 TimTec1_002598 S=C(Nc1ccccc1)Nc2cccc(C#N)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G03 compound treatment 0.1005 0.225 0.17 0.4268 0.477 0.44 -0.152 -0.13879843936903 -0.139310612161684 0.2738 0.5542 1385961 TimTec1_002599 Cc1ccc(cc1C)C(=O)COC(=O)c2ccc(cc2)c3nnc(o3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G04 compound treatment 0.2667 0.391 0.3 -1.2733 -1.22 -1.13 0.328571429 0.34177298963097 0.343034148094628 -0.2833 -0.2322 1301988 TimTec1_002600 Brc1c(OCC(=O)NCc2ccccc2)ccc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G05 compound treatment 0.5444 0.669 0.51 0.4363 0.487 0.45 0.367088608 0.38029016863097 0.381693457303175 0.7753 0.9932 3210941 TimTec1_002601 O=C1CNC(=O)N1/N=C/2\C(=O)Nc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G06 compound treatment -2.717 -2.59 -1.98 -0.3681 -0.318 -0.29 -2.14479638 -2.13159481936903 -2.13946050486524 -2.5472 -0.8698 3083899 TimTec1_002602 COc1ccc(CCNCc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G07 compound treatment 1.9091 2.03 1.09 1.3553 1.41 1.11 0.85106383 0.86426539063097 0.867454570716317 1.7699 0.9943 3083901 TimTec1_002603 Cc1c(C#N)c(=O)n(nc1C(=O)O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G08 compound treatment -0.5822 -0.458 -0.35 0.0437 0.094 0.09 0.0125 0.0257015606309696 0.0257964006028292 -0.1364 -0.3781 3210942 TimTec1_002604 Cn1ccnc1C(O)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G09 compound treatment -0.1009 0.0237 0.02 -0.227 -0.177 -0.16 0.108374384 0.12157594463097 0.122024565605126 -0.0135 -0.066 3210943 TimTec1_002605 CCCN1C(=O)/C(=C\2/C(=O)N(CC=C)c3ccccc23)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G10 compound treatment 0.8857 1.01 0.77 1.0284 1.08 0.99 0.470967742 0.48416930263097 0.485955910210801 1.2946 0.9645 3083904 TimTec1_002606 NC(=O)c1cccc(/N=C/c2ccc3ccccc3c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G11 compound treatment -1.3778 -1.25 -0.96 -1.396 -1.35 -1.25 -1.328282828 -1.31508126736903 -1.31993397931836 -2.0336 -0.9912 3210944 TimTec1_002607 CCOc1ccccc1/C=N/c2ccc(cc2)S(=O)(=O)N3CCc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G12 compound treatment -2.2733 -2.15 -1.64 -3.4146 -3.36 -3.12 -2.27480916 -2.26160759936903 -2.26995303816013 -4.0558 -0.9683 3083906 TimTec1_002608 Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G13 compound treatment 0.0239 0.149 0.11 0.2184 0.269 0.25 -0.188811189 -0.17560962836903 -0.176257636186607 0.1073 0.3299 3210945 TimTec1_002609 Oc1ccccc1c2cc(n(n2)c3ccccc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G14 compound treatment -0.1362 -0.0115 -0.01 -1.0293 -0.979 -0.91 -0.056410256 -0.0432086953690304 -0.0433681374944222 -0.5535 -0.6098 3083907 TimTec1_002610 Oc1c(Cl)cc(Cl)cc1/C=N/c2sc3CCCc3c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G15 compound treatment 1.7064 1.83 1.05 1.9212 1.97 1.27 1.203252033 1.21645359363097 1.11279053225793 1.9807 0.9966 1229191 TimTec1_002611 Nc1ccc(cc1)C(=O)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G16 compound treatment 0.653 0.778 0.59 -0.1813 -0.131 -0.12 0.2 0.21320156063097 0.213988284452958 0.3961 0.6167 1298485 TimTec1_002612 C=CCC(CC=C)(NC(=O)c1ccccc1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G17 compound treatment -1.5474 -1.42 -1.09 -2.819 -2.77 -2.56 -3.167664671 -3.15446311036903 -3.16610322813912 -3.9349 -0.9333 3210946 TimTec1_002613 CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G18 compound treatment -0.4895 -0.365 -0.28 -0.161 -0.111 -0.1 -0.389534884 -0.37633332336903 -0.377722011095453 -0.438 -0.9119 3210947 TimTec1_002614 Cc1[nH]c2ccccc2c1/C=N/c3ccc(Cl)cc3C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G19 compound treatment 1.4525 1.58 0.99 0.8958 0.946 0.88 1.140350877 1.15355243763097 1.0849158704194 1.7039 0.9963 3083909 TimTec1_002615 COC(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G20 compound treatment -0.1655 -0.0408 -0.03 -0.2062 -0.156 -0.14 -1.4 -1.38679843936903 -1.39191579106814 -0.9049 -0.6465 1173404 TimTec1_002616 COc1ccc2ccccc2c1C(O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G21 compound treatment -1.4327 -1.31 -1.0 -1.1515 -1.1 -1.02 -1.817307692 -1.80410613136903 -1.81076336814883 -2.2105 -0.9588 3083910 TimTec1_002617 CCN(CC)c1ccc(/N=C/c2cccs2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G22 compound treatment -1.5985 -1.47 -1.12 -1.8763 -1.83 -1.69 -1.294117647 -1.28091608636903 -1.28564272718785 -2.3678 -0.9852 3210948 TimTec1_002618 CN1C(=O)/C(=C\c2c(O)c3ccccc3n(C)c2=O)/C(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G23 mock treatment 0.0979 0.223 0.17 -0.0273 0.023 0.02 -0.504901961 -0.49170040036903 -0.493514798054988 -0.1746 -0.3342 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 G24 mock treatment 0.6159 0.74 0.57 0.1587 0.209 0.19 0.215384615 0.22858617563097 0.229429669408472 0.5705 0.8916 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H01 compound treatment -0.3333 -0.209 -0.16 0.0462 0.0966 0.09 0.204225352 0.21742691263097 0.218229228201277 0.0857 0.3011 1619414 TimTec1_002619 Cc1cc(no1)c2c(O)c3ccccc3n(C)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H02 compound treatment -1.1393 -1.01 -0.77 -0.1958 -0.145 -0.13 -0.208 -0.19479843936903 -0.195517254804922 -0.6377 -0.7874 1650607 TimTec1_002620 CC1C(OC(=O)C2(CCCCC2)C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H03 compound treatment 1.4695 1.59 0.99 1.129 1.18 1.03 1.048387097 1.06158865763097 1.04134296231442 1.7691 0.9998 1490854 TimTec1_002621 O=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H04 compound treatment 0.4328 0.557 0.43 0.25 0.3 0.28 0.043668122 0.0568696826309696 0.0570795344441659 0.4391 0.8586 1609235 TimTec1_002622 Fc1ccc(CSc2nc3cccnc3[nH]2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H05 compound treatment -1.6923 -1.57 -1.2 -2.1292 -2.08 -1.93 -2.428571429 -2.41536986836903 -2.42428269719043 -3.2017 -0.9648 3211069 TimTec1_002623 C/C(=N\N1C(=O)CC(=O)NC1=S)/c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H06 compound treatment 0.0591 0.184 0.14 -1.0973 -1.05 -0.97 0.592592593 0.60579415363097 0.608029562651768 -0.1277 -0.1108 3083914 TimTec1_002624 CC1SC(NC1=O)c2ccc(F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H07 compound treatment -1.2038 -1.08 -0.82 -2.0161 -1.97 -1.82 -2.546511628 -2.53331006736903 -2.5426581010916 -2.9944 -0.926 1308303 TimTec1_002625 CCOC(=O)c1cccc(c1)C(=O)NC2=CC(=O)CC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H08 compound treatment -1.1226 -0.998 -0.76 0.4063 0.457 0.42 -2.74893617 -2.73573460936903 -2.74582959920615 -1.7809 -0.6182 3083916 TimTec1_002626 COc1ccc(cc1)C(=O)c2nocc2C(=O)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H09 compound treatment -1.8347 -1.71 -1.3 0.635 0.685 0.63 0.540145985 0.55334754563097 0.555389424192732 -0.0664 -0.0427 1428534 TimTec1_002627 O=c1oc2ccccc2cc1C3=NC(=S)NC(C3)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H10 compound treatment -1.696 -1.57 -1.2 0.0335 0.0838 0.08 0.253112033 0.26631359363097 0.267296303361652 -0.4932 -0.4006 1170391 TimTec1_002628 NC(=O)CN1C(=O)c2cccc3cccc1c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H11 compound treatment -6.2416 -6.12 -4.67 -4.0872 -4.04 -3.74 -4.441489362 -4.42828780136903 -4.44462839237431 -7.4193 -0.9957 3211070 TimTec1_002629 S=c1nc(/N=C/c2ccco2)cc(/N=C/c3ccco3)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H12 compound treatment 1.1972 1.32 0.92 1.3636 1.41 1.12 0.403225806 0.41642736663097 0.417964003269495 1.4177 0.9411 1704493 TimTec1_002630 Cc1cc2OC(=C(C#N)C3(C(=O)N(CC(=O)O)c4ccccc43)c2c(=O)o1)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H13 compound treatment -0.104 0.0206 0.02 -0.2188 -0.168 -0.16 0.006578947 0.0197805076309696 0.0198534986377814 -0.0695 -0.4398 1554929 TimTec1_002631 O=C(Oc1cccnc1)c2cc3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H14 compound treatment 0.2727 0.397 0.3 0.3475 0.398 0.37 0.282258065 0.29545962563097 0.296549885595445 0.559 0.995 1212825 TimTec1_002632 Cc1[nH]c2ccccc2c1CCN3C(=O)CCC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H15 compound treatment 2.4954 2.62 1.17 2.0377 2.09 1.3 4.323170732 4.33637229263097 1.71445170817631 2.4168 0.9865 1243289 TimTec1_002633 COC(=O)C1=C(C)N(C(=O)C1)c2ccc(cc2)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H16 compound treatment 0.2429 0.368 0.28 0.4912 0.542 0.5 0.064935065 0.0781366256309696 0.0784249534676502 0.4967 0.8566 1495691 TimTec1_002634 CC(O)(C#CCN1CCCCC1)C2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H17 compound treatment 1.2588 1.38 0.94 0.9141 0.964 0.89 0.535294118 0.54849567863097 0.55051965357449 1.3759 0.977 1405861 TimTec1_002635 CCN(CC)C(=O)CSc1nc2CCCCc2cc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H18 compound treatment -3.6027 -3.48 -2.65 -2.5307 -2.48 -2.3 -3.911392405 -3.89819084436903 -3.91257535258204 -5.1173 -0.9736 3083985 TimTec1_002636 CCc1c(C)nc(N)nc1S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H19 compound treatment 0.0962 0.221 0.17 0.0045 0.0548 0.05 -0.245810056 -0.23260849536903 -0.233466831696223 -0.0082 -0.028 1285150 TimTec1_002637 CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C21c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H20 compound treatment 1.1568 1.28 0.91 1.7438 1.79 1.23 0.916256158 0.92945771863097 0.93288746148376 1.7728 0.9901 1677097 TimTec1_002638 Cc1nc(C(=O)N)c(N)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H21 compound treatment 0.1589 0.284 0.22 -0.4205 -0.37 -0.34 -0.490909091 -0.47770753036903 -0.479470293704215 -0.3498 -0.5571 1163471 TimTec1_002639 COC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H22 compound treatment -0.8696 -0.745 -0.57 -0.3636 -0.313 -0.29 -0.621794872 -0.608593311369031 -0.610839049414004 -0.8484 -0.9603 3083989 TimTec1_002640 Cc1cc(C)n(CNc2nccs2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H23 mock treatment 0.6378 0.762 0.58 0.8456 0.896 0.83 0.456140351 0.46934191163097 0.471073805438148 1.0869 0.9726 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 H24 mock treatment 0.3554 0.48 0.37 -0.1141 -0.0638 -0.06 0.220183486 0.23338504663097 0.234246248468972 0.3126 0.7125 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I01 compound treatment -2.1679 -2.04 -1.56 0.2034 0.254 0.23 0.047337278 0.0605388386309696 0.0607622298029926 -0.7295 -0.4623 1611631 TimTec1_002641 O=C(Nc1ccccc1)Nc2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I02 compound treatment 0.6409 0.766 0.58 1.0679 1.12 1.0 0.732360097 0.74556165763097 0.74831281533865 1.3483 0.9764 1685279 TimTec1_002642 COc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I03 compound treatment 1.4553 1.58 0.99 3.0904 3.14 1.47 1.319148936 1.33235049663097 1.16051265585093 2.0914 0.9867 1725903 TimTec1_002643 CCOC(=O)C(C)Oc1ccc2oc(=O)cc(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I04 compound treatment -0.3343 -0.21 -0.16 0.0164 0.0668 0.06 -0.011428571 0.0017729896309696 0.00177953204639421 -0.0557 -0.3244 1725678 TimTec1_002644 Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I05 compound treatment -0.1922 -0.0675 -0.05 -0.1698 -0.119 -0.11 0.488095238 0.50129679863097 0.503146607479471 0.1969 0.3802 3083992 TimTec1_002645 CN(C)c1ccc(/C=N/N2C(=O)CNC2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I06 compound treatment 1.9336 2.06 1.09 1.0188 1.07 0.98 1.785478548 1.79868010863097 1.31556328103152 1.955 0.9925 3211071 TimTec1_002646 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)C(O)C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I07 compound treatment 0.6061 0.731 0.56 0.629 0.679 0.63 0.788018433 0.80121999363097 0.804176533225601 1.1494 0.988 1159008 TimTec1_002647 O=C(CSc1ncnc2[nH]cnc12)NCCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I08 compound treatment -2.7072 -2.58 -1.97 -1.8774 -1.83 -1.69 -3.061674009 -3.04847244836903 -3.0597214555935 -3.8811 -0.967 3211072 TimTec1_002648 Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I09 compound treatment 0.3468 0.471 0.36 -0.2937 -0.243 -0.23 -0.367741935 -0.35454037436903 -0.355848645085001 -0.1278 -0.2308 1275751 TimTec1_002649 Cc1cccc(c1)N(CC(=O)Nc2ccc3c(c2)oc4ccccc43)S(=O)(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I10 compound treatment -0.6705 -0.546 -0.42 0.0326 0.0829 0.08 -0.555555556 -0.54235399536903 -0.544355307211423 -0.5104 -0.7401 3083996 TimTec1_002650 COc1ccc(/N=C/c2ccc3ccccc3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I11 compound treatment 0.4809 0.606 0.46 -1.119 -1.07 -0.99 -0.223684211 -0.21048265036903 -0.211259341283818 -0.4265 -0.3834 3211073 TimTec1_002651 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3C)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I12 compound treatment -6.875 -6.75 -5.15 -5.2564 -5.21 -4.82 -7.421875 -7.40867343936903 -7.43601179405477 -10.0505 -0.9805 3083998 TimTec1_002652 Cc1cccc(/C=N/c2cccc(O)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I13 compound treatment -3.5115 -3.39 -2.58 0.6608 0.711 0.66 0.353658537 0.36686009763097 0.368213828707276 -0.8994 -0.3341 3083999 TimTec1_002653 O=c1n(OCc2ccccc2)c(SCc3ccccc3)nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I14 compound treatment -2.433 -2.31 -1.76 -2.645 -2.59 -2.4 -2.355329949 -2.34212838836903 -2.35077095267218 -3.7614 -0.9912 3211074 TimTec1_002654 Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I15 compound treatment 3.9804 4.11 1.31 6.7152 6.77 1.73 3.341269841 3.35447140163097 1.60944339310526 2.6896 0.9936 3211075 TimTec1_002655 O=C(Nc1ccccc1)Nc2ccc(cc2)C(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I16 compound treatment 0.1022 0.227 0.17 1.6938 1.74 1.21 2.555555556 2.56875711663097 1.48969795972902 1.6615 0.8608 1270363 TimTec1_002656 Cc1ccc(cc1)S(=O)(=O)NC(CC=C)(CC=C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I17 compound treatment -0.2149 -0.0903 -0.07 -4.1173 -4.07 -3.77 -1.915492958 -1.90229139736903 -1.90931094241478 -3.3164 -0.7853 3211076 TimTec1_002657 N#Cc1ccc(/C=N/c2cccc3c(\N=C\c4ccc(C#N)cc4)cccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I18 compound treatment 0.2334 0.358 0.27 -0.0473 0.00305 0.0 0.245954693 0.25915625363097 0.260112552439221 0.3096 0.8206 3084003 TimTec1_002658 NC(=O)c1ccccc1/N=C/c2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I19 compound treatment -1.5535 -1.43 -1.09 -1.7757 -1.73 -1.6 -1.102941176 -1.08973961536903 -1.0937608059862 -2.1834 -0.9826 3211077 TimTec1_002659 Oc1ccc(Br)cc1/C=N/Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I20 compound treatment -0.6513 -0.527 -0.4 -0.0298 0.0205 0.02 -0.422330097 -0.40912853636903 -0.41063823997938 -0.4581 -0.7969 1542526 TimTec1_002660 COc1cc(CNc2ccccc2)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I21 compound treatment 0.392 0.517 0.39 0.1429 0.193 0.18 -0.11875 -0.10554843936903 -0.105937918092261 0.2697 0.6052 3211078 TimTec1_002661 N#Cc1cccc(/N=C/c2ccc3OCOc3c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I22 compound treatment 0.3947 0.519 0.4 0.1429 0.193 0.18 0.087248322 0.10044988263097 0.100820547439181 0.3903 0.8744 1646643 TimTec1_002662 CCn1c(=O)c(C(C)Nc2ccco2)c(O)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I23 mock treatment 0.5035 0.628 0.48 -0.3462 -0.296 -0.27 -0.476190476 -0.46298891536903 -0.464697366320137 -0.1497 -0.2074 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 I24 mock treatment 0.2733 0.398 0.3 0.45 0.5 0.46 0.360544218 0.37374577863097 0.375124918195175 0.6594 0.9856 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J01 compound treatment 3.0504 3.18 1.24 2.4762 2.53 1.38 1.789473684 1.80267524463097 1.3166876140498 2.2717 0.999 1132674 TimTec1_002663 CCC1=CC(=NC(C)CN1)c2c(O)c3ccccc3n(C)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J02 compound treatment -0.4788 -0.354 -0.27 -0.7867 -0.736 -0.68 -0.841025641 -0.82782408036903 -0.830878790299457 -1.0294 -0.9288 3084072 TimTec1_002664 OC(=O)c1ccc2nsnc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J03 compound treatment 0.1739 0.299 0.23 0.5028 0.553 0.51 0.586206897 0.59940845763097 0.601620303132118 0.7746 0.942 1532331 TimTec1_002665 Fc1ccc(cc1)N2C(=S)N=C(CC23C(=O)Nc4ccccc43)c5ccc(F)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J04 compound treatment 1.1388 1.26 0.9 1.2105 1.26 1.06 1.703125 1.71632656063097 1.29171990688901 1.8801 0.9894 3084075 TimTec1_002666 FC(F)(F)c1ccc2n(Cc3ccccc3)c(=O)c(=O)[nH]c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J05 compound treatment -1.6767 -1.55 -1.18 -0.4691 -0.419 -0.39 0.132867133 0.14606869363097 0.14660769400501 -0.8231 -0.6559 1654151 TimTec1_002667 O=c1ccn(CN2CCCCC2)c(=O)n1CN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J06 compound treatment 0.235 0.36 0.27 -0.4375 -0.387 -0.36 -0.435146444 -0.42194488336903 -0.42350187990475 -0.2931 -0.4734 1571522 TimTec1_002668 CN1NC2(CCCCC2)N(C1=S)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J07 compound treatment -1.75 -1.63 -1.24 -1.4545 -1.4 -1.3 -1.79245283 -1.77925126936903 -1.78581679053488 -2.4978 -0.986 3211079 TimTec1_002669 Oc1ccccc1/C=N/c2cc(ccc2O)S(=O)(=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J08 compound treatment 0.6944 0.819 0.63 0.3478 0.398 0.37 0.440251572 0.45345313263097 0.455126396093677 0.8365 0.9765 1488051 TimTec1_002670 CC1CN(CCc2ccccc2)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J09 compound treatment -0.8035 -0.679 -0.52 -0.292 -0.242 -0.22 -0.582568807 -0.56936724636903 -0.571468238382657 -0.7582 -0.9441 3211080 TimTec1_002671 C/C(=N\Cc1ccccn1)/c2c(O)c3ccccc3n(c4ccccc4)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J10 compound treatment 1.9643 2.09 1.09 1.6937 1.74 1.21 1.380645161 1.39384672163097 1.18410646431767 2.0172 0.999 3084079 TimTec1_002672 OCCNC(=O)C1=NN=CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J11 compound treatment 0.748 0.873 0.67 1.0592 1.11 1.0 0.917355372 0.93055693263097 0.933990731635304 1.5005 0.9864 1667994 TimTec1_002673 CC1=NN(C(=O)c2ccco2)C(O)(C1)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J12 compound treatment 0.9199 1.04 0.8 0.1961 0.246 0.23 0.221556886 0.23475844663097 0.235624716379798 0.7279 0.8446 3211081 TimTec1_002674 OC(=O)CCCNC1=NC2(CCCC2)Cc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J13 compound treatment -1.9231 -1.8 -1.37 -0.0289 0.0214 0.02 0.090322581 0.10352414163097 0.103906150599998 -0.7209 -0.5237 3209107 TimTec1_002675 NC(CCCNC(=N)N)C(=O)O.OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J14 compound treatment -3.6307 -3.51 -2.68 -0.2759 -0.226 -0.21 -0.21509434 -0.20189277936903 -0.20263777325438 -1.7822 -0.6622 1608879 TimTec1_002676 NN(C(=O)C1CCCCC1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J15 compound treatment 2.0105 2.14 1.1 2.2143 2.26 1.33 1.101265823 1.11446738363097 1.06682551521062 2.0225 0.9949 1250350 TimTec1_002677 COc1cc(NC(=O)C)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J16 compound treatment 3.3271 3.45 1.26 2.4913 2.54 1.38 2.283842795 2.29704435563097 1.43662699772651 2.3575 0.9986 1447389 TimTec1_002678 Cn1cnc2n(Cc3ccccc3)c(=O)[nH]c(=S)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J17 compound treatment -1.0248 -0.9 -0.69 -1.3333 -1.28 -1.19 -0.823529412 -0.81032785136903 -0.813317999388613 -1.552 -0.9729 1466505 TimTec1_002679 COCc1cc(O)n2c3ccccc3nc2c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J18 compound treatment 1.0 1.12 0.86 0.5545 0.605 0.56 0.380952381 0.39415394163097 0.395608388279924 1.0472 0.9533 1156263 TimTec1_002680 COC(=O)CC1(O)N(C(=CC1=O)c2ccc(C)cc2)c3ccccc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J19 compound treatment 1.4405 1.57 0.99 0.4247 0.475 0.44 0.406392694 0.41959425463097 0.421142577235695 1.0671 0.9199 1548500 TimTec1_002681 CC1(C)CCCC(C)(C)N1OC(=O)c2ccc(N)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J20 compound treatment -1.2043 -1.08 -0.82 -0.2411 -0.191 -0.18 -0.425641026 -0.41243946536903 -0.413961386463668 -0.8166 -0.8699 3084081 TimTec1_002682 OC1(NN=C2C=Cc3ccccc3N21)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J21 compound treatment -0.22 -0.0954 -0.07 0.2811 0.331 0.31 0.11682243 0.13002399063097 0.130503785293619 0.2105 0.6168 1276203 TimTec1_002683 CNC(C)c1ccc2OCCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J22 compound treatment 0.7772 0.902 0.69 0.1314 0.182 0.17 0.337748344 0.35094990463097 0.352244926344134 0.6979 0.882 3084083 TimTec1_002684 C(N1CCNCC1)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J23 mock treatment 0.186 0.311 0.24 0.2414 0.292 0.27 0.12755102 0.14075258063097 0.141271964297116 0.3744 0.9695 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 J24 mock treatment 0.0978 0.222 0.17 0.3645 0.415 0.38 0.527522936 0.54072449663097 0.542719795546105 0.6331 0.9226 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K01 compound treatment -0.0437 0.0809 0.06 0.1699 0.22 0.2 -0.217391304 -0.20418974336903 -0.204943213159958 0.0351 0.1186 3209108 TimTec1_002685 COc1ccc(cc1)C(=O)CSc2nc3cc(C)ccc3cc2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K02 compound treatment -2.1177 -1.99 -1.52 -4.0776 -4.03 -3.73 -3.420765027 -3.40756346636903 -3.42013753639927 -5.0058 -0.9474 3084085 TimTec1_002686 CCOc1ccc(/C=N/c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K03 compound treatment -0.3571 -0.232 -0.18 0.5519 0.602 0.56 0.428571429 0.44177298963097 0.443403152814696 0.4755 0.6477 1247383 TimTec1_002687 O=C(CSc1nc2cccnc2[nH]1)NC3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K04 compound treatment -1.3805 -1.26 -0.96 -0.6738 -0.624 -0.58 -0.684615385 -0.67141382436903 -0.673891373072145 -1.2757 -0.9767 3084087 TimTec1_002688 COc1cccc(/N=C/c2ccc(O)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K05 compound treatment 0.5739 0.699 0.53 0.3388 0.389 0.36 0.083700441 0.0969020016309696 0.0972595745908288 0.572 0.8789 3209109 TimTec1_002689 O=C1CNC(=O)N1/N=C/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K06 compound treatment 0.4393 0.564 0.43 -0.0355 0.0149 0.01 0.390728477 0.40393003763097 0.405420558535603 0.4905 0.8293 1409322 TimTec1_002690 OCc1ccccc1CNCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K07 compound treatment 0.3209 0.446 0.34 0.6852 0.736 0.68 1.031818182 1.04501974263097 1.03310747775614 1.186 0.9242 3209110 TimTec1_002691 CCOC(=O)Cc1c(C)[nH]c2c(c(C)nn2c1=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K08 compound treatment -1.7674 -1.64 -1.25 -0.7235 -0.673 -0.62 -0.441314554 -0.42811299336903 -0.429692750521789 -1.3317 -0.9094 3084090 TimTec1_002692 Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K09 compound treatment 0.25 0.375 0.29 1.0251 1.08 0.98 1.682719547 1.69592110763097 1.28560788060889 1.4754 0.8974 1411633 TimTec1_002693 CC(NC(=O)c1cc(oc1C)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K10 compound treatment 1.6017 1.73 1.02 0.7202 0.771 0.71 0.509615385 0.52281694563097 0.524746164837666 1.3064 0.9647 3084091 TimTec1_002694 NC(=O)c1ccccc1/N=C/c2ccc3ccccc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K11 compound treatment 0.3228 0.447 0.34 0.2743 0.325 0.3 -0.241134752 -0.22793319136903 -0.228774275603785 0.2386 0.4686 3209111 TimTec1_002695 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K12 compound treatment -2.2222 -2.1 -1.6 -2.6074 -2.56 -2.37 -2.834710744 -2.82150918336903 -2.83192068543283 -3.9262 -0.9758 3084157 TimTec1_002696 Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K13 compound treatment 0.2281 0.353 0.27 0.1053 0.156 0.14 -0.021276596 -0.0080750353690304 -0.00810483263068933 0.2339 0.7659 3084159 TimTec1_002697 COC(=O)CNC(=O)c1cc[nH]n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K14 compound treatment -0.1909 -0.0662 -0.05 0.4784 0.529 0.49 0.231788079 0.24498963963097 0.245893662964887 0.3955 0.7187 1444507 TimTec1_002698 Cc1ccc(s1)C2N(CCN2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K15 compound treatment -1.6591 -1.53 -1.17 0.6703 0.721 0.67 -1.751879699 -1.73867813836903 -1.74509394276641 -1.2983 -0.5888 3084162 TimTec1_002699 FC(F)(F)Oc1ccc(/N=C/c2ccc(Br)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K16 compound treatment -0.2741 -0.149 -0.11 -1.0728 -1.02 -0.95 -1.099585062 -1.08638350136903 -1.09039230776713 -1.242 -0.8574 1914768 TimTec1_002700 C(=N/c1cccc2c(\N=C\c3ccco3)cccc12)\c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K17 compound treatment -2.3583 -2.23 -1.7 -3.5394 -3.49 -3.23 -2.29588015 -2.28267858936903 -2.2911017811078 -4.1722 -0.9676 3209112 TimTec1_002701 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)Nc4ccccc4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K18 compound treatment 2.2887 2.41 1.15 1.5301 1.58 1.17 0.868055556 0.88125711663097 0.884508996987278 1.8471 0.9928 3209113 TimTec1_002702 Cc1ccc(/C=N/c2ccccc2OCc3ccccc3)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K19 compound treatment 0.0431 0.168 0.13 -0.0586 -0.00826 -0.01 -0.124113475 -0.11091191436903 -0.111321184568171 0.0052 0.0308 3084165 TimTec1_002703 N#Cc1cc2CCCc2nc1SCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K20 compound treatment 1.4043 1.53 0.98 1.4504 1.5 1.14 1.492957746 1.50615930663097 1.22445114151135 1.9323 0.9958 1504412 TimTec1_002704 Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K21 compound treatment -0.636 -0.511 -0.39 -0.1865 -0.136 -0.13 -0.587412587 -0.57421102636903 -0.576329892159487 -0.6308 -0.8919 3084167 TimTec1_002705 CCOc1ccccc1/C=N/c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K22 compound treatment 0.2457 0.37 0.28 0.2388 0.289 0.27 -0.235294118 -0.22209255736903 -0.222912089388643 0.189 0.4214 3209114 TimTec1_002706 COc1cccc(c1)C(=O)N2N=C(O)C=CC2=C(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K23 mock treatment 0.4366 0.561 0.43 0.2177 0.268 0.25 -0.253424658 -0.24022309736903 -0.241109531937017 0.2514 0.4565 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 K24 mock treatment 0.5631 0.688 0.52 0.115 0.165 0.15 0.383458647 0.39666020763097 0.398123902519762 0.6212 0.9186 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L01 compound treatment -1.1571 -1.03 -0.79 -0.2986 -0.248 -0.23 -0.972027972 -0.95882641136903 -0.962364526084247 -1.1433 -0.9039 1454168 TimTec1_002707 COc1cc(OC)nc(n1)C(=O)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L02 compound treatment 0.6157 0.74 0.56 1.6573 1.71 1.21 1.256 1.26920156063097 1.13506598593577 1.6773 0.9589 1013845 TimTec1_002708 OC(=O)C1CCN(CC1)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L03 compound treatment 3.1074 3.23 1.24 1.4089 1.46 1.13 0.539877301 0.55307886163097 0.55511974873609 1.6908 0.9555 3084171 TimTec1_002709 SC1=N(/N=C/2\C(=O)Nc3ccccc23)C(=O)C4C=CC=CC4=N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L04 compound treatment 0.2169 0.342 0.26 0.26 0.31 0.29 0.131979695 0.14518125563097 0.145716981316903 0.4005 0.9665 1202182 TimTec1_002710 NC1=C(C#N)C(=C(C#N)C#N)C(O1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L05 compound treatment 2.004 2.13 1.1 2.1974 2.25 1.33 1.353612167 1.36681372763097 1.17387340163559 2.0818 0.9969 1265429 TimTec1_002711 CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c3ccc(F)cc3O)C(=O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L06 compound treatment -0.1812 -0.0566 -0.04 0.3893 0.44 0.41 0.03968254 0.0528841006309696 0.0530792454584637 0.2407 0.5832 3084174 TimTec1_002712 COc1ccc(cc1OC)/C(=N/O)/c2nccc3cc(OC)c(OC)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L07 compound treatment -4.5967 -4.47 -3.41 -5.9603 -5.91 -5.47 -7.670588235 -7.65738667436903 -7.68564279263136 -9.5671 -0.9536 1260243 TimTec1_002713 S=c1nc(c2ccco2)c3c(=S)[nH]c(=S)[nH]c3[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L08 compound treatment -0.3482 -0.224 -0.17 0.3212 0.372 0.34 0.014018692 0.0272202526309696 0.0273206966479925 0.1159 0.301 1599464 TimTec1_002714 CC1CN(CCC1=O)C2CC(C)(C)NC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L09 compound treatment -2.191 -2.07 -1.58 -0.2112 -0.161 -0.15 -0.12371134 -0.11050977936903 -0.11091756567104 -1.0604 -0.6679 1384770 TimTec1_002715 CN(C)c1ccc(cc1)C2OCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L10 compound treatment -1.0698 -0.945 -0.72 -0.8231 -0.773 -0.72 -1.520833333 -1.50763177236903 -1.51319500477033 -1.7032 -0.9345 1608667 TimTec1_002716 NC(=O)CNC(=O)c1ccc2ccccc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L11 compound treatment -0.8271 -0.702 -0.54 -1.2017 -1.15 -1.07 -1.54601227 -1.53281070936903 -1.53846685323632 -1.8133 -0.9313 3209115 TimTec1_002717 COC(=O)CNS(=O)(=O)Nc1ccc(cc1)c2nc3ccc(C)cc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L12 compound treatment 0.2237 0.348 0.27 1.8101 1.86 1.24 0.419117647 0.43231920763097 0.433914485912891 1.1227 0.8348 1678540 TimTec1_002718 Clc1ccc2n(CCC(=O)n3c(=O)oc4cc(Cl)ccc34)c(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L13 compound treatment -2.5632 -2.44 -1.86 -2.1743 -2.12 -1.97 -1.978835979 -1.96563441836903 -1.97288770215211 -3.3489 -0.9996 1920767 TimTec1_002719 Cc1cc(c2ccco2)n(n1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L14 compound treatment 2.5136 2.64 1.18 1.7007 1.75 1.22 1.029850746 1.04305230663097 1.03212135355809 1.9776 0.9976 3084178 TimTec1_002720 CCOC(=O)Cc1nnn[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L15 compound treatment 1.1076 1.23 0.89 2.2522 2.3 1.34 2.156424581 2.16962614163097 1.40894691373255 2.1039 0.9828 3209116 TimTec1_002721 Brc1ccc(cc1)C(=S)N2CCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L16 compound treatment 0.4922 0.617 0.47 0.4215 0.472 0.44 0.131578947 0.14478050763097 0.145314754537867 0.6079 0.9232 1354769 TimTec1_002722 CC(C)COC(=O)NCc1ccc2OCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L17 compound treatment -0.7873 -0.663 -0.51 -1.8061 -1.76 -1.63 -2.212765957 -2.19956439636903 -2.20768089281258 -2.5052 -0.8986 3209117 TimTec1_002723 Cc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L18 compound treatment 0.0303 0.155 0.12 0.1206 0.171 0.16 -0.41221374 -0.39901217936903 -0.400484553144551 -0.0716 -0.1603 71735 TimTec1_002724 COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L19 compound treatment -3.5566 -3.43 -2.62 -4.806 -4.76 -4.4 -8.885714286 -8.87251272536903 -8.90525271611433 -9.1959 -0.8951 3084252 TimTec1_002725 CC1(C)OC(=O)N(C1=C)c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L20 compound treatment 0.1801 0.305 0.23 0.3716 0.422 0.39 -0.564516129 -0.55131456836903 -0.553348945148738 0.0403 0.0563 3084253 TimTec1_002726 CC(=O)N1C2CC(C=C2)C1(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L21 compound treatment 0.0773 0.202 0.15 0.8371 0.887 0.82 0.268292683 0.28149424363097 0.282532970676689 0.7265 0.8232 1279868 TimTec1_002727 CCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L22 compound treatment 0.5981 0.723 0.55 0.8308 0.881 0.82 0.438461538 0.45166309863097 0.453329756783726 1.0512 0.9696 1355496 TimTec1_002728 Cc1ccc(CSCC(=O)Nc2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L23 mock treatment 0.484 0.609 0.46 0.3292 0.38 0.35 0.398601399 0.41180295963097 0.41332253198939 0.7097 0.9937 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 L24 mock treatment 0.4724 0.597 0.46 0.1946 0.245 0.23 0.531073446 0.54427500663097 0.546283407095592 0.7094 0.9501 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M01 compound treatment 0.1531 0.278 0.21 0.0357 0.086 0.08 0.318471338 0.33167289863097 0.332896787282106 0.3606 0.8956 1520938 TimTec1_002729 Cn1c2ccccc2c3nn(c4ccccc4)c(=O)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M02 compound treatment 1.06 1.18 0.88 1.2517 1.3 1.08 1.262773723 1.27597528363097 1.1378576401949 1.7856 0.9943 3209118 TimTec1_002730 NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc4ccccc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M03 compound treatment 7.5528 7.68 1.47 7.1262 7.18 1.75 5.93081761 5.94401917063097 1.82915195029812 2.9166 0.9959 3084256 TimTec1_002731 CC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M04 compound treatment 2.4266 2.55 1.17 1.1543 1.2 1.04 2.520710059 2.53391161963097 1.48330061830408 2.1287 0.9886 3209119 TimTec1_002732 O=C(Nc1cccc(C#N)c1)/C=C/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M05 compound treatment 2.3333 2.46 1.15 2.3646 2.41 1.36 2.075675676 2.08887723663097 1.39034580788593 2.2541 0.9967 3084258 TimTec1_002733 Cc1ccc(cc1)N2C(SCC2=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M06 compound treatment -0.6013 -0.477 -0.36 0.4223 0.473 0.44 0.296875 0.31007656063097 0.311220757775524 0.2224 0.3428 3209120 TimTec1_002734 C=CCC1(CC=C)CCCCN1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M07 compound treatment -1.187 -1.06 -0.81 -2.0846 -2.03 -1.88 -1.796296296 -1.78309473536903 -1.78967443910584 -2.5888 -0.9511 3209121 TimTec1_002735 Cc1nc(NCc2ccco2)c3cc(sc3n1)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M08 compound treatment 0.0028 0.127 0.1 0.2 0.25 0.23 -0.054662379 -0.0414608183690304 -0.0416138107457912 0.166 0.6513 3084261 TimTec1_002736 Ic1ccc(/N=C/c2ccc(C#N)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M09 compound treatment -0.1382 -0.0136 -0.01 0.1322 0.182 0.17 0.187702265 0.20090382563097 0.201645170230346 0.208 0.7899 3209238 TimTec1_002737 COc1ccc(OC)c(/C=c/2\sc3nnc(c4ccccc4Cl)n3c2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M10 compound treatment -1.6812 -1.56 -1.19 -1.549 -1.5 -1.39 -1.407894737 -1.39469317636903 -1.39983966002031 -2.2952 -0.9973 3084262 TimTec1_002738 COc1ccc(/N=C/c2ccccc2OCc3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M11 compound treatment 1.7939 1.92 1.06 1.1119 1.16 1.02 0.92 0.93320156063097 0.936645118437452 1.7447 0.9986 3209239 TimTec1_002739 C/C(=N/CCO)/c1c([nH]n(c2nc3ccccc3s2)c1=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M12 compound treatment -2.0585 -1.93 -1.48 -4.5782 -4.53 -4.19 -7.703389831 -7.69018827036903 -7.71856542806886 -7.729 -0.8678 3084263 TimTec1_002740 Cc1ccccc1/C=N/c2ccccc2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M13 compound treatment 0.7788 0.903 0.69 0.4121 0.462 0.43 0.397350993 0.41055255363097 0.41206751193223 0.8832 0.9703 3209240 TimTec1_002741 COC(=O)N(C)c1ccccc1C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M14 compound treatment -3.546 -3.42 -2.61 -1.5934 -1.54 -1.43 -2.152439024 -2.13923746336903 -2.14713135058234 -3.572 -0.9733 3084265 TimTec1_002742 CCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M15 compound treatment -0.4269 -0.302 -0.23 -0.2873 -0.237 -0.22 -1.424836601 -1.41163504036903 -1.41684404029813 -1.0779 -0.7422 1321825 TimTec1_002743 CC(Oc1ccc(Cl)cc1Cl)C(=O)NN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M16 compound treatment -0.2812 -0.157 -0.12 -0.285 -0.235 -0.22 -0.729032258 -0.71583069736903 -0.718472146430022 -0.6093 -0.8016 3084267 TimTec1_002744 COc1cc(/C=N/c2ccc(cc2)C(=O)c3ccccc3)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M17 compound treatment 1.1974 1.32 0.92 0.7872 0.838 0.78 2.133333333 2.14653489363097 1.40371541127979 1.7904 0.9679 1712191 TimTec1_002745 Cc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M18 compound treatment -0.5393 -0.415 -0.32 -0.4562 -0.406 -0.38 -0.768181818 -0.75498025736903 -0.757766170154308 -0.8372 -0.927 3209241 TimTec1_002746 CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M19 compound treatment -0.9626 -0.838 -0.64 -0.3204 -0.27 -0.25 -0.102941176 -0.0897396153690304 -0.0900707587855135 -0.5656 -0.8167 3084269 TimTec1_002747 Brc1ccc(/C=N/c2ccccc2C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M20 compound treatment -0.2147 -0.09 -0.07 -0.1948 -0.144 -0.13 0.177884615 0.19108617563097 0.191791292638446 -0.0062 -0.0253 1423653 TimTec1_002748 COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M21 compound treatment -1.0329 -0.908 -0.69 -1.2184 -1.17 -1.08 -1.028776978 -1.01557541736903 -1.01932293859498 -1.6131 -0.9837 3084271 TimTec1_002749 Cc1nn(C(=S)N)c(O)c1C(C(C#N)C#N)c2cccc(Cl)c2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M22 compound treatment 0.2581 0.383 0.29 0.5071 0.557 0.52 0.797101449 0.81030300963097 0.813293065983366 0.9362 0.9301 3209242 TimTec1_002750 NC(=O)Oc1ccc(I)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M23 mock treatment 0.4833 0.608 0.46 0.1119 0.162 0.15 0.242661448 0.25586300863097 0.256807155209727 0.5029 0.9124 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 M24 mock treatment 0.2778 0.402 0.31 -0.1696 -0.119 -0.11 0.071428571 0.0846301316309696 0.0849424208112882 0.1625 0.482 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N01 compound treatment 0.6269 0.752 0.57 0.1435 0.194 0.18 -0.349753695 -0.33655213436903 -0.337794027630344 0.2397 0.3477 3083254 TimTec1_002751 Cc1cc2nnc(c3cccc4OCOc43)n2c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N02 compound treatment 1.4041 1.53 0.98 1.0803 1.13 1.01 1.057632399 1.07083395963097 1.04588519070362 1.7506 0.9996 3083257 TimTec1_002752 C/C=C\1/C(C)C(C(=C(N)N1c2ccc(cc2)C(=O)N)C#N)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N03 compound treatment -0.6852 -0.561 -0.43 -0.3348 -0.285 -0.26 -0.368055556 -0.35485399536903 -0.356163423361294 -0.6047 -0.9819 1231981 TimTec1_002753 Cc1ccc(cc1)C(=O)Cc2nc3ncccc3[nH]c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N04 compound treatment 0.9609 1.09 0.83 0.1092 0.16 0.15 0.887179487 0.90038104763097 0.903703496195331 1.0853 0.8789 1274147 TimTec1_002754 Sc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N05 compound treatment -0.066 0.0586 0.04 0.6258 0.676 0.63 0.138686131 0.15188769163097 0.152448164382291 0.4753 0.7359 3083260 TimTec1_002755 CC(=S)N1CCN(CC1)C(=S)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N06 compound treatment 1.7378 1.86 1.05 1.5364 1.59 1.17 2.157360406 2.17056196663097 1.40915748690588 2.0973 0.9926 1517166 TimTec1_002756 Cc1ccccc1N2C(=O)c3ccccc3NC2(C)CC(=O)NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N07 compound treatment -3.8548 -3.73 -2.85 -3.5577 -3.51 -3.25 -3.410029499 -3.39682793836903 -3.40936239379422 -5.4869 -0.9972 1118059 TimTec1_002757 Nn1c(=O)c(Cc2ccco2)n[nH]c1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N08 compound treatment 2.3411 2.47 1.15 0.5831 0.633 0.59 1.53024911 1.54345067063097 1.2371252494622 1.7188 0.9601 1361841 TimTec1_002758 CCOC(=O)C1=C(NC(=S)C(CC=C)(C#N)C1c2cccnc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N09 compound treatment -0.7871 -0.662 -0.51 -0.5389 -0.489 -0.45 -1.480176211 -1.46697465036903 -1.4723878560711 -1.4032 -0.8655 3083263 TimTec1_002759 COC(=O)CNc1cc(C)c(cc1OC)C(O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N10 compound treatment 1.3237 1.45 0.96 0.0207 0.071 0.07 1.021052632 1.03425419263097 1.02768990338287 1.184 0.8421 1187305 TimTec1_002760 CCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N11 compound treatment 0.575 0.7 0.53 -0.4113 -0.361 -0.33 -0.078740157 -0.0655385963690304 -0.0657804368830989 0.0773 0.122 1455249 TimTec1_002761 CC(=O)Oc1ccc2occ(C(=O)c3ccc(F)cc3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N12 compound treatment 1.8647 1.99 1.08 0.3609 0.411 0.38 1.115942029 1.12914358963097 1.07369028130532 1.4616 0.9323 1149353 TimTec1_002762 COc1ccc(cc1)C(C#N)N2N=C(C)CC2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N13 compound treatment 0.4772 0.602 0.46 0.3333 0.384 0.36 0.488372093 0.50157365363097 0.503424484087489 0.7609 0.9902 1491757 TimTec1_002763 Clc1cccc(NC(=O)C(NC=O)c2ccccc2Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N14 compound treatment 0.9741 1.1 0.84 1.2263 1.28 1.07 0.785123967 0.79832552763097 0.801271386509441 1.5625 0.9916 3209243 TimTec1_002764 OC(=O)[C@@H]1CCCN1Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N15 compound treatment 0.1281 0.253 0.19 -0.3636 -0.313 -0.29 0.033333333 0.0465348936309696 0.0467066095849468 -0.0292 -0.083 3083267 TimTec1_002765 OC(=O)CCc1nnc(S)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N16 compound treatment -2.0222 -1.9 -1.45 -0.8167 -0.766 -0.71 -3.127659574 -3.11445801336903 -3.12595051044292 -3.0505 -0.8673 1446498 TimTec1_002766 O=C(NC1CCCCCCCCCCC1)c2nc[nH]n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N17 compound treatment 0.0898 0.214 0.16 -0.2746 -0.224 -0.21 0.756756757 0.76995831763097 0.772799500165589 0.4207 0.5151 3209244 TimTec1_002767 COc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N18 compound treatment 1.093 1.22 0.89 0.8462 0.896 0.83 0.8 0.81320156063097 0.81620231277337 1.4641 0.9993 1206859 TimTec1_002768 Brc1cncc(c1)C(=O)Nc2ccc(cc2)C(=O)NC3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N19 compound treatment 0.4783 0.603 0.46 0.8571 0.907 0.84 0.293233083 0.30643464363097 0.307565401929893 0.9283 0.9227 1560261 TimTec1_002769 COc1ccc(cc1)C2NCCc3cc(OC)c(OC)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N20 compound treatment 1.3527 1.48 0.97 1.4246 1.47 1.14 1.2 1.21320156063097 1.11138522666318 1.8546 0.9975 3209245 TimTec1_002770 CN(C)c1nc(NCc2ccccc2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N21 compound treatment 0.9024 1.03 0.78 0.4946 0.545 0.5 0.10982659 0.12302815063097 0.123482130313811 0.8151 0.8669 1425208 TimTec1_002771 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N22 compound treatment 1.7568 1.88 1.06 1.7026 1.75 1.22 2.067357513 2.08055907363097 1.38837983697805 2.1144 0.9939 3209246 TimTec1_002772 Nn1c(CSCc2ccccc2)nnc1CSCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N23 mock treatment 0.0305 0.155 0.12 0.1926 0.243 0.22 -0.286713287 -0.27351172636903 -0.274520997549273 0.0397 0.1062 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 N24 mock treatment 0.4354 0.56 0.43 0.0375 0.0878 0.08 -0.129032258 -0.11583069736903 -0.116258118109611 0.2266 0.5031 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O01 compound treatment 0.4746 0.599 0.46 0.2455 0.296 0.27 0.25 0.26320156063097 0.264172786812992 0.5747 0.966 3083272 TimTec1_002773 C(Nc1nonc1c2ncon2)n3nnc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O02 compound treatment -0.1157 0.00894 0.01 0.0885 0.139 0.13 0.304812834 0.31801439463097 0.319187882757656 0.2625 0.7626 3209247 TimTec1_002774 O=C(NC1CCCCC1)/C=C/c2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O03 compound treatment 1.6095 1.73 1.03 0.5515 0.602 0.56 0.523809524 0.53701108463097 0.53899268088055 1.2254 0.9528 3209248 TimTec1_002775 O=C(NCCc1ccccc1)c2c(/N=C/3\C(=O)Nc4ccccc34)sc5CCCCc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O04 compound treatment 0.2452 0.37 0.28 -1.2833 -1.23 -1.14 -1.433333333 -1.42013177236903 -1.42537212564027 -1.3191 -0.7138 1468374 TimTec1_002776 OC(c1cccs1)c2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O05 compound treatment 2.185 2.31 1.13 0.7879 0.838 0.78 1.130434783 1.14363634363097 1.08038395441426 1.7246 0.9879 3209249 TimTec1_002777 Clc1ccc(Cl)c(c1)N2C(SCC2=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O06 compound treatment -1.6077 -1.48 -1.13 -2.3453 -2.29 -2.13 -1.716346154 -1.70314459336903 -1.70942927730816 -2.8673 -0.971 1257164 TimTec1_002778 Cc1ccc(C)c(NCc2ccccc2CO)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O07 compound treatment -0.1775 -0.0529 -0.04 -1.8816 -1.83 -1.7 0.201892744 0.21509430463097 0.215888012767657 -0.8777 -0.5133 3083858 TimTec1_002779 Cc1nc2ccccc2nc1Sc3nnc(o3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O08 compound treatment -5.1481 -5.02 -3.83 -3.6624 -3.61 -3.34 -5.399061033 -5.38585947236903 -5.40573354803834 -7.2653 -0.9787 1918856 TimTec1_002780 Brc1ccc(/C=N/c2cccc3ccccc23)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O09 compound treatment -1.2932 -1.17 -0.89 -1.9498 -1.9 -1.76 -1.038674033 -1.02547247236903 -1.02925651419508 -2.1245 -0.9551 3209250 TimTec1_002781 COc1ccc(Br)cc1/C=C/2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O10 compound treatment 0.1189 0.244 0.19 0.1926 0.243 0.22 -0.083916084 -0.0707145233690304 -0.0709754632980362 0.1962 0.6533 3209251 TimTec1_002782 N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O11 compound treatment 1.1646 1.29 0.91 1.2209 1.27 1.06 1.890410959 1.90361251963097 1.34416206266858 1.9173 0.9872 3083924 TimTec1_002783 CCN1C(=C)c2cc(C)cc(C)c2NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O12 compound treatment 0.25 0.375 0.29 0.1308 0.181 0.17 -0.017241379 -0.0040398183690304 -0.00405472548949432 0.2596 0.783 3209252 TimTec1_002784 COc1ccc2ccccc2c1/C=N/c3ccccc3C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O13 compound treatment 0.115 0.24 0.18 0.3067 0.357 0.33 0.031847134 0.0450486946309696 0.0452149264404872 0.3226 0.8477 1178846 TimTec1_002785 C=CCSc1nc2ccccc2c(=O)n1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O14 compound treatment 0.6045 0.729 0.56 0.8761 0.926 0.86 0.623893805 0.63709536563097 0.639446277601486 1.1857 0.9832 3209253 TimTec1_002786 Cc1ccc(/C=N/c2ccc(\N=C\c3ccc(C)s3)cc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O15 compound treatment -0.0355 0.0892 0.07 0.2989 0.349 0.32 -0.195530726 -0.18232916536903 -0.183001968595304 0.1203 0.3185 1364793 TimTec1_002787 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2sc(C)c(C)c2C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O16 compound treatment -0.8727 -0.748 -0.57 -0.7671 -0.717 -0.66 -1.00617284 -0.992971279369031 -0.996635390258828 -1.2881 -0.9711 3209254 TimTec1_002788 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc(Cl)cc3)c1C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O17 compound treatment 0.0202 0.145 0.11 0.0336 0.0839 0.08 -0.282608696 -0.26940713536903 -0.270401260414744 -0.0475 -0.157 1685792 TimTec1_002789 COc1ccc2c(Cl)c(sc2c1)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O18 compound treatment -0.8919 -0.767 -0.59 -0.419 -0.369 -0.34 -0.544827586 -0.53162602536903 -0.533587750495755 -0.8432 -0.9775 1138448 TimTec1_002790 O=C(CSc1nc2CCCCc2cc1C#N)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O19 compound treatment -2.8224 -2.7 -2.06 -0.7131 -0.663 -0.61 -0.078125 -0.0649234393690304 -0.065163009924733 -1.5805 -0.7354 3083928 TimTec1_002791 CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O20 compound treatment 1.629 1.75 1.03 1.6006 1.65 1.19 1.344827586 1.35802914663097 1.17050181011346 1.9573 0.998 1253093 TimTec1_002792 CCOc1cccc(=O)c2c(C)n(c(C)c12)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O21 compound treatment 1.0376 1.16 0.87 -0.2873 -0.237 -0.22 -0.928994083 -0.91579252236903 -0.919171840002608 -0.1544 -0.1201 3083930 TimTec1_002793 Cc1ccc(/C=N/c2ccc3ccccc3c2)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O22 compound treatment -0.0158 0.109 0.08 0.2267 0.277 0.26 0.055865922 0.0690674826309696 0.0693223449019105 0.2361 0.848 3209255 TimTec1_002794 C/C(=N/Cc1nnc(C)s1)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O23 mock treatment 0.5926 0.717 0.55 0.3228 0.373 0.35 0.164383562 0.17758512263097 0.178240420115618 0.6184 0.9211 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 O24 mock treatment 0.1301 0.255 0.19 0.1495 0.2 0.19 -0.030534351 -0.0173327903690304 -0.0173967491836117 0.209 0.7772 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P01 compound treatment 0.8144 0.939 0.72 1.3631 1.41 1.12 0.934782609 0.94798416963097 0.951482275962411 1.6072 0.9848 3083932 TimTec1_002795 CC1=CC(=O)N(C1=O)c2c(C)n(C)n(c3ccccc3)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P02 compound treatment 0.773 0.898 0.69 0.4125 0.463 0.43 0.0390625 0.0522640606309696 0.0524569174815974 0.6732 0.8314 3209256 TimTec1_002796 CNC(=O)C1=CC(C)(C)NC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P03 compound treatment -1.215 -1.09 -0.83 -0.638 -0.588 -0.54 -1.409090909 -1.39588934836903 -1.40104024595145 -1.6034 -0.9334 1174268 TimTec1_002797 Clc1ccc(cc1)C(=O)C(=C2NCCN2)n3ccnc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P04 compound treatment -0.5044 -0.38 -0.29 0.4337 0.484 0.45 -0.173913043 -0.16071148236903 -0.161304515324664 -0.0017 -0.003 1414675 TimTec1_002798 O=C(N1CCOCC1)c2ccc(s2)C(=O)N3CCOCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P05 compound treatment 0.0632 0.188 0.14 0.3526 0.403 0.37 0.006896552 0.0200981126309696 0.0201722756152226 0.3098 0.7741 1495833 TimTec1_002799 COc1ccc(cc1OC)C2=NCC(C)(C)CO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P06 compound treatment -0.4533 -0.329 -0.25 0.2574 0.308 0.28 -0.060606061 -0.0474045003690304 -0.0475794252129171 -0.0078 -0.0204 1678629 TimTec1_002800 COc1ccccc1C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P07 compound treatment -1.6184 -1.49 -1.14 -3.4783 -3.43 -3.17 -3.07751938 -3.06431781936903 -3.07562529676041 -4.2664 -0.9347 3209373 TimTec1_002801 CCn1c(=O)c(C/2=NNC(=O)\C2=C/Nc3nccs3)c(O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P08 compound treatment -1.023 -0.898 -0.69 -1.0113 -0.961 -0.89 -1.578034682 -1.56483312136903 -1.57060742944808 -1.8163 -0.9406 1514165 TimTec1_002802 COc1ccc(cc1)C(C#N)N2CCC(=N2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P09 compound treatment -2.2763 -2.15 -1.64 -0.9632 -0.913 -0.85 0.142857143 0.15605870363097 0.156634567613446 -1.3456 -0.726 1619442 TimTec1_002803 Nc1cccc(c1)C(=O)OC2CSC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P10 compound treatment -0.3188 -0.194 -0.15 -0.1357 -0.0854 -0.08 -0.475177305 -0.46197574436903 -0.463680456671324 -0.3989 -0.8089 3209374 TimTec1_002804 Cc1ccc(OCCSc2ncnc3ccccc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P11 compound treatment 3.9429 4.07 1.31 3.0787 3.13 1.47 -3.427480916 -3.41427935536903 -3.42687820734667 -0.3727 -0.0943 1011278 TimTec1_002805 OC(=O)CNC(=O)c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P12 compound treatment -1.1784 -1.05 -0.8 0.5161 0.566 0.52 -0.041666667 -0.0284651063690304 -0.0285701439551047 -0.1779 -0.1852 1159913 TimTec1_002806 NC(=O)Cc1nc(cs1)c2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P13 compound treatment 0.5739 0.699 0.53 0.454 0.504 0.47 0.094674556 0.10787611663097 0.108274184593165 0.6399 0.8926 1445633 TimTec1_002807 CCC(=O)c1cc2OCCOc2cc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P14 compound treatment -1.3529 -1.23 -0.94 -0.3378 -0.287 -0.27 -0.643617021 -0.63041546036903 -0.632741723173834 -1.0602 -0.9125 1468490 TimTec1_002808 Clc1ccccc1CS(=O)(=O)NCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P15 compound treatment -0.2059 -0.0812 -0.06 -0.2791 -0.229 -0.21 0.46835443 0.48155599063097 0.483332954966171 0.121 0.2277 1633493 TimTec1_002809 NC(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P16 compound treatment 3.454 3.58 1.27 1.9266 1.98 1.27 2.775510204 2.78871176463097 1.52764809147082 2.3523 0.9961 1674139 TimTec1_002810 CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(F)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P17 compound treatment 1.0907 1.22 0.89 0.9791 1.03 0.95 0.25 0.26320156063097 0.264172786812992 1.216 0.9144 1703140 TimTec1_002811 OC(=O)CC1(O)N(Cc2ccccc2)C(=O)c3ccccc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P18 compound treatment 0.8275 0.952 0.73 0.6098 0.66 0.61 0.886792453 0.89999401363097 0.903315034021603 1.2939 0.9873 3084009 TimTec1_002812 COC(=O)C1=CN(CC2CCCO2)C=C(C1c3ccccc3)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P19 compound treatment -0.52 -0.395 -0.3 -0.218 -0.168 -0.16 -1.958041958 -1.94484039736903 -1.95201695023312 -1.3909 -0.702 1281947 TimTec1_002813 CC1(C)CC(=C(C(C(C#N)C(=S)N)c2ccc(Cl)cc2)C(=O)C1)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P20 compound treatment -0.1084 0.0163 0.01 -0.3465 -0.296 -0.27 0.360465116 0.37366667663097 0.375045524305061 0.0653 0.1406 3084012 TimTec1_002814 O=C(C1CCCC1)N2CCc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P21 compound treatment -1.2584 -1.13 -0.87 -0.2427 -0.192 -0.18 0.51497006 0.52817162063097 0.530120598841161 -0.2963 -0.2876 1667550 TimTec1_002815 Clc1ccccc1C(=O)N2CC(CC2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P22 compound treatment 0.3408 0.465 0.36 0.8793 0.93 0.86 2.216981132 2.23018269263097 1.42234662010295 1.5232 0.896 3209375 TimTec1_002816 CC(=O)NC(N1CCCCC1c2cccnc2)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P23 mock treatment 0.3247 0.449 0.34 -0.053 -0.00272 0.0 0.333333333 0.34653489363097 0.347813623745153 0.3973 0.8135 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2070 P24 mock treatment 0.1507 0.275 0.21 0.2308 0.281 0.26 0.165517241 0.17871880163097 0.179378282444638 0.3752 0.9884 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A01 compound treatment -0.6556 -0.531 -0.41 0.9626 1.01 0.94 -0.138157895 -0.12495633436903 -0.125417429140877 0.2352 0.2285 1179025 TimTec1_005281 Cc1c(OCC(=O)O)ccc2c(cc(=O)oc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A02 compound treatment 0.0132 0.138 0.11 0.2483 0.299 0.28 -0.028169014 -0.0149674533690304 -0.0150226839784362 0.2117 0.7146 3212329 TimTec1_005282 C(=N/c1nccs1)\c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A03 compound treatment -0.6752 -0.551 -0.42 0.196 0.246 0.23 -0.709677419 -0.69647585836903 -0.699045887160551 -0.5145 -0.6075 1341807 TimTec1_005283 CCc1cc2c(=O)c(c3nc4ccccc4s3)c(C)oc2c(CN(C)C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A04 compound treatment 3.9199 4.04 1.31 1.8341 1.88 1.25 5.062893082 5.07609464263097 1.77370082332752 2.5026 0.9872 3086205 TimTec1_005284 Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A05 compound treatment -1.9805 -1.86 -1.42 -1.703 -1.65 -1.53 -3.985507246 -3.97230568536903 -3.9869636808436 -4.003 -0.8897 1015158 TimTec1_005285 COC(=O)c1ccc(NN)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A06 compound treatment -0.4059 -0.281 -0.21 -1.1062 -1.06 -0.98 -0.96 -0.94679843936903 -0.950292170299838 -1.237 -0.8963 1579854 TimTec1_005286 Nc1nc(cs1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A07 compound treatment -0.0991 0.0255 0.02 -0.4554 -0.405 -0.38 -0.26984127 -0.25663970936903 -0.257586722010173 -0.3541 -0.7774 3086207 TimTec1_005287 CC(C)c1cc(I)c(C)cc1OC(=O)NC(=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A08 compound treatment 2.4645 2.59 1.17 1.4257 1.48 1.14 0.676470588 0.68967214863097 0.692217071412417 1.7312 0.9771 1603281 TimTec1_005288 O=C(NCc1ccccc1)C2CCCN2C(=O)OCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A09 compound treatment -0.1098 0.0149 0.01 -0.05 3.15E-4 0.0 -1.854014599 -1.84081303836903 -1.84760572536825 -1.06 -0.5737 1494738 TimTec1_005289 O=C(Cn1c(=S)[nH]c2ccccc12)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A10 compound treatment 0.6716 0.796 0.61 -0.6383 -0.588 -0.54 -0.095890411 -0.0826888503690304 -0.0829939761298626 -0.0115 -0.014 1405927 TimTec1_005290 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC2(OC3C=C2)C4C3C(=O)N(C4=O)c5ccc(Cl)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A11 compound treatment 9.1118 9.24 1.51 14.8222 14.9 1.93 10.18085106 10.194052620631 1.99090851509842 3.1322 0.9931 1153776 TimTec1_005291 Cc1c(CCC(=O)NN)c(C)n2c3ccccc3nc2c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A12 compound treatment -3.1091 -2.98 -2.28 -1.1792 -1.13 -1.05 -1.364963504 -1.35176194336903 -1.35675000874415 -2.7017 -0.9481 3086211 TimTec1_005292 COc1cc(/C=N/Cc2ccco2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A13 compound treatment 0.815 0.94 0.72 0.5696 0.62 0.57 1.175324675 1.18852623563097 1.10059692461864 1.3808 0.9632 1733511 TimTec1_005293 CC1(C)CC(CCO1)C(=O)COc2ccc3ccc(=O)oc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A14 compound treatment 0.1223 0.247 0.19 0.0535 0.104 0.1 0.04040404 0.0536056006309696 0.053803407827519 0.1953 0.895 1139337 TimTec1_005294 C(Oc1ccccc1OCc2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A15 compound treatment -0.5947 -0.47 -0.36 -0.3476 -0.297 -0.28 -0.364864865 -0.35166330436903 -0.352960958560901 -0.5698 -0.9934 3212403 TimTec1_005295 O=C(NC(SC1=NCCS1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A16 compound treatment 1.4005 1.53 0.98 0.5923 0.643 0.6 -0.604081633 -0.59088007236903 -0.593060447726017 0.5654 0.4387 3086214 TimTec1_005296 CC(C)(CCN1CCOCC1)NC(=O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A17 compound treatment 0.0052 0.13 0.1 0.3734 0.424 0.39 0.484615385 0.49781694563097 0.499653913657649 0.5722 0.89 1301247 TimTec1_005297 COc1cc2c(C(=O)O)c(C)oc2cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A18 compound treatment 1.9161 2.04 1.09 0.4056 0.456 0.42 0.650862069 0.66406362963097 0.666514055768567 1.2558 0.9353 1734603 TimTec1_005298 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3ccoc3)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A19 compound treatment 3.0 3.12 1.23 2.9129 2.96 1.45 2.643979058 2.65718061863097 1.50544268922502 2.4162 0.9965 3212404 TimTec1_005299 CN1CCc2[nH]c(=S)c(C#N)c(c3ccccc3)c2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A20 compound treatment -0.7943 -0.67 -0.51 -0.58 -0.53 -0.49 -0.522580645 -0.50937908436903 -0.511258717233395 -0.8734 -0.9998 3086280 TimTec1_005300 COC(=O)/C=C\1/Nc2ccccc2SC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A21 compound treatment -3.7443 -3.62 -2.76 -3.2978 -3.25 -3.01 -2.34057971 -2.32737814936903 -2.33596628459405 -4.6795 -0.9948 3212405 TimTec1_005301 Cc1cccc(NCN2C(=O)S/C(=C\c3cccc(F)c3)/C2=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A22 compound treatment 0.0824 0.207 0.16 -0.0613 -0.011 -0.01 0.304054054 0.31725561463097 0.318426302823641 0.2692 0.7569 1421857 TimTec1_005302 COc1ccc(cc1OC)C(=O)Nc2nnc(o2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A23 mock treatment 7.55 7.67 1.47 8.7357 8.79 1.81 10.3115942 10.324795760631 1.99425452547993 3.0432 0.9925 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 A24 mock treatment 0.1765 0.301 0.23 0.1071 0.157 0.15 0.301724138 0.31492569863097 0.316087789323627 0.3993 0.9574 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B01 compound treatment 2.539 2.66 1.18 3.4449 3.5 1.51 1.602272727 1.61547428763097 1.26066871219577 2.2824 0.9943 3212406 TimTec1_005303 CC(C)P(C(C)C)c1ccc(C#N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B02 compound treatment 0.8607 0.985 0.75 0.7707 0.821 0.76 0.815217391 0.82841895163097 0.831475856664431 1.3531 0.999 3212407 TimTec1_005304 CC(C)COc1ccc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B03 compound treatment 1.8414 1.97 1.07 1.366 1.42 1.12 2.162436548 2.17563810863097 1.41029774249199 2.0783 0.9923 1371685 TimTec1_005305 O=C(NCc1cccnc1)c2cc3ccccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B04 compound treatment -0.262 -0.137 -0.1 -0.1446 -0.0943 -0.09 -0.492424242 -0.47922268136903 -0.480991035682922 -0.3886 -0.7773 3086285 TimTec1_005306 COc1cc(OC)c(/C=N/c2ccccc2)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B05 compound treatment 0.6602 0.785 0.6 1.0095 1.06 0.98 0.604477612 0.61767917263097 0.619958437932859 1.2677 0.9731 1138064 TimTec1_005307 OP(=O)(CCN1CCCC1=O)CN2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B06 compound treatment 1.2623 1.39 0.94 0.5538 0.604 0.56 -0.004950495 0.0082510656309696 0.00828151245260384 0.8708 0.7957 1556230 TimTec1_005308 COc1ccc2CCC(C(=O)c2c1)C3(O)C(=O)Nc4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B07 compound treatment -0.9827 -0.858 -0.65 -0.7844 -0.734 -0.68 -0.916666667 -0.90346510636903 -0.906798935255705 -1.294 -0.9887 3086287 TimTec1_005309 CCC(NC(=O)Oc1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B08 compound treatment 1.5674 1.69 1.02 1.5129 1.56 1.16 1.025 1.03820156063097 1.02968250851537 1.8534 0.9981 1141795 TimTec1_005310 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccccc4C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B09 compound treatment -0.4505 -0.326 -0.25 0.8075 0.858 0.79 -0.75 -0.73679843936903 -0.739517260387694 -0.1119 -0.1005 3086290 TimTec1_005311 Cc1ccc2cccc(SCc3ccc(Br)cc3)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B10 compound treatment -0.2939 -0.169 -0.13 0.1101 0.16 0.15 0.094594595 0.10779615563097 0.1081939285333 0.0737 0.328 1716446 TimTec1_005312 Clc1cc(NC2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B11 compound treatment -1.1688 -1.04 -0.8 -1.4234 -1.37 -1.27 -1.095588235 -1.08238667436903 -1.08638073228685 -1.8213 -0.9832 3212408 TimTec1_005313 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4cccc(Cl)c4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B12 compound treatment 1.32 1.44 0.96 0.625 0.675 0.63 1.8125 1.82570156063097 1.3231116154556 1.6771 0.9593 1140826 TimTec1_005314 OC1(CCN([C@@H]2CCCC[C@@H]21)C(=O)c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B13 compound treatment 1.1418 1.27 0.91 1.3222 1.37 1.1 0.872659176 0.88586073663097 0.889129604562372 1.6718 0.995 1456412 TimTec1_005315 CN(CP(=O)(O)CCc1ccccc1)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B14 compound treatment 1.5776 1.7 1.02 1.6404 1.69 1.2 1.423913043 1.43711460363097 1.20005174389171 1.9743 0.9972 1674110 TimTec1_005316 Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B15 compound treatment 1.5205 1.65 1.01 1.1902 1.24 1.05 1.108280255 1.12148181563097 1.07011745437506 1.8067 0.9997 3212409 TimTec1_005317 CCN(CC)S(=O)(=O)c1ncn[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B16 compound treatment 1.0 1.12 0.86 0.1957 0.246 0.23 1.217687075 1.23088863563097 1.11898279489645 1.2731 0.8912 3212410 TimTec1_005318 Oc1ccccc1/C=C\2/S\C(=N/c3ccccc3)\N(Cc4ccccc4)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B17 compound treatment 1.0952 1.22 0.89 0.9817 1.03 0.96 1.903448276 1.91664983663097 1.34758507203727 1.8438 0.9825 1238350 TimTec1_005319 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Oc2cccc(c2)c3cnc4ccccc4n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B18 compound treatment 1.3548 1.48 0.97 0.1351 0.185 0.17 0.696721311 0.70992287163097 0.712542520536135 1.068 0.881 1373281 TimTec1_005320 OC(C#CC(O)(c1ccccc1)c2ccccc2)c3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B19 compound treatment 0.5244 0.649 0.5 0.1018 0.152 0.14 1.031007752 1.04420931263097 1.03270148473152 0.9635 0.835 1306989 TimTec1_005321 COc1ccc2N(Cn3nc(c4ccccc4)n(c5ccccc5)c3=S)CCCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B20 compound treatment 1.267 1.39 0.94 -0.1155 -0.0652 -0.06 0.425149701 0.43835126163097 0.439968798476868 0.7629 0.7327 1546728 TimTec1_005322 O=C(c1ccccc1)c2nc3ccccc3[nH]c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B21 compound treatment 0.7345 0.859 0.66 0.6574 0.708 0.66 0.156521739 0.16972329963097 0.170349586617664 0.8552 0.9074 3086367 TimTec1_005323 COC(=O)C1=C(C)N(/C(=C/c2cccc3ccccc23)/C1=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B22 compound treatment 3.646 3.77 1.29 3.3598 3.41 1.5 3.176165803 3.18936736363097 1.58759622679142 2.5292 0.9963 3086369 TimTec1_005324 O=C(/C=C/c1ccco1)C2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B23 mock treatment 0.525 0.65 0.5 0.4924 0.543 0.5 -0.218390805 -0.20518924436903 -0.205946402365825 0.4575 0.6221 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 B24 mock treatment 0.5475 0.672 0.51 0.4783 0.529 0.49 0.475 0.48820156063097 0.490003047433147 0.8616 0.9998 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C01 compound treatment 0.1029 0.228 0.17 -0.7042 -0.654 -0.61 0.146666667 0.15986822763097 0.160458148936818 -0.1567 -0.2411 1366978 TimTec1_005325 Cc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C02 compound treatment -1.1382 -1.01 -0.77 0.5103 0.561 0.52 -1.603174603 -1.58997304236903 -1.59584011794319 -1.0682 -0.5781 3086371 TimTec1_005326 NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C03 compound treatment -0.3086 -0.184 -0.14 -0.5213 -0.471 -0.44 -0.509803922 -0.49660236136903 -0.498434847522454 -0.6206 -0.9167 1640630 TimTec1_005327 CCN(CC)Cc1c(O)ccc2cc(c3nc4ccccc4[nH]3)c(=O)oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C04 compound treatment -0.3152 -0.191 -0.15 -0.4536 -0.403 -0.37 -0.256603774 -0.24340221336903 -0.244300379025114 -0.4406 -0.9388 1378375 TimTec1_005328 O=C(Oc1ccccc1OC(=O)C2C3CCCCC23)C4C5CCCCC45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C05 compound treatment 1.4141 1.54 0.98 0.9825 1.03 0.96 1.014150943 1.02735250363097 1.0241886889994 1.7097 0.9996 1495247 TimTec1_005329 Brc1ccc(OCC(=O)Nc2ccccc2N3C(=O)c4ccccc4C3=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C06 compound treatment -1.3476 -1.22 -0.93 -1.9119 -1.86 -1.72 -1.06372549 -1.05052392936903 -1.05440041225385 -2.1428 -0.9627 3212411 TimTec1_005330 C(=N/c1ccc2[nH]c(nc2c1)c3ccccc3)\c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C07 compound treatment 0.4509 0.576 0.44 0.8324 0.883 0.82 0.449275362 0.46247692263097 0.464183484304706 0.9935 0.9576 3212412 TimTec1_005331 CCOC(=O)NC1(N/C(=N/c2ccccc2)/N3CCOCC3)Oc4ccccc4O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C08 compound treatment 2.0823 2.21 1.11 2.4412 2.49 1.38 2.359281437 2.37248299763097 1.45212818311153 2.2758 0.994 1281134 TimTec1_005332 COc1ccccc1NC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C09 compound treatment -0.8327 -0.708 -0.54 -1.0986 -1.05 -0.97 -0.853333333 -0.84013177236903 -0.843231898263868 -1.3592 -0.9745 1467004 TimTec1_005333 Cc1cc(C)c(C(=O)Cn2c(=S)[nH]c3ccccc23)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C10 compound treatment 4.4896 4.61 1.35 3.9209 3.97 1.56 3.751381215 3.76458277563097 1.65790025599074 2.636 0.9964 3086377 TimTec1_005334 COc1ccc(/C=N/CCN2Cc3ccccc3C2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C11 compound treatment -1.7076 -1.58 -1.21 -0.3719 -0.322 -0.3 0.619047619 0.63224917963097 0.634582208946403 -0.503 -0.3601 1653534 TimTec1_005335 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C12 compound treatment 0.5439 0.669 0.51 0.4579 0.508 0.47 0.312 0.32520156063097 0.326401569739435 0.7547 0.984 3086379 TimTec1_005336 Cc1cc(=O)oc2cc(OC(=O)/C=C/c3ccccc3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C13 compound treatment 0.1287 0.253 0.19 0.3316 0.382 0.35 -0.21192053 -0.19871896936903 -0.199452251745674 0.2006 0.4461 3212413 TimTec1_005337 CC(C)NC(=O)n1cc(F)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C14 compound treatment -0.4201 -0.295 -0.23 -0.3465 -0.296 -0.27 -0.695035461 -0.68183390036903 -0.68434989964442 -0.6836 -0.8867 3086381 TimTec1_005338 CC(C)COc1ccccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C15 compound treatment 0.3363 0.461 0.35 0.8958 0.946 0.88 0.974025974 0.98722753463097 0.990870450831575 1.281 0.936 1498433 TimTec1_005339 O=C(NC(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C16 compound treatment 0.3558 0.48 0.37 0.4681 0.518 0.48 0.37 0.38320156063097 0.384615592477075 0.7109 0.9927 3212414 TimTec1_005340 CN(C(=O)C)c1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C17 compound treatment 0.3253 0.45 0.34 -0.7325 -0.682 -0.63 -0.309623431 -0.29642187036903 -0.297515681062008 -0.3382 -0.4347 3086384 TimTec1_005341 C1Cc2c(C1)c3ccccc3n2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C18 compound treatment -3.9382 -3.81 -2.91 -2.6269 -2.58 -2.39 -1.045138889 -1.03193732836903 -1.03574522581886 -3.6556 -0.9366 1222403 TimTec1_005342 Nc1c(sc2snc(SCC(=O)c3ccccc3)c12)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C19 compound treatment 1.5204 1.65 1.01 1.5962 1.65 1.19 1.534351145 1.54755270563097 1.23849871357182 1.9819 0.9962 3086386 TimTec1_005343 CC(C)(C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C20 compound treatment 1.4429 1.57 0.99 1.5381 1.59 1.17 1.30625 1.31945156063097 1.1554183475313 1.9135 0.9972 1290278 TimTec1_005344 COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(=O)C)c3nn[nH]n3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C21 compound treatment -3.9648 -3.84 -2.93 -3.0899 -3.04 -2.81 -3.339534884 -3.32633332336903 -3.33860765033748 -5.2444 -0.9973 3086388 TimTec1_005345 COc1ccc(cc1)c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C22 compound treatment -2.7623 -2.64 -2.01 -1.6 -1.55 -1.43 1.034351145 1.04755270563097 1.03437447006989 -1.3934 -0.52 3212415 TimTec1_005346 COc1ccc(O)c(/C=N/c2cc(ccc2Oc3ccccc3)C(F)(F)F)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C23 mock treatment 0.5268 0.651 0.5 0.275 0.325 0.3 -0.045454545 -0.0322529843690304 -0.0323719994037151 0.4423 0.7596 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 C24 mock treatment 0.5484 0.673 0.51 0.3805 0.431 0.4 0.096296296 0.10949785663097 0.109901908890312 0.5903 0.895 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D01 compound treatment 1.4078 1.53 0.98 1.1789 1.23 1.05 0.608108108 0.62130966863097 0.623602330634461 1.5307 0.9785 1377147 TimTec1_005347 CCC1=NN(C(=O)c2ccccc2F)C(O)(C1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D02 compound treatment 0.2758 0.4 0.31 0.5704 0.621 0.57 0.497536946 0.51073850663097 0.512623155827646 0.8042 0.9706 1581632 TimTec1_005348 OC(=O)CCC(=O)N(Cc1ccco1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D03 compound treatment 0.374 0.499 0.38 1.6576 1.71 1.21 1.358208955 1.37141051563097 1.17562855503236 1.5943 0.9236 1159067 TimTec1_005349 CC12C3CC(C=C3)C2C(=O)N(C1=O)c4cccc(c4)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D04 compound treatment 3.6926 3.82 1.29 2.9945 3.04 1.46 2.33974359 2.35294515063097 1.44817353355849 2.4249 0.9985 3086466 TimTec1_005350 OCCn/1c(cs\c1=N/c2ccccc2)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D05 compound treatment 0.3851 0.51 0.39 0.1959 0.246 0.23 -0.03649635 -0.0232947893690304 -0.0233807482413322 0.3427 0.7591 1557266 TimTec1_005351 Clc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D06 compound treatment 2.1026 2.23 1.12 1.6725 1.72 1.21 2.369565217 2.38276677763097 1.45419327858856 2.1831 0.9937 3212725 TimTec1_005352 OC(=O)c1ccc(cc1)N2C(=O)CC(SC(=N)N3N=C(CC3c4ccccc4)c5ccccc5)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D07 compound treatment 0.9633 1.09 0.83 0.8596 0.91 0.84 -0.101449275 -0.0882477143690304 -0.0885733526004048 0.9146 0.7711 3086469 TimTec1_005353 O=C(CSc1ncn[nH]1)OCN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D08 compound treatment 0.7782 0.903 0.69 0.3347 0.385 0.36 -0.194594595 -0.18139303436903 -0.182062383227728 0.4985 0.6256 3086470 TimTec1_005354 CCN(CC)c1ccc(/C=C\2/S/C(=N\c3cccc(C)c3)/NC2=O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D09 compound treatment -1.2145 -1.09 -0.83 -0.0452 0.00509 0.0 0.167664671 0.18086623163097 0.181533636562698 -0.3727 -0.4377 1301370 TimTec1_005355 Cc1cc(C)cc(c1)N2C(Nc3ccccc3C2=O)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D10 compound treatment 2.2633 2.39 1.14 0.5633 0.614 0.57 0.581395349 0.59459690963097 0.59679100029289 1.3321 0.9458 3086472 TimTec1_005356 N/C(=C\C(=O)c1c(O)c(F)c(F)c(F)c1F)/C(=O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D11 compound treatment 0.3108 0.435 0.33 0.0265 0.0769 0.07 0.682119205 0.69532076563097 0.697886532075765 0.6359 0.8192 1471806 TimTec1_005357 Fc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D12 compound treatment 4.9835 5.11 1.37 2.1322 2.18 1.32 0.931506849 0.94470840963097 0.948194428253393 2.1013 0.9881 3212726 TimTec1_005358 CCCC1=C(C(C(=C(N)O1)C#N)c2ccccc2OC)C(=O)OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D13 compound treatment 2.0463 2.17 1.11 1.7291 1.78 1.22 2.0 2.01320156063097 1.37210035043497 2.1391 0.9962 3086475 TimTec1_005359 Fc1ccc(/C=C/2\CN(Cc3ccccc3)C/C(=C/c4ccc(F)cc4)/C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D14 compound treatment -0.686 -0.561 -0.43 -0.2769 -0.227 -0.21 0.0591133 0.0723148606309696 0.0725817058800089 -0.3265 -0.6768 3212727 TimTec1_005360 CN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D15 compound treatment 0.6952 0.82 0.63 0.8165 0.867 0.8 0.627306273 0.64050783363097 0.642871337769477 1.1958 0.9934 1327468 TimTec1_005361 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3sc4CCCCCc4c3C#N)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D16 compound treatment 1.6236 1.75 1.03 1.5303 1.58 1.17 1.041884817 1.05508637763097 1.0381257126925 1.8684 0.9983 1533582 TimTec1_005362 CCCn1c2ccccc2c3nnc(SCN4C(=O)c5ccccc5C4=O)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D17 compound treatment 0.569 0.694 0.53 0.2732 0.324 0.3 0.355828221 0.36902978163097 0.370391518943647 0.6924 0.9723 1465950 TimTec1_005363 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D18 compound treatment 0.6133 0.738 0.56 0.5132 0.563 0.52 0.347826087 0.36102764763097 0.362359856691481 0.8355 0.9843 1384915 TimTec1_005364 Clc1cccc(NC(=O)COC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D19 compound treatment 1.3846 1.51 0.97 0.8333 0.884 0.82 0.14 0.15320156063097 0.153766881620917 1.1231 0.8769 1450022 TimTec1_005365 COc1ccc2N(Cn3nc(COc4ccccc4)n(C)c3=S)CCCc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D20 compound treatment -0.2314 -0.107 -0.08 -0.0449 0.00537 0.0 -0.086956522 -0.0737549613690304 -0.0740271206577669 -0.0869 -0.7887 1291038 TimTec1_005366 CCC(O)C#CCN1CCN(C)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D21 compound treatment 0.1475 0.272 0.21 0.4439 0.494 0.46 0.057324841 0.0705264016309696 0.0707866473818824 0.425 0.8374 1912707 TimTec1_005367 CC(C)(O)C(=O)/C=C/c1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D22 compound treatment -0.7634 -0.639 -0.49 -1.7813 -1.73 -1.6 -2.121580547 -2.10837898636903 -2.11615900434567 -2.4286 -0.8998 1025952 TimTec1_005368 Cc1cc(Cc2ccc(N)c(C)c2)ccc1N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D23 mock treatment 0.1342 0.259 0.2 -0.0268 0.0235 0.02 0.171232877 0.18443443763097 0.18511500941126 0.2335 0.8598 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 D24 mock treatment 0.3582 0.483 0.37 -0.2963 -0.246 -0.23 0.24137931 0.25458087063097 0.25552028605999 0.2288 0.4548 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E01 compound treatment 1.1095 1.23 0.89 0.413 0.463 0.43 0.483221477 0.49642303763097 0.498254862071336 1.052 0.9474 2102259 TimTec1_005369 CC(C)CC(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E02 compound treatment -1.3295 -1.2 -0.92 -1.7826 -1.73 -1.6 -1.773722628 -1.76052106736903 -1.76701747320542 -2.4771 -0.9686 3086481 TimTec1_005370 O=C1NC(=O)/C(=C\c2ccccc2)/N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E03 compound treatment -0.3402 -0.216 -0.16 -0.6098 -0.559 -0.52 -0.676923077 -0.66372151636903 -0.666170680092543 -0.7787 -0.9057 1012035 TimTec1_005371 CN1CCC(O)(C(C1)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E04 compound treatment -0.3988 -0.274 -0.21 -0.1446 -0.0943 -0.09 0.004291845 0.0174934056309696 0.0175579571234486 -0.1611 -0.7084 3212728 TimTec1_005372 CCc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)CCC3)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E05 compound treatment 1.1056 1.23 0.89 1.1905 1.24 1.05 1.252 1.26520156063097 1.1334102568388 1.7783 0.9953 1629849 TimTec1_005373 CC(C)CN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E06 compound treatment -0.7407 -0.616 -0.47 0.1368 0.187 0.17 0.205 0.21820156063097 0.219006734688961 -0.045 -0.0822 3212729 TimTec1_005374 CSc1nc2sc3COC(C)(C)Cc3c2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E07 compound treatment 1.5545 1.68 1.01 1.5606 1.61 1.18 1.52027027 1.53347183063097 1.23376714639528 1.9777 0.9967 3212730 TimTec1_005375 CC(C)c1ccc(C)cc1OC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E08 compound treatment 1.0754 1.2 0.88 0.0988 0.149 0.14 -0.12345679 -0.11025522936903 -0.110662076369525 0.5261 0.5837 1308284 TimTec1_005376 Cc1ccc(cc1)N2CC(=O)SC32CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E09 compound treatment 0.124 0.249 0.19 0.3636 0.414 0.38 0.319727891 0.33292945163097 0.334157977021986 0.5238 0.965 3085473 TimTec1_005377 COc1ccc(cc1)C2=CN3C(=O)CSC3=NN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E10 compound treatment -0.1401 -0.0155 -0.01 0.2067 0.257 0.24 0.215827338 0.22902889863097 0.229874026077239 0.2633 0.7953 1639246 TimTec1_005378 CCOC(=O)c1c(CN2CCOCC2)oc3ccc(OC)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E11 compound treatment 1.7108 1.84 1.05 3.3592 3.41 1.5 4.894308943 4.90751050363097 1.76132724912599 2.4896 0.9796 3085475 TimTec1_005379 CC(=C)Cn1c(S)nc2ccccc2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E12 compound treatment -2.1089 -1.98 -1.51 -0.7456 -0.695 -0.64 -1.136363636 -1.12316207536903 -1.12730659644116 -1.8968 -0.951 3212731 TimTec1_005380 Cc1ccc(/C=C/2\OC(=O)C=C2)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E13 compound treatment -0.6564 -0.532 -0.41 0.5357 0.586 0.54 -0.281045752 -0.26784419136903 -0.268832549077612 -0.0762 -0.1045 1303286 TimTec1_005381 CCc1cc2c(=O)c(coc2cc1O)c3nc(C)cs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E14 compound treatment -1.3764 -1.25 -0.96 -0.7517 -0.701 -0.65 -0.534883721 -0.52168216036903 -0.523607192164548 -1.2288 -0.9689 3085477 TimTec1_005382 O=C(CSc1nc(ccc1C#N)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E15 compound treatment -0.2016 -0.077 -0.06 -0.9803 -0.93 -0.86 -0.684210526 -0.67100896536903 -0.673485020123326 -0.9199 -0.8403 3212732 TimTec1_005383 COc1ccccc1N2CCN(CC2)/N=C/c3sccc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E16 compound treatment -0.6464 -0.522 -0.4 -0.0502 1.22E-4 0.0 0.013114754 0.0263163146309696 0.026413423074106 -0.2146 -0.5377 1527733 TimTec1_005384 Nc1nonc1C(=O)NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E17 compound treatment 1.0172 1.14 0.86 1.5498 1.6 1.17 0.662601626 0.67580318663097 0.678296932288012 1.5687 0.9754 3212733 TimTec1_005385 O=C1N([C@H]2CC(=O)[C@@H]3OCC2O3)S(=O)(=O)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E18 compound treatment 4.4253 4.55 1.34 2.5888 2.64 1.4 4.003649635 4.01685119563097 1.68423415916767 2.556 0.9949 1204206 TimTec1_005386 CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E19 compound treatment -0.9261 -0.801 -0.61 -2.0845 -2.03 -1.88 -0.427083333 -0.41388177236903 -0.415409015644576 -1.6804 -0.8305 3212734 TimTec1_005387 NC1=C(C#N)C(C(=c2s/c(=C\c3ccco3)/c(=O)n12)C#N)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E20 compound treatment 0.8457 0.97 0.74 -0.2199 -0.17 -0.16 -0.521126761 -0.50792520036903 -0.50979946833281 0.0426 0.0466 1594563 TimTec1_005388 OC(=O)CCC(=O)Nc1ccccc1C#Cc2ccc(Br)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E21 compound treatment -0.702 -0.577 -0.44 -1.401 -1.35 -1.25 -1.400966184 -1.38776462336903 -1.3928855403327 -1.7806 -0.9259 3212735 TimTec1_005389 COc1cccc(/C=N/c2ccc(cc2)c3nc4ccc(C)cc4o3)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E22 compound treatment -0.2 -0.0754 -0.06 -0.1983 -0.148 -0.14 0.232258065 0.24545962563097 0.246365383235411 0.0299 0.1039 3085483 TimTec1_005390 C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E23 mock treatment 4.82 4.94 1.37 6.0233 6.07 1.7 6.362903226 6.37610478663097 1.85256751339224 2.8411 0.9924 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 E24 mock treatment 0.524 0.649 0.5 0.3425 0.393 0.36 0.043103448 0.0563050086309696 0.0565127767704529 0.5284 0.8566 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F01 compound treatment 2.8378 2.96 1.21 1.7085 1.76 1.22 2.1125 2.12570156063097 1.39893583168654 2.2128 0.9977 1199396 TimTec1_005391 O=C(NCc1cccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F02 compound treatment 1.7567 1.88 1.06 1.6622 1.71 1.21 0.432432432 0.44563399263097 0.447278403098008 1.5648 0.9399 1438185 TimTec1_005392 N#Cc1ccc(cc1C#N)n2c(nnc2c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F03 compound treatment -4.5286 -4.4 -3.36 -4.336 -4.29 -3.97 -3.079096045 -3.06589448436903 -3.07720777972868 -6.0081 -0.9943 1602974 TimTec1_005393 Cc1cc(C)c2oc(nc2c1)c3ccc(N)cc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F04 compound treatment 1.0824 1.21 0.89 0.369 0.419 0.39 2.852112676 2.86531423663097 1.53995950800127 1.6248 0.8934 1565318 TimTec1_005394 COC(=O)C(C(Nc1ccccc1)c2ccccc2)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F05 compound treatment 0.0697 0.194 0.15 0.7607 0.811 0.75 0.590909091 0.60411065163097 0.606339848449925 0.8693 0.8901 3085487 TimTec1_005395 COC(=O)CSc1nc(C)nc2c3ccccc3oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F06 compound treatment 0.3116 0.436 0.33 0.4503 0.501 0.46 1.5703125 1.58351406063097 1.25036905268193 1.1817 0.8598 3212736 TimTec1_005396 CN(C)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F07 compound treatment 1.6356 1.76 1.03 1.0203 1.07 0.98 0.778280543 0.79148210363097 0.794402709951866 1.6212 0.9941 3085489 TimTec1_005397 CN(C)C(=O)/C(=C/c1ccc(F)cc1)/NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F08 compound treatment -1.0084 -0.884 -0.67 -0.5916 -0.541 -0.5 -1.196891192 -1.18368963136903 -1.18805750197975 -1.3646 -0.9378 3212737 TimTec1_005398 N#Cc1c(NCSCc2ccccc2)sc3CCCCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F09 compound treatment 1.5017 1.63 1.0 1.3443 1.39 1.11 1.014150943 1.02735250363097 1.0241886889994 1.8101 0.999 1212031 TimTec1_005399 CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(c1)C(=O)Nc2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F10 compound treatment 1.0496 1.17 0.88 1.2629 1.31 1.08 1.465811966 1.47901352663097 1.21500643772723 1.8305 0.9914 1476455 TimTec1_005400 CC(CS(=O)(=O)c1ccccc1)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F11 compound treatment 0.991 1.12 0.85 0.9817 1.03 0.96 0.943396226 0.95659778663097 0.96012767761571 1.5976 0.9985 1295263 TimTec1_005401 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F12 compound treatment 0.4804 0.605 0.46 0.4576 0.508 0.47 0.759493671 0.77269523163097 0.775546513507433 0.9859 0.9687 1158028 TimTec1_005402 C(Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F13 compound treatment 1.4091 1.53 0.98 1.2733 1.32 1.08 0.909433962 0.92263552263097 0.926040091258508 1.7261 0.9978 3086060 TimTec1_005403 CCC(NC(=O)OC1CCCCC1C)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F14 compound treatment -1.1053 -0.981 -0.75 -1.5968 -1.55 -1.43 -1.54368932 -1.53048775936903 -1.53613533144117 -2.1457 -0.9624 3212738 TimTec1_005404 CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccccc3)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F15 compound treatment 0.1582 0.283 0.22 -0.1554 -0.105 -0.1 0.409090909 0.42229246963097 0.423850748776402 0.3131 0.645 1322720 TimTec1_005405 CCOC(=O)c1c(CSc2ccccc2)oc3ccc(O)c(CN(C)C)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F16 compound treatment 2.4481 2.57 1.17 1.7441 1.79 1.23 3.527607362 3.54080892263097 1.63241221134128 2.3259 0.9884 1183235 TimTec1_005406 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F17 compound treatment 0.3366 0.461 0.35 0.6392 0.69 0.64 0.80952381 0.82272537063097 0.8257612660818 1.0486 0.9519 1662436 TimTec1_005407 Nc1nonc1n2nnc(C(=O)N3CCCC3)c2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F18 compound treatment 0.987 1.11 0.85 1.3362 1.39 1.11 1.325688073 1.33888963363097 1.16307551712745 1.8001 0.9914 1606341 TimTec1_005408 COC(=O)C1=C(c2ccccc2)S(=O)(=O)CCN1C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F19 compound treatment 0.5062 0.631 0.48 0.3881 0.438 0.41 0.417849899 0.43105145963097 0.432642059862933 0.7621 0.9975 1282067 TimTec1_005409 COC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F20 compound treatment 0.4788 0.603 0.46 0.716 0.766 0.71 0.473563218 0.48676477863097 0.488560963639749 0.9576 0.9803 3086064 TimTec1_005410 CSC1=NC(C)(C)Cc2c(C)cccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F21 compound treatment 0.4378 0.562 0.43 0.6298 0.68 0.63 0.5 0.51320156063097 0.515095298613164 0.9088 0.988 1037267 TimTec1_005411 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F22 compound treatment 1.6875 1.81 1.04 1.0789 1.13 1.01 1.398576512 1.41177807263097 1.19077816370014 1.8712 0.9973 1160915 TimTec1_005412 Cc1cccc(c1C)n2c(CSc3nc4ccccc4[nH]3)nc5ccccc5c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F23 mock treatment 0.3895 0.514 0.39 0.461 0.511 0.47 0.353503185 0.36670474563097 0.368057903451064 0.7124 0.994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 F24 mock treatment 0.763 0.888 0.68 0.8979 0.948 0.88 0.777777778 0.79097933863097 0.793898089725285 1.3563 0.9945 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G01 compound treatment 0.118 0.243 0.19 -0.8772 -0.827 -0.77 -0.033333333 -0.0201317723690304 -0.0202060595593056 -0.3468 -0.4401 3086066 TimTec1_005413 CCC(C)C(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G02 compound treatment -2.2735 -2.15 -1.64 -0.9156 -0.865 -0.8 -1.873493976 -1.86029241536903 -1.86715698218882 -2.4873 -0.9526 3212809 TimTec1_005414 COC(=O)n1c(SC)nc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G03 compound treatment -1.3481 -1.22 -0.93 -1.9424 -1.89 -1.75 -0.452879581 -0.43967802036903 -0.441300453017296 -1.8053 -0.8877 1428822 TimTec1_005415 CC(C)c1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G04 compound treatment 2.8719 3.0 1.22 1.2057 1.26 1.06 1.920792079 1.93399363963097 1.35209612132912 2.0955 0.9951 1673731 TimTec1_005416 C=CCN(CC=C)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G05 compound treatment -2.6777 -2.55 -1.95 -3.1548 -3.1 -2.87 -2.443686007 -2.43048444636903 -2.43945304869667 -4.1929 -0.988 3212810 TimTec1_005417 NNC(=O)c1cc(nn1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G06 compound treatment 0.3646 0.489 0.37 0.3576 0.408 0.38 0.535031847 0.54823340763097 0.550256414782121 0.7513 0.9824 3086070 TimTec1_005418 COC(=O)Nc1ccc(Br)cn1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G07 compound treatment 0.7763 0.901 0.69 1.4773 1.53 1.15 1.970149254 1.98335081463097 1.36467407344286 1.8503 0.9667 3212811 TimTec1_005419 CN/1N(C(=NC(=O)\C1=C/c2ccc(O)cc2)C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G08 compound treatment 0.1441 0.269 0.21 0.0786 0.129 0.12 -0.182170543 -0.16896898236903 -0.169592485889424 0.0894 0.3065 1496851 TimTec1_005420 CCSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G09 compound treatment -0.2541 -0.129 -0.1 -0.2365 -0.186 -0.17 -0.163841808 -0.15064024736903 -0.151196116992145 -0.2438 -0.9767 3212812 TimTec1_005421 CC1SC2=NNC(=CN2C1=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G10 compound treatment 0.15 0.275 0.21 0.6336 0.684 0.63 0.295081967 0.30828352763097 0.309421108399122 0.6653 0.9047 1578108 TimTec1_005422 CC(=O)Oc1ccc(cc1)c2nc3ccccc3c(=O)o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G11 compound treatment 1.4172 1.54 0.98 1.229 1.28 1.07 0.846153846 0.85935540663097 0.862526468643603 1.6811 0.9963 1637150 TimTec1_005423 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G12 compound treatment -0.3707 -0.246 -0.19 -0.4651 -0.415 -0.38 -1.37012987 -1.35692830936903 -1.36193543887855 -1.1165 -0.7821 1014256 TimTec1_005424 c1c([nH]c2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G13 compound treatment -1.0925 -0.968 -0.74 0.1086 0.159 0.15 -0.173333333 -0.16013177236903 -0.160722666167402 -0.4343 -0.5639 1442327 TimTec1_005425 CCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G14 compound treatment 4.2146 4.34 1.33 1.7949 1.85 1.24 2.346733668 2.35993522863097 1.44959312567613 2.3214 0.998 3212813 TimTec1_005426 CCOc1cc(/C=N/CCN2Cc3ccccc3C2=O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G15 compound treatment -0.6561 -0.531 -0.41 0.2046 0.255 0.24 0.181081081 0.19428264163097 0.194999553748862 0.0147 0.029 3086140 TimTec1_005427 COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G16 compound treatment 1.4914 1.62 1.0 1.4494 1.5 1.14 0.890804598 0.90400615863097 0.907341984026029 1.7613 0.9954 3212814 TimTec1_005428 Clc1ccc(NC(=O)CSC(=O)c2ccccc2)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G17 compound treatment 0.7212 0.846 0.65 0.4271 0.477 0.44 -0.230769231 -0.21756767036903 -0.218370505342035 0.5018 0.6178 3086142 TimTec1_005429 Oc1n[n+](no1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G18 compound treatment 0.6331 0.758 0.58 -0.1429 -0.0925 -0.09 0.105263158 0.11846471863097 0.118901859034334 0.353 0.5918 3212815 TimTec1_005430 COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G19 compound treatment -0.5 -0.375 -0.29 0.5781 0.628 0.58 -0.448275862 -0.43507430136903 -0.436679746076888 -0.0816 -0.1043 1400147 TimTec1_005431 Cc1ccccc1OCC(=O)Nc2cc(Sc3ccccn3)cc(c2)S(=O)(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G20 compound treatment 0.986 1.11 0.85 0.4527 0.503 0.47 0.329896907 0.34309846763097 0.344364517171011 0.9571 0.9323 3086144 TimTec1_005432 C(=N/c1nnc2[nH]cnn12)\c3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G21 compound treatment 2.2245 2.35 1.14 0.6725 0.723 0.67 1.438271605 1.45147316563097 1.20522928968804 1.7385 0.973 1704603 TimTec1_005433 CCN(CC)C(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G22 compound treatment 1.7023 1.83 1.05 1.0853 1.14 1.01 0.190721649 0.20392320963097 0.204675695899823 1.3052 0.8889 3212816 TimTec1_005434 CCc1c(C)[nH]c(=S)c(C#N)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G23 mock treatment 0.4027 0.527 0.4 0.3906 0.441 0.41 0.226277372 0.23947893263097 0.240362621195948 0.6068 0.9762 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 G24 mock treatment 0.5405 0.665 0.51 0.5842 0.635 0.59 0.349315068 0.36251662863097 0.363854332101652 0.8423 0.9824 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H01 compound treatment 2.5495 2.67 1.18 1.5719 1.62 1.18 2.502857143 2.51605870363097 1.4799791486983 2.2182 0.994 1451425 TimTec1_005435 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nncs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H02 compound treatment 0.9524 1.08 0.82 1.289 1.34 1.09 1.439252336 1.45245389663097 1.20558090726822 1.7998 0.9883 3086147 TimTec1_005436 COc1cc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc(Br)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H03 compound treatment -0.0512 0.0734 0.06 0.3398 0.39 0.36 -0.196581197 -0.18337963636903 -0.184056315882877 0.1346 0.329 3212817 TimTec1_005437 Cc1cc-2c(cn1)/C(=N\c3ccccc3C)/c4ccccc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H04 compound treatment 0.0524 0.177 0.14 -0.1808 -0.13 -0.12 -0.011494253 0.0017073076309696 0.00171360767671397 0.0092 0.051 3086149 TimTec1_005438 Clc1ss/c(=N\c2ccccn2)/c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H05 compound treatment 2.5747 2.7 1.18 1.8811 1.93 1.26 1.308550186 1.32175174663097 1.15633059020104 2.0799 0.9993 1471924 TimTec1_005439 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(OC)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H06 compound treatment -1.6889 -1.56 -1.19 -0.8351 -0.785 -0.73 -1.100671141 -1.08746958036903 -1.0914823944499 -1.7389 -0.9806 3212818 TimTec1_005440 Cc1ccc(/N=C/c2ccc3OCOc3c2)c(Br)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H07 compound treatment 0.4493 0.574 0.44 0.7224 0.773 0.72 0.0 0.0132015606309696 0.0132502750128206 0.6737 0.8029 1713930 TimTec1_005441 CC(C)C(O)(C#CCN1CCCCC1)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H08 compound treatment 0.0905 0.215 0.16 0.1676 0.218 0.2 -0.371727749 -0.35852618836903 -0.359849166926794 0.0035 0.0079 3212819 TimTec1_005442 CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H09 compound treatment 2.337 2.46 1.15 2.7119 2.76 1.42 1.513812155 1.52701371563097 1.23158095014735 2.1957 0.9962 1216409 TimTec1_005443 Nc1nnc(SCC(=O)NCc2ccco2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H10 compound treatment -0.0667 0.058 0.04 -0.3084 -0.258 -0.24 -1.742454728 -1.72925316736903 -1.73563419317856 -1.1145 -0.6359 3212820 TimTec1_005444 Cc1nc(Sc2ccccc2)c3oc4ccccc4c3n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H11 compound treatment 0.6397 0.764 0.58 0.6667 0.717 0.66 -0.118881119 -0.10567955836903 -0.10606952092756 0.6588 0.7402 1240888 TimTec1_005445 O=C1CSC2(CCCCC2)N1Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H12 compound treatment 0.8608 0.985 0.75 0.622 0.672 0.62 0.033057851 0.0462594116309696 0.0464301110433639 0.8204 0.8394 3212821 TimTec1_005446 Clc1ccc(NC(=O)CSC2=NCCS2)nc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H13 compound treatment 1.3323 1.46 0.96 2.0236 2.07 1.29 1.614035088 1.62723664863097 1.26440182053126 2.0313 0.9918 3212822 TimTec1_005447 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CCC2)c4cccc(c4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H14 compound treatment -0.7526 -0.628 -0.48 0.3733 0.424 0.39 0.098591549 0.11179310963097 0.112205631482219 0.0146 0.0232 1666111 TimTec1_005448 Oc1ccccc1N=c2c(=O)c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H15 compound treatment 0.0891 0.214 0.16 0.5255 0.576 0.53 -0.04 -0.0267984393690304 -0.0268973268752069 0.3865 0.6923 3086218 TimTec1_005449 O=C(NC1CC1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H16 compound treatment 0.0811 0.206 0.16 0.4057 0.456 0.42 0.418994413 0.43219597363097 0.433790797173614 0.5849 0.9352 1687122 TimTec1_005450 COc1ccc(cc1)C2CC3(OCCO3)C4(CCCCC4)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H17 compound treatment 2.0468 2.17 1.11 0.6727 0.723 0.67 1.064257028 1.07745858863097 1.04911684684071 1.6324 0.9794 3212823 TimTec1_005451 Clc1cccc(/C=C\2/SC(=NC2=O)N3CCCC3)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H18 compound treatment 3.1552 3.28 1.25 1.8438 1.89 1.25 2.112582781 2.12578434163097 1.39895493671194 2.2513 0.9985 1549014 TimTec1_005452 O=C(CSc1nnc2c3ccccc3[nH]c2n1)NCc4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H19 compound treatment 1.6969 1.82 1.04 1.5388 1.59 1.17 0.993865031 1.00706659163097 1.01078271488832 1.8629 0.9979 1530955 TimTec1_005453 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CC(C)(C)C2)c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H20 compound treatment 0.6404 0.765 0.58 0.6173 0.668 0.62 -0.01025641 0.0029451506309696 0.00295601837581101 0.6957 0.8182 1138726 TimTec1_005454 CCOC(=O)c1ccccc1NCn2c(=S)oc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H21 compound treatment -0.0522 0.0725 0.06 0.9223 0.973 0.9 0.807106599 0.82030815963097 0.823335135459116 1.0272 0.841 1258567 TimTec1_005455 OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H22 compound treatment 2.5132 2.64 1.18 2.8102 2.86 1.43 1.758454106 1.77165566663097 1.30788079443459 2.2617 0.9968 1345011 TimTec1_005456 OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H23 mock treatment 1.2809 1.41 0.95 0.9862 1.04 0.96 0.581039755 0.59424131563097 0.596434094134246 1.4445 0.9803 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 H24 mock treatment 0.5813 0.706 0.54 0.2993 0.35 0.32 0.401162791 0.41436435163097 0.41589337564677 0.7381 0.9793 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I01 compound treatment 0.1509 0.276 0.21 0.3802 0.431 0.4 -0.248322148 -0.23512058736903 -0.235988193434275 0.2153 0.4232 1452955 TimTec1_005457 CCOC(=O)c1c(oc2ccc(OCC)cc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I02 compound treatment -2.705 -2.58 -1.97 -4.2342 -4.18 -3.87 -1.83805668 -1.82485511936903 -1.83158892089392 -4.431 -0.9396 1419694 TimTec1_005458 CCCc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I03 compound treatment 6.7671 6.89 1.45 1.0 1.05 0.97 1.098214286 1.11141584663097 1.06538708889302 2.0121 0.9847 1348330 TimTec1_005459 CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I04 compound treatment 0.2673 0.392 0.3 1.1111 1.16 1.02 0.943661972 0.95686353263097 0.960394404230993 1.3167 0.9186 1011570 TimTec1_005460 COc1ccc2oc(=O)cc(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I05 compound treatment -2.1411 -2.02 -1.54 -2.032 -1.98 -1.84 -1.49044586 -1.47724429936903 -1.48269540056065 -2.8039 -0.9955 1591902 TimTec1_005461 NNC(=O)Cc1nc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I06 compound treatment -1.3994 -1.27 -0.97 -1.6494 -1.6 -1.48 -1.3125 -1.29929843936903 -1.30409291193808 -2.1694 -0.9862 3086226 TimTec1_005462 CCCC(=O)n1c(=S)oc2cc(Cl)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I07 compound treatment 1.9756 2.1 1.1 1.3897 1.44 1.12 1.13836478 1.15156634063097 1.08401126122833 1.9083 0.9999 3212824 TimTec1_005463 Cc1ccc(cc1)C(=O)/N=c\2/n(C)n(c(C)nc2=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I08 compound treatment 0.6872 0.812 0.62 0.5662 0.616 0.57 -0.026845638 -0.0136440773690304 -0.0136944246585319 0.6793 0.8063 1332287 TimTec1_005464 NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I09 compound treatment -2.7788 -2.65 -2.03 -0.5 -0.45 -0.42 -1.237837838 -1.22463627736903 -1.22915524303619 -2.1194 -0.8811 1228160 TimTec1_005465 O=C(SCc1nc2ccccc2[nH]1)c3ccc(cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I10 compound treatment 0.1433 0.268 0.2 1.3064 1.36 1.1 1.160458453 1.17366001363097 1.09398831437058 1.3824 0.885 3212825 TimTec1_005466 Cc1ccc2cc3/C(=N\C4CCCCC4)/c5ccccc5-c3nc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I11 compound treatment 0.4043 0.529 0.4 0.188 0.238 0.22 0.601449275 0.61465083563097 0.616918926226389 0.7166 0.9312 3086229 TimTec1_005467 Cc1ccc2nc(NCc3ccccc3)c(/C=N/c4ccc(Cl)cc4)c(=O)n2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I12 compound treatment -3.0857 -2.96 -2.26 -2.299 -2.25 -2.08 -1.143835616 -1.13063405536903 -1.13480614840005 -3.1619 -0.9653 3212826 TimTec1_005468 COc1ccc(/N=C\2/c3ccccc3-c4nc5ccccc5nc24)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I13 compound treatment 2.6682 2.79 1.2 1.6402 1.69 1.2 1.699346405 1.71254796563097 1.29059441109866 2.1284 0.9994 1582817 TimTec1_005469 CN(C)Cc1c(C)cc2oc(=O)c3CCCCc3c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I14 compound treatment -1.2111 -1.09 -0.83 -3.6392 -3.59 -3.32 -1.814285714 -1.80108415336903 -1.80773023890737 -3.441 -0.8885 3086232 TimTec1_005470 CCc1ccc(cc1)c2nn(c3ccccc3)c(=S)c4ccccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I15 compound treatment -0.0805 0.0441 0.03 -0.1799 -0.13 -0.12 0.388297872 0.40149943263097 0.402980984488427 0.1828 0.4334 3212903 TimTec1_005471 CN(C)c1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I16 compound treatment 2.8718 3.0 1.22 4.3665 4.42 1.6 0.536121673 0.54932323363097 0.551350262291501 1.9448 0.9331 1444311 TimTec1_005472 COC(=O)c1ccc(OC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I17 compound treatment 1.7245 1.85 1.05 1.3347 1.39 1.11 2.882681564 2.89588312463097 1.54475234234183 2.1367 0.9843 3212904 TimTec1_005473 CSc1c(CC(=O)Nc2ccccc2)n(Cc3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I18 compound treatment 1.5828 1.71 1.02 2.0228 2.07 1.29 1.576335878 1.58953743863097 1.25232788437082 2.0593 0.9949 3086235 TimTec1_005474 Fc1ccc(/C=N/c2nnc3[nH]cnn23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I19 compound treatment 0.1778 0.302 0.23 -0.2311 -0.181 -0.17 0.229411765 0.24261332563097 0.243508580254063 0.1772 0.4726 3212905 TimTec1_005475 CC(C)(C)c1ccc(cc1)c2nc3ccccc3s2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I20 compound treatment 0.8649 0.99 0.76 0.4074 0.458 0.42 0.416666667 0.42986822763097 0.431454461681003 0.9298 0.961 3086300 TimTec1_005476 CCC1(C)OC(=O)N(C1=C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I21 compound treatment 0.1563 0.281 0.21 0.679 0.729 0.68 -0.648275862 -0.63507430136903 -0.637417755517025 0.1456 0.1528 3086302 TimTec1_005477 COCc1cc(C)nc2snc(Br)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I22 compound treatment -0.043 0.0816 0.06 0.4558 0.506 0.47 0.581632653 0.59483421363097 0.597029179955851 0.6512 0.8551 3212906 TimTec1_005478 Cc1cc(C)c2c(N)c(sc2n1)C(=O)OC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I23 mock treatment 1.0862 1.21 0.89 0.805 0.855 0.79 1.396039604 1.40924116463097 1.18983978342169 1.6565 0.9846 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 I24 mock treatment 0.2907 0.415 0.32 0.3163 0.367 0.34 0.261538462 0.27474002263097 0.275753826282396 0.5382 0.9964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J01 compound treatment 1.4433 1.57 0.99 1.9158 1.97 1.27 1.674846626 1.68804818663097 1.28322717986643 2.0446 0.9934 1654696 TimTec1_005479 CC(C)C1N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J02 compound treatment -0.7634 -0.639 -0.49 -1.0482 -0.998 -0.92 0.067708333 0.0809098936309696 0.0812084549574704 -0.768 -0.7329 3086304 TimTec1_005480 FC(F)(F)COc1nc(nc(n1)N2CCN(CC2)c3ccccc3)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J03 compound treatment 0.9222 1.05 0.8 1.2393 1.29 1.07 0.443548387 0.45674994763097 0.458435376496639 1.3446 0.9516 1724083 TimTec1_005481 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J04 compound treatment -1.442 -1.32 -1.01 -2.755 -2.7 -2.5 -1.624242424 -1.61104086336903 -1.6169856801971 -2.9599 -0.9408 3086306 TimTec1_005482 CCCCc1c(C)c2ccc(OCC=C)cc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J05 compound treatment -1.9224 -1.8 -1.37 -2.2061 -2.16 -2.0 -1.826666667 -1.81346510636903 -1.82015687820833 -2.9954 -0.9886 3212907 TimTec1_005483 COC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J06 compound treatment -1.6911 -1.57 -1.2 -1.878 -1.83 -1.69 -0.957894737 -0.944693176369031 -0.948179138779998 -2.2146 -0.9719 3086308 TimTec1_005484 Brc1cc2OCOc2cc1/C=N/c3c(nc4ccccn34)c5ccco5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J07 compound treatment -1.4609 -1.34 -1.02 -1.5913 -1.54 -1.43 -1.975409836 -1.96220827536903 -1.96944891652272 -2.5496 -0.9668 3212908 TimTec1_005485 Clc1ccc(Oc2ccc(/N=C/c3ccc(I)o3)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J08 compound treatment -0.391 -0.266 -0.2 -0.46 -0.41 -0.38 -0.059760956 -0.0465593953690304 -0.0467312017355775 -0.3633 -0.8393 3212909 TimTec1_005486 CC(=O)NC1=NC(=O)/C(=C\c2ccc(C)cc2)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J09 compound treatment -0.201 -0.0764 -0.06 -0.1332 -0.0829 -0.08 -0.457286432 -0.44408487136903 -0.445723565505493 -0.3353 -0.7353 3086311 TimTec1_005487 CCn1c2ccccc2c3cc(/C=N/c4ccc(Cl)cc4)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J10 compound treatment 0.2 0.325 0.25 0.1066 0.157 0.15 0.033018868 0.0462204286309696 0.0463909841942538 0.2537 0.8721 1618704 TimTec1_005488 Cc1cc(=O)oc2c(C)c(O)c(CC=C)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J11 compound treatment -0.6346 -0.51 -0.39 0.3668 0.417 0.39 0.6125 0.62570156063097 0.628010428923241 0.3609 0.4329 1654232 TimTec1_005489 CN(CP(=O)(O)CN1CCOCC1)S(=O)(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J12 compound treatment -0.4822 -0.358 -0.27 0.6973 0.748 0.69 0.830188679 0.84339023963097 0.846502389423806 0.7309 0.6485 3212910 TimTec1_005490 Clc1ccc(cc1)N2C(=C)C3(CCCCC3)OC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J13 compound treatment 4.9444 5.07 1.37 1.7537 1.8 1.23 2.385 2.39820156063097 1.45727174040753 2.3441 0.9976 3212911 TimTec1_005491 OCCn/1c(cs\c1=N/c2ccccc2)c3cccc(c3)N4C(=O)c5ccccc5C4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J14 compound treatment -0.223 -0.0984 -0.08 -0.6186 -0.568 -0.53 -0.228571429 -0.21536986836903 -0.216164593348918 -0.4719 -0.8225 3086315 TimTec1_005492 OCCn/1c(cs\c1=N/c2cccc(c2)C(F)(F)F)c3ccc(cc3)S(=O)(=O)N4CCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J15 compound treatment 1.3736 1.5 0.97 1.5146 1.56 1.16 1.259259259 1.27246081963097 1.13641113450528 1.8885 0.9969 1655602 TimTec1_005493 CCOC(=O)C(Cc1ccc(NC(=O)c2ccccc2)cc1)N3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J16 compound treatment 0.5661 0.691 0.53 0.9 0.95 0.88 0.585034014 0.59823557463097 0.600443092138487 1.159 0.9752 1386199 TimTec1_005494 CC1(C)OC(=O)N(CCCC(=O)O)C1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J17 compound treatment -0.3784 -0.254 -0.19 0.6388 0.689 0.64 0.544776119 0.55797767963097 0.560036643605737 0.5799 0.666 1068676 TimTec1_005495 Cc1ccc(cc1)S(=O)(=O)C=C(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J18 compound treatment 1.4566 1.58 0.99 0.52 0.57 0.53 1.244186047 1.25738760763097 1.13016024317841 1.5296 0.9601 3086318 TimTec1_005496 CCOC(=O)C1=C(NC(=S)NC1c2cccc(OC)c2O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J19 compound treatment 0.936 1.06 0.81 1.0088 1.06 0.98 1.469656992 1.48285855263097 1.21635568732305 1.7334 0.9864 1433302 TimTec1_005497 COc1cccc(c1)c2nn(CN3CCCC3)c(=S)n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J20 compound treatment 1.7945 1.92 1.06 2.008 2.06 1.29 0.775 0.78820156063097 0.791110061593352 1.8163 0.9815 3212912 TimTec1_005498 COc1ccc(CN(C2CC(=O)N(C2=O)c3ccccc3)C(=O)/C=C/C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J21 compound treatment -3.0669 -2.94 -2.25 -1.274 -1.22 -1.13 -1.228723404 -1.21552184336903 -1.22000717634453 -2.6549 -0.9498 3086320 TimTec1_005499 CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc4CCCc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J22 compound treatment 0.9389 1.06 0.81 1.5231 1.57 1.17 1.427586207 1.44078776763097 1.2013815521662 1.8357 0.9865 3212913 TimTec1_005500 CCOc1cc(/C=c/2\sc3nc4c(C)c(C)ccc4n3c2=O)cc(Cl)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J23 mock treatment 0.2781 0.403 0.31 0.038 0.0883 0.08 0.014388489 0.0275900496309696 0.0276918582163772 0.2406 0.7538 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 J24 mock treatment 0.7607 0.885 0.68 0.6195 0.67 0.62 0.509881423 0.52308298363097 0.525013184530444 1.0513 0.9948 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K01 compound treatment 0.1131 0.238 0.18 -0.546 -0.496 -0.46 0.117318436 0.13051999663097 0.131001621579171 -0.0846 -0.1657 1526103 TimTec1_005501 CC(=O)Oc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K02 compound treatment 0.9622 1.09 0.83 1.9364 1.99 1.27 6.029411765 6.04261332563097 1.83470888484406 2.2742 0.9543 1186869 TimTec1_005502 COc1ccccc1C(=O)Nc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K03 compound treatment 2.0794 2.2 1.11 2.9747 3.03 1.46 2.785185185 2.79838674563097 1.52922736139825 2.3667 0.9913 3212914 TimTec1_005503 O=C(NC(=S)NC1CCCC1)/C=C/c2ccc3OCOc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K04 compound treatment 1.2578 1.38 0.94 1.0287 1.08 0.99 1.244047619 1.25724917963097 1.13010248101509 1.7638 0.9968 3086394 TimTec1_005504 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K05 compound treatment 0.2487 0.373 0.28 0.0732 0.123 0.11 -0.343478261 -0.33027670036903 -0.331495436982679 0.0391 0.0866 1131736 TimTec1_005505 COc1ccc(cc1OC)c2c(C)nn(c2NC(=O)C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K06 compound treatment 0.3382 0.463 0.35 0.2581 0.308 0.29 0.318435754 0.33163731463097 0.332861071975467 0.5609 0.9962 1007406 TimTec1_005506 COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K07 compound treatment 0.5909 0.716 0.55 0.5908 0.641 0.59 0.275362319 0.28856387963097 0.289628693967221 0.8252 0.9629 3212915 TimTec1_005507 Clc1ccccc1C(=O)N=C2NCCCCCN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K08 compound treatment -1.2565 -1.13 -0.86 0.8685 0.919 0.85 0.698324022 0.71152558263097 0.714151145615374 0.4049 0.2877 1323784 TimTec1_005508 Cc1cccc(c1)S(=O)(=O)N2CCSC2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K09 compound treatment -0.2066 -0.0819 -0.06 -1.8333 -1.78 -1.65 0.402116402 0.41531796263097 0.416850505516371 -0.7486 -0.4394 1116167 TimTec1_005509 Cn1c(=O)n(C)c2nc(Br)n(CC(=O)c3ccccc3)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K10 compound treatment 1.6102 1.73 1.03 1.2886 1.34 1.09 0.067307692 0.0805092526309696 0.0808063355732699 1.2683 0.8461 1464973 TimTec1_005510 OC(=O)c1cc(c2ccccc2)c(cn1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K11 compound treatment 1.3219 1.45 0.96 2.1825 2.23 1.33 1.88372093 1.89692249063097 1.34239475098271 2.0938 0.9893 3212916 TimTec1_005511 Cc1ccc2nc(Nc3ccc(Cl)cc3)c(/C=N/O)c(=O)n2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K12 compound treatment -2.9201 -2.8 -2.13 -2.5952 -2.54 -2.36 -2.286713287 -2.27351172636903 -2.28190109195065 -3.9096 -0.9992 3086399 TimTec1_005512 Cc1cccc2nc3/C(=N\c4ccccc4)/c5ccccc5-c3nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K13 compound treatment 0.2771 0.402 0.31 0.3841 0.434 0.4 0.174358974 0.18756053463097 0.188252641856744 0.518 0.9597 1486848 TimTec1_005513 CCCc1cc2c(=O)c(coc2cc1O)c3nc4ccccc4n3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K14 compound treatment 0.0621 0.187 0.14 -0.0259 0.0245 0.02 0.030864198 0.0440657586309696 0.0442283633602519 0.1209 0.801 3086401 TimTec1_005514 CSc1cccc2c(SC)cccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K15 compound treatment -0.7478 -0.623 -0.48 -2.2566 -2.21 -2.04 -0.628571429 -0.61536986836903 -0.617640612229192 -1.8107 -0.8281 3212917 TimTec1_005515 C(N1CCN(CC1)/N=C/c2ccncc2)c3cccc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K16 compound treatment 0.0081 0.133 0.1 -2.0952 -2.04 -1.89 -0.6625 -0.64929843936903 -0.651694381257634 -1.411 -0.7037 3086404 TimTec1_005516 O=c1/c(=C/C=C/c2ccccc2)/sc3nc4ccccc4n13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K17 compound treatment -2.2608 -2.14 -1.63 -2.4344 -2.38 -2.21 -2.170028818 -2.15682725736903 -2.16478605175245 -3.4655 -0.9915 1919931 TimTec1_005517 Sc1nnc(o1)C2(CCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K18 compound treatment -0.8565 -0.732 -0.56 -0.7283 -0.678 -0.63 -0.826666667 -0.81346510636903 -0.816466831007643 -1.1563 -0.9869 3212918 TimTec1_005518 Cc1ccc(cc1)C2=C/C(=C/c3c(O)ccc4ccccc34)/C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K19 compound treatment 0.9066 1.03 0.79 0.7926 0.843 0.78 0.541353383 0.55455494363097 0.556601277548342 1.2263 0.9888 3086406 TimTec1_005519 COc1ccc(cc1)N2C(=O)CC(S/C(=N/c3ccccc3)/N)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K20 compound treatment 0.3079 0.433 0.33 0.3839 0.434 0.4 0.884848485 0.89805004563097 0.901363892687926 0.9431 0.9062 3212919 TimTec1_005520 COc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)oc4ccccc43)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K21 compound treatment 0.3073 0.432 0.33 -0.7816 -0.731 -0.68 -0.066326531 -0.0531249703690304 -0.0533210040172272 -0.2314 -0.3065 3086408 TimTec1_005521 Cc1ccccc1C2C(=C(N)SC(=C2C#N)N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K22 compound treatment 1.246 1.37 0.94 0.6296 0.68 0.63 0.316964286 0.33016584663097 0.331384174189092 1.0952 0.9316 3212920 TimTec1_005522 COc1ccc(cc1)C(=O)[C@@H]2[C@@H](c3ccccc3F)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K23 mock treatment 0.4453 0.57 0.43 -0.0602 -0.00984 -0.01 -0.051094891 -0.0378933303690304 -0.0380331585466833 0.2239 0.5127 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 K24 mock treatment 0.5343 0.659 0.5 0.2953 0.346 0.32 0.25 0.26320156063097 0.264172786812992 0.6276 0.9626 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L01 compound treatment -2.0215 -1.9 -1.45 -1.7882 -1.74 -1.61 -1.303191489 -1.28998992836903 -1.29475005209312 -2.5123 -0.9961 3212921 TimTec1_005523 Oc1ccc(Br)cc1/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L02 compound treatment -1.5437 -1.42 -1.08 -1.2217 -1.17 -1.08 -1.360946746 -1.34774518536903 -1.35271842871754 -2.0324 -0.9942 3086411 TimTec1_005524 Fc1cccc(c1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L03 compound treatment 0.0 0.125 0.1 -0.6298 -0.579 -0.54 -1.448648649 -1.43544708836903 -1.4407439558792 -1.0867 -0.7055 3086413 TimTec1_005525 NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L04 compound treatment -0.2684 -0.144 -0.11 -0.2667 -0.216 -0.2 -0.2 -0.18679843936903 -0.187487734427317 -0.2873 -0.9721 1682053 TimTec1_005526 Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L05 compound treatment 1.5398 1.66 1.01 1.0118 1.06 0.98 1.735426009 1.74862756963097 1.30122634728342 1.8994 0.9913 1536268 TimTec1_005527 Cc1ccc(cc1)N2C(=C(C#N)C(C3=C2CC(C)(C)CC3=O)c4ccccc4)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L06 compound treatment -0.3936 -0.269 -0.21 -0.1574 -0.107 -0.1 -0.00729927 0.0059022906309696 0.00592407036199005 -0.1723 -0.7558 3211217 TimTec1_005528 CC1(C)NN1CCCN2NC2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L07 compound treatment 2.1239 2.25 1.12 0.9833 1.03 0.96 0.601226994 0.61442855463097 0.616695824999007 1.556 0.9737 1273515 TimTec1_005529 OC(=O)c1cc(Cl)c(Cl)cc1C(=O)Nc2ccc(Oc3ccccc3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L08 compound treatment -1.4245 -1.3 -0.99 -0.6375 -0.587 -0.54 -1.832432432 -1.81923087136903 -1.82594391915333 -1.9408 -0.9036 1548568 TimTec1_005530 C=CCNC(=O)C1CC1(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L09 compound treatment -3.5112 -3.39 -2.58 -4.8251 -4.77 -4.42 -5.261261261 -5.24805970036903 -5.26742528837541 -7.0858 -0.9645 3211218 TimTec1_005531 Cc1ccc2nc(sc2c1)c3ccc(/N=C\c4ccc[nH]4)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L10 compound treatment 0.9658 1.09 0.83 1.2398 1.29 1.07 0.775 0.78820156063097 0.791110061593352 1.5559 0.9906 1209920 TimTec1_005532 OCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L11 compound treatment -1.1047 -0.98 -0.75 -1.2778 -1.23 -1.14 -0.273356401 -0.26015484036903 -0.261114824009479 -1.2388 -0.8941 1148781 TimTec1_005533 CCN(CC)C(=O)c1ccc(o1)C(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L12 compound treatment -1.2615 -1.14 -0.87 -1.0097 -0.959 -0.89 -1.285714286 -1.27251272536903 -1.27720835738912 -1.7512 -0.9831 3211219 TimTec1_005534 CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L13 compound treatment 0.1114 0.236 0.18 0.2994 0.35 0.32 0.384920635 0.39812219563097 0.399591285324489 0.5216 0.9572 1175161 TimTec1_005535 O=P(CCN1CCOCC1)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L14 compound treatment -0.1771 -0.0524 -0.04 -0.1159 -0.0656 -0.06 -0.401826484 -0.38862492336903 -0.390058967679625 -0.2834 -0.7142 3086492 TimTec1_005536 OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L15 compound treatment 0.0254 0.15 0.11 1.3287 1.38 1.1 0.623115578 0.63631713863097 0.638665178907123 1.0721 0.8373 3211220 TimTec1_005537 CCOC(=O)CC1=C(C#N)C(C(=C(N)O1)C(=O)OCC)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L16 compound treatment -0.2081 -0.0835 -0.06 0.2331 0.283 0.26 -0.317647059 -0.30444549836903 -0.305568916628049 -0.0617 -0.1512 1174009 TimTec1_005538 CCCSc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L17 compound treatment 0.2811 0.406 0.31 -0.6648 -0.615 -0.57 -0.189320388 -0.17611882736903 -0.176768714154952 -0.2518 -0.375 3211221 TimTec1_005539 COc1cc(/C=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L18 compound treatment 0.4636 0.588 0.45 0.2798 0.33 0.31 0.103559871 0.11676143163097 0.117192286824908 0.5033 0.9059 3211222 TimTec1_005540 CC(=O)N1c2ccccc2C3=NNC(=S)NC13O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L19 compound treatment -1.1038 -0.979 -0.75 -1.6228 -1.57 -1.46 -3.31292517 -3.29972360936903 -3.31189974523682 -3.1842 -0.8619 3086496 TimTec1_005541 COc1cc(/C=N/c2ccc(\N=C\c3ccc(OC(=O)C)c(OC)c3)cc2)ccc1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L20 compound treatment -0.1963 -0.0716 -0.05 -0.331 -0.281 -0.26 -2.725490196 -2.71228863536903 -2.72229710845543 -1.7533 -0.641 3211223 TimTec1_005542 O=C/1N(C2CCCC2)/C(=N\c3ccccc3)/S\C1=C\c4c[nH]c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L21 compound treatment 0.1929 0.318 0.24 0.0842 0.134 0.12 0.056338028 0.0695395886309696 0.0697961929953342 0.2521 0.8963 1270230 TimTec1_005543 COC(=O)C1=C(N)N(C2=C(C1c3ccc(OC)cc3)C(=O)CCC2)c4ccc(C)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L22 compound treatment -1.5 -1.38 -1.05 -2.2152 -2.16 -2.0 -1.462585034 -1.44938347336903 -1.45473176679766 -2.6032 -0.9677 3086498 TimTec1_005544 CC(C)/C=N/N1C(C(C)C)C(C#N)(C#N)C(=C1N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L23 mock treatment 0.5422 0.667 0.51 0.5324 0.583 0.54 0.368983957 0.38218551763097 0.383595800230447 0.8268 0.9902 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 L24 mock treatment 0.593 0.718 0.55 0.4725 0.523 0.48 -0.265151515 -0.25194995436903 -0.252879661592863 0.4497 0.5814 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M01 compound treatment 1.2837 1.41 0.95 0.8043 0.855 0.79 0.473170732 0.48637229263097 0.488167029347884 1.2852 0.9686 1414805 TimTec1_005545 CC(NC(=O)OCc1ccccc1)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M02 compound treatment 2.7713 2.9 1.21 2.85 2.9 1.44 2.074534161 2.08773572163097 1.39007657935587 2.3304 0.9973 3086501 TimTec1_005546 CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(=C(C#N)C1c3ccc(F)cc3)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M03 compound treatment -0.8745 -0.75 -0.57 -0.8855 -0.835 -0.77 -0.841059603 -0.82785804236903 -0.83091287762084 -1.2566 -0.9885 1514197 TimTec1_005547 Cc1cccc(NCN2C(=O)CSC2=O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M04 compound treatment 0.3846 0.509 0.39 -0.2197 -0.169 -0.16 -0.615853659 -0.60265209836903 -0.604875913057605 -0.2154 -0.2927 1084346 TimTec1_005548 CCOC(=O)Cc1nc2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M05 compound treatment 2.4203 2.54 1.16 1.5233 1.57 1.17 3.185483871 3.19868543163097 1.58886951850173 2.2631 0.9885 1367503 TimTec1_005549 CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M06 compound treatment 1.6422 1.77 1.03 1.5776 1.63 1.18 1.313333333 1.32653489363097 1.15822225999708 1.948 0.9983 1003422 TimTec1_005550 CC(=O)Oc1ccc(cc1)C(=O)c2ccc(OC(=O)C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M07 compound treatment 1.1126 1.24 0.9 1.7205 1.77 1.22 1.233333333 1.24653489363097 1.12561183945715 1.8726 0.9921 3085493 TimTec1_005551 CC1=C(N(N/C(=N\CC=C)/S1)c2ccc3OCCOc3c2)C(=O)Nc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M08 compound treatment 1.596 1.72 1.02 1.7219 1.77 1.22 1.034246575 1.04744813563097 1.03432222149047 1.8937 0.9965 1442839 TimTec1_005552 OCCN1CCN(CC1)C(=O)Nc2cccc(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M09 compound treatment 0.7102 0.835 0.64 0.9755 1.03 0.95 -0.900584795 -0.88738323436903 -0.89065772038895 0.402 0.2773 1468923 TimTec1_005553 CCOC(=O)c1c(N)cc2[nH]c(=S)[nH]c(=O)c2c1c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M10 compound treatment -0.4093 -0.285 -0.22 0.3959 0.446 0.41 0.464435146 0.47763670663097 0.479399208623218 0.39 0.5828 3085496 TimTec1_005554 Cc1ccccc1c2nccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M11 compound treatment -0.4942 -0.37 -0.28 0.291 0.341 0.32 0.318181818 0.33138337863097 0.332606198939641 0.2117 0.3931 1298715 TimTec1_005555 CCOC(=O)NS(=O)(=O)c1ccc(C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M12 compound treatment 0.8661 0.991 0.76 0.5149 0.565 0.52 1.3 1.31320156063097 1.15293121636495 1.4043 0.9523 3211224 TimTec1_005556 Cc1ccc-2c(c1)/C(=C/c3ccncc3)/c4cc5ccccc5nc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M13 compound treatment -0.2222 -0.0976 -0.07 0.3841 0.434 0.4 0.141025641 0.15422720163097 0.154796307284618 0.2786 0.637 1313295 TimTec1_005557 Cc1c(OCC(=O)OCc2ccccc2)ccc3c4ccccc4c(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M14 compound treatment 0.6865 0.811 0.62 0.8364 0.887 0.82 1.033149171 1.04635073163097 1.03377360317024 1.4283 0.9796 1489666 TimTec1_005558 COC(=O)C(C)N(C(=O)c1c(F)cccc1F)c2c(C)cccc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M15 compound treatment 1.4542 1.58 0.99 1.5513 1.6 1.18 0.888888889 0.90209044963097 0.905419205969396 1.773 0.994 1632514 TimTec1_005559 Clc1ccccc1N2C(=O)CC(Nc3ccccc3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M16 compound treatment 1.8429 1.97 1.07 -0.6822 -0.632 -0.59 4.868217054 4.88141861463097 1.75935776613755 1.2975 0.6057 3085499 TimTec1_005560 CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M17 compound treatment 0.7032 0.828 0.63 0.2857 0.336 0.31 0.817610063 0.83081162363097 0.833877357737047 1.0258 0.9399 3211225 TimTec1_005561 CC1(C)OC(=O)N(Cc2ccccc2)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M18 compound treatment 1.6196 1.74 1.03 2.3284 2.38 1.36 2.0 2.01320156063097 1.37210035043497 2.1682 0.9921 1242728 TimTec1_005562 Cc1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M19 compound treatment 0.7901 0.915 0.7 0.959 1.01 0.93 1.171974522 1.18517608263097 1.09911489179292 1.5771 0.984 1175444 TimTec1_005563 CCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M20 compound treatment 0.8294 0.954 0.73 0.7659 0.816 0.76 0.830882353 0.84408391363097 0.847198623113608 1.3458 0.9979 1133231 TimTec1_005564 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M21 compound treatment -0.1453 -0.0206 -0.02 0.2808 0.331 0.31 -0.465277778 -0.45207621736903 -0.45374439994943 -0.094 -0.1716 3085503 TimTec1_005565 COc1cc(/C=N/c2c(nc3ccccn23)c4ccc(O)c(OC)c4)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M22 compound treatment 1.0149 1.14 0.86 0.5876 0.638 0.59 0.799065421 0.81226698163097 0.815264285132747 1.3102 0.9879 3211226 TimTec1_005566 CC(=O)N1CC=C2[C@H](C1)[C@@H](c3ccc(F)cc3F)C(C#N)(C#N)C(=C2C#N)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M23 mock treatment 0.1218 0.246 0.19 -0.4961 -0.446 -0.41 -0.649253731 -0.63605217036903 -0.638399232899791 -0.4983 -0.6363 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 M24 mock treatment 0.5285 0.653 0.5 0.0288 0.0792 0.07 0.173913043 0.18711460363097 0.187805065350306 0.4385 0.8156 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N01 compound treatment 1.0608 1.19 0.88 1.1981 1.25 1.06 1.203463203 1.21666476363097 1.11288165409444 1.7597 0.9952 2116249 TimTec1_005567 O=C/1NC(=S)N(C(=O)\C1=C\c2c[nH]c3ccccc23)c4cccc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N02 compound treatment -2.3244 -2.2 -1.68 -3.2466 -3.2 -2.96 -1.973799127 -1.96059756636903 -1.96783226393048 -3.814 -0.9703 1630568 TimTec1_005568 CC(=Cc1c(O)nc2ccccn2c1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N03 compound treatment 0.6903 0.815 0.62 -0.0854 -0.0351 -0.03 0.895705521 0.90890708163097 0.912260991663226 0.867 0.7849 1455275 TimTec1_005569 CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c3nc4ccccc4cc31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N04 compound treatment 0.4187 0.543 0.41 2.1119 2.16 1.31 0.887323944 0.90052550463097 0.90384848624848 1.5193 0.9224 1423540 TimTec1_005570 CCNC(=O)C1CN(C(=O)C1)c2ccc(C)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N05 compound treatment -1.4728 -1.35 -1.03 -0.5876 -0.537 -0.5 -0.362962963 -0.34976140236903 -0.35105203845275 -1.0839 -0.9067 3211227 TimTec1_005571 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N06 compound treatment 1.657 1.78 1.04 1.2146 1.26 1.06 1.150753769 1.16395532963097 1.08962903432893 1.8407 0.9998 3085508 TimTec1_005572 CCOC(=O)Cn/1c(cs\c1=N/c2ccc(F)cc2)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N07 compound treatment -0.1679 -0.0432 -0.03 -0.0759 -0.0255 -0.02 0.444660194 0.45786175463097 0.459551286116947 0.2326 0.5042 3211228 TimTec1_005573 S=c1[nH]nc([nH]1)C2CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N08 compound treatment 0.7509 0.876 0.67 3.314 3.36 1.5 0.532258065 0.54545962563097 0.547472397395616 1.5667 0.906 1670836 TimTec1_005574 COc1ccc2C(=O)C(CCc2c1C)C3(O)C(=O)N(C)c4ccccc43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N09 compound treatment -1.3547 -1.23 -0.94 -1.8279 -1.78 -1.65 -1.748571429 -1.73536986836903 -1.74177346509396 -2.4978 -0.9705 2116264 TimTec1_005575 Cc1[nH]c2ccccc2c1/C=N/c3ccc(\N=C\c4c(C)[nH]c5ccccc45)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N10 compound treatment 0.8912 1.02 0.78 3.1143 3.16 1.47 3.552845528 3.56604708863097 1.63539627054348 2.2428 0.9609 1703166 TimTec1_005576 Cn1c(SCC(=O)N2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N11 compound treatment 0.4292 0.554 0.42 -0.0952 -0.0449 -0.04 -0.512820513 -0.49961895236903 -0.50146256988563 -0.0695 -0.1058 3211229 TimTec1_005577 COc1ccc(cc1)n2nc(C#N)c(N)c(C#N)c2=N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N12 compound treatment 2.0132 2.14 1.1 1.4545 1.5 1.15 1.555555556 1.56875711663097 1.2455346550784 2.0174 0.9987 3085531 TimTec1_005578 O=C(Cn1nnc2ccccc12)C3CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N13 compound treatment -1.5456 -1.42 -1.08 -2.6117 -2.56 -2.37 -2.745192308 -2.73199074736903 -2.74207192217866 -3.5785 -0.9457 1157884 TimTec1_005579 Cc1ccc(cc1C)c2csc(Nc3ccc4OCOc4c3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N14 compound treatment 2.4742 2.6 1.17 2.4472 2.5 1.38 1.462585034 1.47578659463097 1.21387112649458 2.1716 0.9975 1380401 TimTec1_005580 CCOc1ccc(cc1)N2C(=O)CC(N(Cc3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N15 compound treatment 1.29 1.41 0.95 1.1637 1.21 1.04 0.416058394 0.42925995463097 0.430843944124922 1.3981 0.9487 3085535 TimTec1_005581 OC(=O)CN1C(=O)/C(=C\c2ccsc2)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N16 compound treatment 0.063 0.188 0.14 -1.4378 -1.39 -1.28 0.094202899 0.10740445963097 0.107800787156572 -0.5969 -0.4601 3211425 TimTec1_005582 Oc1ccccc1/C=N/c2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N17 compound treatment 0.0338 0.158 0.12 0.586 0.636 0.59 0.103448276 0.11664983663097 0.11708028003409 0.4776 0.7794 1583377 TimTec1_005583 CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N18 compound treatment 2.8706 3.0 1.22 2.5763 2.63 1.4 2.277108434 2.29030999463097 1.4352122644048 2.3389 0.9976 1137144 TimTec1_005584 Nc1nnc(CCN2CCCCC2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N19 compound treatment 2.1706 2.3 1.13 2.3621 2.41 1.36 1.820175439 1.83337699963097 1.32523191827435 2.2025 0.9968 3211426 TimTec1_005585 CC1=C(C(NC(=O)N1)c2ccc3OCOc3c2)C(=O)OCC(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N20 compound treatment 0.5222 0.647 0.49 1.0093 1.06 0.98 0.155440415 0.16864197563097 0.169264272481065 0.9467 0.8548 3211427 TimTec1_005586 COc1cc(/C=C\2/S/C(=N/Cc3ccccc3)/N(Cc4ccccc4)C2=O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N21 compound treatment 0.354 0.479 0.37 -1.0305 -0.98 -0.91 -0.756521739 -0.74332017836903 -0.746063064912435 -0.7439 -0.6046 3085538 TimTec1_005587 Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N22 compound treatment 2.2443 2.37 1.14 3.3094 3.36 1.5 2.407692308 2.42089386863097 1.46175253482465 2.3665 0.9931 1176605 TimTec1_005588 Fc1ccc(cc1)c2nc3c([nH]2)c4ccccc4c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N23 mock treatment 0.2625 0.387 0.3 0.1651 0.215 0.2 0.237529691 0.25073125163097 0.251656461784175 0.431 0.9878 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 N24 mock treatment 1.0984 1.22 0.89 0.4514 0.502 0.46 0.549382716 0.56258427663097 0.564660239166102 1.1088 0.9618 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O01 compound treatment 0.1609 0.286 0.22 0.0766 0.127 0.12 -0.150326797 -0.13712523636903 -0.137631234963637 0.1142 0.4031 1527225 TimTec1_005589 CCc1cc2c(=O)c(c3nc4ccccc4[nH]3)c(C)oc2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O02 compound treatment 2.3287 2.45 1.15 1.1424 1.19 1.03 1.744186047 1.75738760763097 1.30376962630493 2.0146 0.9955 3085541 TimTec1_005590 NC1=C(C#N)C2=CCSC[C@H]2[C@H](c3cccc(Cl)c3)C1(C#N)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O03 compound treatment 1.4974 1.62 1.0 1.2618 1.31 1.08 1.37037037 1.38357193063097 1.18024211053272 1.8828 0.9977 1190084 TimTec1_005591 CCOc1ccccc1C(=O)NCCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O04 compound treatment 0.1331 0.258 0.2 0.625 0.675 0.63 0.171122995 0.18432455563097 0.185004721941493 0.5814 0.8536 1047189 TimTec1_005592 Clc1ccc(cc1)S(=O)(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O05 compound treatment 3.1471 3.27 1.25 2.6559 2.71 1.41 3.05907173 3.07227329063097 1.57115791054389 2.4409 0.9956 3211428 TimTec1_005593 CC(C)(C)OC(=O)C1CCC(CN1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O06 compound treatment 0.2743 0.399 0.3 0.5562 0.606 0.56 0.466666667 0.47986822763097 0.481638964041038 0.7781 0.9726 1652072 TimTec1_005594 COC(=O)C1C(C(C(=O)OC)C(C)(O)CC1=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O07 compound treatment -1.4971 -1.37 -1.05 -0.4316 -0.381 -0.35 -2.081395349 -2.06819378836903 -2.07582552106828 -2.007 -0.8534 3211429 TimTec1_005595 Clc1cccc(NC(=O)N=C2NCCCCCN2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O08 compound treatment 0.4881 0.613 0.47 1.9038 1.95 1.27 1.622340426 1.63554198663097 1.26701947112833 1.7332 0.9358 1649723 TimTec1_005596 CC(C)CN1C(=O)N(C(n2oc(=O)n(c3ccccc3)c2=O)C1(C)C)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O09 compound treatment 2.0941 2.22 1.12 1.4176 1.47 1.13 1.328431373 1.34163293363097 1.16414677742453 1.9712 0.9998 1511407 TimTec1_005597 CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O10 compound treatment 0.0179 0.143 0.11 0.178 0.228 0.21 0.306122449 0.31932400963097 0.32050233029882 0.3699 0.927 3085546 TimTec1_005598 Cc1ccccc1c2ccc3cccc(C)c3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O11 compound treatment -1.7207 -1.6 -1.22 -1.2778 -1.23 -1.14 -1.482758621 -1.46955706036903 -1.47497979528589 -2.211 -0.9937 3211430 TimTec1_005599 S(c1nnc[nH]1)c2nc3ccccc3nc2Sc4nnc[nH]4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O12 compound treatment -2.8144 -2.69 -2.05 -1.0819 -1.03 -0.96 -1.314285714 -1.30108415336903 -1.30588521530703 -2.4905 -0.9529 1067246 TimTec1_005600 COc1ccc(C)c2C(=O)CCCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O13 compound treatment 0.1124 0.237 0.18 0.0314 0.0817 0.08 0.161073826 0.17427538663097 0.174918471033556 0.2491 0.9481 1520144 TimTec1_005601 CC(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O14 compound treatment -0.0637 0.0609 0.05 -0.6269 -0.577 -0.53 -0.016129032 -0.0029274713690304 -0.00293827387656078 -0.2831 -0.5283 1641803 TimTec1_005602 Clc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O15 compound treatment 2.6752 2.8 1.2 1.0766 1.13 1.01 2.532894737 2.54609629763097 1.48555038112807 2.1295 0.9874 3211431 TimTec1_005603 OC1=C(C#N)[C@@H]([C@H](C(=O)N1CCc2ccccc2)[n+]3ccccc3)c4ccc(Cl)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O16 compound treatment 0.1333 0.258 0.2 -0.1221 -0.0718 -0.07 0.114583333 0.12778489363097 0.128256425920003 0.1493 0.6116 1578376 TimTec1_005604 Cc1cc(=O)oc2cc(OC(=O)c3cc4ccccc4o3)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O17 compound treatment 0.8854 1.01 0.77 0.7534 0.804 0.74 0.211180124 0.22438168463097 0.225209663638227 1.0047 0.9177 3211432 TimTec1_005605 CCc1nc(SC/C=C/c2ccccc2)c(C#N)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O18 compound treatment -0.0326 0.0921 0.07 3.2849 3.34 1.49 1.14229249 1.15549405063097 1.0857987305552 1.5304 0.8278 1218415 TimTec1_005606 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(OCC(=O)N3CCCCC3)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O19 compound treatment -0.3476 -0.223 -0.17 0.3289 0.379 0.35 -0.047945205 -0.0347436443690304 -0.034871850056676 0.0844 0.2153 1784221 TimTec1_005607 CCc1oc2ccccc2c1C(=O)CCN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O20 compound treatment -0.1804 -0.0557 -0.04 0.6377 0.688 0.64 0.910447761 0.92364932163097 0.92705763122467 0.8785 0.7804 3085555 TimTec1_005608 Cc1c(Cl)cccc1NC2=NS(=O)(=O)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O21 compound treatment 1.6393 1.76 1.03 1.3644 1.41 1.12 1.695652174 1.70885373463097 1.28949128705879 1.985 0.9957 1638741 TimTec1_005609 CC(C)NC(=O)C1CN(CCN1S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O22 compound treatment 0.3992 0.524 0.4 0.1404 0.191 0.18 0.196202532 0.20940409263097 0.210176803616795 0.4541 0.9364 3211433 TimTec1_005610 COc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O23 mock treatment 0.2956 0.42 0.32 0.1575 0.208 0.19 0.167832168 0.18103372863097 0.181701751634534 0.4012 0.9648 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 O24 mock treatment 0.6329 0.757 0.58 0.4766 0.527 0.49 0.36744186 0.38064342063097 0.382048012819729 0.836 0.9865 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P01 compound treatment -0.1215 0.00312 0.0 0.4012 0.452 0.42 0.264150943 0.27735250363097 0.278375947460596 0.4035 0.8033 3085557 TimTec1_005611 Oc1ccc(Br)cc1/C=N/CC2CCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P02 compound treatment 2.1532 2.28 1.13 0.6185 0.669 0.62 0.151351351 0.16455291163097 0.165160119641898 1.1028 0.8513 1175377 TimTec1_005612 Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P03 compound treatment 0.0974 0.222 0.17 0.5797 0.63 0.58 0.826347305 0.83954886563097 0.84264684057243 0.9212 0.8867 3211434 TimTec1_005613 Cc1ccccc1c2nnc3-c4ccccc4CC(C)(C)n23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P04 compound treatment -0.1341 -0.00943 -0.01 -0.4351 -0.385 -0.36 -0.433333333 -0.42013177236903 -0.42168207843958 -0.4533 -0.8211 1673398 TimTec1_005614 CCCC1C(C2c3ccccc3C1c4ccccc24)C(=O)Nc5ccccc5OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P05 compound treatment 0.5683 0.693 0.53 0.2893 0.34 0.31 -0.109665428 -0.0964638673690304 -0.0968198235927829 0.431 0.692 1642050 TimTec1_005615 N#Cc1ccc(cc1C#N)n2nnc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P06 compound treatment 2.7761 2.9 1.21 0.7897 0.84 0.78 1.232394366 1.24559592663097 1.12521641439677 1.7961 0.9842 1492547 TimTec1_005616 CC1(C)CC(=O)c2cc(c3ccc(Br)cc3)n(CC(=O)O)c2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P07 compound treatment 1.7241 1.85 1.05 0.5745 0.625 0.58 1.110344828 1.12354638863097 1.07108254815657 1.5587 0.9695 3085561 TimTec1_005617 Oc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P08 compound treatment 0.5765 0.701 0.54 -0.2851 -0.235 -0.22 -0.691428571 -0.67822701036903 -0.680729700050072 -0.2097 -0.2349 3211435 TimTec1_005618 CCOc1ccc2ccccc2c1/C=C/3\C(=O)NC(=S)N(C3=O)c4cccc(Cl)c4Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P09 compound treatment 0.9738 1.1 0.84 0.2849 0.335 0.31 -0.517766497 -0.50456493636903 -0.506426804800043 0.3708 0.3609 3085562 TimTec1_005619 COc1cccc(c1)c2nnc(SCC(=O)NCCOc3ccccc3)n2c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P10 compound treatment -1.2769 -1.15 -0.88 -0.7024 -0.652 -0.6 -0.696969697 -0.68376813636903 -0.686291273066557 -1.2525 -0.9875 3211436 TimTec1_005620 Cn1cnnc1SCN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P11 compound treatment 1.4649 1.59 0.99 0.0229 0.0732 0.07 0.086757991 0.0999595516309696 0.100328407094647 0.6705 0.6701 1443624 TimTec1_005621 CCOP(=O)(C)C1(CC1)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P12 compound treatment 2.5286 2.65 1.18 2.2963 2.35 1.35 1.275590551 1.28879211163097 1.14309825557992 2.1192 0.9973 1354424 TimTec1_005622 CCN(CC)C(=O)C1(CC1)P(=O)(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P13 compound treatment 2.2819 2.41 1.14 1.8848 1.94 1.26 1.861111111 1.87431267163097 1.33636685087477 2.1618 0.998 1466364 TimTec1_005623 COCc1cc(C)c2c(n1)sc3c4nc5ccccc5n4c(C)nc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P14 compound treatment -1.8942 -1.77 -1.35 0.0301 0.0804 0.07 -0.628272251 -0.61507069036903 -0.617340330248251 -1.093 -0.7353 3211437 TimTec1_005624 C=CCN/1C(=O)/C(=C\c2cccs2)/S\C1=N\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P15 compound treatment 2.6651 2.79 1.2 1.2238 1.27 1.07 1.610526316 1.62372787663097 1.26329140480956 2.0347 0.9976 1444037 TimTec1_005625 Nc1nc(CCc2ccccc2)c(C#N)c(N)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P16 compound treatment -1.0884 -0.964 -0.74 -0.6575 -0.607 -0.56 -0.742857143 -0.729655582369031 -0.732348045908216 -1.172 -0.9929 3085567 TimTec1_005626 COc1ccc2NC(=O)/C(=C/3\SC(=S)NC3=O)/c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P17 compound treatment -0.0938 0.0309 0.02 -0.4279 -0.378 -0.35 0.204166667 0.21736822763097 0.218170326650857 -0.0623 -0.1509 1603829 TimTec1_005627 Nc1nc(CSc2nc3ccccc3s2)nc(Nc4ccccc4)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P18 compound treatment 3.3148 3.44 1.26 1.5 1.55 1.16 1.336927224 1.35012878463097 1.16744985167487 2.0721 0.9992 1171831 TimTec1_005628 Cc1ccc(Nc2nc(C)nc3c4ccccc4oc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P19 compound treatment 1.3176 1.44 0.96 0.6619 0.712 0.66 0.402684564 0.41588612463097 0.417420764060968 1.1735 0.9511 1524350 TimTec1_005629 COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P20 compound treatment -2.754 -2.63 -2.01 -3.7304 -3.68 -3.41 -3.078512397 -3.06531083636903 -3.07662197804001 -4.9021 -0.9784 3211438 TimTec1_005630 CCOC(=O)/C=C/c1ccco1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P21 compound treatment 0.5014 0.626 0.48 0.6005 0.651 0.6 0.27756654 0.29076810063097 0.291841048646752 0.7922 0.9632 3211439 TimTec1_005631 CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P22 compound treatment 1.5185 1.64 1.01 1.0148 1.07 0.98 1.11627907 1.12948063063097 1.07384690411793 1.7661 0.9992 3085589 TimTec1_005632 COc1cc(/C=C\2/C(=NN(C2=O)c3ccc(Cl)c(c3)C(=O)O)C)ccc1OCC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P23 mock treatment 1.7904 1.92 1.06 1.5027 1.55 1.16 0.402255639 0.41545719963097 0.416990256307473 1.5245 0.9364 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2078 P24 mock treatment 0.6667 0.791 0.6 0.4511 0.501 0.46 0.157024793 0.17022635363097 0.170854496910669 0.7154 0.9163 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A01 compound treatment -2.1556 -2.03 -1.55 -1.625 -1.57 -1.46 -1.142857143 -1.12965558236903 -1.13382406478849 -2.3912 -0.9917 3211440 TimTec1_005633 CC(=O)n1cc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)c(n1)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A02 compound treatment -2.962 -2.84 -2.17 -2.4444 -2.39 -2.22 -2.0 -1.98679843936903 -1.99412981938855 -3.6813 -0.999 3085592 TimTec1_005634 Cc1nc(N)sc1c2csc(Nc3cccc(Cl)c3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A03 compound treatment -0.0686 0.056 0.04 1.4892 1.54 1.16 0.745192308 0.75839386863097 0.761192377802929 1.1318 0.8171 3211529 TimTec1_005635 CCC(=O)N1N=C(CC1(O)c2ccc(F)cc2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A04 compound treatment 5.3294 5.45 1.39 2.5513 2.6 1.39 1.893491124 1.90669268463097 1.34497327926969 2.3841 0.9999 1419705 TimTec1_005636 CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A05 compound treatment 0.2362 0.361 0.28 0.3371 0.387 0.36 0.471571906 0.48477346663097 0.486562303604478 0.647 0.974 1732858 TimTec1_005637 Fc1ccc2C(=O)N(C3CCCCCCC3)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A06 compound treatment 5.8873 6.01 1.42 1.7717 1.82 1.24 7.476821192 7.49002275263097 1.90351458691165 2.6291 0.9831 3211530 TimTec1_005638 Fc1ccc(cc1)C2Nc3ccc(OC(F)(F)F)cc3C4C=CCC42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A07 compound treatment 0.1963 0.321 0.24 0.4461 0.496 0.46 -0.562043796 -0.54884223536903 -0.550867489123272 0.0888 0.1171 1737054 TimTec1_005639 Nn1c(CO)nc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A08 compound treatment -0.3614 -0.237 -0.18 -0.5055 -0.455 -0.42 0.319727891 0.33292945163097 0.334157977021986 -0.1547 -0.2726 1175030 TimTec1_005640 CC(C)(O)c1cn2ccccc2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A09 compound treatment 0.3476 0.472 0.36 0.0 0.0503 0.05 -0.035211268 -0.0220097073690304 -0.0220909242280954 0.2222 0.6104 1364286 TimTec1_005641 COc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A10 compound treatment -0.3184 -0.194 -0.15 -1.3005 -1.25 -1.16 0.48372093 0.49692249063097 0.49875615807648 -0.4658 -0.367 1357576 TimTec1_005642 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccs3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A11 compound treatment -2.1075 -1.98 -1.51 -0.3448 -0.295 -0.27 0.542857143 0.55605870363097 0.55811058649372 -0.7088 -0.4334 3211531 TimTec1_005643 CNC(=S)N(C)/N=C\1/C(=O)N(Cc2c(Cl)cccc2Cl)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A12 compound treatment -2.142 -2.02 -1.54 -0.4273 -0.377 -0.35 -0.508928571 -0.49572701036903 -0.497556266435947 -1.3776 -0.8323 3085598 TimTec1_005644 CCc1nn2c(C)cc(O)nc2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A13 compound treatment -0.6985 -0.574 -0.44 -0.5872 -0.537 -0.5 -0.635802469 -0.62260090836903 -0.624898335108102 -0.9006 -0.9889 1530862 TimTec1_005645 C1Cc2c(C1)c3c(ccc4ccccc43)nc2c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A14 compound treatment -0.7822 -0.658 -0.5 -0.6407 -0.59 -0.55 -0.869047619 -0.85584605836903 -0.859004170720933 -1.1013 -0.9702 1575017 TimTec1_005646 CC1CN(OC(O1)c2ccc3OCOc3c2)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A15 compound treatment 1.2195 1.34 0.93 2.9227 2.97 1.45 1.115 1.12820156063097 1.07325227770282 1.9921 0.9823 3085600 TimTec1_005647 OC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c3ccc(F)cc3)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A16 compound treatment 1.6023 1.73 1.02 2.7027 2.75 1.42 0.657142857 0.67034441763097 0.672818020172744 1.7983 0.9597 1628881 TimTec1_005648 CCC(N)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A17 compound treatment -0.4035 -0.279 -0.21 -2.1128 -2.06 -1.91 -1.696428571 -1.68322701036903 -1.68943819748676 -2.2009 -0.8602 3085602 TimTec1_005649 FC(F)(F)c1cccc(NCn2c(=S)oc3ccc(Cl)cc23)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A18 compound treatment 2.1967 2.32 1.13 1.0498 1.1 0.99 3.658730159 3.67193171963097 1.64760682246548 2.1795 0.976 1127153 TimTec1_005650 CC(C)c1ccccc1NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A19 compound treatment 0.4454 0.57 0.44 0.1065 0.157 0.15 0.042944785 0.0561463456309696 0.0563535282964939 0.3675 0.7954 1348096 TimTec1_005651 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A20 compound treatment 0.4829 0.608 0.46 1.2817 1.33 1.09 0.483870968 0.49707252863097 0.498906749723782 1.1834 0.9224 1611764 TimTec1_005652 COC(=O)CCn1cc(F)c(N)nc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A21 compound treatment 1.1009 1.23 0.89 0.375 0.425 0.39 0.461988304 0.47518986463097 0.476943337660746 1.0178 0.9376 1564099 TimTec1_005653 CN(C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)Cc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A22 compound treatment -0.1273 -0.0027 0.0 1.1311 1.18 1.03 1.128078818 1.14128037863097 1.07930151843876 1.2162 0.8155 1394944 TimTec1_005654 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A23 mock treatment -1.0708 -0.946 -0.72 -1.3333 -1.28 -1.19 -0.0875 -0.0742984393690304 -0.0745726041172394 -1.1458 -0.823 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 A24 mock treatment -0.8721 -0.747 -0.57 -0.963 -0.913 -0.85 -0.208 -0.19479843936903 -0.195517254804922 -0.9301 -0.8959 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B01 compound treatment -0.0409 0.0838 0.06 0.7308 0.781 0.72 0.531914894 0.54511645463097 0.547127960078429 0.7704 0.8474 3211532 TimTec1_005655 SC1=NC(=O)/C(=C\c2cccnc2)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B02 compound treatment 0.6151 0.74 0.56 0.2062 0.257 0.24 0.051724138 0.0649256986309696 0.0651652775234554 0.5007 0.8129 1491875 TimTec1_005656 COc1ccc(cc1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B03 compound treatment 0.25 0.375 0.29 0.1729 0.223 0.21 0.507246377 0.52044793763097 0.522368415086328 0.586 0.9296 3085609 TimTec1_005657 Cc1nn(c(O)c1CCC#N)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B04 compound treatment 1.375 1.5 0.97 0.4314 0.482 0.45 0.436363636 0.44956519663097 0.451224113426324 1.0785 0.93 3211533 TimTec1_005658 FC(F)(F)C(NCC1(CC2CC3CC(C2)C1)C3)(NC(=O)c4ccccc4)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B05 compound treatment -0.1919 -0.0672 -0.05 0.5017 0.552 0.51 0.288702929 0.30190448963097 0.303018531447807 0.4404 0.7385 3085612 TimTec1_005659 COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B06 compound treatment 0.265 0.39 0.3 0.3325 0.383 0.35 0.12 0.13320156063097 0.133693080676903 0.4535 0.9417 3085613 TimTec1_005660 Cc1cc(cc(C)c1O)C(O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B07 compound treatment 0.5915 0.716 0.55 -1.2275 -1.18 -1.09 0.857798165 0.87099972563097 0.874213755730333 0.1909 0.1273 3211534 TimTec1_005661 FC(F)(F)c1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B08 compound treatment 3.2478 3.37 1.26 3.2611 3.31 1.49 2.887096774 2.90029833463097 1.54543908325356 2.4787 0.9962 1339353 TimTec1_005662 CCc1ccc(cc1)C(=O)c2c(c(c3cc(ccn23)C(C)(C)C)S(=O)(=O)CC)S(=O)(=O)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B09 compound treatment -1.0227 -0.898 -0.69 -0.9126 -0.862 -0.8 -1.356923077 -1.34372151636903 -1.34867991218901 -1.6353 -0.956 1735427 TimTec1_005663 CC1(C)CC(=O)CC(C)(C)N1OC(=O)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B10 compound treatment 1.617 1.74 1.03 3.5 3.55 1.52 3.398773006 3.41197456663097 1.61671336774585 2.4037 0.9832 1503527 TimTec1_005664 CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B11 compound treatment -1.8872 -1.76 -1.34 -2.1098 -2.06 -1.91 -0.68847352 -0.67527195936903 -0.677763744772402 -2.2689 -0.9337 1555325 TimTec1_005665 CCOc1ccccc1NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B12 compound treatment 1.5925 1.72 1.02 1.0838 1.13 1.01 1.470588235 1.48378979563097 1.21668189347525 1.8757 0.9962 3085617 TimTec1_005666 COc1ccc(/C=N/n2c(=O)c(nn3cnnc23)C(C)(C)C)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B13 compound treatment 1.9077 2.03 1.08 2.006 2.06 1.29 0.961538462 0.97474002263097 0.978336859322876 1.9363 0.9934 1402991 TimTec1_005667 Cc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B14 compound treatment 1.2043 1.33 0.92 -0.5128 -0.463 -0.43 -0.49704142 -0.48383985936903 -0.485625251287676 0.0058 0.0051 3085619 TimTec1_005668 CC/N=C\1/S/C(=C/c2sccc2C)/C(=O)N1CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B15 compound treatment 1.1216 1.25 0.9 0.7854 0.836 0.77 0.064516129 0.0777176896309696 0.0780044715740362 1.0107 0.8504 1257857 TimTec1_005669 OC1=C(C(C#Cc2ccccc2)C3=C(O)CCCC3=O)C(=O)CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B16 compound treatment 1.4262 1.55 0.98 1.0647 1.12 1.0 1.860465116 1.87366667663097 1.33619336443803 1.9176 0.9894 1631021 TimTec1_005670 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3c(C)ccc4nsnc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B17 compound treatment 0.5152 0.64 0.49 0.8642 0.915 0.85 1.190789474 1.20399103463097 1.10738433706929 1.4101 0.9547 1219783 TimTec1_005671 COc1ccc(cc1)N2C(=O)NC(=O)C(Cc3ccc(O)c(OC)c3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B18 compound treatment -0.3233 -0.199 -0.15 -0.2538 -0.203 -0.19 -0.717948718 -0.70474715736903 -0.707347707644272 -0.6047 -0.8089 3211535 TimTec1_005672 Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2)n[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B19 compound treatment -0.1107 0.0139 0.01 1.2655 1.32 1.08 0.316666667 0.32986822763097 0.331085456960935 0.8216 0.7265 1033315 TimTec1_005673 Cc1cc(C)n(n1)C(=S)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B20 compound treatment 3.7067 3.83 1.29 3.0793 3.13 1.47 1.694581281 1.70778284163097 1.28917099951469 2.3401 0.9981 3085624 TimTec1_005674 CSc1snc(O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B21 compound treatment 0.5653 0.69 0.53 -0.4286 -0.378 -0.35 -0.883268482 -0.87006692136903 -0.873277509376638 -0.4024 -0.3732 3211536 TimTec1_005675 CCc1ccc(cc1)C2=Nn3c(C)nnc3SC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B22 compound treatment 1.9784 2.1 1.1 2.8611 2.91 1.44 1.792792793 1.80599435363097 1.31761948868152 2.2258 0.994 3085626 TimTec1_005676 O=C(Nc1cccc(c1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B23 mock treatment -1.6371 -1.51 -1.15 -3.1211 -3.07 -2.84 -1.46875 -1.45554843936903 -1.46091948181319 -3.1515 -0.9272 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 B24 mock treatment 1.7269 1.85 1.05 0.9756 1.03 0.95 2.137339056 2.15054061663097 1.40462788297864 1.966 0.9856 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C01 compound treatment -0.145 -0.0204 -0.02 -0.023 0.0273 0.03 0.184931507 0.19813306763097 0.198864188002545 0.1204 0.599 1675170 TimTec1_005677 C(Oc1cccc(c1)c2nnc3ccc4ccccc4n23)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C02 compound treatment 0.3586 0.483 0.37 -0.8312 -0.781 -0.72 0.657051282 0.67025284263097 0.672726107256672 0.1838 0.1744 1346658 TimTec1_005678 Fc1ccccc1C2Nc3ccc4ccccc4c3C5C=CCC52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C03 compound treatment 1.699 1.82 1.05 1.8735 1.92 1.26 0.563909774 0.57711133463097 0.579240902695809 1.6654 0.959 3085628 TimTec1_005679 COC(C)n1cc(Br)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C04 compound treatment -0.8664 -0.742 -0.57 0.4392 0.489 0.45 0.145985401 0.15918696163097 0.159774369033122 0.0271 0.0365 1681244 TimTec1_005680 Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C05 compound treatment 0.4672 0.592 0.45 1.4129 1.46 1.13 1.489361702 1.50256326263097 1.22321074417511 1.6206 0.9385 3085667 TimTec1_005681 Fc1ccc2C(=O)N(N3CCOCC3)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C06 compound treatment -2.2815 -2.16 -1.65 -1.4063 -1.36 -1.26 -1.476744186 -1.46354262536903 -1.46894316673686 -2.5232 -0.9941 1270347 TimTec1_005682 Cn1c(=N)n(CC(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C07 compound treatment -1.2594 -1.13 -0.87 0.5463 0.597 0.55 0.444444444 0.45764600463097 0.459334739989263 0.0842 0.0749 1454435 TimTec1_005683 CSc1nc2-c3ccccc3CC(C)(C)c2c(=O)n1Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C08 compound treatment -1.4972 -1.37 -1.05 0.3741 0.424 0.39 0.150862069 0.16406362963097 0.164669032168224 -0.2827 -0.2501 1371600 TimTec1_005684 Cc1ccc(cc1)C(=O)Cn2c(=N)n(C)c3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C09 compound treatment -3.2645 -3.14 -2.4 -2.6981 -2.65 -2.45 -2.242718447 -2.22951688636903 -2.23774390891446 -4.0908 -0.9993 1605543 TimTec1_005685 CSC1=NC2(Cc3ccccc13)CCCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C10 compound treatment 1.6596 1.78 1.04 1.5581 1.61 1.18 1.335294118 1.34849567863097 1.1668166239806 1.9518 0.9984 1564745 TimTec1_005686 CC(C)(O)C#Cc1ccc(cc1)C(=O)NCC(c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C11 compound treatment 0.4768 0.601 0.46 1.5714 1.62 1.18 1.757352941 1.77055450163097 1.30756487518635 1.7017 0.9346 3085653 TimTec1_005687 O=C(Nc1ccccc1)OCC23COC(N3C(OC2)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C12 compound treatment -1.149 -1.02 -0.78 0.4215 0.472 0.44 0.099447514 0.11264907463097 0.113064755033472 -0.1338 -0.1483 1696532 TimTec1_005688 O=C1N(C(Nc2ccccc12)c3cccs3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C13 compound treatment -1.7376 -1.61 -1.23 -0.2339 -0.184 -0.17 0.141975309 0.15517686963097 0.155749479604363 -0.7189 -0.5741 3211537 TimTec1_005689 Cc1ccc(/N=C/2\NC(=O)C(Cc3cccc(c3)C(F)(F)F)S2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C14 compound treatment 0.3229 0.447 0.34 0.0838 0.134 0.12 1.379537954 1.39273951463097 1.18369150520429 0.9523 0.7691 1190215 TimTec1_005690 CC(C1Nc2ccccc2C(=O)N1c3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C15 compound treatment 1.8618 1.99 1.08 0.7438 0.794 0.74 0.076335878 0.0895374386309696 0.0898678360057464 1.098 0.8402 1378935 TimTec1_005691 CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc3CCCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C16 compound treatment -1.0381 -0.913 -0.7 -2.3224 -2.27 -2.1 -0.503649635 -0.49044807436903 -0.492257850912938 -1.9013 -0.8375 1327450 TimTec1_005692 CCC(=O)Nc1nonc1c2nc3ccccc3n2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C17 compound treatment 1.9661 2.09 1.1 1.7872 1.84 1.24 1.936781609 1.94998316963097 1.35621244068806 2.1307 0.9963 3211622 TimTec1_005693 CCC(=O)NC(Nc1sc2CCCCc2c1C#N)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C18 compound treatment 0.77 0.895 0.68 1.8128 1.86 1.25 0.371134021 0.38433558163097 0.385753798068091 1.336 0.9077 1168333 TimTec1_005694 CC(C)CCN1NC2(CCCCC2)NC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C19 compound treatment 0.3129 0.438 0.33 1.4737 1.52 1.15 0.782608696 0.79581025663097 0.798746834040728 1.3188 0.9154 3211623 TimTec1_005695 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(C)c(C)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C20 compound treatment -0.5251 -0.4 -0.31 0.7385 0.789 0.73 0.060773481 0.0739750416309696 0.0742480130262606 0.2882 0.3624 1532646 TimTec1_005696 Cn1nccc1C(=O)NCCN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C21 compound treatment -2.734 -2.61 -1.99 -1.7901 -1.74 -1.61 -3.303664921 -3.29046336036903 -3.30260532548092 -3.9865 -0.9538 1534811 TimTec1_005697 COc1c(O)ccc2c(OC)c3ccoc3nc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C22 compound treatment 3.0649 3.19 1.24 2.0292 2.08 1.3 1.019323671 1.03252523163097 1.0268148751025 2.0558 0.9953 3085660 TimTec1_005698 Cn1c2ccccc2c3nnc(SCc4ccc(F)cc4Cl)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C23 mock treatment 1.2979 1.42 0.95 2.269 2.32 1.34 1.323699422 1.33690098263097 1.16229750488919 1.9957 0.9904 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 C24 mock treatment -1.1803 -1.06 -0.81 -0.9922 -0.942 -0.87 -0.894736842 -0.88153528136903 -0.884788188166352 -1.4795 -0.9992 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D01 compound treatment 0.5572 0.682 0.52 -0.4599 -0.41 -0.38 -0.248 -0.23479843936903 -0.23566485669295 -0.0546 -0.0797 3211624 TimTec1_005699 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3ccc(OC(F)(F)F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D02 compound treatment -0.6802 -0.556 -0.42 0.4248 0.475 0.44 -0.176470588 -0.16326902736903 -0.163871497786432 -0.0854 -0.1349 3085662 TimTec1_005700 C(Sc1ncn[nH]1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D03 compound treatment 1.1478 1.27 0.91 0.9068 0.957 0.89 1.196629213 1.20983077363097 1.10992458206039 1.676 0.9946 3211625 TimTec1_005701 Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c4ccccc4)/S2)c(C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D04 compound treatment 1.461 1.59 0.99 1.3697 1.42 1.12 0.587982833 0.60118439363097 0.603402792419784 1.5666 0.9719 3085663 TimTec1_005702 FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c3ccccc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D05 compound treatment -2.752 -2.63 -2.0 -2.5708 -2.52 -2.33 -1.834821429 -1.82161986836903 -1.82834173166502 -3.5606 -0.9948 3211626 TimTec1_005703 CCC1(C)OC(=Nc2ccccc21)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D06 compound treatment -0.3101 -0.185 -0.14 0.1739 0.224 0.21 0.301612903 0.31481446363097 0.315976143861227 0.2206 0.5464 1384761 TimTec1_005704 Oc1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D07 compound treatment -0.8238 -0.699 -0.53 -1.0705 -1.02 -0.94 -1.164556962 -1.15135540136903 -1.15560395714485 -1.5206 -0.9593 1725838 TimTec1_005705 CSc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D08 compound treatment -1.9336 -1.81 -1.38 -2.0693 -2.02 -1.87 -1.483394834 -1.47019327336903 -1.47561835594189 -2.7283 -0.9911 1630880 TimTec1_005706 Cn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D09 compound treatment 0.0684 0.193 0.15 0.6364 0.687 0.64 0.551546392 0.56474795263097 0.566831899232669 0.7794 0.9016 1339859 TimTec1_005707 COc1cc2ccccc2cc1C(=O)NCCC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D10 compound treatment -2.1991 -2.07 -1.58 -1.2 -1.15 -1.06 -0.333333333 -0.32013177236903 -0.321313073719511 -1.7141 -0.886 1488964 TimTec1_005708 CC(C)(C)c1ccc(cc1)C23OC(=O)C(C)(C)C3OC(=O)C2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D11 compound treatment 1.1012 1.23 0.89 0.676 0.726 0.67 1.340909091 1.35411065163097 1.16899041984664 1.5783 0.976 1458934 TimTec1_005709 C1CN(CCN1)C2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D12 compound treatment 1.8476 1.97 1.07 0.0684 0.119 0.11 -0.213793103 -0.20059154236903 -0.201331734628431 0.5673 0.5166 3211627 TimTec1_005710 O=C/1NC(=S)N\C1=C\c2cc3ccccc3nc2N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D13 compound treatment 3.9248 4.05 1.31 0.8958 0.946 0.88 2.434782609 2.44798416963097 1.46703259774855 2.1094 0.9796 1617853 TimTec1_005711 Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D14 compound treatment -0.0863 0.0384 0.03 -0.0403 0.01 0.01 -0.347107438 -0.33390587736903 -0.335138005817109 -0.1712 -0.5088 1422235 TimTec1_005712 Brc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D15 compound treatment 2.0023 2.13 1.1 0.8386 0.889 0.82 1.328185328 1.34138688863097 1.16405079073863 1.7832 0.9898 3211628 TimTec1_005713 CCN(CC)c1ccc(cc1)C2(NN(C(=C2C#N)N)c3ccccc3)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D16 compound treatment 2.1191 2.24 1.12 -1.7706 -1.72 -1.59 -0.044776119 -0.0315745583690304 -0.0316910699797529 -0.2911 -0.1495 3085673 TimTec1_005714 C/C(=N\c1ccccc1)/C2=C(O)C=C(CC2c3ccco3)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D17 compound treatment 0.8333 0.958 0.73 1.2741 1.32 1.08 0.912891986 0.92609354663097 0.929510875530289 1.5848 0.9877 3211629 TimTec1_005715 Fc1ccc(CCN2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)/C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D18 compound treatment 1.4487 1.57 0.99 -2.428 -2.38 -2.2 0.994413408 1.00761496863097 1.01133311542534 -0.1161 -0.0444 1524909 TimTec1_005716 COc1ccccc1c2nnc(o2)c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D19 compound treatment 2.1466 2.27 1.12 1.8571 1.91 1.26 1.693877551 1.70707911163097 1.28896039940719 2.1189 0.9983 3211630 TimTec1_005717 COc1cccc(c1)c2cc(nc(SC3CC(=O)C4OCC3O4)n2)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D20 compound treatment -0.2513 -0.127 -0.1 -1.7993 -1.75 -1.62 -2.748953975 -2.73575241436903 -2.74584746990744 -2.5762 -0.8077 3085676 TimTec1_005718 FC(F)(F)c1cccc(c1)N2C(=O)CC(Cc3ccccc3)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D21 compound treatment 0.7476 0.872 0.67 0.4384 0.489 0.45 0.485294118 0.49849567863097 0.500335151214456 0.9344 0.986 3211631 TimTec1_005719 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)S(=O)(=O)N)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D22 compound treatment -0.5118 -0.387 -0.3 0.1574 0.208 0.19 0.346153846 0.35935540663097 0.36068144504326 0.1487 0.2948 3085679 TimTec1_005720 Cc1cccc2nc(=S)n(C(=O)c3ccc(F)cc3)n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D23 mock treatment 0.7593 0.884 0.67 0.7799 0.83 0.77 1.192982456 1.20618401663097 1.1083397217723 1.4732 0.9768 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 D24 mock treatment 0.4056 0.53 0.4 0.7407 0.791 0.73 -0.160583942 -0.14738238136903 -0.147926229312832 0.5711 0.672 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E01 compound treatment -2.6452 -2.52 -1.92 -1.2086 -1.16 -1.07 -0.745098039 -0.73189647836903 -0.734597210920228 -2.1538 -0.9278 3211632 TimTec1_005721 Cc1cc(F)c(F)c(C(=O)n2ccnc2)c1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E02 compound treatment -0.7009 -0.576 -0.44 -0.7745 -0.724 -0.67 -0.754491018 -0.74128945736903 -0.744024850456093 -1.0706 -0.9787 1584802 TimTec1_005722 O=C(CSc1ccccc1)Nc2c(oc3ccccc23)C(=O)C4CC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E03 compound treatment 2.8373 2.96 1.21 3.7636 3.81 1.55 2.401408451 2.41461001163097 1.46051706863913 2.437 0.9951 3211633 TimTec1_005723 COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E04 compound treatment 2.1811 2.31 1.13 2.0614 2.11 1.3 0.333333333 0.34653489363097 0.347813623745153 1.6052 0.9125 3211634 TimTec1_005724 CC(C)COC(=O)C1=C(C)Nc2cc(ccc2S1)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E05 compound treatment 2.7987 2.92 1.21 0.9241 0.974 0.9 2.35042735 2.36362891063097 1.45034112886732 2.0572 0.9826 3085682 TimTec1_005725 Fc1ccc(COc2ccccc2/C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E06 compound treatment 1.2455 1.37 0.94 0.4455 0.496 0.46 3.164705882 3.17790744263097 1.58602338333213 1.7211 0.9068 3211635 TimTec1_005726 CN(C)c1ccc(/C=C\2/Oc3c(ccc(O)c3O)C2=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E07 compound treatment 1.2946 1.42 0.95 0.1331 0.183 0.17 -0.318918919 -0.30571735836903 -0.306845469851481 0.4691 0.4634 3211636 TimTec1_005727 CCn/1c(cs\c1=N\c2cc(OC)c(Cl)cc2OC)c3ccc(F)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E08 compound treatment -0.4435 -0.319 -0.24 -1.109 -1.06 -0.98 -0.982578397 -0.96937683636903 -0.972953882650484 -1.2682 -0.9043 1668810 TimTec1_005728 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(Cc4ccccc4)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E09 compound treatment 0.2441 0.369 0.28 0.5567 0.607 0.56 0.38372093 0.39692249063097 0.398387153356412 0.7169 0.9634 1468867 TimTec1_005729 NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E10 compound treatment 1.5911 1.72 1.02 2.0265 2.08 1.29 1.426160338 1.43936189863097 1.20086577499058 2.0311 0.9954 1221615 TimTec1_005730 CCc1ccc2cc(cn2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E11 compound treatment -1.0302 -0.906 -0.69 -1.1056 -1.06 -0.98 -0.243589744 -0.23038818336903 -0.231238326640142 -1.0966 -0.8997 3211637 TimTec1_005731 CC1SC(N(C1=O)c2ccccc2)c3ccc(Br)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E12 compound treatment -3.3257 -3.2 -2.44 -2.0667 -2.02 -1.87 -0.433628319 -0.42042675836903 -0.421978152951844 -2.7319 -0.8803 1203111 TimTec1_005732 Cc1cc(C(=O)O)c(C#N)c(N)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E13 compound treatment -2.728 -2.6 -1.99 -1.5342 -1.48 -1.37 -1.038961039 -1.02575947836903 -1.02954457926076 -2.5346 -0.9653 3211638 TimTec1_005733 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E14 compound treatment 0.2465 0.371 0.28 1.0 1.05 0.97 0.579335793 0.59253735363097 0.594723844434038 1.0684 0.9095 3085709 TimTec1_005734 Cc1nc2ccccc2c(=O)n1c3ccc4OC(F)(F)Oc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E15 compound treatment 1.3949 1.52 0.98 2.371 2.42 1.36 0.609467456 0.62266901663097 0.624966694692743 1.711 0.9565 3085711 TimTec1_005735 C/C(=C/C(=O)C1CC1)/C2CC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E16 compound treatment 5.2826 5.41 1.39 3.719 3.77 1.54 1.260606061 1.27380762163097 1.13696594583941 2.3482 0.9925 1198283 TimTec1_005736 CC(C(=O)Nc1ccc2OCCOc2c1)n3nnc(n3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E17 compound treatment 2.6844 2.81 1.2 0.695 0.745 0.69 2.051094891 2.06429645163097 1.384508455328 1.8891 0.9657 1200453 TimTec1_005737 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc4OCOc4c3)C(=O)Nc5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E18 compound treatment 1.5569 1.68 1.01 0.7992 0.849 0.79 2.320895522 2.33409708263097 1.44431917576778 1.8738 0.9697 1488913 TimTec1_005738 CCCc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E19 compound treatment 1.618 1.74 1.03 1.691 1.74 1.21 0.440298507 0.45350006763097 0.455173504286042 1.5574 0.9411 1378082 TimTec1_005739 CCOC(=O)C1(CCN(CC1)C(=O)c2ccccc2O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E20 compound treatment 0.473 0.598 0.46 0.6806 0.731 0.68 0.389830508 0.40303206863097 0.404519275987608 0.8876 0.9745 1283200 TimTec1_005740 CC(C)N1C2OC(OC2N(C(C)C)S1(=O)=O)C3OC4C(O3)N(C(C)C)S(=O)(=O)N4C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E21 compound treatment 0.6834 0.808 0.62 1.1461 1.2 1.04 0.448051948 0.46125350863097 0.4629555558493 1.2211 0.9459 1315806 TimTec1_005741 CC(=O)Oc1ccc(C)cc1n2nc3ccccc3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E22 compound treatment 0.3255 0.45 0.34 0.54 0.59 0.55 0.127659574 0.14086113463097 0.1413809188665 0.5955 0.9011 3085715 TimTec1_005742 COc1ccccc1N/C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E23 mock treatment 0.1872 0.312 0.24 0.2612 0.312 0.29 0.042553191 0.0557547516309696 0.0559604892961504 0.3362 0.8893 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 E24 mock treatment -0.625 -0.5 -0.38 -0.3509 -0.301 -0.28 -0.162601626 -0.14940006536903 -0.149951358662028 -0.4677 -0.9435 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F01 compound treatment 2.4877 2.61 1.17 -0.3651 -0.315 -0.29 -0.35483871 -0.34163714936903 -0.34289780657571 0.311 0.2476 1415787 TimTec1_005743 O=C(Cn1nnc(n1)c2ccc3OCOc3c2)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F02 compound treatment 0.5947 0.719 0.55 0.8616 0.912 0.84 0.51369863 0.52690019063097 0.528844477204448 1.1098 0.9756 1291024 TimTec1_005744 Cc1[nH]c2ccccc2c1CCNC(=O)c3cc4cc(Br)ccc4oc3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F03 compound treatment 1.2751 1.4 0.94 0.7902 0.84 0.78 -0.683060109 -0.66985854836903 -0.672330358030295 0.6062 0.4342 3085718 TimTec1_005745 FC(F)(F)c1nnc(S)n1/N=C/c2ccc(Cl)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F04 compound treatment 0.8567 0.981 0.75 -0.5202 -0.47 -0.44 0.597122302 0.61032386263097 0.612575986491783 0.5348 0.5042 1647381 TimTec1_005746 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NCc3ccco3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F05 compound treatment 1.6114 1.74 1.03 1.0493 1.1 0.99 0.613445378 0.62664693863097 0.628959295412683 1.5301 0.9798 1416263 TimTec1_005747 Cc1c(NC(=O)C2CCCC2)c(=O)n(c3ccccc3)n1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F06 compound treatment 0.5064 0.631 0.48 1.4915 1.54 1.16 0.915492958 0.92869451863097 0.932121445239736 1.4842 0.9503 3211747 TimTec1_005748 Cc1cc(S)c2n(Cc3ccc(Cl)cc3Cl)nc[n+]2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F07 compound treatment 0.9664 1.09 0.83 1.0399 1.09 0.99 1.586666667 1.59986822763097 1.2556682456335 1.7776 0.9858 1581088 TimTec1_005749 Fc1cccc(Cl)c1C2N3CCCCN23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F08 compound treatment 2.5698 2.69 1.18 2.0252 2.08 1.29 1.647887324 1.66108888463097 1.27497799398969 2.1669 0.9993 1406168 TimTec1_005750 COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F09 compound treatment -1.0862 -0.962 -0.73 -1.7731 -1.72 -1.6 -3.29787234 -3.28467077936903 -3.29679136958362 -3.2481 -0.8696 3211748 TimTec1_005751 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)Nc3nn(nc3C(=O)N)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F10 compound treatment 2.1674 2.29 1.13 1.7973 1.85 1.24 2.75862069 2.77182225063097 1.52487392689503 2.2485 0.9918 3087784 TimTec1_005752 CC1(NC(C2C1C(=O)N(C2=O)c3ccccc3)c4cc(Br)ccc4O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F11 compound treatment -2.8919 -2.77 -2.11 -4.4603 -4.41 -4.08 -3.196721311 -3.18351975036903 -3.19526708851221 -5.4216 -0.9684 3211749 TimTec1_005753 N#CCC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F12 compound treatment 1.428 1.55 0.98 2.1361 2.19 1.32 2.08 2.09320156063097 1.39136408478626 2.1324 0.9898 1605647 TimTec1_005754 COc1ccc(cc1OC)C2C(Oc3ccc(Cl)cc3C)C(=O)N2c4ccc(C)c(C)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F13 compound treatment -0.151 -0.0264 -0.02 0.0667 0.117 0.11 0.52972973 0.54293129063097 0.544934732720127 0.3655 0.6575 3087785 TimTec1_005755 C[S+](C)c1c(O)n(c2ccccc2F)c(=O)[nH]c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F14 compound treatment 0.1071 0.232 0.18 0.5849 0.635 0.59 0.700598802 0.71380036263097 0.716434319660945 0.8553 0.9064 1201797 TimTec1_005756 Fc1cc(Cl)c(cc1F)C(=O)NC2C3CC4CC(C3)CC2C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F15 compound treatment 1.1042 1.23 0.89 0.3761 0.426 0.39 -0.090425532 -0.0772239713690304 -0.0775089314684066 0.6989 0.7134 1326307 TimTec1_005757 CC(Sc1nc(N)cc(N)n1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F16 compound treatment -1.0248 -0.9 -0.69 -1.4802 -1.43 -1.32 -0.712121212 -0.69891965136903 -0.701498697872069 -1.566 -0.9501 1664927 TimTec1_005758 C=CCn1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F17 compound treatment 3.6722 3.8 1.29 3.3758 3.43 1.51 1.607407407 1.62060896763097 1.26230209615746 2.3436 0.9968 3087786 TimTec1_005759 CC(Nc1nc(F)cc(=O)[nH]1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F18 compound treatment 1.9164 2.04 1.09 1.4904 1.54 1.16 1.542986425 1.55618798563097 1.24137687693844 2.0118 0.9985 3211750 TimTec1_005760 CCOC(=O)/C=C/1\NC(C)(C)Cc2cc(OC)c(O)cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F19 compound treatment 1.7608 1.89 1.06 0.5176 0.568 0.53 2.288220551 2.30142211163097 1.43754388621903 1.7441 0.9375 3211751 TimTec1_005761 O=C(CSc1nnnn1c2ccccc2)NCCC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F20 compound treatment 0.5556 0.68 0.52 -0.3459 -0.296 -0.27 -1.093023256 -1.07982169536903 -1.08380628839327 -0.4841 -0.3928 3087787 TimTec1_005762 CC1SC2(CCCCC2)N(C1=O)c3cc(C)cc(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F21 compound treatment -1.0129 -0.888 -0.68 -2.2941 -2.24 -2.08 -0.896 -0.88279843936903 -0.886056007278994 -2.1025 -0.8915 3211752 TimTec1_005763 CC(=O)NC(NCCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F22 compound treatment 1.6803 1.8 1.04 0.6194 0.67 0.62 1.414012739 1.42721429963097 1.19644916688604 1.6499 0.9688 1523330 TimTec1_005764 O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccs3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F23 mock treatment -2.5556 -2.43 -1.86 -6.1604 -6.11 -5.66 -3.805031447 -3.79182988636903 -3.80582191762671 -6.5348 -0.9248 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 F24 mock treatment 2.2358 2.36 1.14 1.08 1.13 1.01 2.175824176 2.18902573663097 1.41328935212162 2.0551 0.99 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G01 compound treatment 0.1841 0.309 0.24 0.3686 0.419 0.39 0.165517241 0.17871880163097 0.179378282444638 0.4636 0.9499 3087788 TimTec1_005765 Fc1ccccc1c2nnc3ccc(cn23)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G02 compound treatment 1.8034 1.93 1.07 -0.0112 0.0391 0.04 1.071895425 1.08509698563097 1.05281943884922 1.244 0.8302 3211753 TimTec1_005766 CN1C(=O)N(C)C2(N=C3SCC(=O)N3NC12c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G03 compound treatment 2.8834 3.01 1.22 2.6995 2.75 1.42 0.9296875 0.94288906063097 0.946368365769709 2.0686 0.9872 1444799 TimTec1_005767 OC1=C(C(N(C1=O)c2cccnc2)c3ccccc3)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G04 compound treatment -0.509 -0.384 -0.29 -0.1774 -0.127 -0.12 0.138686131 0.15188769163097 0.152448164382291 -0.1493 -0.4254 1457617 TimTec1_005768 O=C(N1N=CCC1c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G05 compound treatment -0.6866 -0.562 -0.43 0.5662 0.617 0.57 0.968641115 0.98184267563097 0.985465721447696 0.651 0.5349 1406350 TimTec1_005769 Clc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc45)sc3c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G06 compound treatment -0.7103 -0.586 -0.45 -0.9474 -0.897 -0.83 -1.342857143 -1.32965558236903 -1.33456207422863 -1.5081 -0.9228 1302719 TimTec1_005770 COC(=O)c1ccccc1NCNc2ccccc2C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G07 compound treatment 0.754 0.879 0.67 -0.303 -0.253 -0.23 0.611464968 0.62466652863097 0.626971577606307 0.614 0.6481 1261268 TimTec1_005771 CCCC(=C1C(=O)NC(=O)NC1=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G08 compound treatment -0.4912 -0.367 -0.28 -1.1193 -1.07 -0.99 -0.436046512 -0.42284495136903 -0.424405269198154 -0.978 -0.8789 1028239 TimTec1_005772 S=c1sscc1c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G09 compound treatment -1.8896 -1.76 -1.35 -1.0043 -0.954 -0.88 -1.179372197 -1.16617063636903 -1.17047386106129 -1.9634 -0.9861 3211754 TimTec1_005773 CCOC(=O)Cc1nc(C)cs1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G10 compound treatment 2.1328 2.26 1.12 1.199 1.25 1.06 1.348958333 1.36215989363097 1.17209008762321 1.9347 0.9991 1366551 TimTec1_005774 CCC1C(OC(=O)C(C)(C)C1=O)c2cccc(Br)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G11 compound treatment 1.5677 1.69 1.02 1.7281 1.78 1.22 1.642424242 1.65562580263097 1.27328781320512 2.029 0.9955 3087789 TimTec1_005775 CC(=O)OC(C)(C)C#CCN1CCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G12 compound treatment -0.4661 -0.341 -0.26 0.2619 0.312 0.29 0.059701493 0.0729030536309696 0.073172069339942 0.0587 0.1483 3211755 TimTec1_005776 O=C/1Nc2ccccc2\C1=C/3\NC(=S)N(C3=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G13 compound treatment -1.2947 -1.17 -0.89 0.4945 0.545 0.5 0.079710145 0.0929117056309696 0.0932545542102441 -0.1704 -0.1655 3087790 TimTec1_005777 CCOC1=NOC2C3CCC(C3)C21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G14 compound treatment 0.3268 0.451 0.34 -0.841 -0.791 -0.73 -0.113268608 -0.10006704736903 -0.100436299497055 -0.2818 -0.3456 3211756 TimTec1_005778 COc1ccc(cc1)C2OCC(C)(CO2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G15 compound treatment -0.0046 0.12 0.09 1.1121 1.16 1.02 -0.172661871 -0.15946031036903 -0.160048726440928 0.5502 0.5301 3087791 TimTec1_005779 Nc1ccc(OC(F)(F)F)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G16 compound treatment 1.1418 1.27 0.9 0.8354 0.886 0.82 0.429577465 0.44277902563097 0.444412901135022 1.2526 0.9638 1233416 TimTec1_005780 C(Sc1nnnn1c2ccc3OCOc3c2)C4CC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G17 compound treatment 1.2316 1.36 0.93 0.6382 0.689 0.64 1.325581395 1.33878295563097 1.16303381272503 1.5775 0.9732 1922264 TimTec1_005781 CC1(C)COC(O)(CC1=O)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G18 compound treatment 0.6288 0.753 0.57 -0.3913 -0.341 -0.32 -0.040609137 -0.0274075763690304 -0.0275087116194885 0.1338 0.2038 1589793 TimTec1_005782 CCc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G19 compound treatment 0.4963 0.621 0.47 1.6761 1.73 1.21 0.524096386 0.53729794663097 0.53928060141487 1.2836 0.9123 3087792 TimTec1_005783 CSC1=NC2C(N1)N(C)C(=O)N2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G20 compound treatment 0.2913 0.416 0.32 -0.1259 -0.0756 -0.07 -0.647368421 -0.63416686036903 -0.636506966016903 -0.2246 -0.3143 1362774 TimTec1_005784 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(O2)c4cccnc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G21 compound treatment -1.5627 -1.44 -1.1 -1.3478 -1.3 -1.2 -0.914414414 -0.90121285336903 -0.904538371335827 -1.8495 -0.9934 3087793 TimTec1_005785 O=C(Oc1ccc(cc1)c2cnc3ccccc3n2)/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G22 compound treatment 2.5628 2.69 1.18 1.2456 1.3 1.07 -0.715053763 -0.70185220236903 -0.704442070123678 0.8961 0.5133 1511555 TimTec1_005786 Clc1ccc2oc(=O)n(C(=O)NC3CCCCC3)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G23 mock treatment 1.1203 1.24 0.9 0.5254 0.576 0.53 1.511627907 1.52482946763097 1.23083923053926 1.537 0.9521 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 G24 mock treatment -0.255 -0.13 -0.1 -0.4841 -0.434 -0.4 -0.495934959 -0.48273339836903 -0.48451470739436 -0.5691 -0.8931 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H01 compound treatment 1.5174 1.64 1.01 0.208 0.258 0.24 0.149350649 0.16255220963097 0.163152034957084 0.8128 0.7768 1788039 TimTec1_005787 Fc1ccccc1c2nnn(CC(=O)N3CCCCC3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H02 compound treatment -0.5107 -0.386 -0.29 -0.507 -0.457 -0.42 -0.672268908 -0.659067347369031 -0.661499336989253 -0.7962 -0.9494 1578958 TimTec1_005788 COc1ccc(Cl)cc1S(=O)(=O)N2CCN(CC2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H03 compound treatment 0.8975 1.02 0.78 0.9534 1.0 0.93 0.645885287 0.65908684763097 0.661518909208079 1.3689 0.9905 3087794 TimTec1_005789 COc1cc2CC(C)(C)N=C(NC(C)C(=O)O)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H04 compound treatment -0.2452 -0.121 -0.09 -1.308 -1.26 -1.16 -1.323383085 -1.31018152436903 -1.31501615603542 -1.4847 -0.8441 3087795 TimTec1_005790 NCCN1C(=O)S/C(=C/c2cccs2)/C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H05 compound treatment 0.0453 0.17 0.13 -1.0687 -1.02 -0.94 -1.728205128 -1.71500356736903 -1.72133201148197 -1.4634 -0.744 1701075 TimTec1_005791 CCn1c(=N)n(CC(=O)c2cccs2)c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H06 compound treatment 2.4125 2.54 1.16 0.4311 0.481 0.45 0.210884354 0.22408591463097 0.224912802232967 1.0588 0.8364 1332043 TimTec1_005792 COC(=O)NC1CSCC1OC(=O)CCCN2C(=O)c3ccccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H07 compound treatment 0.3898 0.514 0.39 -0.2115 -0.161 -0.15 -0.140939597 -0.12773803636903 -0.128209395752555 0.0664 0.1513 3087798 TimTec1_005793 COc1nsc(SC)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H08 compound treatment -1.7305 -1.61 -1.23 -3.7964 -3.75 -3.47 -3.825174825 -3.81197326436903 -3.82603962564231 -4.9192 -0.9268 1015156 TimTec1_005794 COc1ccc(Cl)cc1NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H09 compound treatment 2.1514 2.28 1.13 1.719 1.77 1.22 1.75 1.76320156063097 1.30544949605111 2.1088 0.9982 1397048 TimTec1_005795 COc1cc2ccccc2cc1C(=O)NC(C)Cc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H10 compound treatment 0.5191 0.644 0.49 0.7745 0.825 0.76 0.253521127 0.26672268763097 0.267706906937822 0.8791 0.9286 3087801 TimTec1_005796 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4c(F)cccc4F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H11 compound treatment -2.9398 -2.82 -2.15 -0.2706 -0.22 -0.2 -1.973544974 -1.96034341336903 -1.96757717309392 -2.4941 -0.8541 1338227 TimTec1_005797 COc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccccc3F)c4ccccc4)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H12 compound treatment 0.8442 0.969 0.74 0.2138 0.264 0.24 0.130434783 0.14363634363097 0.144166368518702 0.6513 0.8224 1493728 TimTec1_005798 C1Oc2ccc(cc2O1)c3cc4ccccn4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H13 compound treatment 2.9187 3.04 1.22 1.1245 1.17 1.03 0.641176471 0.65437803163097 0.65679271745478 1.6783 0.9718 1440128 TimTec1_005799 COc1cc(NC(=O)NC2(CC2)c3ccccc3)c(OC)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H14 compound treatment -0.3378 -0.213 -0.16 -0.15 -0.0997 -0.09 -0.305785124 -0.29258356336903 -0.293663210528007 -0.3167 -0.9098 1272978 TimTec1_005800 Cc1cc(NS(=O)(=O)c2ccccc2)cc(c1O)S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H15 compound treatment -0.1723 -0.0477 -0.04 0.0278 0.0782 0.07 -0.222222222 -0.20902066136903 -0.209791957475401 -0.1003 -0.4462 3211757 TimTec1_005801 Cc1cc(Cl)nc(NN)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H16 compound treatment -0.7611 -0.636 -0.49 -0.797 -0.747 -0.69 -0.050691244 -0.0374896833690304 -0.0376280220702009 -0.7013 -0.8292 1520603 TimTec1_005802 Cn1c2ccc(Br)cc2c3nnc(SCc4ccc5nonc5c4)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H17 compound treatment -1.2941 -1.17 -0.89 -1.9491 -1.9 -1.76 -2.349112426 -2.33591086536903 -2.34453048671884 -2.884 -0.9414 1486800 TimTec1_005803 CN(C)CP(=O)(O)CCn1c2ccccc2c3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H18 compound treatment 1.0125 1.14 0.86 0.4161 0.466 0.43 0.2109375 0.22413906063097 0.224966144344215 0.8772 0.8856 1194716 TimTec1_005804 OC(=O)C1Sc2c(sc(=O)n2Cc3ccccc3)C4C1C(=O)Oc5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H19 compound treatment 1.3831 1.51 0.97 0.1364 0.187 0.17 -0.144827586 -0.13162602536903 -0.132111731615481 0.5852 0.587 1203354 TimTec1_005805 Nc1nnc(CCCn2c(=O)oc3ccccc23)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H20 compound treatment 0.112 0.237 0.18 -2.6186 -2.57 -2.38 -1.179153094 -1.16595153336903 -1.17025394956087 -1.9444 -0.7319 3087859 TimTec1_005806 CC/N=C\1/S/C(=C/c2ccc(o2)c3ccc(F)cc3)/C(=O)N1CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H21 compound treatment 2.7286 2.85 1.2 1.4303 1.48 1.14 1.95 1.96320156063097 1.35958504720402 2.1361 0.9972 1544104 TimTec1_005807 CN(C)c1ccc(cc1)C2OC(=O)C(C)(C)C(=O)C2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H22 compound treatment 1.0051 1.13 0.86 0.2866 0.337 0.31 -0.719745223 -0.70654366236903 -0.709150841832518 0.2672 0.2308 3211853 TimTec1_005808 CCCn1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H23 mock treatment -0.1824 -0.0578 -0.04 0.1295 0.18 0.17 -0.449275362 -0.43607380136903 -0.437682934279065 -0.182 -0.387 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 H24 mock treatment 0.1678 0.292 0.22 -0.7062 -0.656 -0.61 -0.024390244 -0.0111886833690304 -0.0112299701387757 -0.2283 -0.3527 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I01 compound treatment -1.5887 -1.46 -1.12 -0.6205 -0.57 -0.53 -0.424657534 -0.41145597336903 -0.412974265331766 -1.1883 -0.912 1315061 TimTec1_005809 CCOC1(C)N(Nc2ccccc2C(=O)CC)c3ccccc3C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I02 compound treatment -0.037 0.0877 0.07 0.3235 0.374 0.35 0.087227414 0.10042897463097 0.100799562287674 0.2967 0.8091 1011005 TimTec1_005810 OC(=O)CSc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I03 compound treatment 3.8594 3.98 1.31 3.8621 3.91 1.56 0.0 0.0132015606309696 0.0132502750128206 1.6595 0.8172 3211854 TimTec1_005811 CC1(C)OC(=O)N(Nc2ccccc2)C1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I04 compound treatment -1.5185 -1.39 -1.06 -1.5185 -1.47 -1.36 -1.737864078 -1.72466251736903 -1.73102660346338 -2.3984 -0.9811 3087863 TimTec1_005812 Cc1c(Cl)cccc1NN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I05 compound treatment 2.0065 2.13 1.1 1.7214 1.77 1.22 3.04375 3.05695156063097 1.56894499020728 2.2478 0.9886 1462704 TimTec1_005813 CC(C)(C)NC(=O)CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I06 compound treatment 1.7339 1.86 1.05 0.7552 0.806 0.75 2.395348837 2.40855039763097 1.45932183092626 1.8806 0.9656 1663326 TimTec1_005814 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3ccccc3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I07 compound treatment 2.0317 2.16 1.11 1.7979 1.85 1.24 0.655462185 0.66866374563097 0.671131146413736 1.7432 0.972 3211855 TimTec1_005815 C1C/C(=C\c2nc3ccccc3[nH]2)/C(=C1)N4CCOCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I08 compound treatment -1.3099 -1.19 -0.9 -0.283 -0.233 -0.22 -0.727699531 -0.71449797036903 -0.717134501604487 -1.0606 -0.9033 1375813 TimTec1_005816 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I09 compound treatment -0.1583 -0.0336 -0.03 0.9814 1.03 0.96 0.26056338 0.27376494063097 0.274775146183791 0.6954 0.6993 3087867 TimTec1_005817 COC(=O)c1c(CSC(=N)N)nc2n(Cc3ccccc3)c4ccccc4n12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I10 compound treatment 2.25 2.37 1.14 2.6647 2.71 1.41 1.461538462 1.47474002263097 1.21350233653919 2.1739 0.9959 3211856 TimTec1_005818 CC1=C(OC(=O)c2ccccc2)C(C)(C)C(OC1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I11 compound treatment 5.5109 5.64 1.4 3.5321 3.58 1.52 1.84057971 1.85378127063097 1.33081824393391 2.455 0.9984 3087868 TimTec1_005819 COC(=O)c1ccc(/N=C/2\SC(CC(=O)N2C)C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I12 compound treatment -0.4811 -0.356 -0.27 0.1471 0.197 0.18 0.390909091 0.40411065163097 0.405601839009788 0.1826 0.3502 3211857 TimTec1_005820 COc1ccc(/C=N/c2nnc(c3ccccc3)c(n2)c4ccccc4)c(C(=O)O)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I13 compound treatment -0.8615 -0.737 -0.56 0.2867 0.337 0.31 -0.112582781 -0.0993812203690304 -0.0997479417630539 -0.2021 -0.3105 3087871 TimTec1_005821 CC1CN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)/c5ccccc25)CC(C)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I14 compound treatment 0.2092 0.334 0.25 -0.1955 -0.145 -0.13 -0.338983051 -0.32578149036903 -0.326983639445602 -0.1193 -0.2737 1190190 TimTec1_005822 CC(=O)OC1c2ccccc2NC(c3ccccc3)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I15 compound treatment 4.8103 4.93 1.37 8.3911 8.44 1.8 3.246376812 3.25957837263097 1.59706923061239 2.7468 0.9939 1442650 TimTec1_005823 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccs2)SCC(=O)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I16 compound treatment 0.4729 0.598 0.46 -0.3664 -0.316 -0.29 -1.627906977 -1.61470541636903 -1.62066375557064 -0.8414 -0.4924 3087873 TimTec1_005824 SC1=C(C#N)C2(CCCCC2)C(C(=N)N1)c3nc(cs3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I17 compound treatment 0.5306 0.655 0.5 -0.5 -0.45 -0.42 0.087837838 0.10103939863097 0.101412238781047 0.1068 0.1622 1201213 TimTec1_005825 OC(=O)c1ccc(N=NN2CCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I18 compound treatment 1.341 1.47 0.96 0.0119 0.0622 0.06 1.642857143 1.65605870363097 1.2734219758078 1.3239 0.829 3211858 TimTec1_005826 CSc1ccc(cc1)S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I19 compound treatment 2.9842 3.11 1.23 2.0317 2.08 1.3 1.966666667 1.97986822763097 1.36379893098742 2.246 0.9991 1656330 TimTec1_005827 CC(C)(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)NS(=O)(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I20 compound treatment -0.2049 -0.0803 -0.06 0.4633 0.514 0.48 -0.372670807 -0.35946924636903 -0.360795704855327 0.0309 0.0515 1594685 TimTec1_005828 CC1C(C#N)(C#N)C2(C#N)C(OC1(C)OC2=N)c3ccncc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I21 compound treatment 1.145 1.27 0.91 -0.6413 -0.591 -0.55 -0.147482014 -0.13428045336903 -0.134775954580092 0.1293 0.1212 3211859 TimTec1_005829 O=C/1N(CN2CCN(CC2)c3ccccc3)c4ccccc4\C1=N\c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I22 compound treatment -0.1602 -0.0355 -0.03 1.3962 1.45 1.13 1.367741935 1.38094349563097 1.17924864663343 1.3157 0.8066 1426903 TimTec1_005830 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4cccc(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I23 mock treatment 1.0141 1.14 0.86 1.8848 1.94 1.26 2.372262774 2.38546433463097 1.45473311737255 2.0674 0.9793 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 I24 mock treatment -0.0563 0.0683 0.05 -0.2124 -0.162 -0.15 -0.055045872 -0.0418443113690304 -0.0419987188530623 -0.0808 -0.4917 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J01 compound treatment 0.0 0.125 0.1 -0.2045 -0.154 -0.14 -0.682119205 -0.66891764436903 -0.671385982050124 -0.4152 -0.5991 1380440 TimTec1_005831 CC(C)(CO)NC1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J02 compound treatment 0.3923 0.517 0.39 -0.1306 -0.0803 -0.07 -0.480662983 -0.46746142236903 -0.469186377082072 -0.0861 -0.1394 1328534 TimTec1_005832 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J03 compound treatment 0.8174 0.942 0.72 0.8402 0.891 0.82 0.111940299 0.12514185963097 0.12560363899979 0.9636 0.8751 3211860 TimTec1_005833 FC(F)(F)C1=CC(=NCCN1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J04 compound treatment -0.879 -0.754 -0.58 -0.8804 -0.83 -0.77 -1.110526316 -1.09732475536903 -1.10137393551082 -1.412 -0.9663 1159735 TimTec1_005834 CN(C)P1(=O)Nc2ccccc2S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J05 compound treatment -0.0625 0.0621 0.05 0.0139 0.0642 0.06 0.132231405 0.14543296563097 0.145969620138684 0.146 0.8869 1421447 TimTec1_005835 CC(C)(O)C1(C)NCCc2ccccc21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J06 compound treatment 3.5442 3.67 1.28 1.4704 1.52 1.15 2.233463035 2.24666459563097 1.4259158520494 2.2274 0.9962 1178221 TimTec1_005836 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3ccc(C)c(C)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J07 compound treatment 1.22 1.34 0.93 1.4027 1.45 1.13 1.37535014 1.38855170063097 1.18211880862992 1.8703 0.9949 1709992 TimTec1_005837 CC1(C)CC(CC(C)(C)N1)NCc2ccco2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J08 compound treatment 0.957 1.08 0.83 0.8144 0.865 0.8 0.256410256 0.26961181663097 0.270606696960201 1.0951 0.9269 1603180 TimTec1_005838 O=C(NC1CCCCC1)C2CC(=O)OC32CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J09 compound treatment -1.3069 -1.18 -0.9 -1.4474 -1.4 -1.29 -0.906862745 -0.89366118436903 -0.896958836320773 -1.7856 -0.9841 1526847 TimTec1_005839 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccccc5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J10 compound treatment -1.4007 -1.28 -0.97 -4.5424 -4.49 -4.16 -3.272251309 -3.25904974836903 -3.2710757957699 -4.8523 -0.9018 3211861 TimTec1_005840 CCc1nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J11 compound treatment -0.3163 -0.192 -0.15 -1.0875 -1.04 -0.96 -2.616 -2.60279843936903 -2.61240288846417 -2.1472 -0.7704 1564041 TimTec1_005841 CCN(C(=O)Cn1nnc(n1)c2ccc3OCOc3c2)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J12 compound treatment 1.295 1.42 0.95 0.8778 0.928 0.86 1.056022409 1.06922396963097 1.04509690417959 1.6478 0.9968 3087925 TimTec1_005842 FC(F)(F)c1nnc2SCC(=Nn12)c3ccc(Cl)cc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J13 compound treatment 1.8638 1.99 1.08 1.7487 1.8 1.23 1.166666667 1.17986822763097 1.09675821569753 1.9648 0.9982 3211862 TimTec1_005843 CCN1C(=O)C2NN=C(C2C1=O)C(=O)c3nc(Cl)ccc3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J14 compound treatment 0.8061 0.931 0.71 0.0092 0.0595 0.06 0.584821429 0.59802298963097 0.600229722689803 0.7884 0.8464 1209557 TimTec1_005844 COc1ccc(cc1)C(=O)Nc2cc(C)c(O)c(c2C)S(=O)(=O)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J15 compound treatment 1.3457 1.47 0.96 -0.8767 -0.826 -0.77 -0.541666667 -0.52846510636903 -0.530415167555448 -0.1919 -0.1433 3211863 TimTec1_005845 Sc1nc(SCCOc2ccccc2)nc3ccccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J16 compound treatment 0.3483 0.473 0.36 0.0485 0.0989 0.09 -0.036458333 -0.0232567723690304 -0.0233425909568077 0.2478 0.6641 3087928 TimTec1_005846 CC(C)(C)C(=O)/C=C/1\NCCN\C1=C/C(=O)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J17 compound treatment -0.1346 -0.00997 -0.01 -0.1533 -0.103 -0.1 -0.085271318 -0.0720697573690304 -0.0723356981754641 -0.1012 -0.8439 1272266 TimTec1_005847 OC(=O)C(Cc1ccco1)P(=O)(O)CN2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J18 compound treatment 0.8538 0.978 0.75 -0.0313 0.0191 0.02 0.762057878 0.77525943863097 0.778120182552295 0.8905 0.8257 1688384 TimTec1_005848 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J19 compound treatment 0.5169 0.642 0.49 0.7338 0.784 0.73 1.426605505 1.43980706563097 1.20102686371334 1.3953 0.9387 1696945 TimTec1_005849 COc1cccc(c1)C(=O)Nc2cccc(C)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J20 compound treatment 0.8619 0.987 0.75 -0.0028 0.0475 0.04 -0.251937984 -0.23873642336903 -0.239617372039785 0.3217 0.4065 3087931 TimTec1_005850 Cc1cccn2cc(cc12)c3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J21 compound treatment 0.0373 0.162 0.12 -1.0994 -1.05 -0.97 0.081730769 0.0949323296309696 0.095282634408179 -0.4345 -0.4416 1142933 TimTec1_005851 Cc1ccc(cc1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J22 compound treatment 1.412 1.54 0.98 -0.5867 -0.536 -0.5 1.542857143 1.55605870363097 1.24133391767552 0.9958 0.6007 3211864 TimTec1_005852 COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J23 mock treatment -2.8434 -2.72 -2.07 -2.9698 -2.92 -2.7 -4.335260116 -4.32205855536903 -4.33800715544247 -5.2632 -0.9541 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 J24 mock treatment 0.3597 0.484 0.37 0.8311 0.881 0.82 1.521912351 1.53511391163097 1.23432140139062 1.3973 0.9161 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K01 compound treatment 0.1514 0.276 0.21 -0.1161 -0.0658 -0.06 0.158273381 0.17147494163097 0.172107692259323 0.1858 0.6665 1683560 TimTec1_005853 CCn1c(nc2ccccc12)C(O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K02 compound treatment 0.6433 0.768 0.59 -0.2613 -0.211 -0.2 0.853658537 0.86686009763097 0.870058852307619 0.7279 0.6821 3088026 TimTec1_005854 O=C1CSC2=NCN(CN12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K03 compound treatment 0.7195 0.844 0.64 0.1488 0.199 0.18 0.323308271 0.33650983163097 0.337751568793183 0.6734 0.8974 3087964 TimTec1_005855 CCOC(=O)C1=C(C)NC(=NC1c2ccc(OC(=O)C)c(OC)c2)SC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K04 compound treatment 1.6179 1.74 1.03 1.5609 1.61 1.18 1.526785714 1.53998727463097 1.23596246706799 1.9871 0.9971 3087966 TimTec1_005856 CC(=O)NCCOc1cccc2cccnc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K05 compound treatment 0.6901 0.815 0.62 0.0622 0.112 0.1 0.253218884 0.26642044463097 0.267403548646886 0.5735 0.8375 1264565 TimTec1_005857 Cn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K06 compound treatment -0.5075 -0.383 -0.29 -1.0966 -1.05 -0.97 -1.325153374 -1.31195181336903 -1.31679297748539 -1.4883 -0.8962 3211865 TimTec1_005858 Clc1ccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K07 compound treatment -0.2177 -0.0931 -0.07 2.3804 2.43 1.36 0.916030534 0.92923209463097 0.93266100492055 1.2852 0.7769 1638757 TimTec1_005859 CCN(CC)P1(=O)COc2ccccc2OC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K08 compound treatment -1.628 -1.5 -1.15 -2.6201 -2.57 -2.38 -3.013274336 -3.00007277536903 -3.01114318551564 -3.7747 -0.9423 3211945 TimTec1_005860 CCC1CCC2(CC1)SCC(=O)N2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K09 compound treatment -1.1488 -1.02 -0.78 0.352 0.402 0.37 -0.928176796 -0.91497523536903 -0.918351537175001 -0.7663 -0.6072 1385466 TimTec1_005861 COc1ccc(cc1)N(C)C(=O)C2COc3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K10 compound treatment 1.7822 1.91 1.06 1.331 1.38 1.1 0.10982659 0.12302815063097 0.123482130313811 1.3219 0.8601 1301245 TimTec1_005862 Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K11 compound treatment 0.0989 0.224 0.17 -0.2 -0.15 -0.14 0.084507042 0.0977086026309696 0.098069151986591 0.0751 0.312 3087971 TimTec1_005863 CN(C)/C=N\c1ccc2nonc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K12 compound treatment 1.3773 1.5 0.97 -1.3008 -1.25 -1.16 0.31122449 0.32442605063097 0.32562319807093 0.0803 0.052 1432844 TimTec1_005864 CCOC(=O)c1c(CN2CCCC2)n(C)c3cc(Br)c(OC)cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K13 compound treatment 0.3394 0.464 0.35 0.0773 0.128 0.12 0.042682927 0.0558844876309696 0.0560907040281141 0.305 0.8081 3211946 TimTec1_005865 CSC1=NC2(CC(Oc3cc(O)ccc32)c4ccccc4)CC(C)(C)N1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K14 compound treatment -1.0498 -0.925 -0.71 -1.3496 -1.3 -1.2 0.504347826 0.51754938663097 0.519459168296324 -0.8023 -0.539 3087973 TimTec1_005866 CC(=O)N1C(=O)/C(=C\c2cccnc2)/NC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K15 compound treatment -0.4724 -0.348 -0.27 -1.9474 -1.9 -1.76 -0.49726776 -0.48406619936903 -0.485852426492959 -1.4479 -0.7861 1685221 TimTec1_005867 CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc3CC(C)CCc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K16 compound treatment 3.3027 3.43 1.26 2.9777 3.03 1.46 3.627272727 3.64047428763097 1.64403019409289 2.518 0.9943 3087975 TimTec1_005868 Oc1ccccc1c2cc(nn2Cc3ccc(Cl)cc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K17 compound treatment 1.1342 1.26 0.9 0.5313 0.582 0.54 0.735135135 0.74833669563097 0.751098093359853 1.2657 0.9797 1551420 TimTec1_005869 COC(=O)c1ccc(N=NN2CCCCCC2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K18 compound treatment 1.1068 1.23 0.89 1.0 1.05 0.97 1.013636364 1.02683792463097 1.02392675806402 1.6688 0.9985 1545682 TimTec1_005870 COc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K19 compound treatment 1.8214 1.95 1.07 2.4752 2.53 1.38 1.085271318 1.09847287863097 1.05924307355438 2.026 0.9919 1253632 TimTec1_005871 O=C(N(Cc1ccccc1)c2ccccn2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K20 compound treatment 3.0935 3.22 1.24 1.115 1.17 1.02 1.959390863 1.97259242363097 1.36196461488458 2.0934 0.9933 3211947 TimTec1_005872 COc1nc(OC)nc(n1)n2cnc(NC(=O)Nc3cccc(Cl)c3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K21 compound treatment 1.7059 1.83 1.05 0.0426 0.093 0.09 0.918660287 0.93186184763097 0.935300461833247 1.1938 0.849 1118061 TimTec1_005873 Sc1nc2-c3ccccc3CC(C4CCCCC4)c2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K22 compound treatment 1.1383 1.26 0.9 0.3311 0.381 0.35 0.049079755 0.0622813156309696 0.0625111366253687 0.7619 0.7834 3211948 TimTec1_005874 CCC(C#N)C1(CC2CC3CC(C2)C1)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K23 mock treatment 0.0366 0.161 0.12 -0.2828 -0.232 -0.22 -0.337837838 -0.32463627736903 -0.325834200555577 -0.2413 -0.5894 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 K24 mock treatment -2.3684 -2.24 -1.71 -2.7793 -2.73 -2.53 -2.607843137 -2.59464157636903 -2.6042159262547 -3.951 -0.9847 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L01 compound treatment 2.1148 2.24 1.12 1.0246 1.07 0.98 -0.074468085 -0.0612665243690304 -0.0614926007357741 1.1789 0.7903 3087980 TimTec1_005875 COC(=O)c1ccc(cc1)C2OCC(C)(C)CO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L02 compound treatment 1.0427 1.17 0.87 0.5612 0.611 0.57 0.30952381 0.32272537063097 0.323916242481457 1.0179 0.9341 1135137 TimTec1_005876 CCOc1ccc(CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L03 compound treatment -0.4444 -0.32 -0.24 -0.8303 -0.78 -0.72 -1.079787234 -1.06658567336903 -1.07052142484734 -1.1759 -0.8948 3211949 TimTec1_005877 COc1ccc(CN/2C(=O)CC(S\C2=N/c3ccccc3)C(=O)N)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L04 compound treatment 0.7222 0.847 0.65 -0.2903 -0.24 -0.22 -0.425925926 -0.41272436536903 -0.414247337758115 0.0056 0.007 1515423 TimTec1_005878 CCOc1nc(Cl)nc(n1)N2CCCCC2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L05 compound treatment -0.0242 0.1 0.08 -0.5879 -0.538 -0.5 -0.62962963 -0.616428069369031 -0.61870271804083 -0.6004 -0.7525 3088028 TimTec1_005879 COc1ccc(cc1)C(=O)NC(N2CCCCC2c3cccnc3)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L06 compound treatment 1.8564 1.98 1.08 1.8 1.85 1.24 1.257575758 1.27077731863097 1.13571676997082 1.994 0.9982 1732675 TimTec1_005880 CCOc1ccc(CC(=O)Nc2ccccc2)cc1OCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L07 compound treatment -0.4744 -0.35 -0.27 -0.0385 0.0119 0.01 -0.472868217 -0.45966665636903 -0.461362848027614 -0.4141 -0.7768 1230635 TimTec1_005881 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccc(O)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L08 compound treatment -2.0795 -1.95 -1.49 -4.2365 -4.19 -3.88 -2.978070175 -2.96486861436903 -2.97580911949989 -4.8173 -0.9428 1233176 TimTec1_005882 CCNC(=O)C1CC(=O)OC21CCCCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L09 compound treatment 1.6504 1.78 1.03 1.4721 1.52 1.15 1.27734375 1.29054531063097 1.1438109210832 1.9224 0.9989 1157682 TimTec1_005883 COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L10 compound treatment -0.254 -0.129 -0.1 -0.4091 -0.359 -0.33 0.214285714 0.22748727463097 0.228326713411913 -0.117 -0.2819 3088032 TimTec1_005884 CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L11 compound treatment -0.2234 -0.0988 -0.08 1.3223 1.37 1.1 -1.237762238 -1.22456067736903 -1.22907936406863 -0.1171 -0.0709 3211950 TimTec1_005885 COc1ccccc1n2c(S)nnc2Cc3ccc(Cl)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L12 compound treatment 0.9021 1.03 0.78 0.4106 0.461 0.43 1.016260163 1.02946172363097 1.02526103617136 1.2907 0.9497 1274328 TimTec1_005886 COc1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L13 compound treatment 0.1186 0.243 0.19 -0.7729 -0.723 -0.67 1.269709544 1.28291110463097 1.14070031288772 0.3794 0.2841 3211951 TimTec1_005887 COC(=O)C1=CN(CC2(CC3CC4CC(C3)C2)C4)C=C(C1c5ccc(F)cc5)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L14 compound treatment 1.3867 1.51 0.97 0.6806 0.731 0.68 0.798449612 0.81165117263097 0.81464620376847 1.4233 0.9893 1513069 TimTec1_005888 CC(C)c1c(NC(=O)c2ccc(Cl)cc2)cc(C)c(O)c1S(=O)(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L15 compound treatment -1.085 -0.96 -0.73 -1.27 -1.22 -1.13 -1.73255814 -1.71935657936903 -1.72570108630171 -2.0715 -0.9464 1273520 TimTec1_005889 CCn1c(SCCn2c(=S)n(C)c3ccccc23)nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L16 compound treatment 4.2192 4.34 1.33 1.5325 1.58 1.17 1.337837838 1.35103939863097 1.16780258669145 2.1175 0.9981 1715744 TimTec1_005890 C(N1CCCC1)c2cc3ccccc3c4COCc42 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L17 compound treatment -0.736 -0.611 -0.47 -1.7795 -1.73 -1.6 -1.713286713 -1.70008515236903 -1.70635854682646 -2.179 -0.9132 1402014 TimTec1_005891 Cc1nc2cccc(C(=O)Oc3ccc(cc3)C(C)(C)C)c2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L18 compound treatment 2.7806 2.91 1.21 1.8209 1.87 1.25 1.453125 1.46632656063097 1.2105272171538 2.1169 0.9999 1594146 TimTec1_005892 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L19 compound treatment 1.837 1.96 1.07 -0.0065 0.0438 0.04 -0.113636364 -0.10043480336903 -0.100805412534054 0.5841 0.5421 3088038 TimTec1_005893 CCc1nnc(NC(=O)CSc2nnc(c3cccs3)n2CC=C)s1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L20 compound treatment -0.3391 -0.214 -0.16 -4.8663 -4.82 -4.46 -1.806763285 -1.79356172436903 -1.8001800517893 -3.7085 -0.7707 3211952 TimTec1_005894 CCN(CC)c1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L21 compound treatment 1.3871 1.51 0.97 0.2951 0.345 0.32 -0.205128205 -0.19192664436903 -0.192634862745821 0.6357 0.6095 3088039 TimTec1_005895 OC(=O)/C(=C/C(=O)c1ccccc1)/Nc2ccc(OC(F)(F)F)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L22 compound treatment 0.6784 0.803 0.61 0.1739 0.224 0.21 0.618705036 0.63190659663097 0.634238361798963 0.8398 0.927 1788194 TimTec1_005896 CCOC(=O)c1c(C)c(NC(=O)C)c(C)n1C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L23 mock treatment -1.6306 -1.51 -1.15 0.0792 0.13 0.12 -0.741176471 -0.72797491036903 -0.730661172149207 -1.0161 -0.7433 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 L24 mock treatment 0.04 0.165 0.13 -0.3359 -0.286 -0.26 -0.418032787 -0.40483122636903 -0.406325072702644 -0.3147 -0.6284 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M01 compound treatment -1.0199 -0.895 -0.68 -0.5301 -0.48 -0.44 -0.5 -0.48679843936903 -0.488594748587523 -0.933 -0.9819 1430182 TimTec1_005897 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3ccc(C)cc3)no1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M02 compound treatment -1.4829 -1.36 -1.04 -1.2327 -1.18 -1.09 0.069264069 0.0824656296309696 0.0827699316967422 -1.1827 -0.7833 1516860 TimTec1_005898 CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M03 compound treatment 0.6575 0.782 0.6 0.5769 0.627 0.58 0.470588235 0.48378979563097 0.485575002812058 0.9603 0.9961 1315988 TimTec1_005899 Clc1ccccc1NCn2nc(c3ccccc3)n(CC=C)c2=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M04 compound treatment -0.5693 -0.445 -0.34 -0.5962 -0.546 -0.51 -0.903614458 -0.89041289736903 -0.893698562988422 -1.0037 -0.9282 3088042 TimTec1_005900 CCC(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M05 compound treatment 0.0756 0.2 0.15 -0.2907 -0.24 -0.22 -0.492753623 -0.47955206236903 -0.481321632114359 -0.3182 -0.5766 3211953 TimTec1_005901 CC(C)C1C(=C(N)Oc2n[nH]c(C)c12)C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M06 compound treatment 1.5781 1.7 1.02 0.8074 0.858 0.79 2.603773585 2.61697514563097 1.49836877384208 1.9121 0.9664 1171314 TimTec1_005902 COc1ccc(OC)c(CNc2ccc3n(C)c(C)nc3c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M07 compound treatment 0.1948 0.319 0.24 -0.0115 0.0388 0.04 -0.198630137 -0.18542857636903 -0.186112816568188 0.054 0.175 3088045 TimTec1_005903 CCOC(=O)C1=C(C)NC(=NC1c2ccccc2)SCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M08 compound treatment -0.5217 -0.397 -0.3 -1.7559 -1.71 -1.58 -1.18115942 -1.16795785936903 -1.17226767899851 -1.7636 -0.8862 1705094 TimTec1_005904 OC(=O)Cc1c(Sc2ccccc2)c3ccccc3n1Cc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M09 compound treatment -1.3627 -1.24 -0.94 -1.5333 -1.48 -1.37 -1.540145985 -1.52694442436903 -1.53257892136778 -2.2231 -0.9818 3211954 TimTec1_005905 CN(C)c1ccc(/C=C/2\C(=O)N(N=C2C(=O)Nc3ccccc3)c4ccccc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M10 compound treatment 1.1747 1.3 0.92 -0.2822 -0.232 -0.21 0.406976744 0.42017830463097 0.421728782407762 0.6478 0.6289 1621165 TimTec1_005906 O1c2ccccc2N=C(c3ccccc3)c4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M11 compound treatment -1.1277 -1.0 -0.77 0.1928 0.243 0.23 -0.68627451 -0.67307294936903 -0.675556620321707 -0.702 -0.6715 1640716 TimTec1_005907 CCN(CC)C(=O)c1cn(nc1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M12 compound treatment -1.5438 -1.42 -1.08 -1.4726 -1.42 -1.32 -0.782608696 -0.76940713536903 -0.772246284015087 -1.8315 -0.9785 3211955 TimTec1_005908 OC(=O)C1CC(=O)N(CCc2ccccc2)/C(=N/CCc3ccccc3)/S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M13 compound treatment -1.3714 -1.25 -0.95 0.0942 0.144 0.13 -0.3 -0.28679843936903 -0.287856739147385 -0.6383 -0.6364 3088114 TimTec1_005909 CCCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CCO)/SC1=S 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M14 compound treatment 0.3405 0.465 0.35 0.2134 0.264 0.24 1.213930348 1.22713190863097 1.11737837230073 0.9911 0.8276 1416853 TimTec1_005910 CCCCC(=O)Nc1ccc(cc1)c2csc(n2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M15 compound treatment 1.0491 1.17 0.88 1.0578 1.11 1.0 0.573248408 0.58644996863097 0.588613996696059 1.4215 0.9788 3088116 TimTec1_005911 FC(F)(F)c1cccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M16 compound treatment -0.7157 -0.591 -0.45 -0.245 -0.195 -0.18 -1.36627907 -1.35307750936903 -1.35807042924479 -1.1486 -0.7963 1117685 TimTec1_005912 CN(C)c1ccc(cc1)C2OC(COc3ccccc3)CN(O2)C(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M17 compound treatment 2.0341 2.16 1.11 0.7256 0.776 0.72 0.834821429 0.84802298963097 0.851152234489975 1.5451 0.9841 1411622 TimTec1_005913 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3C(=O)N4CCCCC4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M18 compound treatment 1.6956 1.82 1.04 1.2023 1.25 1.06 2.013245033 2.02644659363097 1.3753530942695 2.0076 0.9914 1119974 TimTec1_005914 COc1ccc(cc1)c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M19 compound treatment 0.5622 0.687 0.52 1.1535 1.2 1.04 0.307692308 0.32089386863097 0.322077982152629 1.0881 0.9015 1518985 TimTec1_005915 CC(C1C(=C(N)Oc2c1c(=O)oc3ccccc23)C#N)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M20 compound treatment -1.2647 -1.14 -0.87 -1.8182 -1.77 -1.64 -0.992592593 -0.97939103236903 -0.983005031506401 -2.0149 -0.9603 3088119 TimTec1_005916 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3ccccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M21 compound treatment 0.7706 0.895 0.68 -0.5668 -0.517 -0.48 0.128378378 0.14157993863097 0.142102375287188 0.2003 0.2368 1232476 TimTec1_005917 CC1CN(C(=O)C)c2ccccc2NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M22 compound treatment 1.1036 1.23 0.89 -0.3684 -0.318 -0.29 0.24852071 0.26172227063097 0.262688038163069 0.4971 0.5092 1452888 TimTec1_005918 O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M23 mock treatment 0.2563 0.381 0.29 1.1029 1.15 1.02 1.052264808 1.06546636863097 1.04325267234587 1.3577 0.9136 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 M24 mock treatment -1.3234 -1.2 -0.91 -0.8475 -0.797 -0.74 -0.237037037 -0.22383547636903 -0.22466143984202 -1.084 -0.9058 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N01 compound treatment -1.1327 -1.01 -0.77 0.5389 0.589 0.55 -0.281767956 -0.26856639536903 -0.26955741804446 -0.2847 -0.2903 1241281 TimTec1_005919 COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N02 compound treatment 0.739 0.864 0.66 1.4943 1.54 1.16 1.217777778 1.23097933863097 1.1190214708052 1.6951 0.9742 3088122 TimTec1_005920 CCn/1cccc\c1=N/P2(=S)OCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N03 compound treatment 1.8547 1.98 1.08 1.0045 1.05 0.97 1.755434783 1.76863634363097 1.30701402000262 1.9381 0.9924 1595949 TimTec1_005921 OC1=C(C(N(CCc2ccccc2)C1=O)c3ccccc3)C(=O)c4cccs4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N04 compound treatment 1.0291 1.15 0.87 0.77 0.82 0.76 0.233870968 0.24707252863097 0.247984237923611 1.083 0.9178 1572095 TimTec1_005922 COCc1cc(C)nc2[nH]nc(N)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N05 compound treatment 1.3944 1.52 0.98 0.5052 0.556 0.51 0.462686567 0.47588812763097 0.477644177284174 1.1361 0.9452 3212011 TimTec1_005923 O=C(NCCOc1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N06 compound treatment 0.3484 0.473 0.36 0.4066 0.457 0.42 -0.375634518 -0.36243295736903 -0.363770352088806 0.2426 0.3651 3212012 TimTec1_005924 CCOC(=O)c1cn(nc1N)C2CC(=O)C3OCC2O3.CCOC(=O)c1cn(nc1N)C2CC(O)(O)C3OCC2O3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N07 compound treatment -0.85 -0.725 -0.55 -1.0106 -0.96 -0.89 -0.169117647 -0.15591608636903 -0.156491424087078 -0.9233 -0.8718 3088126 TimTec1_005925 NC[C@@H]1CCCN2CCCC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N08 compound treatment 1.8145 1.94 1.07 0.1387 0.189 0.18 0.948012232 0.96121379263097 0.964760716895728 1.2745 0.8792 1354761 TimTec1_005926 CCC(C)NCc1ccc(o1)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N09 compound treatment 0.9265 1.05 0.8 0.1408 0.191 0.18 0.241860465 0.25506202563097 0.256003216544651 0.7131 0.8288 1518220 TimTec1_005927 CSC1=NC(=C(C(=O)Nc2ccccc2)C3(CCCCC3)C1C(=O)N)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N10 compound treatment 0.4042 0.529 0.4 -0.7814 -0.731 -0.68 -0.510416667 -0.49721510636903 -0.499049853580426 -0.446 -0.4781 3212013 TimTec1_005928 OC1(O)CC(C2COC1O2)n3nc(c4ccco4)n(CC=C)c3=S.C=CCn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N11 compound treatment 0.3219 0.447 0.34 0.1164 0.167 0.15 -0.020408163 -0.0072066023690304 -0.0072331950719287 0.2817 0.7529 3088130 TimTec1_005929 Cc1cc2CC(C)(C)N/C(=C/C(=O)N)/c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N12 compound treatment 1.1409 1.27 0.9 0.1507 0.201 0.19 1.195804196 1.20900575663097 1.10956645632713 1.2704 0.88 1138138 TimTec1_005930 CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N13 compound treatment 0.1681 0.293 0.22 0.7179 0.768 0.71 0.262295082 0.27549664263097 0.276513238245909 0.6994 0.8794 1675612 TimTec1_005931 COc1nonc1n2nnc(C(=O)c3ccccc3)c2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N14 compound treatment 0.3847 0.509 0.39 2.0299 2.08 1.3 1.396341463 1.40954302363097 1.18995153328416 1.6595 0.9211 1140939 TimTec1_005932 CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N15 compound treatment 1.4295 1.55 0.98 1.7534 1.8 1.23 1.886227545 1.89942910563097 1.34305779001211 2.0543 0.9921 3088132 TimTec1_005933 Clc1ccccc1c2nnc3cccc(Cl)n23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N16 compound treatment 1.6018 1.73 1.02 0.1087 0.159 0.15 0.160583942 0.17378550263097 0.174426779338473 0.7772 0.7405 1219341 TimTec1_005934 CCN(C(=O)c1c(C)c(Cl)c(C)nc1Oc2ccc(F)cc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N17 compound treatment 0.0994 0.224 0.17 0.6516 0.702 0.65 1.458015267 1.47121682763097 1.21225873853857 1.1739 0.8469 1518508 TimTec1_005935 CC(=O)N(CC1(CC2CC3CC(C2)C1)C3)C4CC(=O)N(C4=O)c5cccc(Cl)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N18 compound treatment -0.6314 -0.507 -0.39 -0.3406 -0.29 -0.27 -0.322222222 -0.30902066136903 -0.310160962195469 -0.5575 -0.9887 3088204 TimTec1_005936 Cn1nc(cc1Cl)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N19 compound treatment -1.8069 -1.68 -1.28 -1.3846 -1.33 -1.24 -1.369318182 -1.35611662136903 -1.36112075571152 -2.2403 -0.9992 3088206 TimTec1_005937 Cc1ccc(N/C(=C/C(=O)c2ccccc2)/C(=O)O)cc1Br 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N20 compound treatment 0.9711 1.1 0.84 0.2013 0.252 0.23 1.463963964 1.47716552463097 1.21435659755448 1.3184 0.8832 3088207 TimTec1_005938 CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(Br)o2)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N21 compound treatment -0.5917 -0.467 -0.36 -0.9725 -0.922 -0.85 -1.185628743 -1.17242718236903 -1.17675349401134 -1.3782 -0.9206 3212014 TimTec1_005939 COCCN1C=C(C(C(=C1)C(=O)OC)c2cccs2)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N22 compound treatment 0.9672 1.09 0.83 0.6356 0.686 0.64 0.766990291 0.78019185163097 0.783070796389079 1.2998 0.9938 3212015 TimTec1_005940 CN/1CCC\C1=C\C=C\2/SC(=S)NC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N23 mock treatment -1.5097 -1.39 -1.06 -1.6224 -1.57 -1.46 -1.272727273 -1.25952571236903 -1.26417342169815 -2.1805 -0.9917 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 N24 mock treatment 1.3695 1.49 0.97 0.2 0.25 0.23 -0.50625 -0.49304843936903 -0.494867811382527 0.4078 0.3664 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O01 compound treatment 0.2308 0.355 0.27 0.1977 0.248 0.23 0.159090909 0.17229246963097 0.172928236976231 0.389 0.9843 1199249 TimTec1_005941 CCCn1c2ccccc2c3nnc(SCC(=O)NC(C)c4ccccc4)nc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O02 compound treatment -0.3257 -0.201 -0.15 -0.4708 -0.421 -0.39 -1.458128079 -1.44492651836903 -1.45025836542334 -1.1507 -0.7623 1786664 TimTec1_005942 CC(C)c1cc(=O)n2nc(N)[nH]c2n1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O03 compound treatment -1.1559 -1.03 -0.79 -0.6439 -0.594 -0.55 -2.192982456 -2.17978089536903 -2.1878243897601 -2.0348 -0.8517 3212016 TimTec1_005943 Fc1ccccc1COc2ccccc2/C=C\3/SC(=N)NC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O04 compound treatment -0.1111 0.0135 0.01 0.149 0.199 0.18 -0.589519651 -0.57631809036903 -0.578444731325102 -0.2214 -0.3647 1724360 TimTec1_005944 c1c(nc2nc(c3ccccc3)c(nn12)c4ccccc4)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O05 compound treatment 0.5425 0.667 0.51 0.225 0.275 0.25 0.677248677 0.69045023763097 0.692998031597553 0.8412 0.9379 3088212 TimTec1_005945 O=C(CSC1=NC(CC(=O)N1)c2ccccc2)Nc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O06 compound treatment 0.2429 0.368 0.28 -1.2577 -1.21 -1.12 0.63592233 0.64912389063097 0.651519188426491 -0.1074 -0.0811 1025381 TimTec1_005946 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O07 compound treatment -0.6563 -0.532 -0.41 -2.5602 -2.51 -2.32 -2.886524823 -2.87332326236903 -2.88392596083 -3.2411 -0.8699 1512733 TimTec1_005947 COc1ccc(cc1)C2=C(C)C(c3cccs3)c4ccccc4O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O08 compound treatment -1.6574 -1.53 -1.17 -3.5808 -3.53 -3.27 -1.66185567 -1.64865410936903 -1.65473772085021 -3.5181 -0.9147 3088214 TimTec1_005948 COC(=O)c1ccc(cc1)C2OCCCO2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O09 compound treatment 0.4975 0.622 0.47 -0.7167 -0.666 -0.62 -1.629107981 -1.61590642036903 -1.62186919133208 -1.0185 -0.5662 3212017 TimTec1_005949 CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O10 compound treatment 1.9645 2.09 1.09 1.1067 1.16 1.02 1.028735632 1.04193719263097 1.03156165055985 1.8162 0.9995 1112286 TimTec1_005950 CC(=O)Nc1ccc(Cl)cc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O11 compound treatment 0.5305 0.655 0.5 0.0815 0.132 0.12 0.043165468 0.0563670286309696 0.0565750256271803 0.3918 0.7567 3212018 TimTec1_005951 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4c[nH]c5ccccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O12 compound treatment 0.1307 0.255 0.19 0.1029 0.153 0.14 -2.953947368 -2.94074580736903 -2.95159729820344 -1.5097 -0.5098 3212019 TimTec1_005952 COc1cc(OC)c(/C=C/2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O13 compound treatment 0.0734 0.198 0.15 0.3519 0.402 0.37 0.095238095 0.10843965563097 0.108839803078674 0.3651 0.8769 1583863 TimTec1_005953 CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O14 compound treatment 0.9458 1.07 0.82 0.5158 0.566 0.52 0.046783626 0.0599851866309696 0.0602065348009799 0.8091 0.8319 3212020 TimTec1_005954 COC(=O)c1c(NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)sc2CN(C)CCc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O15 compound treatment -1.2839 -1.16 -0.88 -2.0246 -1.97 -1.83 -1.825842697 -1.81264113636903 -1.81932986772014 -2.6166 -0.9596 1330742 TimTec1_005955 COc1ccc(cc1)C(=O)c2sc3nc(cc(c4cccs4)c3c2N)c5cccs5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O16 compound treatment -2.432 -2.31 -1.76 -2.3324 -2.28 -2.11 -2.873362445 -2.86016088436903 -2.87071501303391 -3.894 -0.9794 1008206 TimTec1_005956 NNc1ccc(Br)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O17 compound treatment 0.6176 0.742 0.57 0.1534 0.204 0.19 0.446666667 0.45986822763097 0.461565163097024 0.7024 0.9308 3212021 TimTec1_005957 C/N=C\1/S/C(=C\c2sccc2C)/C(=O)N1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O18 compound treatment 0.0924 0.217 0.17 -2.1979 -2.15 -1.99 -0.324444444 -0.31124288336903 -0.31239138429954 -1.2328 -0.6104 1627835 TimTec1_005958 OC(C(=O)NN1CCCCC1)(c2ccsc2)c3ccsc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O19 compound treatment 0.619 0.744 0.57 -0.995 -0.945 -0.87 -1.113772455 -1.10057089436903 -1.10463205291695 -0.8151 -0.5366 3088220 TimTec1_005959 C/C(=N/O)/C1CCCCCCCCCCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O20 compound treatment -1.012 -0.887 -0.68 -1.6 -1.55 -1.43 -3.919075145 -3.90587358436903 -3.92028644225527 -3.4828 -0.8235 3212022 TimTec1_005960 Fc1cccc(C(=O)N2CCCCC2)c1F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O21 compound treatment 0.0824 0.207 0.16 0.5257 0.576 0.53 -0.96373057 -0.95052900936903 -0.954036506279224 -0.1516 -0.1373 1373583 TimTec1_005961 Clc1ccc(cc1)C2(CC(=O)N3CCCCC3)C(=O)c4ccccc4C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O22 compound treatment 0.7444 0.869 0.66 1.1295 1.18 1.03 1.418478261 1.43167982163097 1.19807742895507 1.6685 0.9742 1018702 TimTec1_005962 Oc1ccccc1C(=O)N2CCOCC2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O23 mock treatment -0.1553 -0.0307 -0.02 -0.5504 -0.5 -0.46 -0.242857143 -0.22965558236903 -0.230503022307873 -0.4139 -0.7995 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 O24 mock treatment -2.1538 -2.03 -1.55 -2.9421 -2.89 -2.68 -2.392857143 -2.37965558236903 -2.38843662378935 -3.819 -0.9772 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P01 compound treatment 0.1714 0.296 0.23 -0.1609 -0.111 -0.1 -0.326315789 -0.31311422836903 -0.314269634650919 -0.1101 -0.275 1707498 TimTec1_005963 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3(CC4CC5CC(C4)C3)C5)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P02 compound treatment 1.7983 1.92 1.06 0.5326 0.583 0.54 1.181818182 1.19501974263097 1.10345762604633 1.5634 0.9618 3088297 TimTec1_005964 CC1(C)COP(=S)(OC1)N(C2=NCCC2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P03 compound treatment -2.371 -2.25 -1.71 -1.9532 -1.9 -1.76 -2.485714286 -2.47251272536903 -2.48163641402994 -3.4398 -0.9847 3212023 TimTec1_005965 CCC1CC(O)C(C)C(C)S1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P04 compound treatment 0.6266 0.751 0.57 0.519 0.569 0.53 0.90625 0.91945156063097 0.922844380288443 1.1681 0.9674 3088299 TimTec1_005966 Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P05 compound treatment 0.057 0.182 0.14 -0.7099 -0.66 -0.61 -2.023809524 -2.01060796336903 -2.01802720165594 -1.4377 -0.6804 1497087 TimTec1_005967 COc1ccccc1n2c(CSc3ccccn3)nc4ccccc4c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P06 compound treatment 2.2618 2.39 1.14 1.1419 1.19 1.03 1.535211268 1.54841282863097 1.23878619273549 1.9714 0.9973 3088301 TimTec1_005968 FC(F)(F)c1ccc(cc1)C(=O)NCCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P07 compound treatment 0.0397 0.164 0.13 -0.4464 -0.396 -0.37 0.206896552 0.22009811263097 0.22091028505536 -0.0118 -0.0265 3212024 TimTec1_005969 Brc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P08 compound treatment 1.8767 2.0 1.08 0.3333 0.384 0.36 0.707446809 0.72064836963097 0.723307596130005 1.2458 0.9249 3212086 TimTec1_005970 Cc1cc(Cl)ccc1OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P09 compound treatment 0.8433 0.968 0.74 -0.1979 -0.148 -0.14 -0.516483516 -0.50328195536903 -0.505139089539596 0.0559 0.0617 1275002 TimTec1_005971 CC(NC(=O)NC1(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P10 compound treatment 0.184 0.309 0.24 0.2446 0.295 0.27 0.620481928 0.63368348863097 0.636021810614313 0.6609 0.9039 1579554 TimTec1_005972 COc1ccc(cc1OC)C2SCC(=O)N2CCN3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P11 compound treatment 0.7817 0.906 0.69 -0.4892 -0.439 -0.41 -1.162650602 -1.14944904136903 -1.15369056258647 -0.5014 -0.3568 3088305 TimTec1_005973 CNc1nc(cc(n1)C(F)(F)F)c2cccs2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P12 compound treatment 0.6067 0.731 0.56 0.439 0.489 0.45 0.188811189 0.20201274963097 0.202758186212248 0.7009 0.9384 1420064 TimTec1_005974 Fc1ccccc1c2nnn(CC(=O)NCc3ccc4OCOc4c3)n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P13 compound treatment 2.1611 2.29 1.13 2.9656 3.02 1.45 1.490291262 1.50349282263097 1.22353169277746 2.1969 0.9942 1669226 TimTec1_005975 CCOC(=O)C1=C(N)CC(NC1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P14 compound treatment 1.3684 1.49 0.97 -0.2071 -0.157 -0.15 0.369863014 0.38306457463097 0.384478100992269 0.6977 0.6628 3088307 TimTec1_005976 COc1cc(ccc1n2cnnn2)n3cnnn3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P15 compound treatment -0.375 -0.25 -0.19 -0.5228 -0.472 -0.44 -0.820895522 -0.80769396136903 -0.810674390210192 -0.8309 -0.8832 1638981 TimTec1_005977 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)Cn3nnnc3N)c4ccc(OC)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P16 compound treatment 2.8306 2.96 1.21 1.2965 1.35 1.09 3.928 3.94120156063097 1.67658382489423 2.2996 0.9825 1387660 TimTec1_005978 CN(C)c1ccc(cc1)C(N2C(CC2=O)c3ccco3)C(=O)Nc4c(C)cccc4C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P17 compound treatment -0.08 0.0446 0.03 -1.0099 -0.96 -0.89 -1.205128205 -1.19192664436903 -1.19632490994651 -1.184 -0.7943 1166206 TimTec1_005979 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)N(CC=C)CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P18 compound treatment 1.0139 1.14 0.86 0.2922 0.343 0.32 1.3 1.31320156063097 1.15293121636495 1.3471 0.9134 3088310 TimTec1_005980 Cc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P19 compound treatment 0.2701 0.395 0.3 -0.7529 -0.703 -0.65 0.108108108 0.12130966863097 0.121757307034117 -0.1314 -0.1807 3212087 TimTec1_005981 CC(=O)NC(NCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P20 compound treatment -2.1486 -2.02 -1.54 -2.4239 -2.37 -2.2 -1.48 -1.46679843936903 -1.4722109948442 -3.0107 -0.9828 3212088 TimTec1_005982 Brc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(C5CCCCC5)C(=O)c4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P21 compound treatment 0.6849 0.81 0.62 -0.3234 -0.273 -0.25 1.022857143 1.03605870363097 1.02860169757982 0.8045 0.6561 1700737 TimTec1_005983 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(Nc4ccccc4)c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P22 compound treatment 0.3437 0.468 0.36 0.6795 0.73 0.68 0.617363344 0.63056490463097 0.632891718892154 0.9619 0.9692 3212089 TimTec1_005984 CN1CCC(CC1)OC(=O)c2cc3cc(Br)ccc3oc2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P23 mock treatment -1.7543 -1.63 -1.24 -1.732 -1.68 -1.56 -2.36746988 -2.35426831936903 -2.36295568059058 -2.9813 -0.9645 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2079 P24 mock treatment 0.9662 1.09 0.83 0.8477 0.898 0.83 0.583892617 0.59709417763097 0.599297483329683 1.3067 0.9896 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A01 compound treatment -3.1954 -3.07 -2.34 -4.9713 -4.92 -4.56 -3.85106383 -3.83786226936903 -3.85202416229273 -6.2077 -0.9684 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A02 compound treatment -0.4451 -0.32 -0.24 -0.0062 0.0441 0.04 0.748201439 0.76140299963097 0.764212612638352 0.3236 0.4028 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A03 compound treatment -4.4219 -4.3 -3.28 -2.7241 -2.67 -2.48 -2.403636364 -2.39043480336903 -2.39925562062363 -4.7079 -0.9894 3552049 ACon1_000003 C/C=C(\COC(=O)C)/C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)C3C(=C(C)[C@H]1O)C(=O)[C@H]4O[C@]43C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A04 compound treatment -0.5764 -0.452 -0.34 1.6296 1.68 1.2 0.033707865 0.0469094256309696 0.047082523625705 0.5195 0.4166 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A05 compound treatment 2.5781 2.7 1.18 0.0317 0.0821 0.08 0.377118644 0.39032020463097 0.391760504609439 0.954 0.7632 3559511 ACon1_000005 COC(=O)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@]3(CCC12)C=C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A06 compound treatment 2.1793 2.3 1.13 1.7238 1.77 1.22 2.362790698 2.37599225863097 1.4528341473241 2.1971 0.9943 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A07 compound treatment 1.5225 1.65 1.01 -0.2065 -0.156 -0.14 0.368932039 0.38213359963097 0.383543690650576 0.7192 0.6616 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A08 compound treatment -0.9404 -0.816 -0.62 -2.1274 -2.08 -1.92 -1.213793103 -1.20059154236903 -1.20502178182912 -2.1655 -0.9202 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A09 compound treatment -2.3959 -2.27 -1.73 -2.1573 -2.11 -1.95 -2.146938776 -2.13373721536903 -2.1416108064076 -3.3636 -0.9963 3559537 ACon1_000009 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)[C@@H](O)[C@@H](O)CC13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A10 compound treatment -0.2117 -0.0871 -0.07 -0.7487 -0.698 -0.65 -0.555555556 -0.54235399536903 -0.544355307211423 -0.726 -0.8562 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A11 compound treatment -0.1193 0.0053 0.0 -0.0408 0.0095 0.01 1.083969466 1.09717102663097 1.05862120354288 0.6186 0.5843 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A12 compound treatment -2.6074 -2.48 -1.89 -3.7266 -3.68 -3.4 -2.647887324 -2.63468576336903 -2.64440787819484 -4.5859 -0.974 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A13 mock treatment -5.4378 -5.31 -4.05 -4.5 -4.45 -4.12 -3.31627907 -3.30307750936903 -3.31526602128613 -6.6337 -0.9955 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A14 mock treatment -0.1461 -0.0214 -0.02 0.4737 0.524 0.49 0.671428571 0.68463013163097 0.6871564491317 0.6674 0.7933 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A15 compound treatment -5.2254 -5.1 -3.89 -3.6988 -3.65 -3.38 -3.269230769 -3.25602920836903 -3.26804410983473 -6.0846 -0.997 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A16 compound treatment -1.3592 -1.23 -0.94 1.5328 1.58 1.17 -0.871657754 -0.85845619336903 -0.861623937242284 -0.3661 -0.2115 3553257 ACon1_000014 CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(=O)C)NC(=O)C(CCCN(O)C(=O)C)NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A17 compound treatment -0.3815 -0.257 -0.2 -0.8667 -0.816 -0.76 -0.685344828 -0.67214326736903 -0.674623507751246 -0.9391 -0.91 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A18 compound treatment 2.2069 2.33 1.13 1.4541 1.5 1.15 0.687022901 0.70022446163097 0.702808322945463 1.7217 0.9792 3558773 ACon1_000016 CC1CC[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)C2C1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A19 compound treatment 1.9502 2.07 1.09 0.5055 0.556 0.51 0.101321586 0.11452314663097 0.114945742447609 0.9942 0.8196 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A20 compound treatment -1.2941 -1.17 -0.89 -1.8445 -1.79 -1.66 -1.517045455 -1.50384389436903 -1.50939314932172 -2.3459 -0.9712 3558449 ACon1_000018 C[C@@H]1OC(OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A21 compound treatment -4.0318 -3.91 -2.98 -3.5356 -3.49 -3.23 -4.421621622 -4.40842006136903 -4.42468733947593 -6.1392 -0.9845 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A22 compound treatment -0.5737 -0.449 -0.34 -0.6125 -0.562 -0.52 -0.880503145 -0.86730158436903 -0.870501968152582 -1.001 -0.935 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A23 compound treatment 0.8095 0.934 0.71 0.0519 0.102 0.09 0.65942029 0.67262185063097 0.675103857008011 0.856 0.8678 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 A24 compound treatment -1.3053 -1.18 -0.9 -0.8939 -0.844 -0.78 -1.351351351 -1.33814979036903 -1.34308762625708 -1.7466 -0.9725 3559348 ACon1_000022 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2COC(=O)C3(O)C=CCCC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B01 compound treatment -4.3982 -4.27 -3.26 -3.8306 -3.78 -3.5 -1.579268293 -1.56606673236903 -1.5718455925309 -4.8113 -0.9554 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B02 compound treatment -0.0884 0.0363 0.03 -2.0766 -2.03 -1.88 -0.634042553 -0.62084099236903 -0.623131924934993 -1.427 -0.7217 3555955 ACon1_000024 OCC(=C)C(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC2=C)OC(=O)C(=C)CO)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B03 compound treatment 2.2103 2.33 1.13 -0.1195 -0.0692 -0.06 0.416666667 0.42986822763097 0.431454461681003 0.8671 0.7134 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B04 compound treatment 1.434 1.56 0.99 -0.839 -0.789 -0.73 0.086092715 0.0992942756309696 0.0996606761948058 0.2049 0.1665 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B05 compound treatment -0.4329 -0.308 -0.24 -0.8119 -0.762 -0.71 -0.817518248 -0.80431668736903 -0.807284653909722 -1.0091 -0.9195 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B06 compound treatment 1.5094 1.63 1.0 1.2698 1.32 1.08 0.783216783 0.79641834363097 0.79935716491046 1.6662 0.9924 3614336 ACon1_000028 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@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B07 compound treatment -1.7787 -1.65 -1.26 -1.3053 -1.25 -1.16 -0.987012987 -0.97381142636903 -0.9774048364969 -1.964 -0.9946 3557846 ACon1_000029 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)O[C@@H]([C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B08 compound treatment 1.9648 2.09 1.09 0.8145 0.865 0.8 0.85 0.86320156063097 0.866386815133404 1.5947 0.9908 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B09 compound treatment -0.2222 -0.0976 -0.07 -0.6957 -0.645 -0.6 -0.765432099 -0.75223053836903 -0.75500630456141 -0.8239 -0.8531 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B10 compound treatment 0.5859 0.711 0.54 0.0215 0.0718 0.07 0.494071146 0.50727270663097 0.509144566862058 0.6454 0.8643 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B11 compound treatment 0.2048 0.329 0.25 -0.8237 -0.773 -0.72 0.115183246 0.12838480663097 0.128858552627289 -0.1939 -0.2519 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B12 compound treatment 1.0202 1.14 0.87 0.8744 0.925 0.86 0.5 0.51320156063097 0.515095298613164 1.2913 0.9769 3559288 ACon1_000034 CC1OC(OC2C(O)C(O[C@H]3[C@H](C)O[C@@H](OC4C(O)C(O)COC4OC(=O)[C@@]56CCC(C)(C)CC6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)CC5)[C@H](O)[C@@H]3O)OCC2O[C@H]%11OC[C@](O)(CO)[C@H]%11O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B13 mock treatment -4.0316 -3.91 -2.98 -3.6443 -3.59 -3.33 -1.697368421 -1.68416686036903 -1.69038151557762 -4.6186 -0.9668 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B14 mock treatment -0.9203 -0.796 -0.61 -4.5202 -4.47 -4.14 -3.038022814 -3.02482125336903 -3.0359829865676 -4.493 -0.8692 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B15 compound treatment -1.3621 -1.24 -0.94 -2.1561 -2.11 -1.95 -1.482758621 -1.46955706036903 -1.47497979528589 -2.5225 -0.9625 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B16 compound treatment -1.2917 -1.17 -0.89 0.2292 0.279 0.26 -0.671532847 -0.65833128636903 -0.660760559889421 -0.7462 -0.6553 3554649 ACon1_000036 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(CO)CN4CCCC4C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B17 compound treatment -0.6569 -0.532 -0.41 -0.3227 -0.272 -0.25 -0.711267606 -0.698066045369031 -0.700641942025639 -0.7846 -0.925 3559460 ACon1_000037 CC(=C)[C@@H]1CC[C@]2(C)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B18 compound treatment 0.5 0.625 0.48 -0.1524 -0.102 -0.09 -0.081521739 -0.0683201783690304 -0.0685722830519714 0.181 0.3689 3557695 ACon1_000038 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B19 compound treatment -1.1883 -1.06 -0.81 -0.8421 -0.792 -0.73 -0.710344828 -0.69714326736903 -0.699715758931263 -1.2959 -0.998 3558409 ACon1_000039 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B20 compound treatment 1.6064 1.73 1.03 0.4017 0.452 0.42 0.986842105 1.00004366563097 1.0037338739599 1.4133 0.9455 3557530 ACon1_000040 COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B21 compound treatment -1.8997 -1.78 -1.35 -2.498 -2.45 -2.27 -3.12565445 -3.11245288936903 -3.12393798744071 -3.8942 -0.9521 3559391 ACon1_000041 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(CO)Cc4cc(OC)c(O)c(O)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B22 compound treatment 2.0569 2.18 1.11 1.45 1.5 1.14 1.885416667 1.89861822763097 1.34284341353265 2.0769 0.9964 3557713 ACon1_000042 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4(O)CC(OC(=O)C)C3=C2)C6=CC(=O)OC6)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B23 compound treatment -0.5839 -0.459 -0.35 -1.2546 -1.2 -1.12 -2.209677419 -2.19647585836903 -2.20458095796158 -2.119 -0.8492 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 B24 compound treatment 0.9363 1.06 0.81 0.7261 0.776 0.72 0.772616137 0.78581769763097 0.788717402026362 1.3379 0.9987 3557636 ACon1_000044 OC(=O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C01 compound treatment -0.142 -0.0174 -0.01 -0.1419 -0.0916 -0.08 0.132275132 0.14547669263097 0.146013508493378 0.0277 0.1634 3558824 ACon1_000045 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C02 compound treatment 1.1467 1.27 0.91 -0.4643 -0.414 -0.38 -0.659292035 -0.64609047436903 -0.648474578715366 -0.0723 -0.0614 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C03 compound treatment -1.4233 -1.3 -0.99 -0.4548 -0.405 -0.37 -2.351351351 -2.33814979036903 -2.34677767345777 -2.1433 -0.8324 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C04 compound treatment -1.9199 -1.8 -1.37 -1.2049 -1.15 -1.07 -2.0 -1.98679843936903 -1.99412981938855 -2.5595 -0.9677 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C05 compound treatment 1.6265 1.75 1.03 0.9132 0.964 0.89 1.238095238 1.25129679863097 1.12761253586029 1.7607 0.9955 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C06 compound treatment -1.8209 -1.7 -1.29 -2.3112 -2.26 -2.09 -2.171597633 -2.15839607236903 -2.16636065575385 -3.2068 -0.978 3559371 ACon1_000050 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C07 compound treatment 0.8209 0.946 0.72 -1.155 -1.1 -1.02 -0.446969697 -0.43376813636903 -0.435368761266386 -0.4253 -0.3209 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C08 compound treatment -0.1509 -0.0262 -0.02 -1.112 -1.06 -0.98 -0.618677043 -0.60547548236903 -0.60770971547783 -0.93 -0.8045 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C09 compound treatment -1.2603 -1.14 -0.87 -1.6472 -1.6 -1.48 -1.077253219 -1.06405165836903 -1.06797805921238 -1.9707 -0.9758 3553479 ACon1_000053 CC(C)(O)CC[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C10 compound treatment 1.7363 1.86 1.05 1.1024 1.15 1.02 0.833333333 0.84653489363097 0.849658647345496 1.6857 0.9959 3553171 ACon1_000054 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)[C@H]([C@H](O)C(C)(C)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C11 mock treatment -0.208 -0.0833 -0.06 0.2279 0.278 0.26 -0.155555556 -0.14235399536903 -0.142879288331148 0.0296 0.0981 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C12 mock treatment -0.2935 -0.169 -0.13 -0.9412 -0.891 -0.82 -2.051094891 -2.03789333036903 -2.04541325294806 -1.7316 -0.7838 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C13 compound treatment 0.0182 0.143 0.11 -0.1856 -0.135 -0.13 0.061728395 0.0749299556309696 0.0752064507039932 0.034 0.1865 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C14 compound treatment 1.3174 1.44 0.96 0.7431 0.793 0.73 0.0 0.0132015606309696 0.0132502750128206 0.9836 0.8159 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C15 mock treatment -0.9757 -0.851 -0.65 0.2048 0.255 0.24 -1.309392265 -1.29619070436903 -1.30097370924924 -0.9897 -0.6718 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C16 mock treatment -1.8204 -1.7 -1.29 -1.3042 -1.25 -1.16 -3.038043478 -3.02484191736903 -3.03600372681874 -3.1703 -0.9062 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C17 compound treatment 1.2381 1.36 0.93 0.3237 0.374 0.35 1.502538071 1.51573963163097 1.22773991088903 1.4478 0.9159 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C18 compound treatment -1.5188 -1.39 -1.06 -2.4925 -2.44 -2.26 -1.474285714 -1.46108415336903 -1.46647562285914 -2.7665 -0.9547 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C19 compound treatment -2.044 -1.92 -1.46 -2.6684 -2.62 -2.42 -4.285714286 -4.27251272536903 -4.28827849899117 -4.7212 -0.9186 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C20 compound treatment -2.4961 -2.37 -1.81 -2.5916 -2.54 -2.35 -3.152230971 -3.13902941036903 -3.15061257705763 -4.2224 -0.9754 3559829 ACon1_000060 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]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)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C21 compound treatment -2.4194 -2.29 -1.75 -0.9226 -0.872 -0.81 -1.945355191 -1.93215363036903 -1.93928336846407 -2.597 -0.9496 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C22 compound treatment 1.3736 1.5 0.97 0.4256 0.476 0.44 0.249011858 0.26221341863097 0.263180998522371 0.9667 0.8805 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C23 compound treatment -0.8903 -0.766 -0.58 -3.8854 -3.84 -3.55 -3.371794872 -3.35859331136903 -3.37098667921589 -4.3338 -0.8789 3559675 ACon1_000063 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 C24 compound treatment 0.0193 0.144 0.11 -0.4657 -0.415 -0.38 -1.8125 -1.79929843936903 -1.80593793553842 -1.2013 -0.6494 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D01 compound treatment -2.0939 -1.97 -1.5 -1.7854 -1.74 -1.61 -2.363957597 -2.35075603636903 -2.35943043710053 -3.1574 -0.9788 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D02 compound treatment 0.9507 1.08 0.82 0.6704 0.721 0.67 0.185628743 0.19883030363097 0.199563996836295 0.9743 0.9052 3559481 ACon1_000066 C/C/1=C\[C@H]2OC(=O)C(=C)C2[C@@H](C\C(=C\CC1)\C)OC(=O)\C(=C\CO)\CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D03 compound treatment -2.1772 -2.05 -1.57 -2.9687 -2.92 -2.7 -2.116666667 -2.10346510636903 -2.11122699189653 -3.6834 -0.977 3558310 ACon1_000067 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]7O[C@H](CO)[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[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D04 compound treatment -0.5083 -0.384 -0.29 -1.1435 -1.09 -1.01 0.063492063 0.0766936236309696 0.0769766267221595 -0.709 -0.6711 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D05 compound treatment -0.6436 -0.519 -0.4 -0.477 -0.427 -0.4 -0.868913858 -0.85571229736903 -0.85886991613653 -0.9526 -0.9294 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D06 compound treatment 0.3081 0.433 0.33 -0.7869 -0.737 -0.68 -0.373239437 -0.36003787636903 -0.361366433126867 -0.4118 -0.4905 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D07 compound treatment -0.3486 -0.224 -0.17 -1.0819 -1.03 -0.96 -0.218579235 -0.20537767436903 -0.206135527681419 -0.7691 -0.7753 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D08 compound treatment 1.0455 1.17 0.87 -0.8925 -0.842 -0.78 -0.703703704 -0.69050214336903 -0.693050128870237 -0.3459 -0.2541 3554888 ACon1_000072 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]6OCC(O)(CO)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D09 compound treatment -1.0256 -0.901 -0.69 -0.3852 -0.335 -0.31 -0.033519553 -0.0203179923690304 -0.0203929667198953 -0.5878 -0.779 3558155 ACon1_000073 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]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D10 compound treatment 0.6983 0.823 0.63 0.2127 0.263 0.24 0.583166333 0.59636789363097 0.598568519307442 0.8488 0.9419 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D11 mock treatment -0.4409 -0.316 -0.24 -0.724 -0.674 -0.62 -1.397435897 -1.38423433636903 -1.38934222640704 -1.3016 -0.8441 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D12 mock treatment 1.0876 1.21 0.89 0.7619 0.812 0.75 0.384 0.39720156063097 0.398667253137884 1.177 0.9569 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D13 compound treatment -2.5243 -2.4 -1.83 -3.0623 -3.01 -2.79 -3.038194444 -3.02499288336903 -3.0361552498904 -4.4204 -0.9799 1251 ACon1_000075 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D14 compound treatment 0.2593 0.384 0.29 0.7778 0.828 0.77 -0.034013605 -0.0208120443690304 -0.0208888417950949 0.5998 0.7305 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D15 mock treatment -2.464 -2.34 -1.79 -3.239 -3.19 -2.95 -2.50952381 -2.49632224936903 -2.50553379629733 -4.1819 -0.9807 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D16 mock treatment 0.3934 0.518 0.4 -0.0383 0.0121 0.01 0.776923077 0.79012463763097 0.793040234838253 0.6925 0.7815 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D17 compound treatment -1.2242 -1.1 -0.84 -0.6344 -0.584 -0.54 -2.406340058 -2.39313849736903 -2.4019692913821 -2.1835 -0.8394 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D18 compound treatment 0.7475 0.872 0.67 -0.4111 -0.361 -0.33 -0.090909091 -0.0777075303690304 -0.0779942748239409 0.1463 0.1954 3557697 ACon1_000078 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D19 compound treatment -1.1967 -1.07 -0.82 -1.1928 -1.14 -1.06 -1.493975904 -1.48077434336903 -1.48623847058963 -1.9412 -0.9709 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D20 compound treatment 1.3096 1.43 0.95 -0.5741 -0.524 -0.48 0.708994709 0.72219626963097 0.724861207954067 0.689 0.5332 3554651 ACon1_000080 COC(=O)C(=C)[C@H]1[C@H](O)C2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D21 compound treatment 1.524 1.65 1.01 0.5042 0.555 0.51 0.301136364 0.31433792463097 0.315497846409824 1.0601 0.9032 3558580 ACon1_000081 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D22 compound treatment 0.4708 0.595 0.45 -0.2305 -0.18 -0.17 -0.187022901 -0.17382134036903 -0.174462749319479 0.0653 0.1269 3557892 ACon1_000082 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](OC(=O)C)[C@](O)(COC(=O)C)[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D23 compound treatment 0.3556 0.48 0.37 -0.3211 -0.271 -0.25 -0.449056604 -0.43585504336903 -0.437463369051719 -0.1858 -0.298 3559584 ACon1_000083 CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 D24 compound treatment 1.2301 1.35 0.93 0.0941 0.144 0.13 0.150259067 0.16346062763097 0.164063805062382 0.7096 0.743 3554996 ACon1_000084 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]6(C)CCC34)C6=O)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E01 mock treatment -5.7813 -5.66 -4.32 -3.5187 -3.47 -3.21 -3.507772021 -3.49457046036903 -3.50746559031392 -6.3714 -0.992 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E02 mock treatment -1.1465 -1.02 -0.78 0.8492 0.9 0.83 0.455223881 0.46842544163097 0.47015395362059 0.3022 0.2449 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E03 compound treatment -5.9802 -5.86 -4.47 -3.886 -3.84 -3.55 -3.546341463 -3.53313990236903 -3.5461773553754 -6.6778 -0.9937 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E04 compound treatment 1.6654 1.79 1.04 1.7884 1.84 1.24 -0.25625 -0.24304843936903 -0.243945299582355 1.1741 0.7181 687 ACon1_000086 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E05 compound treatment -0.0514 0.0732 0.06 -0.9515 -0.901 -0.83 -0.10106383 -0.0878622693690304 -0.0881864852901615 -0.5005 -0.5951 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E06 compound treatment 1.1033 1.23 0.89 0.4253 0.476 0.44 1.489711934 1.50291349463097 1.22333169412196 1.476 0.9358 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E07 compound treatment -2.5476 -2.42 -1.85 -3.1763 -3.13 -2.89 -0.652 -0.63879843936903 -0.641155635762027 -3.1088 -0.8898 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E08 compound treatment -1.0392 -0.915 -0.7 -2.1882 -2.14 -1.98 -1.85483871 -1.84163714936903 -1.84843287737674 -2.613 -0.9343 3557755 ACon1_000090 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E09 mock treatment -3.8721 -3.75 -2.86 -3.7156 -3.67 -3.39 -4.005102041 -3.99190048036903 -4.00663078156203 -5.9238 -0.9907 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E10 mock treatment 0.4247 0.549 0.42 0.0864 0.137 0.13 0.115384615 0.12858617563097 0.129060664688404 0.3896 0.8534 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E11 compound treatment 0.3838 0.508 0.39 -0.8364 -0.786 -0.73 -1.264285714 -1.25108415336903 -1.25570071294699 -0.9212 -0.6132 3559616 ACon1_000091 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E12 compound treatment -0.0652 0.0594 0.05 -0.265 -0.215 -0.2 0.434482759 0.44768431963097 0.449336295901415 0.1709 0.3463 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E13 compound treatment -5.5413 -5.42 -4.13 -2.7276 -2.68 -2.48 -3.02247191 -3.00927034936903 -3.02037469899783 -5.5616 -0.9778 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E14 compound treatment -0.1311 -0.00642 0.0 0.5615 0.612 0.57 0.49044586 0.50364742063097 0.505505903385602 0.6161 0.8114 3555904 ACon1_000094 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(O)(Cc4ccc(O)cc4)C(=O)c32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E15 compound treatment -1.5394 -1.41 -1.08 -1.8482 -1.8 -1.66 -0.450733753 -0.43753219236903 -0.439146706810692 -1.838 -0.9044 3554527 ACon1_000095 COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E16 compound treatment -1.114 -0.989 -0.75 -0.7288 -0.678 -0.63 -2.220779221 -2.20757766036903 -2.21572372613497 -2.0779 -0.8573 3558041 ACon1_000096 O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E17 mock treatment -0.3183 -0.194 -0.15 -1.3231 -1.27 -1.18 -0.438095238 -0.42489367736903 -0.426461555093795 -1.0119 -0.8019 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E18 mock treatment 0.6719 0.797 0.61 0.7558 0.806 0.75 0.447761194 0.46096275463097 0.462663728953316 1.049 0.9822 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E19 compound treatment -3.1337 -3.01 -2.3 -1.7747 -1.72 -1.6 -2.033457249 -2.02025568836903 -2.02771052721657 -3.4183 -0.9895 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E20 compound treatment -1.4878 -1.36 -1.04 -1.7458 -1.7 -1.57 -1.673202614 -1.66000105336903 -1.66612653560915 -2.4689 -0.9819 3554687 ACon1_000098 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)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E21 compound treatment -1.4073 -1.28 -0.98 -2.057 -2.01 -1.86 -3.430379747 -3.41717818636903 -3.42978773516989 -3.6181 -0.8996 3553328 ACon1_000099 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E22 compound treatment -0.041 0.0837 0.06 -1.4247 -1.37 -1.27 -0.5456621 -0.53246053936903 -0.534425343891805 -1.0064 -0.7284 3559845 ACon1_000100 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[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E23 compound treatment 0.4251 0.55 0.42 -0.503 -0.453 -0.42 -0.278481013 -0.26527945236903 -0.266258346069644 -0.1535 -0.2362 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 E24 compound treatment -0.358 -0.233 -0.18 -1.1165 -1.07 -0.99 -2.856115108 -2.84291354736903 -2.85340403254629 -2.3202 -0.7671 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F01 mock treatment -2.8429 -2.72 -2.07 -3.0153 -2.96 -2.75 -1.362989324 -1.34978776336903 -1.35476854392677 -3.5648 -0.964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F02 mock treatment -0.862 -0.737 -0.56 -5.6622 -5.61 -5.2 -2.769230769 -2.75602920836903 -2.76619908623438 -4.9221 -0.8323 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F03 compound treatment -2.2156 -2.09 -1.6 -2.9685 -2.92 -2.7 -2.371287129 -2.35808556836903 -2.36678701541957 -3.8477 -0.9789 3557765 ACon1_000103 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F04 compound treatment 0.9198 1.04 0.8 0.939 0.989 0.92 -0.5 -0.48679843936903 -0.488594748587523 0.707 0.5401 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F05 compound treatment 1.3991 1.52 0.98 0.8525 0.903 0.84 2.352941176 2.36614273663097 1.45084935986734 1.8844 0.972 3557685 ACon1_000105 CC1(C)CC[C@@]2([C@H](O)C[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@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F06 compound treatment 0.4824 0.607 0.46 -0.0317 0.0186 0.02 -0.46961326 -0.45641169936903 -0.458095880082648 0.0129 0.0198 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F07 compound treatment -0.014 0.111 0.08 -0.0462 0.00407 0.0 0.35915493 0.37235649063097 0.37373050365688 0.2667 0.696 3558903 ACon1_000107 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F08 compound treatment 2.1791 2.3 1.13 2.1065 2.16 1.31 1.28 1.29320156063097 1.14488876352172 2.0707 0.9976 3557773 ACon1_000108 COc1cc(/C=C/CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F09 mock treatment -0.3361 -0.211 -0.16 -0.6853 -0.635 -0.59 -0.417777778 -0.40457621736903 -0.406069122707397 -0.6671 -0.9106 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F10 mock treatment 0.1646 0.289 0.22 1.2709 1.32 1.08 0.617021277 0.63022283763097 0.632548389648778 1.1181 0.8778 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F11 compound treatment -1.2072 -1.08 -0.83 -1.2514 -1.2 -1.11 -3.351778656 -3.33857709536903 -3.35089660243407 -3.0537 -0.8422 3559308 ACon1_000109 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F12 compound treatment 0.8741 0.999 0.76 0.3254 0.376 0.35 0.733870968 0.74707252863097 0.749829261523954 1.0738 0.955 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F13 compound treatment -1.0 -0.875 -0.67 -0.3521 -0.302 -0.28 0.034782609 0.0479841696309696 0.0481612334817936 -0.5192 -0.7155 3559144 ACon1_000111 CC1CCC2(CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F14 compound treatment -0.4453 -0.321 -0.24 -1.52 -1.47 -1.36 -1.687821612 -1.67462005136903 -1.6807994784018 -1.8974 -0.8718 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F15 compound treatment -2.9203 -2.8 -2.13 -4.1903 -4.14 -3.83 -2.933333333 -2.92013177236903 -2.9309071964413 -5.1371 -0.9737 3552812 ACon1_000113 C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F16 compound treatment 3.0 3.12 1.23 1.0165 1.07 0.98 -0.30994152 -0.29673995936903 -0.297834943825432 1.1052 0.6898 3557622 ACon1_000114 COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F17 mock treatment -1.947 -1.82 -1.39 -1.8366 -1.79 -1.65 -2.135135135 -2.12193357436903 -2.12976360941517 -2.9874 -0.9846 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F18 mock treatment -0.1041 0.0206 0.02 -0.7743 -0.724 -0.67 -0.263473054 -0.25027149336903 -0.251195006992548 -0.523 -0.7304 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F19 compound treatment 1.2578 1.38 0.94 0.8367 0.887 0.82 1.860465116 1.87366667663097 1.33619336443803 1.7879 0.978 3552693 ACon1_000115 C[C@@H]1CC[C@@]2(CC[C@]3(C)C4=CCC5C(C)(C)[C@H](CC[C@]5(C)C4CC[C@@]3(C)[C@@H]2[C@H]1C)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F20 compound treatment 1.442 1.57 0.99 -0.0249 0.0254 0.02 0.039344262 0.0525458226309696 0.0527397191966768 0.6142 0.6209 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F21 compound treatment -1.3754 -1.25 -0.95 -3.7307 -3.68 -3.41 -4.766081871 -4.75288031036903 -4.7704186630535 -5.2728 -0.8877 3559078 ACon1_000117 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(OC9OC(CO)C(O)C(O)C9O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F22 compound treatment 0.104 0.229 0.17 -0.3029 -0.253 -0.23 -1.600961538 -1.58775997736903 -1.59361888662888 -0.9544 -0.5891 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F23 compound treatment -1.3529 -1.23 -0.94 -0.9865 -0.936 -0.87 -2.648148148 -2.63494658736903 -2.64466966464771 -2.5686 -0.8746 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 F24 compound treatment 1.6583 1.78 1.04 0.3689 0.419 0.39 0.657894737 0.67109629763097 0.673572674645434 1.2114 0.935 3614339 ACon1_000120 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G01 compound treatment 0.0511 0.176 0.13 0.3242 0.375 0.35 -0.056603774 -0.0434022133690304 -0.0435623695849764 0.2525 0.6745 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G02 compound treatment -0.2013 -0.0767 -0.06 -0.2074 -0.157 -0.15 -0.544444444 -0.53124288336903 -0.533203194683691 -0.4256 -0.7658 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G03 mock treatment -0.8486 -0.724 -0.55 0.0822 0.133 0.12 -1.68 -1.66679843936903 -1.67294900428433 -1.214 -0.6874 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G04 mock treatment -1.6847 -1.56 -1.19 -1.3031 -1.25 -1.16 -2.509803922 -2.49660236136903 -2.50581494192383 -2.8038 -0.9324 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G05 compound treatment -4.0673 -3.94 -3.01 -3.2568 -3.21 -2.97 -1.693877551 -1.68067599036903 -1.68687776410255 -4.4251 -0.9723 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G06 compound treatment -1.0422 -0.918 -0.7 -2.2769 -2.23 -2.06 -0.595959596 -0.58275803536903 -0.584908440026121 -1.9323 -0.857 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G07 compound treatment 0.9007 1.03 0.78 0.158 0.208 0.19 -0.279761905 -0.26656034436903 -0.267543964621583 0.4087 0.4813 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G08 compound treatment -2.9919 -2.87 -2.19 -2.7656 -2.72 -2.51 -3.410764873 -3.39756331236903 -3.41010048135899 -4.6837 -0.9822 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G09 compound treatment -0.4885 -0.364 -0.28 -0.4812 -0.431 -0.4 -1.015957447 -1.00275588636903 -1.0064561029205 -0.9717 -0.8694 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G10 compound treatment -0.0948 0.0298 0.02 -0.7682 -0.718 -0.66 -0.407582938 -0.39438137736903 -0.395836663266594 -0.5992 -0.7741 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G11 compound treatment -1.297 -1.17 -0.89 -4.0549 -4.0 -3.71 -3.451754386 -3.43855282536903 -3.4512412475967 -4.65 -0.9039 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G12 compound treatment -0.459 -0.334 -0.26 -1.5166 -1.47 -1.36 -1.674418605 -1.66121704436903 -1.66734701367334 -1.8938 -0.8746 3554892 ACon1_000130 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G13 compound treatment -0.0508 0.0738 0.06 -0.0229 0.0275 0.03 -0.013157895 4.36656309696012E-5 4.38267592089268E-5 0.0472 0.7642 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G14 compound treatment 0.0341 0.159 0.12 -0.6513 -0.601 -0.56 -1.974842767 -1.96164120636903 -1.96887975501134 -1.3881 -0.6773 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G15 compound treatment -0.1908 -0.0661 -0.05 -0.9053 -0.855 -0.79 -1.658291457 -1.64508989636903 -1.651160355736 -1.4395 -0.7858 3559582 ACon1_000133 CC1=CC[C@H](O)[C@@]2(C)C[C@@H](O)[C@@H]3[C@@H](OC(=O)C3=C)[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G16 compound treatment -1.6667 -1.54 -1.18 -2.1402 -2.09 -1.94 -3.715025907 -3.70182434636903 -3.71548425293578 -3.9418 -0.9059 3552120 ACon1_000134 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G17 compound treatment -3.6912 -3.57 -2.72 -1.9733 -1.92 -1.78 -2.6875 -2.67429843936903 -2.68416672683902 -4.1491 -0.9839 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G18 compound treatment -0.2744 -0.15 -0.11 -1.6303 -1.58 -1.46 -2.140776699 -2.12757513836903 -2.13542599105262 -2.1436 -0.8273 3559321 ACon1_000136 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[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(C)(C)C6CC[C@]54C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G19 mock treatment -1.5395 -1.41 -1.08 -2.0459 -2.0 -1.85 -4.401315789 -4.38811422836903 -4.40430657699372 -4.233 -0.8645 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G20 mock treatment -3.2908 -3.17 -2.42 -3.3029 -3.25 -3.01 -4.759259259 -4.74605769836903 -4.76357087529319 -5.884 -0.9596 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G21 compound treatment -2.029 -1.9 -1.45 -1.4299 -1.38 -1.28 -1.965116279 -1.95191471836903 -1.95911737581153 -2.7076 -0.9833 3559673 ACon1_000137 CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H]21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G22 compound treatment 0.0273 0.152 0.12 -0.8252 -0.775 -0.72 0.044554455 0.0577560156309696 0.0579691380547715 -0.3139 -0.4304 3557624 ACon1_000138 COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G23 compound treatment -1.6286 -1.5 -1.15 -2.0764 -2.03 -1.88 -5.011428571 -4.99822701036903 -5.01667070395704 -4.6421 -0.8475 895 ACon1_000139 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 G24 compound treatment 0.1397 0.264 0.2 -0.6012 -0.551 -0.51 -1.487951807 -1.47475024636903 -1.48019214438736 -1.0326 -0.6542 3551965 ACon1_000140 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@@]13O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H01 compound treatment -4.6047 -4.48 -3.42 -5.4786 -5.43 -5.03 -5.433333333 -5.42013177236903 -5.44013231444301 -8.0167 -0.9827 3559838 ACon1_000141 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=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[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)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H02 compound treatment -1.0604 -0.936 -0.71 -1.5854 -1.54 -1.42 -1.275 -1.26179843936903 -1.26645453516805 -1.9641 -0.966 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H03 mock treatment -2.1715 -2.05 -1.56 -2.8512 -2.8 -2.59 -2.61827957 -2.60507800936903 -2.61469087018507 -3.9088 -0.9771 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H04 mock treatment 0.0383 0.163 0.12 -0.1824 -0.132 -0.12 0.437086093 0.45028765363097 0.451949236326754 0.2621 0.541 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H05 compound treatment -0.0422 0.0825 0.06 -0.8048 -0.754 -0.7 -1.648829431 -1.63562787036903 -1.64166341441345 -1.3148 -0.7365 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H06 compound treatment 0.6688 0.793 0.61 0.0759 0.126 0.12 0.285106383 0.29830794363097 0.299408714023308 0.59 0.8606 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H07 compound treatment -1.7972 -1.67 -1.28 -1.9614 -1.91 -1.77 -2.128342246 -2.11514068536903 -2.12294565433413 -2.9843 -0.9803 3558770 ACon1_000145 Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H08 compound treatment 1.4279 1.55 0.98 -1.4407 -1.39 -1.29 -0.805 -0.79179843936903 -0.794720212983732 -0.6339 -0.3512 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H09 compound treatment 1.2083 1.33 0.93 -0.5064 -0.456 -0.42 0.128205128 0.14140668863097 0.141928485986511 0.3722 0.3625 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H10 compound treatment 2.013 2.14 1.1 0.5866 0.637 0.59 -0.493023256 -0.47982169536903 -0.481592260072855 0.6994 0.5217 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H11 compound treatment -1.266 -1.14 -0.87 -2.1963 -2.15 -1.99 -2.608355091 -2.59515353036903 -2.60472976938912 -3.154 -0.9304 3557869 ACon1_000149 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H12 compound treatment 0.6036 0.728 0.56 -0.2911 -0.241 -0.22 0.2 0.21320156063097 0.213988284452958 0.3156 0.4964 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H13 compound treatment -5.0929 -4.97 -3.79 -6.4154 -6.37 -5.89 -6.636842105 -6.62364054436903 -6.64808209061813 -9.43 -0.9762 3553324 ACon1_000151 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C2(O)C=CCCC2=O)O[C@H]1Oc3ccccc3COC(=O)C4(O)C=CCCC4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H14 compound treatment 0.2871 0.412 0.31 -0.6025 -0.552 -0.51 -1.247524752 -1.23432319136903 -1.23887790220608 -0.8291 -0.6023 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H15 compound treatment -2.0667 -1.94 -1.48 -1.8715 -1.82 -1.69 -2.739549839 -2.72634827836903 -2.73640863220172 -3.4091 -0.9632 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H16 compound treatment -0.0481 0.0766 0.06 -0.4588 -0.409 -0.38 -0.640522876 -0.62732131536903 -0.629636160632739 -0.5482 -0.744 3557708 ACon1_000154 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H17 compound treatment 0.2613 0.386 0.29 -1.2316 -1.18 -1.09 -2.409594096 -2.39639253536903 -2.40523533693591 -1.8501 -0.6959 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H18 compound treatment -0.0151 0.11 0.08 -1.1303 -1.08 -1.0 -0.088948787 -0.0757472263690304 -0.0760267372096532 -0.573 -0.5694 3557644 ACon1_000156 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(CCC(C)(C)CC98)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[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(=O)O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H19 mock treatment -0.7173 -0.593 -0.45 -1.9324 -1.88 -1.74 -0.963133641 -0.94993208036903 -0.953437374583038 -1.8177 -0.8922 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H20 mock treatment 0.3259 0.451 0.34 -2.7273 -2.68 -2.48 -0.162037037 -0.14883547636903 -0.149384686301969 -1.3189 -0.5261 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H21 compound treatment 0.2572 0.382 0.29 -0.438 -0.388 -0.36 -0.398268398 -0.38506683736903 -0.386487752174341 -0.2622 -0.435 3559541 ACon1_000157 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C(=C)[C@H](O)C[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H22 compound treatment 0.1709 0.296 0.23 -2.3586 -2.31 -2.14 -0.882129278 -0.86892771736903 -0.872134101660107 -1.6074 -0.693 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H23 compound treatment -0.7421 -0.617 -0.47 -1.6416 -1.59 -1.47 -1.240825688 -1.22762412736903 -1.23215411834372 -1.8341 -0.9274 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 H24 compound treatment 1.1947 1.32 0.92 0.4684 0.519 0.48 0.913194444 0.92639600463097 0.929814449614585 1.3459 0.9654 3557750 ACon1_000160 O[C@@H]1C=C(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I01 compound treatment -3.6895 -3.56 -2.72 -1.8967 -1.85 -1.71 -2.248704663 -2.23550310236903 -2.24375221433405 -3.8531 -0.9832 3559527 ACon1_000161 CC1=CC[C@@H]2[C@H]1[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](CC2=C)OC(=O)/C(=C/CO)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I02 compound treatment 0.3681 0.493 0.38 1.5704 1.62 1.18 0.424050633 0.43725219363097 0.438865674864072 1.1521 0.8765 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I03 compound treatment 2.9398 3.06 1.23 2.3925 2.44 1.37 0.640243902 0.65344546263097 0.655856707231152 1.8753 0.962 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I04 compound treatment 0.1814 0.306 0.23 1.2429 1.29 1.07 -0.201405152 -0.18820359136903 -0.188898071504521 0.6453 0.5791 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I05 mock treatment -1.0263 -0.902 -0.69 -1.2762 -1.23 -1.14 -0.692307692 -0.67910613136903 -0.681612065048058 -1.4461 -0.9692 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I06 mock treatment -0.5235 -0.399 -0.3 -0.4121 -0.362 -0.34 -0.403846154 -0.39064459336903 -0.392086090357255 -0.5955 -0.9945 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I07 compound treatment -3.9568 -3.83 -2.92 -1.9007 -1.85 -1.71 -2.146919431 -2.13371787036903 -2.14159139002364 -3.914 -0.9763 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I08 compound treatment -1.3244 -1.2 -0.92 -1.5 -1.45 -1.34 -1.965753425 -1.95255186436903 -1.95975687291034 -2.4351 -0.9565 3557649 ACon1_000166 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I09 compound treatment -1.4078 -1.28 -0.98 -2.056 -2.01 -1.86 -3.071428571 -3.05822701036903 -3.06951201238771 -3.4098 -0.9169 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I10 compound treatment -0.634 -0.509 -0.39 -1.8492 -1.8 -1.67 -1.255033557 -1.24183199636903 -1.24641441505095 -1.9057 -0.9004 3555603 ACon1_000168 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I11 compound treatment -1.5615 -1.44 -1.1 -2.5843 -2.53 -2.35 -2.177710843 -2.16450928236903 -2.1724964237873 -3.242 -0.959 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I12 compound treatment -1.0947 -0.97 -0.74 -1.6857 -1.64 -1.51 -0.899159664 -0.88595810336903 -0.889227330588293 -1.8151 -0.9524 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I13 compound treatment -3.9515 -3.83 -2.92 -3.7887 -3.74 -3.46 -2.339285714 -2.32608415336903 -2.33466751368773 -5.0325 -0.9877 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I14 compound treatment 0.2237 0.348 0.27 1.4688 1.52 1.15 0.655737705 0.66893926563097 0.67140768309554 1.205 0.8874 3553879 ACon1_000172 CC1(C)O[C@H]2CC(=O)OC[C@]23C4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]65[C@]4(C)C(=O)C(=C13)O)c7ccoc7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I15 compound treatment 2.5217 2.65 1.18 -0.5225 -0.472 -0.44 0.464646465 0.47784802563097 0.479611307400303 0.7043 0.5238 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I16 compound treatment 1.0784 1.2 0.88 0.454 0.504 0.47 -0.151960784 -0.13875922336903 -0.139271251452793 0.7 0.693 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I17 compound treatment -0.4036 -0.279 -0.21 -0.1857 -0.135 -0.13 -0.520833333 -0.50763177236903 -0.50950495756964 -0.4894 -0.8644 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I18 compound treatment 0.9336 1.06 0.81 0.8118 0.862 0.8 0.550802139 0.56400369963097 0.566084899903969 1.254 0.9883 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I19 compound treatment -3.4017 -3.28 -2.5 -2.7697 -2.72 -2.52 -2.810810811 -2.79760925036903 -2.80793256055197 -4.5188 -0.9985 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I20 compound treatment -1.1124 -0.988 -0.75 -1.5157 -1.47 -1.36 -1.917721519 -1.90451995836903 -1.91154772691006 -2.3222 -0.9431 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I21 mock treatment -0.8863 -0.762 -0.58 -2.5405 -2.49 -2.31 -3.229166667 -3.21596510636903 -3.22783216940729 -3.5304 -0.8806 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I22 mock treatment -1.051 -0.926 -0.71 -2.1416 -2.09 -1.94 -1.61097852 -1.59777695936903 -1.60367283176527 -2.452 -0.9388 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I23 compound treatment -1.1236 -0.999 -0.76 -2.7191 -2.67 -2.47 -1.925925926 -1.91272436536903 -1.91978240855914 -2.9753 -0.9238 1539 ACon1_000179 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 I24 compound treatment 0.6015 0.726 0.55 -0.8254 -0.775 -0.72 -1.382608696 -1.36940713536903 -1.3744603123355 -0.888 -0.5393 3559836 ACon1_000180 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=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[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)[C@]3(C)CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J01 compound treatment -1.8383 -1.71 -1.31 -1.3117 -1.26 -1.17 -2.012396694 -1.99919513336903 -2.00657225777454 -2.5878 -0.9712 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J02 compound treatment -0.9291 -0.804 -0.61 -2.0541 -2.0 -1.86 0.369888476 0.38309003663097 0.384503656948251 -1.2036 -0.6043 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J03 compound treatment -2.7929 -2.67 -2.04 -3.8684 -3.82 -3.54 -3.159340659 -3.14613909836903 -3.15774850014194 -5.0399 -0.9769 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J04 compound treatment 1.726 1.85 1.05 0.4729 0.523 0.48 0.466216216 0.47941777663097 0.481186850855586 1.164 0.9291 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J05 mock treatment -1.6 -1.48 -1.13 -3.4211 -3.37 -3.12 -2.731092437 -2.71789087636903 -2.72792002198915 -4.027 -0.9375 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J06 mock treatment -0.384 -0.259 -0.2 -0.9467 -0.896 -0.83 -0.967105263 -0.95390370236903 -0.957423652055681 -1.1463 -0.8938 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J07 compound treatment 1.0186 1.14 0.86 0.6339 0.684 0.63 0.394871795 0.40807335563097 0.40957916557459 1.1015 0.9599 3559346 ACon1_000185 C[C@H]1[C@H]2[C@H](CC3C4C[C@H](OC5OC(C)C(O)C(O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5O)C7C[C@@H](O)CC[C@]7(C)C4CC[C@]23C)OC81OCC(C)CC8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J08 compound treatment 2.6916 2.82 1.2 -0.0297 0.0206 0.02 0.398373984 0.41157554463097 0.413094277817306 0.9413 0.7426 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J09 compound treatment 0.7147 0.839 0.64 0.8233 0.874 0.81 0.712446352 0.72564791263097 0.728325587679657 1.2573 0.9955 3554184 ACon1_000187 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J10 compound treatment 0.5 0.625 0.48 0.1 0.15 0.14 -0.976744186 -0.96354262536903 -0.967098143136515 -0.2028 -0.1865 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J11 compound treatment -2.5931 -2.47 -1.88 -3.5077 -3.46 -3.2 -5.621212121 -5.60801056036903 -5.62870438403874 -6.1856 -0.9172 3199169 ACon1_000189 C[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J12 compound treatment 1.6071 1.73 1.03 0.073 0.123 0.11 0.703448276 0.71664983663097 0.719294308354502 1.0734 0.8533 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J13 compound treatment -1.3689 -1.24 -0.95 -1.5256 -1.48 -1.37 -1.855882353 -1.84268079236903 -1.84948037146867 -2.4047 -0.9667 3552568 ACon1_000191 C[C@@H](C1CC[C@H]2C3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)C3CC[C@]12C)C6CC(=C(CO)C(=O)O6)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J14 compound treatment -1.0695 -0.945 -0.72 -4.8626 -4.81 -4.46 -1.358267717 -1.34506615636903 -1.35002951397408 -3.7684 -0.7998 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J15 compound treatment -0.5746 -0.45 -0.34 -2.109 -2.06 -1.91 0.87966805 0.89286961063097 0.896164341638256 -0.7814 -0.3661 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J16 compound treatment 3.5938 3.72 1.29 1.9246 1.97 1.27 4.688 4.70120156063097 1.74533179609995 2.4844 0.9884 3557677 ACon1_000194 CC1(C)CC[C@@]2([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]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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J17 compound treatment -1.17 -1.05 -0.8 -1.0281 -0.978 -0.91 -1.527027027 -1.51382546636903 -1.51941155379353 -1.8605 -0.9589 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J18 compound treatment 2.1865 2.31 1.13 1.2096 1.26 1.06 3.114649682 3.12785124263097 1.57906298749446 2.1768 0.9837 3557646 ACon1_000196 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(CCC(C)(C)CC98)[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J19 compound treatment -1.3977 -1.27 -0.97 -1.5556 -1.51 -1.39 -1.80474934 -1.79154777936903 -1.79815867523719 -2.4038 -0.9717 3559382 ACon1_000197 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J20 compound treatment 0.3643 0.489 0.37 0.1855 0.236 0.22 0.303867403 0.31706896363097 0.318238963072641 0.5253 0.9784 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J21 mock treatment -1.2197 -1.1 -0.84 -1.9443 -1.89 -1.75 -2.518072289 -2.50487072836903 -2.51411381958833 -2.9465 -0.9274 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J22 mock treatment -0.1925 -0.0679 -0.05 -1.0 -0.95 -0.88 -2.01369863 -2.00049706936903 -2.00787899797984 -1.6969 -0.7739 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J23 compound treatment -1.8371 -1.71 -1.31 -2.5637 -2.51 -2.33 -3.112676056 -3.09947449536903 -3.11091170255427 -3.8942 -0.95 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 J24 compound treatment 1.3415 1.47 0.96 0.292 0.342 0.32 0.624113475 0.63731503563097 0.639666758194155 1.1078 0.9247 3557731 ACon1_000200 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occ(c4ccc(O)cc4)c(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K01 compound treatment -0.0774 0.0473 0.04 -1.226 -1.18 -1.09 -0.180645161 -0.16744360036903 -0.168061475157845 -0.7047 -0.6394 3558170 ACon1_000201 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)C(O)CO)\CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K02 compound treatment -0.9786 -0.854 -0.65 -1.7523 -1.7 -1.58 -1.673076923 -1.65987536236903 -1.66600038080343 -2.248 -0.9429 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K03 compound treatment -0.5016 -0.377 -0.29 -2.2254 -2.18 -2.01 -3.315436242 -3.30223468136903 -3.31442008321103 -3.2424 -0.8337 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K04 compound treatment -1.3739 -1.25 -0.95 -2.4527 -2.4 -2.22 -3.075144509 -3.06194294836903 -3.07324166237432 -3.609 -0.9226 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K05 compound treatment -1.9865 -1.86 -1.42 -1.2607 -1.21 -1.12 -0.955555556 -0.94235399536903 -0.945831326091697 -2.0134 -0.9861 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K06 compound treatment -0.6709 -0.546 -0.42 -1.5123 -1.46 -1.35 -2.070422535 -2.05722097436903 -2.06481221686669 -2.2144 -0.8843 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K07 mock treatment -2.4294 -2.3 -1.76 -2.2013 -2.15 -1.99 -5.331125828 -5.31792426736903 -5.3375476589253 -5.247 -0.88 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K08 mock treatment -3.2903 -3.17 -2.42 -1.3683 -1.32 -1.22 -4.115671642 -4.10247008136903 -4.11760838960868 -4.4766 -0.9085 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K09 compound treatment -0.8585 -0.734 -0.56 -1.5674 -1.52 -1.4 -1.172619048 -1.15941748736903 -1.16369579262272 -1.8063 -0.9466 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K10 compound treatment -0.423 -0.298 -0.23 -0.1879 -0.138 -0.13 -0.402298851 -0.38909729036903 -0.390533077736151 -0.4304 -0.9165 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K11 compound treatment 0.4274 0.552 0.42 0.9746 1.02 0.95 0.939698492 0.95290005263097 0.956416298802714 1.3434 0.9516 3054523 ACon1_000209 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K12 compound treatment -1.7246 -1.6 -1.22 -2.2286 -2.18 -2.02 -2.844660194 -2.83145863336903 -2.84190684937295 -3.5102 -0.9506 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K13 compound treatment 0.1608 0.285 0.22 0.0685 0.119 0.11 -0.102564103 -0.0893625423690304 -0.0896922943683455 0.1375 0.5288 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K14 compound treatment 0.2604 0.385 0.29 -0.6106 -0.56 -0.52 -0.679487179 -0.66628561836903 -0.668744243749951 -0.516 -0.576 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K15 mock treatment -0.791 -0.666 -0.51 -1.3413 -1.29 -1.2 -1.699421965 -1.68622040436903 -1.69244263725191 -1.9609 -0.9191 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K16 mock treatment -1.7281 -1.6 -1.22 -1.9832 -1.93 -1.79 -2.823529412 -2.81032785136903 -2.82069809378999 -3.3683 -0.9468 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K17 compound treatment -2.511 -2.39 -1.82 -2.2064 -2.16 -2.0 -2.296116505 -2.28291494436903 -2.2913390082689 -3.527 -0.9955 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K18 compound treatment 1.0585 1.18 0.88 1.3712 1.42 1.12 1.941441441 1.95464300163097 1.35740448412001 1.9364 0.985 3557612 ACon1_000214 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3OC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K19 compound treatment -0.1179 0.00677 0.01 -1.0165 -0.966 -0.89 -1.09 -1.07679843936903 -1.08077187643593 -1.1375 -0.8108 3559756 ACon1_000215 CC(=CCC[C@](C)(O)C1CC[C@]2(C)C1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K20 compound treatment 1.2934 1.42 0.95 0.2903 0.341 0.32 1.264150943 1.27735250363097 1.13842336565617 1.3873 0.9155 3559323 ACon1_000216 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K21 compound treatment -0.8814 -0.757 -0.58 -2.2674 -2.22 -2.05 -2.12568306 -2.11248149936903 -2.12027665581228 -2.7428 -0.9121 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K22 compound treatment -2.6044 -2.48 -1.89 -1.8435 -1.79 -1.66 -3.626373626 -3.61317206536903 -3.62650484083444 -4.1449 -0.9389 3559843 ACon1_000218 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K23 mock treatment -1.2259 -1.1 -0.84 -3.3276 -3.28 -3.03 -4.063583815 -4.05038225436903 -4.06532835606847 -4.5844 -0.8915 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 K24 mock treatment -0.6827 -0.558 -0.43 -1.9161 -1.87 -1.73 -2.114942529 -2.10174096836903 -2.10949649174593 -2.4613 -0.8918 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L01 compound treatment -3.7857 -3.66 -2.79 -5.8439 -5.79 -5.36 -5.594444444 -5.58124288336903 -5.60183793304716 -7.9445 -0.9637 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L02 compound treatment -2.4346 -2.31 -1.76 -2.114 -2.06 -1.91 -2.200873362 -2.18767180136903 -2.19574441357569 -3.3887 -0.9958 3559553 ACon1_000220 C/C=C(\C)/C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)C)[C@H]1C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L03 compound treatment -2.3101 -2.19 -1.67 -2.5966 -2.55 -2.36 -2.965732087 -2.95253052636903 -2.9634255033728 -4.0351 -0.9751 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L04 compound treatment 5.1768 5.3 1.38 1.7081 1.76 1.22 2.789855072 2.80305663263097 1.5299870826168 2.3859 0.9958 3559775 ACon1_000222 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L05 compound treatment -0.666 -0.541 -0.41 -2.462 -2.41 -2.23 -3.17578125 -3.16257968936903 -3.17424975769873 -3.3604 -0.861 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L06 compound treatment 0.0348 0.159 0.12 -1.3591 -1.31 -1.21 -0.902017291 -0.888815730369031 -0.892095502366805 -1.1445 -0.7581 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L07 mock treatment -0.4866 -0.362 -0.28 -1.2906 -1.24 -1.15 -1.89673913 -1.88353756936903 -1.89048791190427 -1.914 -0.8586 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L08 mock treatment -0.4686 -0.344 -0.26 -1.0827 -1.03 -0.96 -0.714285714 -0.70108415336903 -0.703671186986615 -1.1097 -0.9128 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L09 compound treatment 1.5066 1.63 1.0 0.8655 0.916 0.85 1.404844291 1.41804585163097 1.19308883000469 1.7576 0.9905 3559831 ACon1_000225 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]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)(C)C5CC[C@]43C)C2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L10 compound treatment -0.9405 -0.816 -0.62 -3.0482 -3.0 -2.78 -2.63028169 -2.61708012936903 -2.62673727857438 -3.4787 -0.8984 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L11 compound treatment -0.6709 -0.546 -0.42 -1.8902 -1.84 -1.7 -0.964824121 -0.95162256036903 -0.95513409253403 -1.7758 -0.8891 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L12 compound treatment 0.2921 0.417 0.32 0.1082 0.159 0.15 0.46366782 0.47686938063097 0.47862905115406 0.5447 0.9184 3180152 ACon1_000228 CC(=C)[C@@H]1CC[C@]2(COC(=O)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L13 compound treatment -5.5584 -5.43 -4.15 -5.6414 -5.59 -5.18 -6.244047619 -6.23084605836903 -6.25383817442462 -8.9937 -0.9865 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L14 compound treatment 0.8768 1.0 0.76 0.5537 0.604 0.56 -0.021978022 -0.0087764613690304 -0.00880884692573712 0.7591 0.8015 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L15 mock treatment -2.6705 -2.55 -1.94 -2.7472 -2.7 -2.5 -3.384615385 -3.37141382436903 -3.383854500514 -4.5171 -0.9751 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L16 mock treatment 3.4511 3.58 1.27 1.6307 1.68 1.2 1.966216216 1.97941777663097 1.36368560186049 2.2143 0.9986 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L17 compound treatment -0.2524 -0.128 -0.1 -1.6791 -1.63 -1.51 -0.81988743 -0.80668586936903 -0.809662578303129 -1.3945 -0.8133 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L18 compound treatment -1.75 -1.63 -1.24 -2.7516 -2.7 -2.5 -2.491139241 -2.47793768036903 -2.48708138736995 -3.5962 -0.9618 3557784 ACon1_000232 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L19 compound treatment -1.2401 -1.12 -0.85 -1.0 -0.95 -0.88 -1.694117647 -1.68091608636903 -1.68711874606812 -1.9732 -0.9467 3555882 ACon1_000233 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L20 compound treatment 0.555 0.68 0.52 -1.6829 -1.63 -1.51 -1.418994413 -1.40579285236903 -1.41098029434866 -1.388 -0.6511 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L21 compound treatment 0.1693 0.294 0.22 -0.2356 -0.185 -0.17 -0.225454545 -0.21225298436903 -0.213036207899839 -0.0926 -0.2617 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L22 compound treatment 0.1158 0.24 0.18 -0.7454 -0.695 -0.64 -1.280851064 -1.26764950336903 -1.27232718987039 -1.0002 -0.6957 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L23 mock treatment -2.7074 -2.58 -1.97 -3.0743 -3.02 -2.8 -3.368 -3.35479843936903 -3.36717780395909 -4.6986 -0.9784 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 L24 mock treatment 0.5519 0.677 0.52 0.1745 0.225 0.21 -0.111111111 -0.0979095503690304 -0.0982708412312901 0.3615 0.6396 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M01 compound treatment -3.5668 -3.44 -2.63 -2.538 -2.49 -2.3 -1.962025316 -1.94882375536903 -1.95601500701216 -3.9758 -0.993 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M02 compound treatment -0.4025 -0.278 -0.21 1.0423 1.09 0.99 -0.294444444 -0.28124288336903 -0.282280682883519 0.2871 0.2728 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M03 compound treatment -0.2739 -0.149 -0.11 -0.4706 -0.42 -0.39 0.032110092 0.0453116526309696 0.045478854767919 -0.2642 -0.6475 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M04 compound treatment 5.1022 5.23 1.38 2.3667 2.42 1.36 1.43627451 1.44947607063097 1.20451248308931 2.2786 0.9982 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M05 compound treatment 0.0765 0.201 0.15 -3.348 -3.3 -3.05 -1.60199005 -1.58878848936903 -1.59465119388671 -2.595 -0.7526 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M06 compound treatment 1.8447 1.97 1.07 1.0817 1.13 1.01 1.0 1.01320156063097 1.01694032221351 1.7893 0.9996 3558910 ACon1_000242 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M07 compound treatment -0.4298 -0.305 -0.23 -0.7922 -0.742 -0.69 -1.502793296 -1.48959173536903 -1.49508839918229 -1.3942 -0.839 3559317 ACon1_000243 C[C@@H]1CC[C@@H](/C=C(\C)/C(=O)O)C2=C(C)C[C@@H](OC(=O)C)[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M08 compound treatment -2.2103 -2.09 -1.59 -3.486 -3.44 -3.18 -4.271084337 -4.25788277636903 -4.27359456478882 -5.223 -0.9393 3552818 ACon1_000244 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M09 mock treatment -1.6179 -1.49 -1.14 -2.4359 -2.39 -2.21 -3.522058824 -3.50885726336903 -3.52180511229133 -3.9666 -0.9202 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M10 mock treatment -1.0174 -0.893 -0.68 -1.9425 -1.89 -1.75 -1.133333333 -1.12013177236903 -1.12426511148006 -2.054 -0.9377 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M11 compound treatment -2.963 -2.84 -2.17 -4.9864 -4.94 -4.57 -2.451612903 -2.43841134236903 -2.44740919531706 -5.3024 -0.9437 3553135 ACon1_000245 C[C@H]1CC[C@H](OC(=O)C)[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)C)[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M12 compound treatment -0.5748 -0.45 -0.34 -2.8475 -2.8 -2.59 -3.189189189 -3.17598762836903 -3.18770717262651 -3.5341 -0.8575 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M13 mock treatment -4.4846 -4.36 -3.33 -1.736 -1.69 -1.56 -2.018404908 -2.00520334736903 -2.0126026423678 -3.984 -0.9508 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M14 mock treatment -0.371 -0.246 -0.19 1.3061 1.36 1.1 0.530201342 0.54340290263097 0.545408084990668 0.8391 0.6775 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M15 compound treatment 3.8074 3.93 1.3 4.2155 4.27 1.59 3.040462428 3.05366398863097 1.56846823773011 2.5732 0.9962 3551999 ACon1_000247 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](OC(=O)/C(=C\C)/C)[C@](C)(CO)C2C3[C@H](C)CC(=O)C2[C@@]31C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M16 compound treatment 2.5061 2.63 1.18 0.1024 0.153 0.14 0.489655172 0.50285673263097 0.504712297709561 1.0517 0.8171 3552704 ACon1_000248 C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M17 compound treatment -1.8596 -1.74 -1.32 -2.8496 -2.8 -2.59 -1.981042654 -1.96784109336903 -1.97510251988701 -3.4013 -0.967 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M18 compound treatment 0.9405 1.07 0.81 0.3287 0.379 0.35 1.284313725 1.29751528563097 1.14663428913717 1.3339 0.9208 3557806 ACon1_000250 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M19 compound treatment -2.2627 -2.14 -1.63 -2.3469 -2.3 -2.13 -2.625 -2.61179843936903 -2.62143609888898 -3.6832 -0.9824 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M20 compound treatment -2.9786 -2.85 -2.18 -3.044 -2.99 -2.77 -6.385542169 -6.37234060836903 -6.39585484599276 -6.5505 -0.897 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M21 compound treatment -1.3623 -1.24 -0.94 -2.3027 -2.25 -2.09 -2.955128205 -2.94192664436903 -2.95278249254771 -3.4542 -0.9245 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M22 compound treatment 0.2226 0.347 0.26 -1.1136 -1.06 -0.98 -0.532608696 -0.51940713536903 -0.521323772214915 -0.7164 -0.6257 3554833 ACon1_000254 COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OC(=O)C)n3ccc(=O)[nH]c3=O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M23 compound treatment -2.7406 -2.62 -2.0 -4.3333 -4.28 -3.97 -1.995454545 -1.98225298436903 -1.98956759144505 -4.5909 -0.9436 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 M24 compound treatment -0.6122 -0.488 -0.37 -2.418 -2.37 -2.19 -1.889830508 -1.87662894736903 -1.883553796763 -2.5681 -0.8812 3559343 ACon1_000256 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N01 compound treatment -1.3693 -1.24 -0.95 -1.0619 -1.01 -0.94 -1.12462908 -1.11142751936903 -1.11552873937564 -1.7332 -0.9967 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N02 compound treatment 0.0038 0.128 0.1 0.0815 0.132 0.12 -0.333333333 -0.32013177236903 -0.321313073719511 -0.0584 -0.1635 3559555 ACon1_000258 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(=C/C(=O)O)/C)C(=C)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N03 compound treatment -0.8393 -0.715 -0.55 -1.2256 -1.18 -1.09 -1.328125 -1.31492343936903 -1.31977556892559 -1.7052 -0.9497 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N04 compound treatment -4.5306 -4.41 -3.36 -6.0631 -6.01 -5.57 -2.658914729 -2.64571316836903 -2.65547597483979 -6.6888 -0.9521 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N05 compound treatment -1.0855 -0.961 -0.73 -1.3814 -1.33 -1.23 -1.09478673 -1.08158516936903 -1.08557626969556 -1.7617 -0.9794 3557638 ACon1_000261 COC(=O)c1ccccc1O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N06 compound treatment 0.9133 1.04 0.79 0.5108 0.561 0.52 0.044117647 0.0573192076309696 0.0575307182126338 0.7905 0.833 3614343 ACon1_000262 CC(C)C(NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N07 compound treatment 0.5417 0.666 0.51 0.1766 0.227 0.21 0.084210526 0.0974120866309696 0.0977715418285552 0.4713 0.8435 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N08 compound treatment 1.3594 1.48 0.97 1.2638 1.31 1.08 1.449704142 1.46290570263097 1.20931224060908 1.8803 0.9959 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N09 mock treatment -0.9436 -0.819 -0.62 -1.6393 -1.59 -1.47 -2.019444444 -2.00624288336903 -2.0136460143047 -2.3729 -0.9229 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N10 mock treatment -0.8177 -0.693 -0.53 -1.1413 -1.09 -1.01 -1.913907285 -1.90070572436903 -1.90771941820657 -1.99 -0.8954 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N11 compound treatment 0.0867 0.211 0.16 -1.1042 -1.05 -0.98 -2.037735849 -2.02453428836903 -2.03200491545252 -1.6435 -0.7272 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N12 compound treatment 0.1932 0.318 0.24 0.3726 0.423 0.39 0.310344828 0.32354638863097 0.324740290076629 0.5537 0.9823 3559523 ACon1_000266 CC(=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)C3CCC2=C)C1=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N13 mock treatment -3.4571 -3.33 -2.54 -3.0 -2.95 -2.73 -2.680412371 -2.66721081036903 -2.67705294415347 -4.5907 -0.9996 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N14 mock treatment -1.6661 -1.54 -1.18 -5.648 -5.6 -5.18 -2.647342995 -2.63414143436903 -2.64386154059514 -5.1982 -0.8756 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N15 compound treatment -2.1846 -2.06 -1.57 -3.1134 -3.06 -2.84 -2.232142857 -2.21894129636903 -2.22712929448818 -3.831 -0.9738 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N16 compound treatment 2.8917 3.02 1.22 1.9666 2.02 1.28 2.405660377 2.41886193763097 1.46135348238412 2.2885 0.997 3557681 ACon1_000268 CC1(C)CC[C@@]2([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]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[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N17 compound treatment -2.6329 -2.51 -1.91 -3.3903 -3.34 -3.09 -3.035483871 -3.02228231036903 -3.03343467474809 -4.642 -0.9801 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N18 compound treatment -0.8659 -0.741 -0.57 -1.5237 -1.47 -1.36 -1.902542373 -1.88934081236903 -1.89631256914485 -2.2091 -0.9191 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N19 compound treatment -0.2128 -0.0882 -0.07 -1.1234 -1.07 -0.99 -1.345323741 -1.33212218036903 -1.33703777409167 -1.3845 -0.8304 3558281 ACon1_000271 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N20 compound treatment 0.9799 1.1 0.84 1.428 1.48 1.14 1.626666667 1.63986822763097 1.26837706312725 1.8754 0.9868 3553516 ACon1_000272 CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]3OC(=O)C(=C)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N21 compound treatment 1.1298 1.25 0.9 0.7614 0.812 0.75 1.416893733 1.43009529363097 1.19750028981698 1.6456 0.9815 3559609 ACon1_000273 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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]6CC[C@@]7(C)C(CC[C@]8(C)C7CC[C@@]9%10OC[C@@]%11(CCC(C)(C)CC%11%10)[C@H](O)C[C@]98C)C6(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N22 compound treatment 1.3158 1.44 0.96 -0.597 -0.547 -0.51 -0.544502618 -0.53130105736903 -0.533261583348497 -0.0486 -0.0404 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N23 compound treatment -0.9879 -0.863 -0.66 -1.176 -1.13 -1.04 -0.993311037 -0.98010947636903 -0.983726126598672 -1.5501 -0.9827 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 N24 compound treatment 0.7816 0.906 0.69 0.3395 0.39 0.36 0.18902439 0.20222595063097 0.202972173934002 0.7248 0.8993 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O01 compound treatment -0.0722 0.0525 0.04 0.4693 0.52 0.48 0.097222222 0.11042378263097 0.110831251600956 0.3649 0.7366 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O02 compound treatment -0.1821 -0.0575 -0.04 -0.2574 -0.207 -0.19 -0.53038674 -0.51718517936903 -0.519093617092398 -0.4357 -0.785 3185117 ACon1_000278 CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O03 compound treatment -0.9031 -0.778 -0.59 -1.715 -1.66 -1.54 -1.673611111 -1.66040955036903 -1.66653653998236 -2.1951 -0.9355 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O04 compound treatment -4.9658 -4.84 -3.69 -3.2084 -3.16 -2.92 -6.795454545 -6.78225298436903 -6.80727981800835 -7.7514 -0.9363 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O05 compound treatment -0.0495 0.0752 0.06 -0.0635 -0.0132 -0.01 -0.542986425 -0.52978486436903 -0.531739795524761 -0.2809 -0.5251 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O06 compound treatment 0.2783 0.403 0.31 -0.5 -0.45 -0.42 -1.67965368 -1.66645211936903 -1.67260140634719 -1.0285 -0.5875 3614346 ACon1_000282 O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O07 compound treatment -1.6038 -1.48 -1.13 -2.4813 -2.43 -2.25 -3.244680851 -3.23147929036903 -3.24340360147853 -3.8239 -0.9313 3558551 ACon1_000283 CC1(C)CC[C@@]2([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]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)OC8OC(CO)C(O)C(O)C8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O08 compound treatment -1.5765 -1.45 -1.11 -2.8889 -2.84 -2.63 -2.38869258 -2.37549101936903 -2.38425669335531 -3.5337 -0.9505 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O09 compound treatment -0.6622 -0.538 -0.41 -2.1303 -2.08 -1.93 -1.482625483 -1.46942392236903 -1.47484616600039 -2.2003 -0.8943 3559591 ACon1_000285 C[C@@]1(O)C[C@@]2(CC1CC[C@H]23)CCC4C(C)(C)[C@H](CC[C@@]34C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O10 compound treatment -2.2328 -2.11 -1.61 -1.2759 -1.23 -1.13 -2.310160428 -2.29695886736903 -2.30543475400766 -2.915 -0.9615 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O11 mock treatment -3.2227 -3.1 -2.36 -1.1092 -1.06 -0.98 -5.579881657 -5.56668009636903 -5.58722140867575 -5.1568 -0.8391 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O12 mock treatment -1.5839 -1.46 -1.11 -2.6016 -2.55 -2.36 -1.766871166 -1.75366960536903 -1.76014072898725 -3.0231 -0.9599 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O13 compound treatment 0.1333 0.258 0.2 0.4802 0.53 0.49 0.119496855 0.13269841563097 0.133188079048104 0.4742 0.8689 3069775 ACon1_000287 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O14 compound treatment -0.0431 0.0816 0.06 -0.1697 -0.119 -0.11 0.219230769 0.23243232963097 0.233290015898273 0.1068 0.4023 3557505 ACon1_000288 CC(C)C(O)C(=O)O[C@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C1/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O15 compound treatment 0.3712 0.496 0.38 0.1131 0.163 0.15 -0.943037975 -0.92983641436903 -0.933267554626969 -0.233 -0.2288 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O16 compound treatment -5.7785 -5.65 -4.31 -4.2687 -4.22 -3.91 -6.875 -6.86179843936903 -6.8871187994919 -8.7224 -0.9673 3559243 ACon1_000290 COc1cc(cc(OC)c1O)C2C(CO)C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cc(OC)c(O)c(OC)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O17 compound treatment -1.1967 -1.07 -0.82 -1.4698 -1.42 -1.31 -1.799019608 -1.78581804736903 -1.79240780025566 -2.266 -0.9567 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O18 compound treatment 2.6777 2.8 1.2 -0.4299 -0.38 -0.35 1.75 1.76320156063097 1.30544949605111 1.2416 0.6877 3559322 ACon1_000292 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[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(C)(C)C6CC[C@]54C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O19 compound treatment -1.695 -1.57 -1.2 -3.1299 -3.08 -2.85 -2.890909091 -2.87770753036903 -2.88832640698586 -4.0058 -0.9465 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O20 compound treatment -0.9973 -0.873 -0.67 -0.8631 -0.813 -0.75 -1.091412742 -1.07821118136903 -1.08218983152059 -1.4438 -0.9776 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O21 compound treatment -2.1488 -2.02 -1.54 -1.6073 -1.56 -1.44 -2.040201005 -2.02699944436903 -2.03447916799452 -2.8988 -0.9883 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O22 compound treatment -2.4545 -2.33 -1.78 -1.9697 -1.92 -1.78 -2.218274112 -2.20507255136903 -2.21320937316452 -3.3304 -0.9943 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O23 compound treatment -2.6513 -2.53 -1.93 -1.3194 -1.27 -1.18 -4.777070064 -4.76386850336903 -4.78144740300433 -4.5522 -0.8609 2080073 ACon1_000297 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 O24 compound treatment -0.7961 -0.671 -0.51 -1.5304 -1.48 -1.37 -1.661654135 -1.64845257436903 -1.65453544217654 -2.0423 -0.9247 3559339 ACon1_000298 COc1c(O)c2c(=O)c(coc2cc1O[C@@H]3O[C@H](CO[C@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c5ccc(O)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P01 compound treatment -0.5041 -0.379 -0.29 -0.759 -0.709 -0.66 -0.921052632 -0.90785107136903 -0.911201084673576 -1.0722 -0.9245 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P02 compound treatment -2.6772 -2.55 -1.95 -1.2778 -1.23 -1.14 -1.552631579 -1.53943001836903 -1.54511058779897 -2.6729 -0.9777 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P03 compound treatment -0.9212 -0.797 -0.61 -1.044 -0.994 -0.92 -0.733606557 -0.72040499636903 -0.723063324809242 -1.2997 -0.9856 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P04 compound treatment 7.9061 8.03 1.48 3.3234 3.37 1.5 3.658227848 3.67142940863097 1.64755004267013 2.6715 0.9988 3554488 ACon1_000302 CN1CC(C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P05 compound treatment -0.1586 -0.034 -0.03 -1.1899 -1.14 -1.06 -0.96797153 -0.95476996936903 -0.9582931156218 -1.1775 -0.8259 3558904 ACon1_000303 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P06 compound treatment -1.8831 -1.76 -1.34 -2.7103 -2.66 -2.46 -0.802158273 -0.78895671236903 -0.79186799987697 -2.654 -0.9106 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P07 compound treatment -1.2434 -1.12 -0.85 -1.5775 -1.53 -1.41 -2.103030303 -2.08982874236903 -2.09754030906972 -2.5203 -0.944 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P08 compound treatment 2.2629 2.39 1.14 0.4555 0.506 0.47 0.522727273 0.53592883363097 0.537906436323277 1.2404 0.9211 3614349 ACon1_000306 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)cc2C(=O)N(Cc2c1O)C(CCC(=O)O)C(=O)O)/C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P09 compound treatment 0.4651 0.59 0.45 -0.2114 -0.161 -0.15 -0.55799373 -0.54479216936903 -0.546802478188566 -0.142 -0.1962 3559304 ACon1_000307 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P10 compound treatment -0.331 -0.206 -0.16 -1.3556 -1.31 -1.21 -2.0 -1.98679843936903 -1.99412981938855 -1.94 -0.8301 3559823 ACon1_000308 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P11 mock treatment -2.395 -2.27 -1.73 -2.9171 -2.87 -2.65 -2.86381323 -2.85061166936903 -2.86113056097983 -4.1847 -0.98 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P12 mock treatment 0.2143 0.339 0.26 -0.3581 -0.308 -0.29 -0.086486486 -0.0732849253690304 -0.0735553502027409 -0.0577 -0.1472 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P13 compound treatment -3.3 -3.18 -2.42 -2.7635 -2.71 -2.51 -5.688622754 -5.67542119336903 -5.69636376545634 -6.1383 -0.9188 3559341 ACon1_000309 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P14 compound treatment -1.4855 -1.36 -1.04 -0.6831 -0.633 -0.59 -1.497175141 -1.48397358036903 -1.48944951292516 -1.7978 -0.9423 3557710 ACon1_000310 CO[C@@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4C3CC[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](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P15 compound treatment -1.626 -1.5 -1.15 -2.1932 -2.14 -1.98 -3.822966507 -3.80976494636903 -3.82382315884465 -4.0147 -0.9006 3559388 ACon1_000311 COc1cc2occ(c3ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c(O)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P16 compound treatment 2.8735 3.0 1.22 2.506 2.56 1.39 1.975524476 1.98872603663097 1.36602120364095 2.2925 0.9984 3557667 ACon1_000312 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@]81CCC(=C)CO8 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P17 compound treatment -0.8459 -0.721 -0.55 -2.2941 -2.24 -2.08 -3.274038462 -3.26083690136903 -3.27286954344882 -3.4069 -0.8701 3614351 ACon1_000313 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P18 compound treatment 0.6941 0.819 0.62 -0.0485 0.00186 0.0 -0.028526149 -0.0153245883690304 -0.0153811368234432 0.3528 0.5646 3552822 ACon1_000314 C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]3(C[C@@H]4CC=C32)CC4=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P19 compound treatment -1.2305 -1.11 -0.84 -1.3424 -1.29 -1.2 -1.105555556 -1.09235399536903 -1.0963848331718 -1.811 -0.9901 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P20 compound treatment -0.5561 -0.431 -0.33 -0.9764 -0.926 -0.86 -0.130434783 -0.11723322236903 -0.117665818493061 -0.7531 -0.8132 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P21 compound treatment 1.8921 2.02 1.08 1.5836 1.63 1.18 1.864035088 1.87723664863097 1.33715122347775 2.0806 0.9962 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P22 compound treatment 0.299 0.424 0.32 -0.4958 -0.446 -0.41 -0.714285714 -0.70108415336903 -0.703671186986615 -0.4578 -0.5218 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P23 compound treatment 0.4171 0.542 0.41 -1.0612 -1.01 -0.94 -1.384976526 -1.37177496536903 -1.37683687973996 -1.0967 -0.6393 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2290 P24 compound treatment 0.1049 0.23 0.18 -0.1098 -0.0594 -0.06 0.455172414 0.46837397463097 0.470102296704931 0.3408 0.6752 3557792 ACon1_000320 C/C=C(\C)/C(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]3[C@H]4OC(=O)C(=C)[C@@H]4C[C@@H](O)[C@@]13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A01 compound treatment -0.8263 -0.702 -0.54 -0.3908 -0.34 -0.32 -0.651612903 -0.63841134236903 -0.640767110355826 -0.8611 -0.9648 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A02 compound treatment -1.0939 -0.969 -0.74 -0.8827 -0.832 -0.77 -0.689189189 -0.67598762836903 -0.678482054624792 -1.2638 -0.9986 3558065 ACon1_000322 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A03 compound treatment 0.0526 0.177 0.14 0.0143 0.0646 0.06 -0.005747126 0.0074544346309696 0.00748194184661231 0.117 0.7897 3557987 ACon1_000323 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A04 compound treatment 3.6479 3.77 1.29 2.1313 2.18 1.32 2.696078431 2.70927999163097 1.51440578878836 2.3794 0.9974 3558147 ACon1_000324 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@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A05 compound treatment -0.0744 0.0502 0.04 -0.5573 -0.507 -0.47 -0.027863777 -0.0146622163690304 -0.0147163206394988 -0.2574 -0.5462 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A06 compound treatment 0.0692 0.194 0.15 0.3187 0.369 0.34 -0.041791045 -0.0285894843690304 -0.0286949809157954 0.2661 0.7126 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A07 compound treatment -1.3025 -1.18 -0.9 -0.695 -0.645 -0.6 -0.905263158 -0.89206159736903 -0.895353346769242 -1.3805 -0.9846 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A08 compound treatment -1.4182 -1.29 -0.99 -2.4014 -2.35 -2.18 -2.428571429 -2.41536986836903 -2.42428269719043 -3.2265 -0.9477 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A09 compound treatment 0.1049 0.23 0.18 -0.3229 -0.273 -0.25 0.224852071 0.23805363163097 0.238932060767983 0.0933 0.2398 3558232 ACon1_000329 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](CC[C@@H]31)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A10 compound treatment 0.7543 0.879 0.67 -0.0457 0.00463 0.0 0.120437956 0.13363951663097 0.134132652755215 0.4672 0.683 3553751 ACon1_000330 CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)C13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A11 compound treatment 0.9341 1.06 0.81 -0.2695 -0.219 -0.2 1.006666667 1.01986822763097 1.0203668498006 0.9384 0.7124 3614354 ACon1_000331 CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A12 compound treatment -1.1023 -0.978 -0.75 -1.6393 -1.59 -1.47 -2.452229299 -2.43902773836903 -2.44802786584739 -2.6936 -0.9125 3614356 ACon1_000332 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A13 mock treatment 0.2218 0.346 0.26 0.3471 0.397 0.37 0.265306122 0.27850768263097 0.279535389125632 0.5264 0.9889 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A14 mock treatment 0.0818 0.206 0.16 -0.0562 -0.00586 -0.01 0.037593985 0.0507955456309696 0.0509829835919325 0.1172 0.7078 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A15 compound treatment 0.1737 0.298 0.23 0.3632 0.413 0.38 -0.034965035 -0.0217634743690304 -0.021843782616703 0.3399 0.7621 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A16 compound treatment 0.197 0.322 0.25 0.3049 0.355 0.33 0.228215768 0.24141732863097 0.242308169968681 0.4715 0.9893 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A17 compound treatment -0.6509 -0.526 -0.4 -1.0409 -0.991 -0.92 -1.164102564 -1.15090100336903 -1.15514788239478 -1.4283 -0.9343 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A18 compound treatment 0.5899 0.715 0.55 0.4202 0.471 0.44 0.630555556 0.64375711663097 0.646132610777115 0.9394 0.9877 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A19 compound treatment -0.412 -0.287 -0.22 -0.5699 -0.52 -0.48 -0.552238806 -0.53903724536903 -0.54102631824737 -0.7168 -0.9475 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A20 compound treatment -1.3796 -1.25 -0.96 -1.4941 -1.44 -1.34 -0.189724919 -0.17652335836903 -0.177174737893436 -1.427 -0.8628 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A21 compound treatment -0.9583 -0.834 -0.64 -1.4083 -1.36 -1.26 -1.439790576 -1.42658901536903 -1.43185319617172 -1.92 -0.9557 3557759 ACon1_000339 C[C@@H]1CC[C@]2(C)CC[C@]3(CO)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A22 compound treatment 1.337 1.46 0.96 1.5257 1.58 1.17 1.5 1.51320156063097 1.22687086179706 1.9371 0.9948 3557801 ACon1_000340 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC/C(=C/CC/C(=C/CC/C(=C/CCC(C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C)/C)/C)/C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A23 compound treatment -0.5249 -0.4 -0.31 -0.7746 -0.724 -0.67 -0.866242038 -0.85304047736903 -0.856188236994618 -1.0578 -0.9364 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 A24 compound treatment -1.4709 -1.35 -1.03 -1.1871 -1.14 -1.05 -1.071942446 -1.05874088536903 -1.06264768920934 -1.8144 -0.9999 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B01 compound treatment -1.0687 -0.944 -0.72 -0.7431 -0.693 -0.64 -0.816326531 -0.80312497036903 -0.806088539417742 -1.2517 -0.9957 3559333 ACon1_000343 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC3C(C)C(CC3C(CO)CO)OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B02 compound treatment -0.873 -0.748 -0.57 -2.4104 -2.36 -2.19 -1.403614458 -1.39041289736903 -1.39554358658877 -2.3972 -0.9029 3559681 ACon1_000344 CC(=O)OC[C@]12CCC[C@]3(C)[C@@H]2[C@@H](OC1=O)[C@H](OC(=O)C)[C@]4(C[C@H]5CC[C@H]43)CC5=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B03 compound treatment -0.5135 -0.389 -0.3 -0.7819 -0.732 -0.68 -0.896174863 -0.88297330236903 -0.886231515531718 -1.0741 -0.9305 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B04 compound treatment -2.4648 -2.34 -1.79 -2.9492 -2.9 -2.68 1.56445993 1.57766149063097 1.24845777891922 -1.86 -0.538 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B05 compound treatment -0.3832 -0.259 -0.2 -0.8091 -0.759 -0.7 0.181818182 0.19501974263097 0.195739374686344 -0.4066 -0.5381 3559255 ACon1_000347 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B06 compound treatment -1.1866 -1.06 -0.81 -1.0021 -0.952 -0.88 -0.721428571 -0.70822701036903 -0.710840401466093 -1.3871 -0.9962 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B07 compound treatment 0.2982 0.423 0.32 0.5431 0.593 0.55 -0.31627907 -0.30307750936903 -0.304195879684069 0.3279 0.4644 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B08 compound treatment 0.59 0.715 0.55 1.0036 1.05 0.97 -0.404166667 -0.39096510636903 -0.392407786065353 0.6507 0.5499 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B09 compound treatment -0.4155 -0.291 -0.22 -0.861 -0.811 -0.75 0.135802469 0.14900402963097 0.1495538615334 -0.4752 -0.5963 3559310 ACon1_000351 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]4O)[C@@H](O)[C@H](O)[C@H]3O)c(oc2c1)c5ccc(O)c(O)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B10 compound treatment -1.0703 -0.946 -0.72 -1.2535 -1.2 -1.11 -1.19047619 -1.17727462936903 -1.18161882831957 -1.742 -0.9803 3555614 ACon1_000352 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cccc4cc5COC(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B11 compound treatment -0.9202 -0.796 -0.61 -1.5769 -1.53 -1.41 -1.006389776 -0.99318821536903 -0.996853126762907 -1.7422 -0.9504 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B12 compound treatment 1.9279 2.05 1.09 2.283 2.33 1.35 2.374193548 2.38739510863097 1.45511903379037 2.246 0.993 3552679 ACon1_000354 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B13 mock treatment 0.2598 0.384 0.29 -0.0859 -0.0356 -0.03 0.432258065 0.44545962563097 0.447103392675548 0.4085 0.7624 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B14 mock treatment -1.0458 -0.921 -0.7 0.3007 0.351 0.33 -0.055172414 -0.0419708533690304 -0.0421257277990152 -0.2425 -0.3127 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B15 compound treatment 1.1636 1.29 0.91 0.4459 0.496 0.46 0.44047619 0.45367775063097 0.455351842944699 1.0545 0.9433 3559749 ACon1_000355 CC(C)CC(=O)O[C@@H]1C/C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)/C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B16 compound treatment 0.5345 0.659 0.5 0.5198 0.57 0.53 0.333333333 0.34653489363097 0.347813623745153 0.796 0.9853 3554812 ACon1_000356 COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B17 compound treatment -4.1388 -4.01 -3.06 0.3369 0.387 0.36 0.457317073 0.47051863363097 0.47225486959787 -1.2889 -0.4131 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B18 compound treatment 1.1652 1.29 0.91 1.0167 1.07 0.98 1.396396396 1.40959795663097 1.18997186702554 1.7796 0.9934 3557998 ACon1_000358 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@H]1OC(=O)/C=C/c6ccccc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B19 compound treatment -7.5101 -7.39 -5.64 -5.5431 -5.49 -5.09 -3.977358491 -3.96415693036903 -3.97878485655302 -8.4875 -0.9903 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B20 compound treatment 0.9879 1.11 0.85 1.1297 1.18 1.03 0.272222222 0.28542378263097 0.286477009861076 1.2495 0.9159 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B21 compound treatment -0.0584 0.0663 0.05 0.3281 0.378 0.35 -0.197530864 -0.18432930336903 -0.185009487198932 0.1247 0.3122 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B22 compound treatment -0.6755 -0.551 -0.42 -0.4121 -0.362 -0.33 -0.419753086 -0.40655152536903 -0.408051719687153 -0.6717 -0.9953 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B23 compound treatment 0.1724 0.297 0.23 1.537 1.59 1.17 1.568862275 1.58206383563097 1.2498961886491 1.5285 0.8848 3553394 ACon1_000363 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 B24 compound treatment 3.267 3.39 1.26 3.0119 3.06 1.46 3.445595855 3.45879741563097 1.62251105848979 2.5063 0.9947 3553902 ACon1_000364 CC1=C(C)C(=O)O[C@@H](C1)[C@](C)(O)C2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C01 compound treatment -1.7018 -1.58 -1.2 -2.1417 -2.09 -1.94 -2.165803109 -2.15260154836903 -2.16054474968678 -3.0603 -0.9743 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C02 compound treatment -1.0543 -0.93 -0.71 -0.9962 -0.946 -0.88 -0.647727273 -0.63452571236903 -0.636867142197721 -1.283 -0.991 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C03 compound treatment -0.5567 -0.432 -0.33 -0.5185 -0.468 -0.43 -0.503448276 -0.49024671536903 -0.492055748888724 -0.7247 -0.9874 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C04 compound treatment -3.9388 -3.81 -2.91 -5.364 -5.31 -4.92 -3.535849057 -3.52264749636903 -3.53564623190201 -6.5625 -0.9763 3552816 ACon1_000368 C[C@]1(C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1C(=C)CO)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C05 compound treatment -0.747 -0.622 -0.47 -1.4396 -1.39 -1.29 -1.85046729 -1.83726572936903 -1.84404532663061 -2.0816 -0.9058 3558075 ACon1_000369 OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C06 compound treatment 2.3378 2.46 1.15 1.2074 1.26 1.06 2.068965517 2.08216707763097 1.38876062875972 2.0792 0.9934 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C07 compound treatment -1.32 -1.2 -0.91 -1.9564 -1.91 -1.76 -1.245059289 -1.23185772836903 -1.23640334153124 -2.2595 -0.9656 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C08 compound treatment -0.2692 -0.145 -0.11 -0.9252 -0.875 -0.81 -1.0 -0.98679843936903 -0.990439772187866 -1.1033 -0.859 3559269 ACon1_000372 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](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C09 compound treatment -2.47 -2.35 -1.79 -1.3082 -1.26 -1.16 -1.131707317 -1.11850575636903 -1.12263309540427 -2.3539 -0.9757 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C10 compound treatment -1.0 -0.875 -0.67 -0.9951 -0.945 -0.87 -1.263636364 -1.25043480336903 -1.25504896681484 -1.6153 -0.9677 3553121 ACon1_000374 C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@H]23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C11 mock treatment -4.5333 -4.41 -3.36 -4.3911 -4.34 -4.02 -5.282828283 -5.26962672236903 -5.28907189370457 -7.3166 -0.9826 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C12 mock treatment -1.5565 -1.43 -1.09 -1.9825 -1.93 -1.79 -1.581395349 -1.56819378836903 -1.57398049746794 -2.5725 -0.9813 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C13 compound treatment 0.0561 0.181 0.14 0.3918 0.442 0.41 0.285714286 0.29891584663097 0.300018860214071 0.4892 0.9301 3558186 ACon1_000375 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc4ccc(O)cc4)C(=CC2=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C14 compound treatment -0.6063 -0.482 -0.37 -0.529 -0.479 -0.44 0.442687747 0.45588930763097 0.457571560694416 -0.2039 -0.2773 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C15 mock treatment -1.3827 -1.26 -0.96 -1.2813 -1.23 -1.14 0.313333333 0.32653489363097 0.327739822801139 -1.0231 -0.6705 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C16 mock treatment -1.2467 -1.12 -0.86 0.2484 0.299 0.28 0.0 0.0132015606309696 0.0132502750128206 -0.327 -0.3634 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C17 compound treatment 0.7471 0.872 0.67 0.2118 0.262 0.24 0.375 0.38820156063097 0.389634042713078 0.7492 0.9269 3553202 ACon1_000377 CC(=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C18 compound treatment -0.5926 -0.468 -0.36 0.0942 0.145 0.13 0.061728395 0.0749299556309696 0.0752064507039932 -0.0855 -0.2199 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C19 compound treatment -1.9821 -1.86 -1.42 -1.3924 -1.34 -1.24 -0.628019324 -0.61481776336903 -0.617086469935683 -1.8921 -0.9539 3558937 ACon1_000379 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](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]1OC(=O)c5cc(O)c(O)c(O)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C20 compound treatment 1.0162 1.14 0.86 0.8378 0.888 0.82 1.657807309 1.67100886963097 1.2780309814753 1.7114 0.979 3552950 ACon1_000380 C[C@H]1[C@@H]2[C@H](OC(=O)C)C(=O)[C@@]3(C)[C@@H](CC[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C)[C@@]2(C)C=CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C21 compound treatment -1.2584 -1.13 -0.87 -0.1641 -0.114 -0.11 -0.036363636 -0.0231620753690304 -0.023247544520408 -0.5737 -0.6581 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C22 compound treatment -1.4648 -1.34 -1.02 -0.9669 -0.917 -0.85 -0.874418605 -0.86121704436903 -0.864394975912788 -1.5795 -0.9963 3559361 ACon1_000382 C[C@@H]([C@H]1CCC2C3CC=C4C[C@H](C[C@H](O)[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C6CC(=C(CO)C(=O)O6)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C23 compound treatment -3.1394 -3.01 -2.3 -2.0424 -1.99 -1.84 -2.199004975 -2.18580341436903 -2.19386913213947 -3.6599 -0.9958 3553616 ACon1_000383 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](O)[C@](O)(COC(=O)C)[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 C24 compound treatment -1.0652 -0.941 -0.72 -1.6098 -1.56 -1.44 -1.048780488 -1.03557892736903 -1.03940026249106 -1.8482 -0.9633 3558764 ACon1_000384 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(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D01 compound treatment -1.0 -0.875 -0.67 -1.6452 -1.59 -1.48 -1.491017964 -1.47781640336903 -1.48326961565141 -2.0946 -0.9534 3559335 ACon1_000385 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D02 compound treatment 1.4703 1.59 0.99 0.8029 0.853 0.79 1.227941176 1.24114273663097 1.12333690008411 1.6788 0.9901 3552117 ACon1_000386 C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]42CO4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D03 compound treatment 1.5831 1.71 1.02 1.538 1.59 1.17 2.479820628 2.49302218863097 1.47564850942271 2.1172 0.9882 3554011 ACon1_000387 CC1CCC(=C(CC/C(=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C)C1(C)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D04 compound treatment 1.5915 1.72 1.02 1.1747 1.23 1.05 0.573913043 0.58711460363097 0.58928108423058 1.5348 0.973 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D05 compound treatment -0.159 -0.0343 -0.03 0.5279 0.578 0.54 -0.313901345 -0.30069978436903 -0.301809380766588 0.1197 0.1946 3558877 ACon1_000389 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO)\CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D06 compound treatment 1.5134 1.64 1.0 0.2543 0.305 0.28 1.198067633 1.21126919363097 1.11054838656935 1.384 0.9083 1607 ACon1_000390 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D07 compound treatment -0.1932 -0.0686 -0.05 -0.8451 -0.795 -0.74 0.8 0.81320156063097 0.81620231277337 0.0161 0.0146 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D08 compound treatment -0.4434 -0.319 -0.24 -1.2763 -1.23 -1.14 -0.823293173 -0.81009161236903 -0.813080888655552 -1.2653 -0.8927 3614357 ACon1_000392 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D09 compound treatment -0.6108 -0.486 -0.37 -1.1667 -1.12 -1.03 -0.827102804 -0.81390124336903 -0.816904577373759 -1.2827 -0.9371 3559940 ACon1_000393 COc1cc(ccc1O)C2C(CO)C(CO)Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D10 compound treatment -1.4371 -1.31 -1.0 0.2896 0.34 0.31 -0.062780269 -0.0495787083690304 -0.0497616561430612 -0.4253 -0.4046 3557859 ACon1_000394 CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D11 mock treatment -0.5844 -0.46 -0.35 -0.3491 -0.299 -0.28 -0.694610778 -0.68140921736903 -0.683923649544105 -0.7572 -0.9268 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D12 mock treatment 0.2155 0.34 0.26 -0.5838 -0.533 -0.49 -0.336134454 -0.32293289336903 -0.324124530988216 -0.3225 -0.4997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D13 compound treatment 0.6441 0.769 0.59 -0.3574 -0.307 -0.28 0.2 0.21320156063097 0.213988284452958 0.2981 0.4344 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D14 compound treatment -1.9083 -1.78 -1.36 0.0303 0.0806 0.07 0.206349206 0.21955076663097 0.220360919322785 -0.6155 -0.4457 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D15 mock treatment -1.0132 -0.889 -0.68 0.6232 0.674 0.62 0.300518135 0.31371969563097 0.314877336115633 0.1504 0.1545 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D16 mock treatment -0.5251 -0.4 -0.31 0.4337 0.484 0.45 -0.364217252 -0.35101569136903 -0.352310955838364 -0.1211 -0.1872 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D17 compound treatment -1.1477 -1.02 -0.78 0.4676 0.518 0.48 0.405405405 0.41860696563097 0.420151645092684 0.0687 0.0682 3559665 ACon1_000397 CCC(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c5ccccc5)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D18 compound treatment -1.5195 -1.39 -1.06 -1.9101 -1.86 -1.72 -1.607142857 -1.59394129636903 -1.59982301498776 -2.5325 -0.9814 3559379 ACon1_000398 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D19 compound treatment -1.5536 -1.43 -1.09 -1.3392 -1.29 -1.19 -1.1 -1.08679843936903 -1.09080877690793 -1.9484 -0.9991 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D20 compound treatment 0.3655 0.49 0.37 -0.0756 -0.0253 -0.02 -0.39 -0.37679843936903 -0.378188843395447 -0.0159 -0.0299 3552828 ACon1_000400 C[C@]12CC[C@H](C[C@H]2[C@H](CCC3(O)[C@@H]4C[C@@H](CC[C@@]4(C)C=CC3=O)C(=C)C(=O)O)C(=O)C=C1)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D21 compound treatment -0.4116 -0.287 -0.22 -1.5062 -1.46 -1.35 -1.56372549 -1.55052392936903 -1.5562454358542 -1.8032 -0.8709 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D22 compound treatment -0.7559 -0.631 -0.48 -0.9739 -0.924 -0.86 -1.474708171 -1.46150661036903 -1.46689963874541 -1.6188 -0.9172 3558274 ACon1_000402 C[C@@H]1C[C@@H](OC(=O)C)C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC3=CC(=O)OC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D23 compound treatment -1.55 -1.43 -1.09 -0.1584 -0.108 -0.1 -0.856060606 -0.84285904536903 -0.845969235029967 -1.1742 -0.8499 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 D24 compound treatment -0.4599 -0.335 -0.26 -0.072 -0.0217 -0.02 -0.064285714 -0.0510841533690304 -0.0512726563061692 -0.1889 -0.7219 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E01 mock treatment 0.0741 0.199 0.15 0.2121 0.262 0.24 0.471698113 0.48489967363097 0.486688976314265 0.5088 0.901 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E02 mock treatment -0.4929 -0.368 -0.28 -0.6316 -0.581 -0.54 0.126582278 0.13978383863097 0.140299647593411 -0.392 -0.629 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E03 compound treatment 0.149 0.274 0.21 0.422 0.472 0.44 -0.26993865 -0.25673708936903 -0.257684461346969 0.2243 0.4086 3557985 ACon1_000405 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OCC3OC(Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E04 compound treatment 1.1163 1.24 0.9 0.8545 0.905 0.84 0.788135593 0.80133715363097 0.804294125551531 1.466 0.999 3557740 ACon1_000406 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]2OC(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E05 compound treatment -0.1236 0.00101 0.0 -0.2189 -0.169 -0.16 -0.255474453 -0.24227289236903 -0.243166890777319 -0.2301 -0.7962 3558077 ACon1_000407 O[C@H]1[C@H](O)[C@@H](COC(=O)/C=C/c2ccc(O)c(O)c2)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E06 compound treatment 0.878 1.0 0.77 0.4313 0.482 0.45 0.939501779 0.95270333963097 0.956218859922459 1.2513 0.9601 3558242 ACon1_000408 COc1cc2c(=O)c(coc2cc1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E07 compound treatment -1.0413 -0.917 -0.7 -0.6805 -0.63 -0.58 -0.881889764 -0.86868820336903 -0.871893703842141 -1.2441 -0.9867 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E08 compound treatment -0.1542 -0.0295 -0.02 -0.2648 -0.215 -0.2 -0.229987294 -0.21678573336903 -0.217585682957598 -0.2533 -0.8573 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E09 mock treatment -4.0155 -3.89 -2.97 -4.3407 -4.29 -3.97 -3.670588235 -3.65738667436903 -3.67088260382861 -6.1272 -0.993 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E10 mock treatment 0.3904 0.515 0.39 0.4009 0.451 0.42 0.505154639 0.51835619963097 0.520268958474376 0.7685 0.9924 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E11 compound treatment -0.7594 -0.635 -0.48 -0.3592 -0.309 -0.29 -0.134328358 -0.12112679736903 -0.12157376096859 -0.515 -0.8948 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E12 compound treatment -1.0971 -0.972 -0.74 -0.8835 -0.833 -0.77 -1.084745763 -1.07154420236903 -1.07549825105339 -1.4948 -0.9851 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E13 compound treatment 0.179 0.304 0.23 0.3051 0.355 0.33 0.196319018 0.20952057863097 0.210293719455633 0.4452 0.9804 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E14 compound treatment -0.0392 0.0854 0.07 0.73 0.78 0.72 0.578313253 0.59151481363097 0.593697531213173 0.7975 0.8508 3554186 ACon1_000414 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(C)CC4CCC(O4)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E15 compound treatment 5.1744 5.3 1.38 7.7597 7.81 1.77 2.640883978 2.65408553863097 1.50490305774755 2.6924 0.9945 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E16 compound treatment 0.3152 0.44 0.34 0.1892 0.24 0.22 0.095833333 0.10903489363097 0.10943723753499 0.385 0.9235 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E17 mock treatment 0.3378 0.462 0.35 -0.2194 -0.169 -0.16 -0.243478261 -0.23027670036903 -0.23112643226261 -0.0201 -0.0446 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E18 mock treatment 0.0977 0.222 0.17 0.2386 0.289 0.27 0.127272727 0.14047428763097 0.140992644382811 0.3338 0.9627 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E19 compound treatment -1.8966 -1.77 -1.35 -0.9716 -0.921 -0.85 -1.173913043 -1.16071148236903 -1.16499456252535 -1.9458 -0.9836 3557588 ACon1_000417 CC(=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E20 compound treatment -1.9719 -1.85 -1.41 -3.25 -3.2 -2.96 -2.330097087 -2.31689552636903 -2.32544498022039 -3.867 -0.9616 3557280 ACon1_000418 C[C@H]1CC/C=C(\C)/[C@@H](O)/C=C/[C@@](C)(O)\C=C\C(=O)O[C@@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E21 compound treatment -0.6872 -0.563 -0.43 -0.7093 -0.659 -0.61 -0.223214286 -0.21001272536903 -0.210787682238387 -0.7218 -0.9311 3557796 ACon1_000419 C/C(=C\CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C)/CC[C@H](O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E22 compound treatment -1.1882 -1.06 -0.81 -0.9462 -0.896 -0.83 -1.366459627 -1.35325806636903 -1.35825165250864 -1.7317 -0.9693 3554684 ACon1_000420 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(CCc4cc(O)c(O)cc34)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E23 compound treatment -1.1543 -1.03 -0.79 -1.0068 -0.956 -0.89 -1.100719424 -1.08751786336903 -1.09153085561645 -1.5952 -0.9906 3557854 ACon1_000421 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[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 E24 compound treatment -1.3645 -1.24 -0.95 -1.1887 -1.14 -1.05 -1.111111111 -1.09790955036903 -1.10196088843198 -1.791 -0.998 3559947 ACon1_000422 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\c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F01 mock treatment 0.205 0.33 0.25 -0.1235 -0.0731 -0.07 0.303571429 0.31677298963097 0.31794189691461 0.2897 0.7048 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F02 mock treatment 0.4148 0.539 0.41 -0.1099 -0.0596 -0.06 0.092857143 0.10605870363097 0.106450065253411 0.2673 0.6233 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F03 compound treatment 0.464 0.589 0.45 0.5087 0.559 0.52 0.116883117 0.13008467763097 0.130564696231514 0.6335 0.9081 3558066 ACon1_000423 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/c6ccccc6)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F04 compound treatment 0.2792 0.404 0.31 0.4007 0.451 0.42 0.406153846 0.41935540663097 0.420902847875301 0.662 0.9907 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F05 compound treatment 0.2344 0.359 0.27 0.0496 0.1 0.09 0.168067227 0.18126878763097 0.181937678013339 0.3167 0.9268 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F06 compound treatment -1.2077 -1.08 -0.83 -1.1921 -1.14 -1.06 0.060606061 0.0738076216309696 0.0740799752385583 -1.0448 -0.7774 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F07 compound treatment 2.8187 2.94 1.21 0.3805 0.431 0.4 0.556122449 0.56932400963097 0.571424842098992 1.2604 0.9011 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F08 compound treatment 0.7846 0.909 0.69 -0.3864 -0.336 -0.31 0.890909091 0.90411065163097 0.907446862610131 0.7449 0.6291 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F09 mock treatment -0.4167 -0.292 -0.22 0.1413 0.192 0.18 -0.581920904 -0.56871934336903 -0.570817944590005 -0.3558 -0.5577 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F10 mock treatment -0.1451 -0.0204 -0.02 0.2775 0.328 0.3 0.186528497 0.19973005763097 0.200467070971024 0.282 0.7745 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F11 compound treatment -0.0846 0.0401 0.03 0.2785 0.329 0.3 0.533653846 0.54685540663097 0.548873328893388 0.5104 0.8121 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F12 compound treatment 1.8258 1.95 1.07 1.2934 1.34 1.09 2.140522876 2.15372443663097 1.40535164437077 2.0592 0.9918 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F13 compound treatment 0.2851 0.41 0.31 0.1243 0.175 0.16 -0.387096774 -0.37389521336903 -0.375274904354473 0.0572 0.1112 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F14 compound treatment 0.1654 0.29 0.22 0.2677 0.318 0.29 0.115942029 0.12914358963097 0.129620135572374 0.3726 0.9542 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F15 compound treatment -0.5413 -0.417 -0.32 -0.7368 -0.687 -0.64 -0.333333333 -0.32013177236903 -0.321313073719511 -0.7361 -0.9437 3553624 ACon1_000433 CC(C)CC(=O)O[C@H]1C(CC2O[C@]2(C)C1=O)C(=C)C(=O)/C=C/C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F16 compound treatment 0.289 0.414 0.32 0.7689 0.819 0.76 0.877192982 0.89039454263097 0.893680140520511 1.1362 0.9359 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F17 mock treatment -0.8253 -0.701 -0.53 -0.4648 -0.414 -0.38 -0.681415929 -0.66821436836903 -0.670680110928489 -0.9175 -0.9764 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F18 mock treatment 0.2399 0.365 0.28 0.1303 0.181 0.17 0.484962406 0.49816396663097 0.500002215181519 0.5458 0.9156 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F19 compound treatment 0.2465 0.371 0.28 0.848 0.898 0.83 1.833333333 1.84653489363097 1.32884261964613 1.411 0.8857 3559629 ACon1_000435 C/C=C(/C)\C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)/C(=C\C)/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F20 compound treatment -0.0234 0.101 0.08 0.2691 0.319 0.3 0.375 0.38820156063097 0.389634042713078 0.4403 0.8891 3554672 ACon1_000436 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)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F21 compound treatment -0.5597 -0.435 -0.33 -0.0479 0.00237 0.0 0.593073593 0.60627515363097 0.608512337564471 0.1609 0.2321 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F22 compound treatment -1.7406 -1.62 -1.23 -1.5205 -1.47 -1.36 -0.71875 -0.70554843936903 -0.708151946412673 -1.9068 -0.9686 3558196 ACon1_000438 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)c(O)c6)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F23 compound treatment -1.7071 -1.58 -1.21 -1.1881 -1.14 -1.05 -1.136363636 -1.12316207536903 -1.12730659644116 -1.9563 -0.9985 3559742 ACon1_000439 C/C=C(/C)\C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)\C(=C\CO)\C)[C@H]1C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 F24 compound treatment -0.169 -0.0444 -0.03 1.1486 1.2 1.04 0.585526316 0.59872787663097 0.600937210756105 0.9258 0.7724 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G01 compound treatment -0.1824 -0.0577 -0.04 0.4785 0.529 0.49 0.013605442 0.0268070026309696 0.0269059217359868 0.2728 0.5541 3557821 ACon1_000441 OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]2O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G02 compound treatment -1.1683 -1.04 -0.8 0.3045 0.355 0.33 0.12195122 0.13515278063097 0.135651500770802 -0.1918 -0.2199 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G03 mock treatment 0.237 0.362 0.28 0.2714 0.322 0.3 0.283464567 0.29666612763097 0.297760839644773 0.5033 0.9994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G04 mock treatment -1.1616 -1.04 -0.79 -0.1911 -0.141 -0.13 -0.188235294 -0.17503373336903 -0.175679616106874 -0.6336 -0.7717 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G05 compound treatment -0.8191 -0.695 -0.53 0.0959 0.146 0.14 0.050724638 0.0639261986309696 0.0641620893212783 -0.1908 -0.3464 3557908 ACon1_000443 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)OCCc3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G06 compound treatment 0.0505 0.175 0.13 -0.071 -0.0207 -0.02 0.46 0.47320156063097 0.474947696725136 0.3403 0.6892 3552802 ACon1_000444 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G07 compound treatment -1.2949 -1.17 -0.89 -1.5256 -1.48 -1.37 -0.986111111 -0.97290955036903 -0.976499632531891 -1.8681 -0.9822 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G08 compound treatment -3.3641 -3.24 -2.47 -1.5502 -1.5 -1.39 -1.283018868 -1.26981730736903 -1.27450299316947 -2.9649 -0.9537 3614356 ACon1_000446 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G09 compound treatment 0.0273 0.152 0.12 0.602 0.652 0.6 0.150259067 0.16346062763097 0.164063805062382 0.5104 0.8018 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G10 compound treatment 2.0108 2.14 1.1 1.0909 1.14 1.01 0.756756757 0.76995831763097 0.772799500165589 1.6675 0.9897 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G11 compound treatment -2.4375 -2.31 -1.76 -2.2406 -2.19 -2.03 -2.364285714 -2.35108415336903 -2.35975976486775 -3.5523 -0.993 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G12 compound treatment -0.4242 -0.3 -0.23 -1.0288 -0.978 -0.91 -0.808 -0.794798439369031 -0.797731283125334 -1.1157 -0.9081 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G13 compound treatment -0.2444 -0.12 -0.09 -0.5901 -0.54 -0.5 -1.772413793 -1.75921223236903 -1.7657038085425 -1.3608 -0.7406 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G14 compound treatment -0.8325 -0.708 -0.54 -0.5205 -0.47 -0.44 -0.210526316 -0.19732475536903 -0.198052893030206 -0.6776 -0.9391 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G15 compound treatment -0.019 0.106 0.08 0.5733 0.624 0.58 0.880952381 0.89415394163097 0.897453411880267 0.8981 0.8392 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G16 compound treatment 0.6867 0.811 0.62 0.5375 0.588 0.54 0.456221198 0.46942275863097 0.471154950767394 0.9438 0.9939 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G17 compound treatment -1.2645 -1.14 -0.87 0.0491 0.0994 0.09 0.316901408 0.33010296863097 0.331321064166305 -0.2578 -0.2756 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G18 compound treatment 0.0777 0.202 0.15 0.024 0.0743 0.07 1.363636364 1.37683792463097 1.17769284403792 0.8088 0.6798 3553155 ACon1_000456 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)c3ccc4C(=O)C5=C(C=C[C@]6(O)C[C@@](C)(O)CC(=O)[C@]56O)C(=O)c4c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G19 mock treatment -0.7632 -0.639 -0.49 -1.4545 -1.4 -1.3 -0.560810811 -0.54760925036903 -0.549629954350425 -1.3494 -0.9036 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G20 mock treatment -0.6148 -0.49 -0.37 -0.3204 -0.27 -0.25 -0.139393939 -0.12619237836903 -0.126658034201579 -0.4335 -0.9273 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G21 compound treatment 0.1192 0.244 0.19 -0.7906 -0.74 -0.69 -0.212435233 -0.19923367236903 -0.199968854024038 -0.4038 -0.5472 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G22 compound treatment 0.6078 0.732 0.56 0.5067 0.557 0.52 0.598639456 0.61184101663097 0.614098738861654 0.975 0.9975 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G23 compound treatment -3.4606 -3.34 -2.55 -2.7253 -2.67 -2.48 -3.445086705 -3.43188514436903 -3.44454896253909 -4.8885 -0.988 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 G24 compound treatment -0.9063 -0.782 -0.6 -1.3065 -1.26 -1.16 -0.94488189 -0.93168032936903 -0.935118273760353 -1.5558 -0.968 3554685 ACon1_000460 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]1[C@H](O)C[C@]3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H01 compound treatment 1.131 1.26 0.9 0.4402 0.491 0.45 0.30952381 0.32272537063097 0.323916242481457 0.9698 0.9147 3559300 ACon1_000461 C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H02 compound treatment -0.9803 -0.856 -0.65 -0.4662 -0.416 -0.39 -0.553719008 -0.54051744736903 -0.542511982262617 -0.9125 -0.9789 3559819 ACon1_000462 C/C=C(\C)/C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@@H](O)\C(=C\[C@H]2OC(=O)C(=C)[C@@H]21)\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H03 mock treatment 0.3534 0.478 0.36 -0.4167 -0.366 -0.34 0.303030303 0.31623186363097 0.317398774134129 0.198 0.3353 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H04 mock treatment -0.3719 -0.247 -0.19 0.2024 0.253 0.23 0.143712575 0.15691413563097 0.157493156197903 0.1171 0.345 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H05 compound treatment 0.2269 0.351 0.27 -0.4702 -0.42 -0.39 0.246753247 0.25995480763097 0.260914053141173 0.081 0.1501 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H06 compound treatment 1.1377 1.26 0.9 -0.2067 -0.156 -0.14 0.496240602 0.50944216263097 0.511322028257097 0.7334 0.6995 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H07 compound treatment -1.0368 -0.912 -0.7 -1.4195 -1.37 -1.27 -0.561538462 -0.54833690136903 -0.55036029041696 -1.4516 -0.938 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H08 compound treatment 0.8755 1.0 0.76 -0.9056 -0.855 -0.79 -0.409594096 -0.39639253536903 -0.397855242534542 -0.2463 -0.2106 3553802 ACon1_000466 CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H]([C@@H]3C2=CO1)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H09 compound treatment 0.3825 0.507 0.39 0.4522 0.502 0.47 0.415789474 0.42899103463097 0.430574031797429 0.7407 0.9972 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H10 compound treatment -2.0518 -1.93 -1.47 -0.5622 -0.512 -0.47 -0.574585635 -0.56138407436903 -0.563455608101166 -1.448 -0.8804 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H11 compound treatment -2.458 -2.33 -1.78 -1.453 -1.4 -1.3 -0.857142857 -0.84394129636903 -0.847055479587241 -2.267 -0.9601 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H12 compound treatment -0.0791 0.0455 0.03 0.3243 0.375 0.35 -0.111111111 -0.0979095503690304 -0.0982708412312901 0.1636 0.4517 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H13 compound treatment 0.8447 0.969 0.74 0.4638 0.514 0.48 0.294478528 0.30768008863097 0.308815442680729 0.8802 0.9441 3554565 ACon1_000471 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@H]3[C@]4(C)CC[C@H](OC(=O)C)C(C)(C)[C@H]4CC[C@@]31C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H14 compound treatment -0.4024 -0.278 -0.21 0.0064 0.0567 0.05 -0.422413793 -0.40921223236903 -0.41072224482157 -0.3292 -0.7077 3558607 ACon1_000472 COc1c2CC(Oc2cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H15 compound treatment -1.2907 -1.17 -0.89 -0.4972 -0.447 -0.41 -0.561643836 -0.54844227536903 -0.550466053251994 -1.0704 -0.9514 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H16 compound treatment 0.228 0.353 0.27 0.4038 0.454 0.42 0.668393782 0.68159534263097 0.684110461617046 0.7931 0.9365 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H17 compound treatment -4.0231 -3.9 -2.97 -5.0681 -5.02 -4.65 -4.6 -4.58679843936903 -4.60372394211034 -7.0581 -0.9823 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H18 compound treatment -0.1589 -0.0343 -0.03 -0.3654 -0.315 -0.29 -0.089552239 -0.0763506783690304 -0.0766324159760165 -0.2278 -0.7523 3554824 ACon1_000476 COc1cc(=O)oc(c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H19 mock treatment -0.3925 -0.268 -0.2 -0.8652 -0.815 -0.75 -0.549180328 -0.535978767369031 -0.537956554319188 -0.8643 -0.9107 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H20 mock treatment -2.4227 -2.3 -1.75 -1.5474 -1.5 -1.39 -1.051886792 -1.03868523136903 -1.04251802889944 -2.4147 -0.979 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H21 compound treatment -1.6364 -1.51 -1.15 -4.6497 -4.6 -4.26 -3.951661631 -3.93846007036903 -3.95299317392671 -5.4072 -0.9127 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H22 compound treatment -1.3469 -1.22 -0.93 -1.0593 -1.01 -0.93 -1.26146789 -1.24826632936903 -1.25287249104343 -1.8012 -0.9897 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H23 compound treatment -0.1642 -0.0395 -0.03 -0.403 -0.353 -0.33 0.290540541 0.30374210163097 0.304862924322824 -0.0299 -0.0669 3553179 ACon1_000479 CC(=C)C(=O)O[C@H]1CC(=C)C2C[C@H](O)[C@](O)(CO)C2[C@H]3OC(=O)C(=C)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 H24 compound treatment 0.9419 1.07 0.81 0.5351 0.585 0.54 -0.053435115 -0.0402335543690304 -0.0403820180837035 0.7596 0.7761 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I01 compound treatment 0.1422 0.267 0.2 0.1429 0.193 0.18 0.387096774 0.40029833463097 0.401775454380114 0.4528 0.9343 3557823 ACon1_000481 OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I02 compound treatment 0.5706 0.695 0.53 -1.509 -1.46 -1.35 -0.972868217 -0.95966665636903 -0.963207871627957 -1.0296 -0.5912 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I03 compound treatment 0.687 0.812 0.62 1.2095 1.26 1.06 0.68627451 0.69947607063097 0.702057170347348 1.3751 0.9721 3557594 ACon1_000483 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I04 compound treatment -0.3734 -0.249 -0.19 -0.5839 -0.534 -0.49 -0.967105263 -0.95390370236903 -0.957423652055681 -0.9476 -0.8662 3554871 ACon1_000484 COc1cc(cc2OCOc21)[C@H](OC(=O)/C(=C\C)/C)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(=C\C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I05 mock treatment 0.0426 0.167 0.13 0.2443 0.295 0.27 0.313559322 0.32676088263097 0.327966645711216 0.4205 0.9444 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I06 mock treatment 0.4728 0.597 0.46 0.3163 0.367 0.34 0.448559671 0.46176123163097 0.463465152371135 0.7268 0.991 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I07 compound treatment -0.042 0.0826 0.06 0.2698 0.32 0.3 0.060150376 0.0733519366309696 0.0736226087393996 0.25 0.8018 3554216 ACon1_000485 CCCC(=O)O[C@@H]1C[C@@](C)(OC(=O)C)C2C[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@@]31O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I08 compound treatment 0.412 0.537 0.41 0.5041 0.554 0.51 0.704 0.71720156063097 0.719848068242104 0.9484 0.9734 3558194 ACon1_000486 CC(=O)O[C@@]1(C)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I09 compound treatment 0.8079 0.933 0.71 0.7029 0.753 0.7 1.029810298 1.04301185863097 1.03210106161826 1.4094 0.9824 3553540 ACon1_000487 CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I10 compound treatment 0.6648 0.789 0.6 1.1486 1.2 1.04 1.025157233 1.03835879363097 1.02976173047053 1.5407 0.9749 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I11 compound treatment -1.8207 -1.7 -1.29 -1.3316 -1.28 -1.19 -1.888 -1.87479843936903 -1.88171653410208 -2.5186 -0.9786 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I12 compound treatment -0.1675 -0.0429 -0.03 -0.5533 -0.503 -0.47 -0.993103448 -0.979901887369031 -0.983517771585464 -0.8556 -0.7859 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I13 compound treatment -0.6657 -0.541 -0.41 -0.2265 -0.176 -0.16 -0.164021164 -0.15081960336903 -0.151376134824251 -0.42 -0.8954 3559698 ACon1_000491 C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](O)C(=C)[C@H](O)C[C@H]3[C@@H](/C=C(\C)/C2=O)C3(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I14 compound treatment -1.1229 -0.998 -0.76 -0.5896 -0.539 -0.5 0.486338798 0.49954035863097 0.501383686132966 -0.4386 -0.4219 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I15 compound treatment -2.6173 -2.49 -1.9 -2.3797 -2.33 -2.16 -1.019920319 -1.00671875836903 -1.01043359810523 -2.9269 -0.9602 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I16 compound treatment -1.7379 -1.61 -1.23 -1.1387 -1.09 -1.01 -1.386503067 -1.37330150636903 -1.37836905374831 -2.0884 -0.9921 3185114 ACon1_000494 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I17 compound treatment 0.2209 0.346 0.26 -0.1699 -0.12 -0.11 0.097744361 0.11094592163097 0.111355317318512 0.1526 0.4971 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I18 compound treatment 0.5658 0.69 0.53 0.7696 0.82 0.76 1.0 1.01320156063097 1.01694032221351 1.3297 0.9677 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I19 compound treatment -0.6234 -0.499 -0.38 -0.4398 -0.389 -0.36 0.49375 0.50695156063097 0.508822235818159 -0.1342 -0.1836 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I20 compound treatment -0.7027 -0.578 -0.44 0.0342 0.0845 0.08 -0.088235294 -0.0750337333690304 -0.0753106113868058 -0.253 -0.5569 3557415 ACon1_000498 COC(=O)C[C@@H]1C[C@@H](C)C2C([C@@H]1O)C(=O)c3c(O)c4C5CC(O)C(O)(C(C)O5)c4c(O)c3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I21 mock treatment 0.0871 0.212 0.16 0.1986 0.249 0.23 0.178707224 0.19190878463097 0.192616937104484 0.3376 0.9897 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I22 mock treatment -0.3086 -0.184 -0.14 -0.0604 -0.0101 -0.01 0.026490066 0.0396916266309696 0.0398380906067099 -0.0634 -0.434 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I23 compound treatment -0.614 -0.489 -0.37 -0.8286 -0.778 -0.72 -0.265625 -0.25242343936903 -0.253354893774862 -0.778 -0.9149 3557848 ACon1_000499 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 I24 compound treatment -0.9414 -0.817 -0.62 -0.5915 -0.541 -0.5 -1.265486726 -1.25228516536903 -1.25690615673796 -1.3748 -0.9229 3557958 ACon1_000500 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CCC3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J01 compound treatment -2.8108 -2.69 -2.05 -2.2533 -2.2 -2.04 -2.403508772 -2.39030721136903 -2.39912755780312 -3.7463 -0.997 3554282 ACon1_000501 CCCCCCC(O)CCCCCC/C=C/[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J02 compound treatment -0.151 -0.0264 -0.02 -0.8035 -0.753 -0.7 -0.040178571 -0.0269770103690304 -0.0270765568106255 -0.4299 -0.6157 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J03 compound treatment 0.0976 0.222 0.17 0.2851 0.335 0.31 0.327044025 0.34024558563097 0.341501107901773 0.4744 0.9646 3559146 ACon1_000503 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](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J04 compound treatment 0.63 0.755 0.58 1.0821 1.13 1.01 0.711764706 0.72496626663097 0.727641426373743 1.3351 0.974 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J05 mock treatment -0.2952 -0.171 -0.13 -0.3265 -0.276 -0.26 -0.048 -0.0347984393690304 -0.0349268472528123 -0.243 -0.8405 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J06 mock treatment 0.2605 0.385 0.29 0.2923 0.343 0.32 0.520547945 0.53374950563097 0.535719066500091 0.6622 0.9617 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J07 compound treatment 2.5759 2.7 1.18 2.23 2.28 1.34 2.56185567 2.57505723063097 1.49084272265967 2.3161 0.9956 3559937 ACon1_000505 C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)C[C@@H]67)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J08 compound treatment 0.2169 0.342 0.26 -0.1176 -0.0673 -0.06 -0.1 -0.0867984393690304 -0.087118729707248 0.0642 0.2278 3558531 ACon1_000506 O[C@H]1[C@@H](C[C@](C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O)OC(=O)/C=C/c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J09 compound treatment -0.8165 -0.692 -0.53 -0.4615 -0.411 -0.38 -0.497695853 -0.48449429236903 -0.486282099176335 -0.8054 -0.9912 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J10 compound treatment -0.3966 -0.272 -0.21 0.1314 0.182 0.17 0.37414966 0.38735122063097 0.388780564918341 0.2018 0.4279 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J11 compound treatment 0.7885 0.913 0.7 0.4409 0.491 0.45 0.860465116 0.87366667663097 0.876890547905404 1.1712 0.9688 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J12 compound treatment 0.7929 0.918 0.7 0.4029 0.453 0.42 -0.25 -0.23679843936903 -0.237672236787351 0.5093 0.5991 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J13 compound treatment -2.5225 -2.4 -1.83 -0.9709 -0.921 -0.85 -0.553191489 -0.53998992836903 -0.541982516692607 -1.8615 -0.8906 154 ACon1_000511 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J14 compound treatment -0.046 0.0787 0.06 -0.3259 -0.276 -0.26 -0.211180124 -0.19797856336903 -0.198709113612586 -0.2274 -0.6913 3554559 ACon1_000512 COC(=O)[C@]1(C)OC(=O)[C@@H]2[C@](C)(C(=C)C[C@]3(O)[C@@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@@]23C)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J15 compound treatment -0.1367 -0.012 -0.01 0.3969 0.447 0.41 0.481927711 0.49512927163097 0.496956322013729 0.5207 0.8049 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J16 compound treatment -0.2147 -0.09 -0.07 0.1154 0.166 0.15 0.265432099 0.27863365963097 0.279661830986708 0.2104 0.6448 3558004 ACon1_000514 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(COC(=O)/C=C/c4ccccc4)[C@H]32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J17 compound treatment -1.5385 -1.41 -1.08 -0.5034 -0.453 -0.42 -0.314814815 -0.30161325436903 -0.302726221514005 -1.0399 -0.8691 3552617 ACon1_000515 C[C@@H]1[C@@H](C[C@]23COC(=O)C3=CCC[C@@H]2[C@@]1(C)CC(OC(=O)C)c4ccoc4)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J18 compound treatment -1.1355 -1.01 -0.77 -0.4028 -0.352 -0.33 -0.019230769 -0.0060292083690304 -0.0060514564324949 -0.6373 -0.7608 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J19 compound treatment -0.0995 0.0251 0.02 -0.1014 -0.0511 -0.05 0.017391304 0.0305928646309696 0.0307057537454621 0.0015 0.0246 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J20 compound treatment 2.139 2.26 1.12 -0.5363 -0.486 -0.45 0.631884058 0.64508561863097 0.647466015012202 0.7627 0.5557 3554280 ACon1_000518 CCCCCCC(C)C/C(=C\C(CO)\C=C(/C)\C=C\C(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J21 mock treatment -0.0736 0.0511 0.04 0.1372 0.187 0.17 0.052287582 0.0654891426309696 0.0657308006584103 0.1607 0.8471 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J22 mock treatment -0.4444 -0.32 -0.24 -0.1943 -0.144 -0.13 -0.133802817 -0.12060125636903 -0.121046280697494 -0.2878 -0.9488 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J23 compound treatment -1.2609 -1.14 -0.87 -0.7756 -0.725 -0.67 -0.130136986 -0.11693542536903 -0.117366922608074 -0.9561 -0.8668 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 J24 compound treatment 0.561 0.686 0.52 0.2267 0.277 0.26 -0.485875706 -0.47267414536903 -0.474418335275986 0.1762 0.2346 3558337 ACon1_000520 O[C@@H]1C=C(C[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K01 compound treatment -0.8797 -0.755 -0.58 -0.1649 -0.115 -0.11 -0.222929936 -0.20972837536903 -0.210502282973465 -0.5155 -0.828 3557834 ACon1_000521 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K02 compound treatment -2.7465 -2.62 -2.0 -2.1376 -2.09 -1.93 -1.113989637 -1.10078807636903 -1.10485003632878 -2.9089 -0.9718 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K03 compound treatment -0.0149 0.11 0.08 0.2638 0.314 0.29 -0.149606299 -0.13640473836903 -0.136908078292009 0.1373 0.4131 3558017 ACon1_000523 COc1cc(O)c2c(=O)c(OC3OC(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(O)C(O)C3O)c(oc2c1)c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K04 compound treatment 1.2252 1.35 0.93 0.1111 0.161 0.15 1.303030303 1.31623186363097 1.15413863739041 1.2896 0.8656 3554289 ACon1_000524 CCCCCCCC(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](C[C@@](C)(OC(=O)C)[C@H]12)OC(=O)C(C)CC)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K05 compound treatment 0.612 0.737 0.56 0.1868 0.237 0.22 0.552301255 0.56550281563097 0.567589547712769 0.779 0.9403 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K06 compound treatment -0.825 -0.7 -0.53 -0.6374 -0.587 -0.54 0.164473684 0.17767524463097 0.178330874670051 -0.5195 -0.6635 3555625 ACon1_000526 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@@H](Oc3ccc(O)cc3COC(=O)C4(O)C=CCCC4=O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K07 mock treatment -0.1093 0.0154 0.01 -0.7742 -0.724 -0.67 -0.284810127 -0.27160856636903 -0.272610814799043 -0.5376 -0.7429 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K08 mock treatment -0.5455 -0.421 -0.32 -0.1234 -0.0731 -0.07 -0.195121951 -0.18192039036903 -0.182591685196259 -0.3299 -0.8784 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K09 compound treatment -0.5645 -0.44 -0.34 -0.5685 -0.518 -0.48 -0.423312883 -0.41011132236903 -0.411624652506108 -0.7085 -0.9898 3559841 ACon1_000527 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](COC(=O)C)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K10 compound treatment 0.6954 0.82 0.63 0.5845 0.635 0.59 0.757142857 0.77034441763097 0.773187024892813 1.1471 0.9928 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K11 compound treatment -0.9091 -0.784 -0.6 -0.55 -0.5 -0.46 -0.568047337 -0.55484577636903 -0.556893183472934 -0.9343 -0.9945 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K12 compound treatment -1.8308 -1.71 -1.3 -0.7233 -0.673 -0.62 -1.210526316 -1.19732475536903 -1.20174294023089 -1.8053 -0.9612 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K13 compound treatment -3.2618 -3.14 -2.39 -0.8706 -0.82 -0.76 -2.027322404 -2.01412084336903 -2.02155304434895 -2.9878 -0.9267 3559595 ACon1_000531 C/C/1=C\CC[C@@]2(C)O[C@@H]2C[C@H]3[C@H](C1)OC(=O)C3=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K14 compound treatment -0.1744 -0.0498 -0.04 -1.3485 -1.3 -1.2 -2.175757576 -2.16255601536903 -2.17053594913987 -1.9691 -0.7935 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K15 mock treatment 0.0567 0.181 0.14 0.3509 0.401 0.37 0.4 0.41320156063097 0.414726293893095 0.5338 0.9304 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K16 mock treatment -2.3129 -2.19 -1.67 -1.1873 -1.14 -1.05 -1.317880795 -1.30467923436903 -1.30949356232561 -2.328 -0.9827 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K17 compound treatment -0.8284 -0.704 -0.54 0.3034 0.354 0.33 -0.016528926 -0.0033273653690304 -0.00333964350429605 -0.1229 -0.1953 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K18 compound treatment -2.5842 -2.46 -1.88 -0.7874 -0.737 -0.68 -0.646616541 -0.63341498036903 -0.635752311544214 -1.8447 -0.8802 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K19 compound treatment -0.9024 -0.778 -0.59 -0.0619 -0.0116 -0.01 0.453333333 0.46653489363097 0.468256429409235 -0.0785 -0.1038 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K20 compound treatment -0.8735 -0.749 -0.57 -1.05 -1.0 -0.93 -1.060773481 -1.04757192036903 -1.05143751020131 -1.4714 -0.9726 3558949 ACon1_000536 C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K21 compound treatment -0.644 -0.519 -0.4 -0.2668 -0.217 -0.2 -1.112359551 -1.09915799036903 -1.1032139352345 -0.9815 -0.8253 3552947 ACon1_000537 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K22 compound treatment -0.5721 -0.447 -0.34 -0.1686 -0.118 -0.11 0.167597765 0.18079932563097 0.1814664836764 -0.1556 -0.3872 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K23 mock treatment -0.4205 -0.296 -0.23 -0.5964 -0.546 -0.51 -0.44516129 -0.43195972936903 -0.433553681159198 -0.6726 -0.9564 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 K24 mock treatment -0.2437 -0.119 -0.09 -0.2807 -0.23 -0.21 -0.4 -0.38679843936903 -0.388225743867454 -0.3998 -0.884 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L01 compound treatment -1.3682 -1.24 -0.95 -1.0864 -1.04 -0.96 -0.558510638 -0.54530907736903 -0.547321293603485 -1.4178 -0.9736 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L02 compound treatment -0.9105 -0.786 -0.6 -0.1145 -0.0642 -0.06 -0.080645161 -0.0674436003690304 -0.0676924704377763 -0.4196 -0.692 3559718 ACon1_000540 C[C@H]1C[C@H](O)C[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H](C[C@]12C)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L03 compound treatment 0.8571 0.982 0.75 0.6299 0.68 0.63 1.489655172 1.50285673263097 1.22331209389786 1.5025 0.959 3558002 ACon1_000541 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]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L04 compound treatment -0.1688 -0.0442 -0.03 -0.1525 -0.102 -0.09 -0.266666667 -0.25346510636903 -0.254400404575259 -0.221 -0.8079 3559482 ACon1_000542 C/C=C(\C)/C(=O)O[C@@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)\C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L05 compound treatment -1.0345 -0.91 -0.69 -0.0053 0.045 0.04 -0.143939394 -0.13073783336903 -0.131220262145078 -0.4526 -0.6394 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L06 compound treatment -0.9091 -0.784 -0.6 -0.0379 0.0124 0.01 0.24537037 0.25857193063097 0.25952607325977 -0.1891 -0.2898 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L07 mock treatment -0.2238 -0.0991 -0.08 -0.2647 -0.214 -0.2 -0.331210191 -0.31800863036903 -0.319182097225318 -0.3426 -0.8935 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L08 mock treatment -1.3388 -1.21 -0.93 -0.7647 -0.714 -0.66 -0.859649123 -0.84644756236903 -0.849570993827078 -1.4073 -0.9907 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L09 compound treatment -0.0577 0.067 0.05 -1.0655 -1.02 -0.94 -2.594871795 -2.58167023436903 -2.59119671939046 -2.0093 -0.7288 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L10 compound treatment -0.3509 -0.226 -0.17 -0.1505 -0.1 -0.09 0.195454545 0.20865610563097 0.209426056509459 -0.0323 -0.1127 3558539 ACon1_000546 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L11 compound treatment -5.031 -4.91 -3.74 -2.3421 -2.29 -2.12 -2.725388601 -2.71218704036903 -2.72219513856508 -4.9585 -0.9737 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L12 compound treatment -0.2453 -0.121 -0.09 0.4361 0.486 0.45 -0.2 -0.18679843936903 -0.187487734427317 0.0986 0.1987 3555408 ACon1_000548 CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L13 compound treatment -2.443 -2.32 -1.77 -1.1586 -1.11 -1.03 -0.387862797 -0.37466123636903 -0.3760437540155 -1.831 -0.8805 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L14 compound treatment -1.5285 -1.4 -1.07 -1.4303 -1.38 -1.28 -0.403448276 -0.39024671536903 -0.391686744168655 -1.5824 -0.9238 3558008 ACon1_000550 COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(=O)O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L15 mock treatment -0.0608 0.0639 0.05 0.2182 0.269 0.25 0.113636364 0.12683792463097 0.127305962559695 0.2452 0.8647 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L16 mock treatment -1.3411 -1.22 -0.93 -2.1143 -2.06 -1.91 -1.248175182 -1.23497362136903 -1.23953073232348 -2.355 -0.9574 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L17 compound treatment -0.0547 0.07 0.05 -0.0211 0.0292 0.03 0.265151515 0.27835307563097 0.279380211618504 0.2078 0.7271 2060138 ACon1_000551 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L18 compound treatment -0.9409 -0.816 -0.62 0.0898 0.14 0.13 -0.162962963 -0.14976140236903 -0.150314029012613 -0.3715 -0.5682 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L19 compound treatment -0.4047 -0.28 -0.21 -2.8084 -2.76 -2.55 -1.208955224 -1.19575366336903 -1.20016605082726 -2.2908 -0.8095 3559721 ACon1_000553 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)C31)\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L20 compound treatment -0.5086 -0.384 -0.29 -0.5696 -0.519 -0.48 -0.171428571 -0.15822701036903 -0.158810875505716 -0.5385 -0.9204 3558114 ACon1_000554 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L21 compound treatment -1.5399 -1.42 -1.08 -0.7949 -0.745 -0.69 -0.425233645 -0.41203208436903 -0.413552502208549 -1.2603 -0.9361 3553337 ACon1_000555 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@]2(C)[C@@H](CC3[C@H](OC(=O)C3=C)[C@H]2C1=C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L22 compound treatment -0.2736 -0.149 -0.11 -0.2482 -0.198 -0.18 0.013605442 0.0268070026309696 0.0269059217359868 -0.1559 -0.7174 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L23 mock treatment -3.8429 -3.72 -2.84 -4.9643 -4.91 -4.55 -8.0 -7.98679843936903 -8.01627010259267 -8.8934 -0.9221 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 L24 mock treatment -0.4954 -0.371 -0.28 -0.1379 -0.0876 -0.08 -0.026315789 -0.0131142283690304 -0.0131626204907127 -0.2178 -0.7392 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M01 compound treatment -1.1341 -1.01 -0.77 -1.1639 -1.11 -1.03 -0.422077922 -0.40887636136903 -0.410385134441727 -1.277 -0.9453 3557875 ACon1_000557 CC(CCc1ccc(O)cc1)O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M02 compound treatment -2.9512 -2.83 -2.16 -1.534 -1.48 -1.37 0.49112426 0.50432582063097 0.506186806713623 -1.7463 -0.6699 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M03 compound treatment -0.8494 -0.725 -0.55 -1.0795 -1.03 -0.95 -0.967948718 -0.95474715736903 -0.958270219444443 -1.4228 -0.9743 3557783 ACon1_000559 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M04 compound treatment -0.5673 -0.443 -0.34 -0.662 -0.612 -0.57 -0.62962963 -0.616428069369031 -0.61870271804083 -0.8792 -0.9723 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M05 compound treatment -2.0802 -1.96 -1.49 -2.191 -2.14 -1.98 -1.088235294 -1.07503373336903 -1.07900065858749 -2.629 -0.9717 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M06 compound treatment 0.1152 0.24 0.18 0.4824 0.533 0.49 0.670634921 0.68383648163097 0.686359870525739 0.7868 0.9097 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M07 compound treatment -0.321 -0.196 -0.15 -0.0547 -0.00441 0.0 -0.361702128 -0.34850056736903 -0.349786550912088 -0.2908 -0.7642 3558167 ACon1_000563 CCCCCC(=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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M08 compound treatment -0.5053 -0.381 -0.29 -0.3234 -0.273 -0.25 -0.401459854 -0.38825829336903 -0.38969098479762 -0.5387 -0.9832 3558079 ACon1_000564 CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M09 mock treatment -0.1437 -0.0191 -0.01 0.2979 0.348 0.32 0.426136364 0.43933792463097 0.440959102309909 0.4323 0.7912 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M10 mock treatment 0.099 0.224 0.17 -0.1033 -0.0529 -0.05 0.0 0.0132015606309696 0.0132502750128206 0.0779 0.4373 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M11 compound treatment -0.5778 -0.453 -0.35 -0.3717 -0.321 -0.3 -0.22972973 -0.21652816936903 -0.21732716853428 -0.4969 -0.9834 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M12 compound treatment -2.1791 -2.05 -1.57 -1.3106 -1.26 -1.17 -2.178861789 -2.16566022836903 -2.17365161683236 -2.8339 -0.9695 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M13 mock treatment -0.25 -0.125 -0.1 -0.29 -0.24 -0.22 -0.126923077 -0.11372151636903 -0.114141154132166 -0.2493 -0.9326 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M14 mock treatment -0.7164 -0.592 -0.45 -0.321 -0.271 -0.25 -0.08372093 -0.0705193693690304 -0.0707795891705647 -0.4463 -0.8561 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M15 compound treatment -0.251 -0.126 -0.1 -0.231 -0.181 -0.17 -0.390756303 -0.37755474236903 -0.378947937189215 -0.371 -0.8724 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M16 compound treatment 1.4848 1.61 1.0 1.977 2.03 1.28 1.595652174 1.60885373463097 1.25855402055511 2.0441 0.9941 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M17 compound treatment 0.8302 0.955 0.73 0.5232 0.574 0.53 1.158119658 1.17132121863097 1.09294103183252 1.3583 0.9587 3614370 ACon1_000569 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)[C@@]4(C)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M18 compound treatment -0.0778 0.0469 0.04 -0.1812 -0.131 -0.12 0.444444444 0.45764600463097 0.459334739989263 0.2159 0.4531 3554688 ACon1_000570 COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@H](C=C)[C@@H]1CCOC(=O)c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M19 compound treatment -0.6901 -0.565 -0.43 -0.1901 -0.14 -0.13 0.209302326 0.22250388663097 0.223324936474974 -0.195 -0.3877 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M20 compound treatment -3.2599 -3.14 -2.39 -2.2838 -2.23 -2.07 -2.75 -2.73679843936903 -2.74689735478907 -4.1613 -0.9934 3559384 ACon1_000572 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](O)C[C@@H]64 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M21 compound treatment -1.6987 -1.57 -1.2 -0.6726 -0.622 -0.58 -0.408284024 -0.39508246336903 -0.396540336307026 -1.2551 -0.903 3557814 ACon1_000573 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M22 compound treatment -1.3497 -1.23 -0.93 -0.8547 -0.804 -0.74 -0.711267606 -0.698066045369031 -0.700641942025639 -1.3743 -0.9919 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M23 compound treatment -0.445 -0.32 -0.24 -0.313 -0.263 -0.24 -0.145833333 -0.13263177236903 -0.133121189869383 -0.3584 -0.9696 3558029 ACon1_000575 COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 M24 compound treatment -0.5976 -0.473 -0.36 -0.3778 -0.327 -0.3 -0.108974359 -0.0957727983690304 -0.0961262045155539 -0.439 -0.9124 3559875 ACon1_000576 COc1ccc(cc1)c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N01 compound treatment -1.3552 -1.23 -0.94 -0.6932 -0.643 -0.6 -0.338383838 -0.32518227736903 -0.326382215321349 -1.0743 -0.9271 3558056 ACon1_000577 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)OCCc3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N02 compound treatment -0.12 0.00463 0.0 -3.0 -2.95 -2.73 -2.348387097 -2.33518553636903 -2.34380248122059 -2.9281 -0.8136 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N03 compound treatment -0.31 -0.185 -0.14 -0.254 -0.204 -0.19 -0.248062016 -0.23486045536903 -0.235727101534917 -0.3266 -0.9798 3558083 ACon1_000579 CC(=O)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N04 compound treatment -0.7917 -0.667 -0.51 -0.4449 -0.395 -0.37 1.025974026 1.03917558663097 1.0301730899036 0.0899 0.0746 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N05 compound treatment -1.7222 -1.6 -1.22 -0.7838 -0.733 -0.68 -1.132911392 -1.11970983136903 -1.12384161349785 -1.7448 -0.9738 3173763 ACon1_000581 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N06 compound treatment -0.745 -0.62 -0.47 -0.0617 -0.0114 -0.01 -0.135483871 -0.12228231036903 -0.122733537866101 -0.3503 -0.7161 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N07 compound treatment -0.2458 -0.121 -0.09 0.416 0.466 0.43 0.595588235 0.60878979563097 0.611036258712144 0.5487 0.7278 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N08 compound treatment 0.7273 0.852 0.65 0.5213 0.572 0.53 0.429078014 0.44227957463097 0.443911607137257 0.9372 0.988 3558609 ACon1_000584 COc1cc(ccc1O)[C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N09 mock treatment 0.295 0.42 0.32 0.4416 0.492 0.46 0.268518519 0.28172007963097 0.282759640022189 0.6111 0.9786 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N10 mock treatment -0.665 -0.54 -0.41 0.1714 0.222 0.21 0.094936709 0.10813826963097 0.108537304950108 -0.0569 -0.1202 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N11 compound treatment -1.8902 -1.77 -1.35 -2.1538 -2.1 -1.95 -1.745762712 -1.73256115136903 -1.73895438379566 -2.9064 -0.9892 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N12 compound treatment 1.3165 1.44 0.96 0.8085 0.859 0.8 0.737166324 0.75036788463097 0.753136777543137 1.4455 0.9946 3553375 ACon1_000586 CC(=O)OC[C@@]12CCC(=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]1(C)C53CO5)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N13 mock treatment 0.1328 0.257 0.2 0.481 0.531 0.49 0.617977528 0.63117908863097 0.633508169260104 0.7632 0.9242 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N14 mock treatment 0.0889 0.214 0.16 -0.0898 -0.0395 -0.04 -0.236714976 -0.22351341536903 -0.224338190421729 -0.0565 -0.2022 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N15 compound treatment -5.0658 -4.94 -3.77 -7.8545 -7.8 -7.23 -6.625 -6.61179843936903 -6.63619628769173 -10.1806 -0.9686 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N16 compound treatment -0.5598 -0.435 -0.33 -0.4337 -0.383 -0.35 0.049382716 0.0625842766309696 0.0628152155657587 -0.3604 -0.7353 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N17 compound treatment -0.7165 -0.592 -0.45 0.0796 0.13 0.12 0.471428571 0.48463013163097 0.486418439691563 0.0896 0.1328 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N18 compound treatment -1.7348 -1.61 -1.23 -0.8242 -0.774 -0.72 -0.917355372 -0.90415381136903 -0.907490181609662 -1.6471 -0.9762 3558020 ACon1_000590 OC[C@H]1OC([C@H](O)[C@@H](O)[C@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N19 compound treatment -0.9529 -0.828 -0.63 -0.2965 -0.246 -0.23 -0.422222222 -0.40902066136903 -0.410529966915538 -0.7335 -0.9316 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N20 compound treatment 0.97 1.09 0.84 1.0662 1.12 1.0 0.839622642 0.85282420263097 0.855971164192565 1.555 0.9966 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N21 compound treatment -1.2133 -1.09 -0.83 -0.8333 -0.783 -0.73 -0.776315789 -0.76311422836903 -0.765930155891227 -1.3404 -0.9984 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N22 compound treatment 0.3077 0.432 0.33 -0.2091 -0.159 -0.15 -0.006097561 0.0071039996309696 0.00713021372492154 0.1097 0.3037 3558104 ACon1_000594 CC1CC(=O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OCCc4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N23 compound treatment -0.1956 -0.0709 -0.05 0.0411 0.0914 0.08 -0.7890625 -0.77586093936903 -0.778723902856471 -0.432 -0.5502 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 N24 compound treatment -0.4233 -0.299 -0.23 -0.4667 -0.416 -0.39 -0.613733906 -0.60053234536903 -0.602748338068981 -0.7022 -0.9351 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O01 compound treatment -1.6753 -1.55 -1.18 -0.9851 -0.935 -0.87 -0.613861386 -0.60065982536903 -0.602876288476198 -1.531 -0.9658 3557850 ACon1_000597 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@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O02 compound treatment 0.015 0.14 0.11 -0.37 -0.32 -0.3 -0.227272727 -0.21407116636903 -0.214861099077238 -0.2335 -0.6128 3558145 ACon1_000598 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(C7CC[C@@]6(C)[C@]5(C)CC3)C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O03 compound treatment 0.246 0.371 0.28 0.186 0.236 0.22 0.538043478 0.55124503863097 0.553279158842662 0.6091 0.9245 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O04 compound treatment -0.4967 -0.372 -0.28 -0.105 -0.0547 -0.05 -0.181102362 -0.16790080136903 -0.168520363251115 -0.2905 -0.8696 3558210 ACon1_000600 Oc1ccc(/C=C/C(=O)NCCCCN(CCCN(CCCNC(=O)\C=C\c2ccc(O)cc2)C(=O)\C=C\c3ccc(O)cc3)C(=O)\C=C\c4ccc(O)cc4)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O05 compound treatment -0.7472 -0.623 -0.48 -0.0255 0.0248 0.02 -0.180327869 -0.16712630836903 -0.167743012335389 -0.3578 -0.7095 3558099 ACon1_000601 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O[C@@H]5O[C@H](CO)C(O)[C@H](O)[C@H]5O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O06 compound treatment -2.8408 -2.72 -2.07 -1.9041 -1.85 -1.72 -2.886524823 -2.87332326236903 -2.88392596083 -3.8528 -0.9767 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O07 compound treatment -0.0947 0.0299 0.02 0.303 0.353 0.33 0.509677419 0.52287897963097 0.524808427746054 0.5051 0.8161 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O08 compound treatment -1.2165 -1.09 -0.83 -0.0569 -0.00656 -0.01 -0.25748503 -0.24428346936903 -0.24518488690135 -0.6261 -0.7209 3557525 ACon1_000604 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O09 compound treatment -0.374 -0.249 -0.19 -0.6516 -0.601 -0.56 0.025773196 0.0389747566309696 0.0391185753225731 -0.4088 -0.6931 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O10 compound treatment -2.2928 -2.17 -1.65 -2.1296 -2.08 -1.93 -0.699367089 -0.68616552836903 -0.688697511556196 -2.4645 -0.9369 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O11 mock treatment -0.3961 -0.271 -0.21 -0.4681 -0.418 -0.39 -0.384057971 -0.37085641036903 -0.372224888027969 -0.5578 -0.9695 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O12 mock treatment -0.1778 -0.0531 -0.04 -0.0172 0.0331 0.03 -0.20610687 -0.19290530936903 -0.193617139065865 -0.1175 -0.5871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O13 compound treatment -1.5812 -1.46 -1.11 0.2895 0.34 0.31 -2.451965066 -2.43876350536903 -2.44776265781515 -1.8733 -0.6921 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O14 compound treatment -0.0046 0.12 0.09 -0.0407 0.00957 0.01 -0.676767677 -0.66356611636903 -0.666014706659208 -0.3265 -0.4857 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O15 compound treatment 0.3544 0.479 0.37 0.6649 0.715 0.66 0.375 0.38820156063097 0.389634042713078 0.8184 0.9618 3553200 ACon1_000609 CC(=CCCC(C)(O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O16 compound treatment 1.3435 1.47 0.96 1.2584 1.31 1.08 1.590673575 1.60387513563097 1.25695734055724 1.9042 0.994 3074726 ACon1_000610 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]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O17 compound treatment -0.1111 0.0135 0.01 -0.303 -0.253 -0.23 -0.032894737 -0.0196931763690304 -0.0197658451193636 -0.1406 -0.5979 3557679 ACon1_000611 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[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)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O18 compound treatment -2.0985 -1.97 -1.51 -0.7941 -0.744 -0.69 -0.671532847 -0.65833128636903 -0.660760559889421 -1.6488 -0.9246 3559274 ACon1_000612 COc1cc(OC)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)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O19 compound treatment -0.7443 -0.62 -0.47 -0.0784 -0.0281 -0.03 0.130630631 0.14383219163097 0.144362939207066 -0.2047 -0.4134 3557735 ACon1_000613 COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]5(C)C(CCC45O)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O20 compound treatment -1.8033 -1.68 -1.28 -2.7389 -2.69 -2.49 -2.765432099 -2.75223053836903 -2.76238639896278 -3.7718 -0.959 3558277 ACon1_000614 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)c6ccc(O)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O21 compound treatment -4.3643 -4.24 -3.24 -2.3487 -2.3 -2.13 -3.907407407 -3.89420584636903 -3.90857564975132 -5.3533 -0.9729 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O22 compound treatment -0.9548 -0.83 -0.63 -0.4087 -0.358 -0.33 0.134796238 0.14799779863097 0.148543917493516 -0.4715 -0.6456 3557897 ACon1_000616 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O23 compound treatment -1.2378 -1.11 -0.85 -0.9362 -0.886 -0.82 -0.583333333 -0.57013177236903 -0.572235585519683 -1.2944 -0.9864 3555034 ACon1_000617 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@H](C)[C@H](O)[C@H]2OC(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 O24 compound treatment -1.7676 -1.64 -1.25 -1.9426 -1.89 -1.75 -2.051094891 -2.03789333036903 -2.04541325294806 -2.9164 -0.9817 3559877 ACon1_000618 OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P01 compound treatment -0.5574 -0.433 -0.33 -0.2846 -0.234 -0.22 -0.259668508 -0.24646694736903 -0.247376422038231 -0.4588 -0.9841 3559267 ACon1_000619 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)[C@H]([C@H](O)[C@](C)(CO)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P02 compound treatment -2.766 -2.64 -2.02 -2.2545 -2.2 -2.04 -1.668789809 -1.65558824836903 -1.66169744715041 -3.3015 -0.9959 3559411 ACon1_000620 CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1OC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P03 compound treatment -0.0705 0.0542 0.04 -0.3478 -0.298 -0.28 -0.143617021 -0.13041546036903 -0.130896699573491 -0.2108 -0.6847 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P04 compound treatment -1.1188 -0.994 -0.76 -0.7436 -0.693 -0.64 -0.21192053 -0.19871896936903 -0.199452251745674 -0.9238 -0.9114 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P05 compound treatment -1.1899 -1.07 -0.81 -0.5596 -0.509 -0.47 -0.215827338 -0.20262577736903 -0.203373476051598 -0.859 -0.8934 3557935 ACon1_000623 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P06 compound treatment 0.8553 0.98 0.75 -0.1746 -0.124 -0.12 1.358974359 1.37217591963097 1.17592019721229 1.0442 0.7468 3554108 ACon1_000624 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P07 compound treatment -0.4471 -0.322 -0.25 0.5175 0.568 0.53 0.626373626 0.63957518663097 0.641935249258026 0.5321 0.6148 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P08 compound treatment 1.0739 1.2 0.88 1.1613 1.21 1.04 2.405228758 2.41843031863097 1.46126866175157 1.955 0.9774 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P09 compound treatment 0.0119 0.137 0.1 -0.0149 0.0354 0.03 0.423469388 0.43667094863097 0.438282285042586 0.3321 0.7353 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P10 compound treatment 0.485 0.61 0.47 0.3286 0.379 0.35 0.206896552 0.22009811263097 0.22091028505536 0.5987 0.9608 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P11 mock treatment -3.0429 -2.92 -2.23 -3.1787 -3.13 -2.9 -6.939393939 -6.92619237836903 -6.95175035516625 -6.9718 -0.8877 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P12 mock treatment -0.0417 0.083 0.06 -0.514 -0.464 -0.43 -0.008130081 0.0050714796309696 0.0050901936301852 -0.2084 -0.4801 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P13 compound treatment -0.8798 -0.755 -0.58 -0.3777 -0.327 -0.3 0.075471698 0.0886732586309696 0.0890004671407565 -0.4564 -0.6944 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P14 compound treatment -1.468 -1.34 -1.03 0.0349 0.0852 0.08 -0.335714286 -0.32251272536903 -0.323702812548464 -0.7332 -0.6802 3557957 ACon1_000630 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(C)C(O)CC31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P15 compound treatment -0.2691 -0.144 -0.11 0.3052 0.355 0.33 0.291946309 0.30514786963097 0.306273879673097 0.3032 0.655 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P16 compound treatment 1.6834 1.81 1.04 0.5603 0.611 0.57 4.75 4.76320156063097 1.75024242598975 1.9384 0.917 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P17 compound treatment -0.9513 -0.827 -0.63 -0.6667 -0.616 -0.57 -0.838028169 -0.82482660836903 -0.827870257486294 -1.1717 -0.9871 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P18 compound treatment -2.915 -2.79 -2.13 -1.3961 -1.35 -1.25 -1.899328859 -1.88612729836903 -1.89308719712651 -3.0418 -0.9781 3558198 ACon1_000634 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)c(O)c6)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P19 compound treatment -0.6865 -0.562 -0.43 -0.3333 -0.283 -0.26 0.427230047 0.44043160763097 0.442056821051802 -0.1436 -0.2146 3559409 ACon1_000635 CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P20 compound treatment -0.906 -0.781 -0.6 -0.1474 -0.0971 -0.09 0.023255814 0.0364573746309696 0.036591904064171 -0.375 -0.6208 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P21 compound treatment 1.6618 1.79 1.04 1.1969 1.25 1.06 1.419689119 1.43289067963097 1.19851800097586 1.9003 0.9978 1001932 ACon1_000637 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P22 compound treatment -0.7623 -0.638 -0.49 -0.4662 -0.416 -0.39 -0.012820513 3.810476309696E-4 3.82453714713588E-4 -0.5031 -0.8107 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P23 compound treatment -1.7589 -1.63 -1.25 -3.053 -3.0 -2.78 -6.0 -5.98679843936903 -6.0088900081913 -5.7945 -0.8601 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2291 P24 compound treatment 0.4741 0.599 0.46 0.6475 0.698 0.65 -0.074626866 -0.0614253053690304 -0.0616519676451587 0.6013 0.7575 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A01 compound treatment -0.6667 -0.542 -0.41 0.1773 0.228 0.21 0.020512821 0.0337143816309696 0.0338387892905298 -0.0976 -0.2096 3558339 ACon1_000641 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A02 compound treatment -2.7438 -2.62 -2.0 -1.4976 -1.45 -1.34 -1.092105263 -1.07890370236903 -1.08288490795577 -2.5529 -0.9674 3558365 ACon1_000642 CC(=CCC/C(=C/C(C/C(=C/C(CC(C)(O)C=C)OC(=O)C)/C)OC(=O)C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A03 compound treatment 0.5238 0.648 0.49 0.4043 0.455 0.42 0.789808917 0.80301047763097 0.805973624196073 0.994 0.9602 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A04 compound treatment 1.5304 1.65 1.01 1.0664 1.12 1.0 1.317948718 1.33115027863097 1.16004082543201 1.8306 0.9976 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A05 compound treatment -0.2822 -0.158 -0.12 -0.1628 -0.112 -0.1 0.573770492 0.58697205263097 0.589138007210661 0.2106 0.3451 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A06 compound treatment -0.616 -0.491 -0.37 -0.4505 -0.4 -0.37 -0.916666667 -0.90346510636903 -0.906798935255705 -0.954 -0.9095 3558221 ACon1_000646 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC(=O)c3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A07 compound treatment 0.0378 0.162 0.12 0.4828 0.533 0.49 0.755555556 0.76875711663097 0.771593866677201 0.8021 0.8677 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A08 compound treatment -0.4816 -0.357 -0.27 -1.0338 -0.984 -0.91 0.2125 0.22570156063097 0.226534410042966 -0.5523 -0.5652 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A09 compound treatment -1.3375 -1.21 -0.93 -0.5394 -0.489 -0.45 -1.205405405 -1.19220384436903 -1.19660313282759 -1.4867 -0.9415 3557259 ACon1_000649 COc1c(C)c(oc(=O)c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A10 compound treatment 0.3459 0.471 0.36 0.4483 0.499 0.46 0.390990991 0.40419255163097 0.405684041224654 0.7081 0.9948 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A11 compound treatment -0.8134 -0.689 -0.53 -0.0752 -0.0249 -0.02 0.128378378 0.14157993863097 0.142102375287188 -0.2347 -0.4307 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A12 compound treatment -0.7301 -0.605 -0.46 -0.5493 -0.499 -0.46 -0.005988024 0.0072135366309696 0.00724015492162176 -0.5293 -0.81 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A13 mock treatment -0.6111 -0.486 -0.37 -0.1891 -0.139 -0.13 -0.067039106 -0.0538375453690304 -0.0540362084526112 -0.3197 -0.8062 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A14 mock treatment -0.5773 -0.453 -0.35 -0.0225 0.0278 0.03 -0.169230769 -0.15602920836903 -0.156604963512598 -0.275 -0.7233 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A15 compound treatment 0.3257 0.45 0.34 -4.7333 -4.68 -4.34 0.218934911 0.23213647163097 0.232993066168289 -2.1707 -0.4983 3557496 ACon1_000653 CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A16 compound treatment 0.3022 0.427 0.33 0.5577 0.608 0.56 0.322147651 0.33534921163097 0.336586666050601 0.7074 0.966 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A17 compound treatment 1.0478 1.17 0.87 1.2308 1.28 1.07 1.469387755 1.48258931563097 1.21626133432022 1.824 0.9913 3558190 ACon1_000655 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@]71CCC(C)CO7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A18 compound treatment 0.1735 0.298 0.23 0.1996 0.25 0.23 0.117845118 0.13104667863097 0.131530247060611 0.3409 0.9736 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A19 compound treatment -0.8465 -0.722 -0.55 -0.2468 -0.196 -0.18 -0.492822967 -0.47962140636903 -0.481391231996992 -0.701 -0.9299 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A20 compound treatment 0.2209 0.346 0.26 0.2151 0.265 0.25 -0.102189781 -0.0889882203690304 -0.0893165911024972 0.2425 0.6532 3558454 ACon1_000658 CC1CCC23CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C13C(=CC2(C)C)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A21 compound treatment -0.2475 -0.123 -0.09 0.203 0.253 0.23 -0.413173653 -0.39997209236903 -0.401448008268829 -0.1505 -0.3173 3558413 ACon1_000659 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A22 compound treatment -2.5029 -2.38 -1.81 -2.0 -1.95 -1.81 -1.352331606 -1.33913004536903 -1.3440714984443 -2.8661 -0.9913 3553177 ACon1_000660 CC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@H]3OC(=O)C(=C)C31)/COC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A23 compound treatment 0.4832 0.608 0.46 0.5683 0.619 0.57 0.467625899 0.48082745963097 0.482601735652394 0.8772 0.9956 3558349 ACon1_000661 CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)CC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 A24 compound treatment -1.3868 -1.26 -0.96 -2.4709 -2.42 -2.24 -1.363636364 -1.35043480336903 -1.35541797153491 -2.6327 -0.9433 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B01 compound treatment -0.7703 -0.646 -0.49 -0.1117 -0.0614 -0.06 0.109090909 0.12229246963097 0.122743734616196 -0.2464 -0.4823 3558522 ACon1_000663 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3C[C@H](O)[C@@](C)(O)[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B02 compound treatment -0.0031 0.122 0.09 1.48 1.53 1.15 0.13559322 0.14879478063097 0.149343840394714 0.8057 0.6905 3558331 ACon1_000664 CC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)O)C3(C)CO)C(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B03 compound treatment 0.2816 0.406 0.31 -0.1718 -0.121 -0.11 0.086956522 0.10015808263097 0.100527670683408 0.1721 0.4992 3558658 ACon1_000665 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B04 compound treatment 0.025 0.15 0.11 0.527 0.577 0.53 0.766666667 0.77986822763097 0.782745978201243 0.8265 0.8657 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B05 compound treatment -1.2716 -1.15 -0.88 -0.4191 -0.369 -0.34 0.340136054 0.35333761463097 0.354641447106736 -0.4977 -0.4956 3558677 ACon1_000667 C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@@]3(C)[C@H](CCC4=CCOC4=O)C(=C)CC[C@H]13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B06 compound treatment -0.3015 -0.177 -0.13 0.1701 0.22 0.2 0.576388889 0.58959044963097 0.591766066219182 0.3816 0.5959 3559891 ACon1_000668 CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C3(O)COC(=O)C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B07 compound treatment 0.3899 0.515 0.39 0.7783 0.829 0.77 0.297709924 0.31091148463097 0.312058762684493 0.8499 0.9271 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B08 compound treatment 0.3528 0.477 0.36 0.0707 0.121 0.11 0.011320755 0.0245223156309696 0.024612804133118 0.2893 0.7572 3557836 ACon1_000670 COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)O[C@@H](OCCc4ccc(O)c(O)c4)[C@H](O)[C@H]2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B09 compound treatment 0.0469 0.172 0.13 0.1875 0.238 0.22 0.076433121 0.0896346816309696 0.0899654378370064 0.2547 0.9379 3558686 ACon1_000671 COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B10 compound treatment 0.0323 0.157 0.12 0.202 0.252 0.23 0.474025974 0.48722753463097 0.489025427231232 0.4863 0.8762 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B11 compound treatment -1.1009 -0.976 -0.74 -1.3102 -1.26 -1.17 -1.489626556 -1.47642499536903 -1.48187307329022 -1.9592 -0.9662 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B12 compound treatment -0.4398 -0.315 -0.24 -0.5132 -0.463 -0.43 -0.492907801 -0.47970624036903 -0.481476379038456 -0.6643 -0.9655 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B13 mock treatment -0.2283 -0.104 -0.08 0.1757 0.226 0.21 -0.029761905 -0.0165603443690304 -0.0166214528214117 0.0655 0.2921 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B14 mock treatment -0.4685 -0.344 -0.26 0.1769 0.227 0.21 0.362869198 0.37607075863097 0.377458477481116 0.1879 0.3717 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B15 compound treatment -2.0586 -1.93 -1.48 -2.056 -2.01 -1.86 -1.904191617 -1.89099005636903 -1.89796789893306 -3.0201 -0.9941 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B16 compound treatment -1.3947 -1.27 -0.97 -1.3408 -1.29 -1.19 0.075555556 0.0887571166309696 0.0890846345807347 -1.198 -0.7774 3553396 ACon1_000676 CC(=O)OCC1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@@H](O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B17 compound treatment -1.7375 -1.61 -1.23 -0.893 -0.843 -0.78 -0.284810127 -0.27160856636903 -0.272610814799043 -1.3185 -0.8893 3489715 ACon1_000677 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B18 compound treatment -0.6507 -0.526 -0.4 0.1809 0.231 0.21 0.414634146 0.42783570663097 0.429414440582577 0.1397 0.2234 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B19 compound treatment 0.9274 1.05 0.8 0.8141 0.864 0.8 1.288 1.30120156063097 1.14812115518403 1.5885 0.9845 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B20 compound treatment 0.497 0.622 0.47 0.5227 0.573 0.53 0.374695864 0.38789742463097 0.389328784436883 0.805 0.9923 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B21 compound treatment 1.9005 2.03 1.08 1.601 1.65 1.19 1.702857143 1.71605870363097 1.29164021642998 2.0581 0.9975 3557374 ACon1_000681 C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)\C(=C/3\C(=O)NC(C(C)O)C3=O)\O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B22 compound treatment 0.4153 0.54 0.41 1.4649 1.52 1.15 1.381578947 1.39478050763097 1.18445615544027 1.585 0.932 3558646 ACon1_000682 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B23 compound treatment 0.4333 0.558 0.43 0.7669 0.817 0.76 0.54679803 0.55999959063097 0.562066015552763 1.0072 0.9738 3558270 ACon1_000683 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[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)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 B24 compound treatment 1.4146 1.54 0.98 0.8699 0.92 0.85 0.950138504 0.96334006463097 0.96689483493977 1.6165 0.9981 3558889 ACon1_000684 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(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1OC8OC(CO)C(O)C(O)C8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C01 compound treatment 0.8892 1.01 0.77 0.8214 0.872 0.81 0.996303142 1.00950470263097 1.01322982263299 1.4977 0.9926 3558360 ACon1_000685 COC(=O)[C@]1(C)CC[C@H](OC(=O)C)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2CC[C@](C)(C=C)[C@@H]3OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C02 compound treatment -0.146 -0.0214 -0.02 -0.7 -0.65 -0.6 -0.408839779 -0.39563821836903 -0.397098142069208 -0.586 -0.8127 3558319 ACon1_000686 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C03 compound treatment -1.6653 -1.54 -1.18 -1.0099 -0.96 -0.89 -1.441860465 -1.42865890436903 -1.43393072315983 -2.0196 -0.9822 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C04 compound treatment -0.4251 -0.3 -0.23 0.2923 0.343 0.32 0.392045455 0.40524701563097 0.406742396246585 0.2856 0.506 3553465 ACon1_000688 CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C05 compound treatment -0.1719 -0.0472 -0.04 0.0046 0.0549 0.05 0.309352518 0.32255407863097 0.323744318405892 0.1954 0.5928 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C06 compound treatment -0.9128 -0.788 -0.6 -0.0114 0.039 0.04 -0.03649635 -0.0232947893690304 -0.0233807482413322 -0.3399 -0.5637 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C07 compound treatment -0.2397 -0.115 -0.09 -2.3156 -2.27 -2.1 0.139175258 0.15237681863097 0.152939096284008 -1.1734 -0.5574 3558617 ACon1_000691 COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCCc4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C08 compound treatment -0.7139 -0.589 -0.45 -0.5104 -0.46 -0.43 0.086666667 0.0998682276309696 0.100236746104777 -0.4477 -0.7135 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C09 compound treatment -0.917 -0.792 -0.6 -0.6189 -0.569 -0.53 -0.960591133 -0.94738957236903 -0.95088548460851 -1.2021 -0.9665 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C10 compound treatment -0.9077 -0.783 -0.6 -0.9243 -0.874 -0.81 -0.474619289 -0.46141772836903 -0.463120381565946 -1.0796 -0.9749 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C11 mock treatment 0.0613 0.186 0.14 0.0108 0.0611 0.06 0.160493827 0.17369538763097 0.174336331809869 0.2153 0.9286 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C12 mock treatment -0.2473 -0.123 -0.09 -1.0 -0.95 -0.88 -0.595744681 -0.58254312036903 -0.584692731979627 -0.8993 -0.8483 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C13 compound treatment 0.0493 0.174 0.13 0.0124 0.0628 0.06 0.223958333 0.23715989363097 0.238035024832578 0.2476 0.8886 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C14 compound treatment -0.4018 -0.277 -0.21 0.1559 0.206 0.19 0.324840764 0.33804232463097 0.339289716764688 0.184 0.4154 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C15 mock treatment -0.0661 0.0586 0.04 0.5352 0.586 0.54 0.2 0.21320156063097 0.213988284452958 0.4624 0.7909 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C16 mock treatment -0.2181 -0.0935 -0.07 0.3267 0.377 0.35 0.132450331 0.14565189163097 0.146189353985957 0.2448 0.6356 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C17 compound treatment -2.1455 -2.02 -1.54 -1.3148 -1.26 -1.17 0.2 0.21320156063097 0.213988284452958 -1.4428 -0.7406 3558236 ACon1_000697 CC(C)C1(CC12)C(=O)CC2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C18 compound treatment -1.1465 -1.02 -0.78 -1.0893 -1.04 -0.96 0.360655738 0.37385729863097 0.375236849709239 -0.789 -0.6097 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C19 compound treatment -1.0976 -0.973 -0.74 -0.6392 -0.589 -0.55 -0.552147239 -0.53894567836903 -0.540934413360818 -1.0558 -0.9883 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C20 compound treatment 0.5588 0.683 0.52 0.5654 0.616 0.57 0.393034826 0.40623638663097 0.407735418072274 0.8657 0.9909 3558260 ACon1_000700 CC(C)C(O)(C(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C21 compound treatment -3.08 -2.96 -2.26 -1.2658 -1.22 -1.13 -1.572463768 -1.55926220736903 -1.56501595851247 -2.8554 -0.9624 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C22 compound treatment -0.1667 -0.042 -0.03 -0.0348 0.0155 0.01 0.395765472 0.40896703263097 0.410476140284902 0.2268 0.5504 3558258 ACon1_000702 C[C@H](O)C1=CC2(CC[C@H]3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C23 compound treatment -0.0987 0.026 0.02 -0.3966 -0.346 -0.32 -0.445121951 -0.43192039036903 -0.433514196996431 -0.4239 -0.7857 3555893 ACon1_000703 OC[C@H]1O[C@@H](Oc2cc(C(=O)O)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 C24 compound treatment 0.7388 0.863 0.66 0.3036 0.354 0.33 0.201492537 0.21469409763097 0.215486328984937 0.694 0.9051 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D01 compound treatment -1.0508 -0.926 -0.71 -0.0909 -0.0406 -0.04 -0.239583333 -0.22638177236903 -0.227217131794447 -0.5609 -0.7546 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D02 compound treatment -0.2068 -0.0821 -0.06 -0.5246 -0.474 -0.44 0.100775194 0.11397675463097 0.114397334235339 -0.2237 -0.4883 3553508 ACon1_000706 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)(O)C(=O)[C@@]2(O)[C@H](OC(=O)C)[C@@](C)(OC(=O)C)[C@H](OC(=O)C)[C@@H]2[C@H]3OC(=O)CC[C@]31OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D03 compound treatment -0.3515 -0.227 -0.17 0.3042 0.354 0.33 0.423236515 0.43643807563097 0.438048552730225 0.3425 0.5965 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D04 compound treatment 0.6395 0.764 0.58 0.5595 0.61 0.56 0.706586826 0.71978838663097 0.722444439752144 1.0798 0.9937 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D05 compound treatment 0.616 0.741 0.57 0.3919 0.442 0.41 0.449074074 0.46227563463097 0.463981453542485 0.8306 0.9911 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D06 compound treatment -1.3128 -1.19 -0.91 -1.3217 -1.27 -1.18 -1.377245509 -1.36404394836903 -1.36907733492232 -1.9936 -0.9867 3558535 ACon1_000710 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[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D07 compound treatment 0.2908 0.415 0.32 0.6632 0.713 0.66 0.65 0.66320156063097 0.665648805693267 0.9488 0.9584 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D08 compound treatment 0.3149 0.44 0.34 0.6307 0.681 0.63 0.809917355 0.82311891563097 0.826156263281425 1.0347 0.9474 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D09 compound treatment -1.6418 -1.52 -1.16 -0.6122 -0.562 -0.52 -0.803921569 -0.79072000836903 -0.793637802522439 -1.427 -0.9533 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D10 compound treatment 0.0653 0.19 0.14 0.6853 0.736 0.68 0.88590604 0.89910760063097 0.902425350115794 0.998 0.8755 3554771 ACon1_000714 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D11 mock treatment -3.9679 -3.84 -2.93 -1.536 -1.49 -1.38 -1.106666667 -1.09346510636903 -1.09750004422384 -3.1212 -0.9125 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D12 mock treatment 0.4531 0.578 0.44 0.4545 0.505 0.47 0.380645161 0.39384672163097 0.395300034623623 0.7527 0.9977 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D13 compound treatment 0.0354 0.16 0.12 0.6524 0.703 0.65 0.361111111 0.37431267163097 0.375693903057103 0.6631 0.8711 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D14 compound treatment -2.0333 -1.91 -1.46 -0.3553 -0.305 -0.28 -0.838028169 -0.82482660836903 -0.827870257486294 -1.4819 -0.8722 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D15 mock treatment -0.2111 -0.0864 -0.07 0.406 0.456 0.42 0.278225806 0.29142736663097 0.29250274736941 0.3747 0.7233 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D16 mock treatment -0.1554 -0.0308 -0.02 0.119 0.169 0.16 0.62962963 0.64283119063097 0.645203268066471 0.4495 0.6765 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D17 compound treatment 0.6493 0.774 0.59 0.4023 0.453 0.42 0.528571429 0.54177298963097 0.543772157534765 0.8969 0.9904 3558202 ACon1_000717 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@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D18 compound treatment -1.2085 -1.08 -0.83 -0.8472 -0.797 -0.74 -0.979238754 -0.96603719336903 -0.969601916210181 -1.4633 -0.9937 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D19 compound treatment 0.3255 0.45 0.34 0.6 0.65 0.6 1.482517483 1.49571904363097 1.22084092319487 1.2508 0.8909 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D20 compound treatment 1.4932 1.62 1.0 1.3185 1.37 1.1 2.056 2.06920156063097 1.38568002887138 2.0125 0.9903 3558603 ACon1_000720 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)C2C1)C(=O)O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D21 compound treatment -0.5516 -0.427 -0.33 0.3553 0.406 0.38 0.655405405 0.66860696563097 0.671074156892855 0.4162 0.4983 3614430 ACon1_000721 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC4=CC(=O)OC4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D22 compound treatment -1.375 -1.25 -0.95 -1.0345 -0.984 -0.91 -0.630952381 -0.61775082036903 -0.620030350054455 -1.435 -0.9843 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D23 compound treatment 0.6774 0.802 0.61 -0.0849 -0.0346 -0.03 -0.107142857 -0.0939412963690304 -0.0942879441867258 0.2804 0.4522 3554692 ACon1_000723 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)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](OC(=O)CC5\C(=C\C)\C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC)[C@@H](O)[C@@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 D24 compound treatment -0.136 -0.0114 -0.01 -0.2541 -0.204 -0.19 0.155440415 0.16864197563097 0.169264272481065 -0.0162 -0.064 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E01 mock treatment -0.5314 -0.407 -0.31 -0.254 -0.204 -0.19 -0.216374269 -0.20317270836903 -0.203922425252803 -0.4058 -0.9743 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E02 mock treatment -0.1944 -0.0698 -0.05 -0.7083 -0.658 -0.61 -0.167938931 -0.15473737036903 -0.155308358569402 -0.4722 -0.7483 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E03 compound treatment -0.6686 -0.544 -0.42 -0.0044 0.0459 0.04 0.446043165 0.45924472563097 0.460939360345214 0.051 0.0821 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E04 compound treatment -0.3155 -0.191 -0.15 0.0897 0.14 0.13 -0.537878788 -0.52467722736903 -0.526613311103147 -0.3133 -0.5579 3558499 ACon1_000726 OCC1OC(Oc2ccc(/C=C/C(=O)OC3COC(OCC4OC(OC(C#N)c5ccccc5)C(O)C(O)C4O)C(O)C3O)cc2)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E05 compound treatment -1.1096 -0.985 -0.75 -2.2571 -2.21 -2.04 -1.791139241 -1.77793768036903 -1.78449835432947 -2.644 -0.9392 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E06 compound treatment 1.9 2.02 1.08 0.7801 0.83 0.77 1.926605505 1.93980706563097 1.3535974010216 1.851 0.9759 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E07 compound treatment -0.0243 0.1 0.08 0.3223 0.373 0.35 0.503355705 0.51655726563097 0.518463386323005 0.5428 0.865 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E08 compound treatment -1.7115 -1.59 -1.21 -1.9381 -1.89 -1.75 -2.0 -1.98679843936903 -1.99412981938855 -2.8597 -0.9809 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E09 mock treatment 0.1302 0.255 0.19 0.4954 0.546 0.51 0.516304348 0.52950590863097 0.53145981042686 0.7109 0.937 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E10 mock treatment 0.5294 0.654 0.5 0.0747 0.125 0.12 0.224489796 0.23769135663097 0.238568448956133 0.4927 0.8718 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E11 compound treatment -0.189 -0.0644 -0.05 -0.2024 -0.152 -0.14 0.00456621 0.0177677706309696 0.0178333345432488 -0.0994 -0.6616 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E12 compound treatment -1.6627 -1.54 -1.17 -1.1307 -1.08 -1.0 -1.295081967 -1.28188040636903 -1.28661060557417 -1.998 -0.9948 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E13 compound treatment -1.2667 -1.14 -0.87 0.0147 0.065 0.06 -0.215116279 -0.20191471836903 -0.202659793210325 -0.5854 -0.6528 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E14 compound treatment -1.0237 -0.899 -0.69 -0.7808 -0.731 -0.68 -0.389312977 -0.37611141636903 -0.377499285248149 -1.0046 -0.9708 3557896 ACon1_000734 CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1OC6OC(CO)C(O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E15 compound treatment 0.3262 0.451 0.34 -0.6962 -0.646 -0.6 -0.475555556 -0.46235399536903 -0.464060103435368 -0.4145 -0.4986 3555889 ACon1_000735 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E16 compound treatment 0.1404 0.265 0.2 -0.2529 -0.203 -0.19 0.522292994 0.53549455463097 0.537470554813268 0.3188 0.5277 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E17 mock treatment -0.375 -0.25 -0.19 -0.5179 -0.468 -0.43 -0.117241379 -0.10403981836903 -0.104423730209563 -0.4206 -0.8678 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E18 mock treatment 0.1992 0.324 0.25 0.2339 0.284 0.26 0.392857143 0.40605870363097 0.407557079413617 0.5299 0.9733 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E19 compound treatment 1.6257 1.75 1.03 0.8199 0.87 0.81 1.946969697 1.96017125763097 1.35881428414036 1.8442 0.978 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E20 compound treatment -0.303 -0.178 -0.14 -0.4912 -0.441 -0.41 -0.246987952 -0.23378639136903 -0.23464907418806 -0.4498 -0.9176 3558256 ACon1_000738 OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E21 compound treatment -0.5261 -0.401 -0.31 -0.575 -0.525 -0.49 -0.284482759 -0.27128119836903 -0.272282238795671 -0.6146 -0.9669 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E22 compound treatment -0.0678 0.0568 0.04 -0.2308 -0.18 -0.17 -0.030405405 -0.0172038443690304 -0.0172673273667854 -0.0814 -0.4692 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E23 compound treatment 0.5333 0.658 0.5 0.3509 0.401 0.37 0.879310345 0.89251190563097 0.895805316689922 1.0216 0.9355 3558345 ACon1_000741 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 E24 compound treatment -1.4141 -1.29 -0.98 -0.5812 -0.531 -0.49 -0.357142857 -0.34394129636903 -0.345210455986897 -1.0512 -0.9118 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F01 mock treatment 0.1661 0.291 0.22 0.3552 0.406 0.38 -0.158823529 -0.14562196836903 -0.146159320305769 0.2605 0.5663 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F02 mock treatment -0.1395 -0.0148 -0.01 0.0675 0.118 0.11 0.222720478 0.23592203863097 0.2367926020892 0.1932 0.7402 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F03 compound treatment -1.3391 -1.21 -0.93 -1.4643 -1.41 -1.31 -1.743421053 -1.73021949236903 -1.73660408396342 -2.2936 -0.9702 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F04 compound treatment 0.1579 0.283 0.22 -0.3089 -0.259 -0.24 0.876033058 0.88923461863097 0.892515936346202 0.5015 0.5285 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F05 compound treatment -0.7316 -0.607 -0.46 -1.2842 -1.23 -1.14 0.433566434 0.44676799463097 0.448416589618914 -0.6682 -0.5093 3552924 ACon1_000745 C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C4CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F06 compound treatment -1.1239 -0.999 -0.76 -0.1979 -0.148 -0.14 0.436507937 0.44970949763097 0.451368946903825 -0.2585 -0.2883 3554676 ACon1_000746 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)OCCc3ccc(OC(=O)C[C@H]4\C(=C/C)\[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F07 compound treatment -0.0515 0.0731 0.06 0.4982 0.548 0.51 1.366197183 1.37939874363097 1.17866384162684 1.0059 0.783 3554523 ACon1_000747 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F08 compound treatment 1.1186 1.24 0.9 1.2381 1.29 1.07 0.863874346 0.87707590663097 0.880312358125023 1.645 0.9959 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F09 mock treatment -0.1638 -0.0392 -0.03 -0.1468 -0.0965 -0.09 -0.262948207 -0.24974664636903 -0.250668223282345 -0.2136 -0.7976 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F10 mock treatment -0.0142 0.11 0.08 0.1642 0.214 0.2 0.363057325 0.37625888563097 0.377647298678625 0.3814 0.8768 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F11 compound treatment 0.461 0.586 0.45 0.7895 0.84 0.78 0.281879195 0.29508075563097 0.296169617547262 0.878 0.9295 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F12 compound treatment 0.6681 0.793 0.6 0.7592 0.809 0.75 0.357512953 0.37071451363097 0.372082467684247 0.9968 0.9654 3558182 ACon1_000750 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](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@]43C)C2CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F13 compound treatment -1.5704 -1.45 -1.1 -0.8259 -0.776 -0.72 -1.491525424 -1.47832386336903 -1.48377894820276 -1.9083 -0.962 3559736 ACon1_000751 CC(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@H](O)C[C@H](C)[C@@]13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F14 compound treatment -0.2963 -0.172 -0.13 -0.5939 -0.544 -0.5 -1.768807339 -1.75560577836903 -1.76208404655701 -1.3836 -0.7531 3553501 ACon1_000752 CC(C)[C@]1(O)CC2=CC[C@H](OC1=O)/C(=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C2)OC(=O)/C(=C/CO)/CO)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F15 compound treatment -1.4526 -1.33 -1.01 -1.2832 -1.23 -1.14 -0.700636943 -0.68743538236903 -0.689972051377394 -1.6425 -0.9805 3559723 ACon1_000753 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(CO)OC2[C@H]3OC(=O)C(=C)C31)\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F16 compound treatment 0.3427 0.467 0.36 0.133 0.183 0.17 2.128 2.14120156063097 1.40249727184925 1.1136 0.7643 3558093 ACon1_000754 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F17 mock treatment -2.3171 -2.19 -1.67 -0.5623 -0.512 -0.47 -1.161538462 -1.14833690136903 -1.15257431873737 -1.9051 -0.9132 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F18 mock treatment -0.1092 0.0155 0.01 0.0904 0.141 0.13 0.403225806 0.41642736663097 0.417964003269495 0.3234 0.7383 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F19 compound treatment 0.3735 0.498 0.38 0.0039 0.0542 0.05 0.180769231 0.19397079163097 0.194686553007642 0.3609 0.8392 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F20 compound treatment 0.6386 0.763 0.58 0.7238 0.774 0.72 0.983333333 0.99653489363097 1.0002121544256 1.3276 0.9752 3558634 ACon1_000756 CCC(C)(O)CC(=O)O[C@H]/1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC\C=C1/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F21 compound treatment -0.0118 0.113 0.09 0.8679 0.918 0.85 0.608108108 0.62130966863097 0.623602330634461 0.9006 0.8513 3614460 ACon1_000757 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CN1CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F22 compound treatment -0.2903 -0.166 -0.13 0.1611 0.211 0.2 0.54109589 0.55429745063097 0.556342834387018 0.3612 0.5989 3555003 ACon1_000758 COc1cc(oc(=O)c1)c2c(C)cc(O)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F23 compound treatment -0.7031 -0.578 -0.44 -0.2824 -0.232 -0.21 -0.734265734 -0.72106417336903 -0.723724934203486 -0.7968 -0.9111 3557852 ACon1_000759 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)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 F24 compound treatment 0.9878 1.11 0.85 1.0732 1.12 1.01 1.195652174 1.20885373463097 1.10950043928666 1.7109 0.9942 3558059 ACon1_000760 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](OC5OCC(O)(CO)C5O)[C@H](O)[C@H]4O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G01 compound treatment -2.5977 -2.47 -1.89 0.044 0.0943 0.09 -0.79245283 -0.77925126936903 -0.782126743334197 -1.4907 -0.7291 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G02 compound treatment -0.3502 -0.226 -0.17 0.0963 0.147 0.14 0.593023256 0.60622481663097 0.608461814818565 0.3303 0.5107 3558440 ACon1_000762 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H](C(=C)CO)[C@@](C)(C[C@@H]2O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G03 mock treatment -0.0339 0.0907 0.07 -0.1525 -0.102 -0.09 0.060606061 0.0738076216309696 0.0740799752385583 0.0281 0.2026 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G04 mock treatment -0.2051 -0.0805 -0.06 0.2508 0.301 0.28 -0.045751634 -0.0325500733690304 -0.0326701846761479 0.1067 0.3712 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G05 compound treatment -0.1256 -9.16E-4 0.0 0.2571 0.307 0.28 0.989130435 1.00233199563097 1.00603064800561 0.7448 0.7124 3552674 ACon1_000763 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](O)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G06 compound treatment 0.0603 0.185 0.14 0.523 0.573 0.53 0.531073446 0.54427500663097 0.546283407095592 0.7034 0.9079 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G07 compound treatment -4.0731 -3.95 -3.01 -1.1487 -1.1 -1.02 -4.269230769 -4.25602920836903 -4.27173415703541 -4.7931 -0.9 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G08 compound treatment 0.0356 0.16 0.12 0.1506 0.201 0.19 -0.544502618 -0.53130105736903 -0.533261583348497 -0.1298 -0.2247 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G09 compound treatment -2.1515 -2.03 -1.55 -1.1424 -1.09 -1.01 -1.351515152 -1.33831359136903 -1.3432520316905 -2.2523 -0.9859 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G10 compound treatment -1.2267 -1.1 -0.84 -1.4586 -1.41 -1.3 -0.797619048 -0.784417487369031 -0.787312024922466 -1.693 -0.973 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G11 compound treatment -0.2925 -0.168 -0.13 -0.0703 -0.02 -0.02 -0.708920188 -0.69571862736903 -0.698285861942419 -0.4878 -0.6868 3558069 ACon1_000769 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3CCC(CO)[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G12 compound treatment -2.2819 -2.16 -1.65 -2.3445 -2.29 -2.12 -1.578571429 -1.56536986836903 -1.57114615706984 -3.084 -0.9907 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G13 compound treatment -0.3043 -0.18 -0.14 -0.1545 -0.104 -0.1 0.0 0.0132015606309696 0.0132502750128206 -0.1272 -0.7565 3558151 ACon1_000771 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G14 compound treatment -0.9511 -0.826 -0.63 0.0774 0.128 0.12 0.24852071 0.26172227063097 0.262688038163069 -0.1442 -0.208 3557929 ACon1_000772 C[C@@]12C[C@@H](O)[C@@H]3C[C@@]2(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(COC(=O)c5ccccc5)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G15 compound treatment -0.6019 -0.477 -0.36 -0.4313 -0.381 -0.35 -0.810218978 -0.79701741736903 -0.799958449258891 -0.8758 -0.9247 3558123 ACon1_000773 COc1ccc(/C=C/C(=O)O[C@]2(C)CCC3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G16 compound treatment -0.4921 -0.367 -0.28 0.334 0.384 0.36 -0.141843972 -0.12864241136903 -0.129117107938992 -0.031 -0.0658 3557915 ACon1_000774 COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc3ccccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G17 compound treatment -0.8782 -0.754 -0.58 -0.0253 0.025 0.02 0.58436214 0.59756370063097 0.599768738891715 0.0277 0.0333 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G18 compound treatment 0.5925 0.717 0.55 0.8326 0.883 0.82 0.815286624 0.82848818463097 0.831545345137469 1.2681 0.9844 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G19 mock treatment -1.88 -1.76 -1.34 -2.8018 -2.75 -2.55 -0.785714286 -0.77251272536903 -0.775363333788773 -2.692 -0.903 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G20 mock treatment -0.2879 -0.163 -0.12 -1.7149 -1.66 -1.54 0.325688073 0.33888963363097 0.340140152374891 -0.7654 -0.4834 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G21 compound treatment -1.9355 -1.81 -1.38 -0.4834 -0.433 -0.4 -0.106598985 -0.0933974243690304 -0.0937420652733746 -1.0835 -0.7514 3558300 ACon1_000777 CC(CO)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G22 compound treatment 0.1801 0.305 0.23 0.4118 0.462 0.43 0.273809524 0.28701108463097 0.288070169080378 0.5476 0.9678 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G23 compound treatment -1.1173 -0.993 -0.76 -0.6627 -0.612 -0.57 -0.645714286 -0.63251272536903 -0.634846727180677 -1.1312 -0.9928 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 G24 compound treatment 0.5706 0.695 0.53 0.4918 0.542 0.5 0.587412587 0.60061414763097 0.602830442185128 0.9442 0.997 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H01 compound treatment -0.8725 -0.748 -0.57 0.2253 0.276 0.26 0.141935484 0.15513704463097 0.155709507648233 -0.0923 -0.1432 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H02 compound treatment -1.6739 -1.55 -1.18 -1.038 -0.988 -0.91 -0.262886598 -0.24968503736903 -0.250606386942227 -1.3553 -0.8942 3558708 ACon1_000782 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)/C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H03 mock treatment -0.1864 -0.0617 -0.05 -1.8475 -1.8 -1.66 -0.029411765 -0.0162102043690304 -0.0162700207882849 -0.9974 -0.5991 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H04 mock treatment -0.3662 -0.242 -0.18 -0.491 -0.441 -0.41 -0.08 -0.0667984393690304 -0.0670449287632343 -0.3808 -0.8409 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H05 compound treatment -0.2492 -0.125 -0.1 0.1068 0.157 0.15 0.068181818 0.0813833786309696 0.0816836871394692 0.0763 0.3973 3552202 ACon1_000783 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(O)C3=CCOC3=O)C(=C)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H06 compound treatment 0.9037 1.03 0.78 0.4302 0.481 0.44 0.571884984 0.58508654463097 0.587245541597144 1.049 0.9745 3558285 ACon1_000784 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%101CCC(C)CO%10 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H07 compound treatment 0.4406 0.565 0.43 -0.5122 -0.462 -0.43 -0.739130435 -0.72592887436903 -0.728607586179793 -0.4185 -0.4412 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H08 compound treatment -0.7872 -0.663 -0.51 -0.0577 -0.00738 -0.01 -0.539534884 -0.52633332336903 -0.528275518175556 -0.6009 -0.8217 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H09 compound treatment -0.4356 -0.311 -0.24 0.0268 0.0771 0.07 0.537267081 0.55046864163097 0.552499896901085 0.2232 0.3687 3558737 ACon1_000787 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H10 compound treatment 1.0404 1.17 0.87 0.427 0.477 0.44 0.088888889 0.10209044963097 0.102467168208847 0.8179 0.8319 3559235 ACon1_000788 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H11 compound treatment -0.5746 -0.45 -0.34 -0.373 -0.323 -0.3 -0.257142857 -0.24394129636903 -0.244841451266829 -0.5121 -0.9908 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H12 compound treatment 1.1092 1.23 0.89 0.6713 0.722 0.67 0.670103093 0.68330465363097 0.685826080055316 1.2983 0.9907 3552656 ACon1_000790 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)c3ccccc3)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H13 compound treatment -2.5609 -2.44 -1.86 -0.77 -0.72 -0.67 -1.164473684 -1.15127212336903 -1.1555203718451 -2.1252 -0.9288 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H14 compound treatment -1.502 -1.38 -1.05 -1.0863 -1.04 -0.96 -1.410958904 -1.39775734336903 -1.40291513394117 -1.9706 -0.9862 3557252 ACon1_000792 CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H15 compound treatment -1.957 -1.83 -1.4 -0.4343 -0.384 -0.36 0.062222222 0.0754237826309696 0.0757020999489322 -0.9688 -0.6706 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H16 compound treatment 0.8408 0.965 0.74 -0.0583 -0.00794 -0.01 0.183391003 0.19659256363097 0.197317999470072 0.535 0.7015 3558095 ACon1_000794 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)/C(=C/C)/C)[C@]5(C)[C@H](CC[C@]5(O)[C@]4(O)CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H17 compound treatment -1.1047 -0.98 -0.75 -1.3967 -1.35 -1.25 -1.350253807 -1.33705224636903 -1.34198603226792 -1.9263 -0.9736 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H18 compound treatment -0.5479 -0.423 -0.32 -0.6736 -0.623 -0.58 -0.837545126 -0.82434356536903 -0.827385432034824 -0.9974 -0.9416 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H19 mock treatment 0.16 0.285 0.22 0.2806 0.331 0.31 -0.096774194 -0.0835726333690304 -0.0838810203308478 0.2539 0.6597 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H20 mock treatment -1.4338 -1.31 -1.0 -0.5854 -0.535 -0.5 -0.421348315 -0.40814675436903 -0.409652835157459 -1.0993 -0.9254 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H21 compound treatment -3.0223 -2.9 -2.21 -3.0533 -3.0 -2.78 -1.321782178 -1.30858061736903 -1.31340934161303 -3.6404 -0.9611 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H22 compound treatment -0.6986 -0.574 -0.44 -0.8235 -0.773 -0.72 -0.633333333 -0.620131772369031 -0.622420087879717 -1.0256 -0.9815 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H23 compound treatment -0.8068 -0.682 -0.52 -0.0448 0.00554 0.01 -0.218543046 -0.20534148536903 -0.206099205142301 -0.4166 -0.744 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 H24 compound treatment -0.7939 -0.669 -0.51 -0.188 -0.138 -0.13 -0.196428571 -0.18322701036903 -0.183903126685733 -0.4746 -0.8512 3558108 ACon1_000800 CC1(C)[C@H]2C[C@@H]1C(=CC2)CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I01 compound treatment -0.522 -0.397 -0.3 0.2604 0.311 0.29 0.036144578 0.0493461386309696 0.0495282282116895 0.0196 0.0466 3558341 ACon1_000801 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I02 compound treatment -0.9333 -0.809 -0.62 -0.1 -0.0497 -0.05 0.131578947 0.14478050763097 0.145314754537867 -0.299 -0.4703 3558497 ACon1_000802 CC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4[C@H](OC(=O)C4=C)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I03 compound treatment 0.6863 0.811 0.62 0.6239 0.674 0.62 0.804780876 0.81798243663097 0.82100083043147 1.1917 0.9908 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I04 compound treatment 0.5683 0.693 0.53 0.2798 0.33 0.31 0.251461988 0.26466354863097 0.265640169617719 0.6352 0.9536 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I05 mock treatment -0.2222 -0.0976 -0.07 -0.1552 -0.105 -0.1 0.013071895 0.0262734556309696 0.026370405922373 -0.0838 -0.6697 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I06 mock treatment 0.097 0.222 0.17 0.1515 0.202 0.19 0.50802139 0.52122295063097 0.523146287920879 0.5076 0.8741 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I07 compound treatment -0.1686 -0.044 -0.03 -0.0851 -0.0348 -0.03 -0.218487395 -0.20528583436903 -0.206043348787484 -0.1569 -0.7429 3557857 ACon1_000805 COc1c2ccoc2c(OC)c3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I08 compound treatment -1.0151 -0.89 -0.68 -1.5936 -1.54 -1.43 -1.011428571 -0.99822701036903 -1.00191051515429 -1.7958 -0.9589 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I09 compound treatment -0.9276 -0.803 -0.61 -0.6681 -0.618 -0.57 -0.863414634 -0.85021307336903 -0.853350399740403 -1.1767 -0.9837 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I10 compound treatment -1.0074 -0.883 -0.67 -1.161 -1.11 -1.03 -0.505976096 -0.49277453536903 -0.494592896663838 -1.2683 -0.957 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I11 compound treatment -0.2386 -0.114 -0.09 0.0805 0.131 0.12 0.056680162 0.0698817226309696 0.0701395894859431 0.0602 0.3654 3558071 ACon1_000809 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccc(O)cc3)[C@H]4CCC(CO)[C@H]41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I12 compound treatment -3.1066 -2.98 -2.28 -3.2734 -3.22 -2.98 -4.462184874 -4.44898331336903 -4.46540027179043 -5.615 -0.9626 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I13 compound treatment -1.6628 -1.54 -1.17 -0.9349 -0.885 -0.82 -0.493902439 -0.48070087836903 -0.482474687299623 -1.4291 -0.9462 3558138 ACon1_000811 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccc(O)cc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I14 compound treatment -1.9273 -1.8 -1.38 -0.3448 -0.295 -0.27 -0.325123153 -0.31192159236903 -0.313072597767785 -1.1324 -0.7881 3555622 ACon1_000812 O[C@H]1[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(=O)Cc3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I15 compound treatment 0.1777 0.302 0.23 0.0397 0.09 0.08 0.236051502 0.24925306263097 0.250172818196994 0.3258 0.9298 3558149 ACon1_000813 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H]4C/C(=C\CC2)/C(=O)O4)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I16 compound treatment 0.3456 0.47 0.36 0.1557 0.206 0.19 0.477272727 0.49047428763097 0.492284160903051 0.6015 0.9423 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I17 compound treatment -2.0888 -1.96 -1.5 -2.0161 -1.97 -1.82 0.386075949 0.39927750963097 0.40075086248768 -1.6849 -0.7045 3558279 ACon1_000815 C/C(=C\CCC(O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/CCC(C)(O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I18 compound treatment 1.6609 1.79 1.04 1.5675 1.62 1.18 1.679127726 1.69232928663097 1.28452331572157 2.0215 0.9962 3558214 ACon1_000816 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I19 compound treatment 0.7184 0.843 0.64 0.6697 0.72 0.67 1.290322581 1.30352414163097 1.14905572731101 1.4198 0.9619 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I20 compound treatment -0.8185 -0.694 -0.53 -1.6257 -1.58 -1.46 -0.898203593 -0.88500203236903 -0.888267731641175 -1.6608 -0.9288 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I21 mock treatment -0.6129 -0.488 -0.37 -0.638 -0.588 -0.54 -0.273333333 -0.26013177236903 -0.26109167088747 -0.6801 -0.9587 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I22 mock treatment -0.5608 -0.436 -0.33 -0.375 -0.325 -0.3 -0.565400844 -0.55219928336903 -0.554236924788847 -0.6857 -0.9618 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I23 compound treatment -1.2619 -1.14 -0.87 -1.0 -0.95 -0.88 -0.674846626 -0.66164506536903 -0.664086566890343 -1.3922 -0.9925 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 I24 compound treatment -0.3686 -0.244 -0.19 -0.4569 -0.407 -0.38 -0.545454545 -0.53225298436903 -0.534217023004058 -0.6333 -0.9319 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J01 compound treatment 0.3702 0.495 0.38 0.8613 0.912 0.84 0.669902913 0.68310447363097 0.685625161381668 1.1013 0.9566 3553370 ACon1_000821 CC(=O)OC[C@@]12C[C@H](O)C(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J02 compound treatment -0.3364 -0.212 -0.16 -4.5425 -4.49 -4.16 -0.460526316 -0.44732475536903 -0.448975404830378 -2.754 -0.6578 3558605 ACon1_000822 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J03 compound treatment 0.5803 0.705 0.54 0.7126 0.763 0.71 -0.074285714 -0.0610841533690304 -0.0613095567781761 0.6831 0.7674 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J04 compound treatment -2.4583 -2.33 -1.78 -1.9069 -1.86 -1.72 -1.071428571 -1.05822701036903 -1.06213191798633 -2.6339 -0.9779 3559918 ACon1_000824 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J05 mock treatment -0.7845 -0.66 -0.5 -0.0278 0.0225 0.02 -0.132616487 -0.11941492636903 -0.119855573083799 -0.3479 -0.6715 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J06 mock treatment -0.3242 -0.2 -0.15 -0.1351 -0.0848 -0.08 0.523178808 0.53638036863097 0.538359637508739 0.1776 0.3143 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J07 compound treatment 0.6815 0.806 0.62 0.7522 0.802 0.74 0.984375 0.99757656063097 1.001257665226 1.3623 0.9798 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J08 compound treatment -0.0369 0.0878 0.07 0.5936 0.644 0.6 0.196891192 0.21009275263097 0.2108680048047 0.5047 0.7935 3558372 ACon1_000826 CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J09 compound treatment 0.3838 0.508 0.39 -0.4114 -0.361 -0.33 -0.925925926 -0.91272436536903 -0.916092361358459 -0.4979 -0.4744 3558673 ACon1_000827 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(=O)cc(oc3c1OC)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J10 compound treatment 0.5058 0.63 0.48 0.3026 0.353 0.33 0.581081081 0.59428264163097 0.596475572629136 0.8108 0.9733 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J11 compound treatment -0.3603 -0.236 -0.18 -0.3759 -0.326 -0.3 -0.513888889 -0.50068732836903 -0.502534888243498 -0.568 -0.9266 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J12 compound treatment 0.9394 1.06 0.81 0.2381 0.288 0.27 0.173652695 0.18685425563097 0.187543756653897 0.7313 0.8356 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J13 compound treatment -0.462 -0.337 -0.26 -0.5738 -0.523 -0.48 -0.136094675 -0.12289311436903 -0.123346595761691 -0.4997 -0.8883 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J14 compound treatment -0.2489 -0.124 -0.09 -1.071 -1.02 -0.95 0.090909091 0.10411065163097 0.104494824849582 -0.5401 -0.5652 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J15 compound treatment -0.9649 -0.84 -0.64 -1.0625 -1.01 -0.94 -0.643356643 -0.63015508236903 -0.632480384366724 -1.2765 -0.982 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J16 compound treatment 0.4333 0.558 0.43 0.1362 0.186 0.17 1.011695906 1.02489746663097 1.02293791545394 0.9361 0.8348 3558192 ACon1_000834 C[C@H]1[C@H]2[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)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]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]6O)O[C@@]91CCC(C)CO9 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J17 compound treatment 0.1573 0.282 0.22 -0.0461 0.00426 0.0 0.093425606 0.10662716663097 0.107020625908713 0.1883 0.7834 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J18 compound treatment 0.2509 0.376 0.29 -0.0297 0.0206 0.02 0.887096774 0.90029833463097 0.903620477980457 0.6982 0.7364 3553097 ACon1_000836 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J19 compound treatment -0.3333 -0.209 -0.16 0.3009 0.351 0.33 0.646067416 0.65926897663097 0.661701710272686 0.4779 0.6335 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J20 compound treatment 0.7603 0.885 0.68 -0.5694 -0.519 -0.48 0.975609756 0.98881131663097 0.992460077061911 0.6854 0.53 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J21 mock treatment 0.0941 0.219 0.17 0.422 0.472 0.44 0.584541063 0.59774262363097 0.59994832212603 0.6952 0.9136 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J22 mock treatment -0.4293 -0.305 -0.23 -0.2975 -0.247 -0.23 0.149659864 0.16286142463097 0.163462390975029 -0.172 -0.4713 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J23 compound treatment 0.7193 0.844 0.64 0.7924 0.843 0.78 0.531135531 0.54433709163097 0.546345721192172 1.1378 0.9895 3558317 ACon1_000839 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)C5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CCC4=C3)c7ccc(=O)oc7)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 J24 compound treatment 2.9249 3.05 1.22 2.0423 2.09 1.3 2.504672897 2.51787445763097 1.48031833811609 2.3111 0.9968 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K01 compound treatment -1.0509 -0.926 -0.71 -0.3015 -0.251 -0.23 -0.564705882 -0.55150432136903 -0.553539398346265 -0.8619 -0.9294 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K02 compound treatment -1.6149 -1.49 -1.14 -0.7157 -0.665 -0.62 -0.805263158 -0.79206159736903 -0.794984342049173 -1.4713 -0.9691 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K03 compound treatment -2.382 -2.26 -1.72 -1.41 -1.36 -1.26 -0.246835443 -0.23363388236903 -0.234496002422652 -1.8568 -0.865 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K04 compound treatment -0.9186 -0.794 -0.61 -0.0596 -0.00926 -0.01 -0.201388889 -0.18818732836903 -0.188881748493283 -0.4638 -0.7308 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K05 compound treatment -0.806 -0.681 -0.52 0.4833 0.534 0.49 0.64516129 0.65836285063097 0.660792240624976 0.3666 0.3759 3557306 ACon1_000845 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C53CO5)[C@@]2(CO)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K06 compound treatment -2.1288 -2.0 -1.53 -0.8095 -0.759 -0.7 0.064102564 0.0773041246309696 0.0775893804996656 -1.2441 -0.7383 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K07 mock treatment -0.4602 -0.336 -0.26 0.4542 0.505 0.47 0.035087719 0.0482892796309696 0.048467469352095 0.1499 0.2801 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K08 mock treatment -0.754 -0.629 -0.48 -0.1202 -0.0699 -0.06 0.199029126 0.21223068663097 0.213013827882072 -0.1916 -0.362 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K09 compound treatment -2.035 -1.91 -1.46 -1.882 -1.83 -1.7 0.828703704 0.84190526463097 0.845011934795964 -1.333 -0.5576 3558035 ACon1_000847 CC1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(CO)C(O)CC31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K10 compound treatment -0.2908 -0.166 -0.13 -0.3351 -0.285 -0.26 -0.086419753 -0.0732181923690304 -0.0734883709548211 -0.2679 -0.888 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K11 compound treatment -1.896 -1.77 -1.35 -1.4813 -1.43 -1.33 -1.406593407 -1.39339184636903 -1.39853352805118 -2.3528 -0.9997 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K12 compound treatment -1.218 -1.09 -0.83 -0.9917 -0.941 -0.87 -0.557251908 -0.54405034736903 -0.546057918830372 -1.3003 -0.9817 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K13 compound treatment -1.7519 -1.63 -1.24 -1.042 -0.992 -0.92 -1.203592814 -1.19039125336903 -1.19478385328125 -1.9369 -0.992 3558118 ACon1_000851 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc(O)c3c(=O)cc(oc13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K14 compound treatment -0.6105 -0.486 -0.37 0.1605 0.211 0.2 0.35971223 0.37291379063097 0.374289860120185 0.1147 0.2042 3557898 ACon1_000852 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K15 mock treatment -0.1624 -0.0378 -0.03 0.2034 0.254 0.23 -0.040935673 -0.0277341123690304 -0.0278364525527413 0.1029 0.4319 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K16 mock treatment -0.6393 -0.515 -0.39 -0.2986 -0.248 -0.23 -0.277992278 -0.26479071736903 -0.265767807614426 -0.5129 -0.9733 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K17 compound treatment -0.1435 -0.0189 -0.01 -0.2517 -0.201 -0.19 0.258555133 0.27175669363097 0.27275948865757 0.0415 0.1255 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K18 compound treatment -0.0265 0.0982 0.07 0.8571 0.907 0.84 1.054794521 1.06799608163097 1.04449493914959 1.1314 0.8427 3558216 ACon1_000854 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(=CC2=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K19 compound treatment -3.0552 -2.93 -2.24 -2.9356 -2.89 -2.67 -2.959854015 -2.94665245436903 -2.95752574100967 -4.5412 -0.9937 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K20 compound treatment 0.5301 0.655 0.5 0.4715 0.522 0.48 0.352601156 0.36580271663097 0.367152545921477 0.7794 0.9915 3558262 ACon1_000856 CC(C)C(O)(C(=O)C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K21 compound treatment -1.0504 -0.926 -0.71 -0.8129 -0.763 -0.71 0.262008734 0.27521029463097 0.276225833608273 -0.656 -0.6331 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K22 compound treatment 0.0957 0.22 0.17 0.7606 0.811 0.75 0.757062147 0.77026370763097 0.773106017069103 0.977 0.8956 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K23 mock treatment -3.1897 -3.07 -2.34 -0.4917 -0.441 -0.41 -2.592105263 -2.57890370236903 -2.5884199787568 -3.0807 -0.8771 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 K24 mock treatment -0.8289 -0.704 -0.54 -0.2857 -0.235 -0.22 -0.2421875 -0.22898593936903 -0.229830908293596 -0.5688 -0.9118 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L01 compound treatment -1.2412 -1.12 -0.85 0.2978 0.348 0.32 0.162162162 0.17536372263097 0.176010823044766 -0.2042 -0.2201 3552660 ACon1_000859 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L02 compound treatment -5.2759 -5.15 -3.93 -2.5057 -2.46 -2.27 -2.044776119 -2.03157455836903 -2.03907116438113 -4.7594 -0.9561 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L03 compound treatment -3.4221 -3.3 -2.52 -3.0785 -3.03 -2.8 -2.803468208 -2.79026664736903 -2.80056286300032 -4.6886 -0.9988 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L04 compound treatment -3.0443 -2.92 -2.23 -2.4293 -2.38 -2.2 -2.512727273 -2.49952571236903 -2.508749080227 -4.0066 -0.9982 3559920 ACon1_000862 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L05 compound treatment 0.9259 1.05 0.8 0.4189 0.469 0.43 0.710982659 0.72418421963097 0.7268564935834 1.1334 0.9719 3558706 ACon1_000863 CC1C2C3=CCC4C5(C)C[C@@H](O)[C@H](O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L06 compound treatment 1.0375 1.16 0.87 0.5015 0.552 0.51 0.690566038 0.70376759863097 0.706364534288232 1.2058 0.9784 3558287 ACon1_000864 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%111CCC(C)CO%11 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L07 mock treatment 0.148 0.273 0.21 0.1115 0.162 0.15 -0.108108108 -0.0949065473690304 -0.0952567570084763 0.1516 0.5543 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L08 mock treatment -2.0508 -1.93 -1.47 -0.6452 -0.595 -0.55 -0.161971831 -0.14877027036903 -0.149319239688751 -1.2528 -0.7946 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L09 compound treatment 0.7339 0.859 0.66 0.5616 0.612 0.57 0.905405405 0.91860696563097 0.921996668693027 1.2377 0.9784 3552042 ACon1_000865 C/C=C(\C)/CC(/C=C(\C)/C(O)C(C)/C=C(\C)/C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L10 compound treatment -2.841 -2.72 -2.07 -2.5729 -2.52 -2.34 -2.203296703 -2.19009514236903 -2.19817669681837 -3.8145 -0.9988 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L11 compound treatment -2.9529 -2.83 -2.16 -2.3007 -2.25 -2.08 -2.336734694 -2.32353313336903 -2.33210708030352 -3.7956 -0.9989 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L12 compound treatment 0.7606 0.885 0.68 0.5127 0.563 0.52 0.098684211 0.11188577163097 0.112298635409373 0.7558 0.8782 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L13 compound treatment -0.9785 -0.854 -0.65 -0.2441 -0.194 -0.18 -0.367567568 -0.35436600736903 -0.355673634662541 -0.6852 -0.8971 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L14 compound treatment -1.5683 -1.44 -1.1 -1.1765 -1.13 -1.04 -0.862068966 -0.84886740536903 -0.851999766161966 -1.73 -0.9944 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L15 mock treatment -1.9167 -1.79 -1.37 -1.3975 -1.35 -1.25 -1.072463768 -1.05926220736903 -1.06317093491213 -2.1236 -0.9948 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L16 mock treatment -2.4314 -2.31 -1.76 -1.1007 -1.05 -0.97 -1.279220779 -1.26601921836903 -1.27069088904179 -2.3115 -0.9717 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L17 compound treatment -0.0658 0.0589 0.04 -0.1162 -0.0658 -0.06 0.375796178 0.38899773863097 0.390433158647478 0.2161 0.5435 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L18 compound treatment -0.5298 -0.405 -0.31 -1.2437 -1.19 -1.11 -0.45631068 -0.44310911936903 -0.444744212934557 -1.0733 -0.8721 3553101 ACon1_000872 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L19 compound treatment -0.395 -0.27 -0.21 -0.4384 -0.388 -0.36 -0.289655172 -0.27645361136903 -0.277473738243782 -0.4868 -0.9761 3614554 ACon1_000873 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L20 compound treatment 0.1745 0.299 0.23 -0.5476 -0.497 -0.46 0.220689655 0.23389121563097 0.234754285256474 0.0015 0.0026 3558638 ACon1_000874 C/C=C(/C)\C(=O)O[C@H]\1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC/C=C1\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L21 compound treatment 0.0 0.125 0.1 -0.0641 -0.0137 -0.01 0.029850746 0.0430523066309696 0.0432111716745363 0.0725 0.689 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L22 compound treatment -0.9617 -0.837 -0.64 -1.2866 -1.24 -1.14 -0.551282051 -0.538080490369031 -0.540066032776261 -1.3415 -0.9462 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L23 mock treatment -3.9935 -3.87 -2.95 -2.4247 -2.37 -2.2 -1.097435897 -1.08423433636903 -1.08823521224684 -3.6022 -0.9384 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 L24 mock treatment -0.2 -0.0754 -0.06 -0.0556 -0.00524 0.0 0.036231884 0.0494334446309696 0.0496158563749504 -0.0074 -0.0966 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M01 compound treatment -1.1429 -1.02 -0.78 -1.2656 -1.22 -1.13 -0.40625 -0.39304843936903 -0.394498806662458 -1.3261 -0.9317 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M02 compound treatment -0.7736 -0.649 -0.5 -0.1103 -0.06 -0.06 -0.153846154 -0.14064459336903 -0.141163578557083 -0.3995 -0.7713 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M03 compound treatment 0.1726 0.297 0.23 0.1037 0.154 0.14 0.165853659 0.17905521963097 0.179715941842937 0.317 0.9827 3558587 ACon1_000879 COc1cc(C[C@@H]2COC([C@@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M04 compound treatment 0.9185 1.04 0.8 0.5 0.55 0.51 0.461538462 0.47474002263097 0.476491835722533 1.0289 0.9721 3554680 ACon1_000880 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(C3CCC(C)C3C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M05 compound treatment 0.5361 0.661 0.5 0.5049 0.555 0.51 0.549019608 0.56222116863097 0.564295791280443 0.9137 0.9988 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M06 compound treatment 1.3516 1.48 0.96 -0.0444 0.00587 0.01 2.458598726 2.47180028663097 1.47161358894261 1.4098 0.8012 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M07 compound treatment -1.6842 -1.56 -1.19 -0.183 -0.133 -0.12 -0.962406015 -0.94920445436903 -0.952707063608754 -1.3081 -0.8553 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M08 compound treatment -1.7393 -1.61 -1.23 -1.9121 -1.86 -1.72 -0.834285714 -0.82108415336903 -0.824113992650698 -2.1825 -0.9599 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M09 mock treatment -0.5155 -0.391 -0.3 -0.1812 -0.131 -0.12 -0.35 -0.33679843936903 -0.33804124150742 -0.4374 -0.9369 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M10 mock treatment -0.2624 -0.138 -0.11 0.0333 0.0836 0.08 -0.227272727 -0.21407116636903 -0.214861099077238 -0.14 -0.5569 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M11 compound treatment -0.968 -0.843 -0.64 -0.5515 -0.501 -0.46 -0.104294479 -0.0910929183690304 -0.0914290555374604 -0.6923 -0.8668 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M12 compound treatment 0.0596 0.184 0.14 -2.0 -1.95 -1.81 -1.453125 -1.43992343936903 -1.44523682482568 -1.7956 -0.775 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M13 mock treatment -0.0456 0.079 0.06 -0.1358 -0.0855 -0.08 0.058064516 0.0712660766309696 0.0715290518175456 0.0304 0.2481 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M14 mock treatment -0.113 0.0117 0.01 -0.8065 -0.756 -0.7 0.058441558 0.0716431186309696 0.0719074851203222 -0.3576 -0.508 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M15 compound treatment 1.3357 1.46 0.96 1.8957 1.95 1.27 1.202586207 1.21578776763097 1.1125031173316 1.9275 0.9938 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M16 compound treatment 0.6429 0.768 0.59 0.7071 0.757 0.7 0.705128205 0.71832976563097 0.720980436371806 1.1593 0.996 3557904 ACon1_000888 Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)C[C@H](O)[C@H]2O)occc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M17 compound treatment -0.1034 0.0213 0.02 0.0888 0.139 0.13 1.228395062 1.24159662263097 1.12352878188289 0.7324 0.6476 3554555 ACon1_000889 COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC(OC(=O)C)C3=C2CC(OC(=O)C)[C@](C)(C=C)C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M18 compound treatment -1.3935 -1.27 -0.97 -0.5614 -0.511 -0.47 -0.903426791 -0.89022523036903 -0.893510203488334 -1.3481 -0.963 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M19 compound treatment -0.0984 0.0262 0.02 0.0417 0.092 0.09 0.255172414 0.26837397463097 0.269364287264794 0.2162 0.7635 3558411 ACon1_000891 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M20 compound treatment -0.1391 -0.0145 -0.01 -0.9067 -0.856 -0.79 -2.835497835 -2.82229627436903 -2.83271068083577 -2.0997 -0.7138 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M21 compound treatment -0.0671 0.0575 0.04 0.2774 0.328 0.3 0.053691275 0.0668928356309696 0.0671396733518356 0.2393 0.7624 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M22 compound treatment -0.0065 0.118 0.09 -0.3906 -0.34 -0.32 0.071895425 0.0850969856309696 0.085410997524584 -0.0806 -0.2379 3552748 ACon1_000894 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](Oc4ccc5c(=O)c(coc5c4)c6ccc(O)cc6)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M23 compound treatment -0.7047 -0.58 -0.44 -0.5342 -0.484 -0.45 -0.732919255 -0.71971769436903 -0.722373486632421 -0.9313 -0.9717 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 M24 compound treatment -0.0338 0.0909 0.07 -0.1389 -0.0886 -0.08 -0.643410853 -0.63020929236903 -0.632534794404183 -0.3725 -0.5806 3558504 ACon1_000896 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3[C@@H](C[C@H](O)C3=C)C(=C)C[C@@H]2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N01 compound treatment -0.0941 0.0306 0.02 0.2731 0.323 0.3 -0.082417582 -0.0692160213690304 -0.0694714317549258 0.1463 0.4744 3555900 ACon1_000897 OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(c4ccc(O)c(O)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N02 compound treatment -0.5909 -0.466 -0.36 -0.2657 -0.215 -0.2 0.18877551 0.20197707063097 0.202722375555054 -0.2035 -0.4469 3614577 ACon1_000898 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N03 compound treatment 0.2007 0.325 0.25 0.3978 0.448 0.41 -0.388535032 -0.37533347136903 -0.37671846959438 0.1654 0.2699 3558675 ACon1_000899 COc1ccccc1c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N04 compound treatment -5.7418 -5.62 -4.29 -4.3892 -4.34 -4.02 -3.423236515 -3.41003495436903 -3.42261814430664 -6.7704 -0.9958 3559922 ACon1_000900 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N05 compound treatment 0.1517 0.276 0.21 0.5328 0.583 0.54 0.544520548 0.55772210863097 0.559780129536684 0.7567 0.939 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N06 compound treatment 1.3418 1.47 0.96 1.2715 1.32 1.08 2.107623318 2.12082487863097 1.39780873279956 1.9881 0.9874 3558417 ACon1_000902 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)\C=C\c7ccc(OC)cc7)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N07 compound treatment 0.9461 1.07 0.82 1.128 1.18 1.03 1.14507772 1.15827928063097 1.08706262627743 1.6929 0.993 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N08 compound treatment 1.169 1.29 0.91 -0.7832 -0.733 -0.68 1.133333333 1.14653489363097 1.08171266715666 0.76 0.4841 3558683 ACon1_000904 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N09 mock treatment 0.0476 0.172 0.13 0.3958 0.446 0.41 0.282828283 0.29602984363097 0.29712220772678 0.486 0.9246 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N10 mock treatment 0.0243 0.149 0.11 -0.1515 -0.101 -0.09 0.25 0.26320156063097 0.264172786812992 0.164 0.5423 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N11 compound treatment -2.5983 -2.47 -1.89 -2.5731 -2.52 -2.34 -3.149122807 -3.13592124636903 -3.14749294378577 -4.2557 -0.9782 3614587 ACon1_000905 CC1CCC/C=C/C/C=C\C(OC(=O)/C=C\C=C\C=C\C(=O)O)/C=C/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N12 compound treatment -0.0051 0.12 0.09 -0.3448 -0.295 -0.27 -0.033707865 -0.0205063043690304 -0.0205819736000638 -0.1167 -0.4047 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N13 mock treatment -0.0905 0.0342 0.03 0.0318 0.0822 0.08 -0.168918919 -0.15571735836903 -0.156291962771378 -0.0312 -0.1778 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N14 mock treatment -0.3596 -0.235 -0.18 0.0 0.0503 0.05 0.19858156 0.21178312063097 0.212564610342407 0.0461 0.1634 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N15 compound treatment -0.4493 -0.325 -0.25 -0.1059 -0.0556 -0.05 0.635714286 0.64891584663097 0.651310376734311 0.2033 0.291 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N16 compound treatment -0.3282 -0.204 -0.16 -0.2928 -0.243 -0.22 0.393063584 0.40626514463097 0.407764282190652 0.0161 0.0328 3552752 ACon1_000908 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N17 compound treatment -0.5251 -0.4 -0.31 0.617 0.667 0.62 0.367088608 0.38029016863097 0.381693457303175 0.4007 0.5085 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N18 compound treatment -1.507 -1.38 -1.05 -1.6987 -1.65 -1.53 -0.401960784 -0.38875922336903 -0.390193763252964 -1.7156 -0.9048 3558595 ACon1_000910 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)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N19 compound treatment -0.1556 -0.0309 -0.02 0.5147 0.565 0.52 1.065789474 1.07899103463097 1.04986169535085 0.8946 0.7625 3614597 ACon1_000911 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(OC(=O)C)C2CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N20 compound treatment -1.216 -1.09 -0.83 -1.006 -0.956 -0.88 -0.754098361 -0.74089680036903 -0.74363074453323 -1.4211 -0.9975 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N21 compound treatment -0.5053 -0.381 -0.29 -0.6268 -0.576 -0.53 -0.388601036 -0.37539947536903 -0.376784717152255 -0.6935 -0.9698 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N22 compound treatment 0.7725 0.897 0.68 0.733 0.783 0.73 0.592783505 0.60598506563097 0.608221179126059 1.1652 0.9974 3559260 ACon1_000914 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N23 compound treatment -0.7871 -0.662 -0.51 -0.6761 -0.626 -0.58 -0.967741935 -0.954540374369031 -0.958062673405413 -1.1796 -0.9602 3558089 ACon1_000915 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](O)[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)[C@H](C)O)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 N24 compound treatment 2.4621 2.59 1.17 1.1151 1.17 1.02 2.378571429 2.39177298963097 1.45599261221487 2.1065 0.9892 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O01 compound treatment 0.5489 0.674 0.51 0.0602 0.111 0.1 -0.093333333 -0.0801317723690304 -0.0804274623913468 0.3094 0.5836 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O02 compound treatment -1.1356 -1.01 -0.77 -2.5248 -2.47 -2.29 -0.347402597 -0.33420103636903 -0.33543425396775 -1.962 -0.8038 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O03 compound treatment -0.2991 -0.175 -0.13 -0.1641 -0.114 -0.11 0.210144928 0.22334648863097 0.224170647716125 -0.0083 -0.0295 3558589 ACon1_000919 CSC(=O)OCC1=C[C@H](O)[C@H]2[C@@H]1[C@H](OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O04 compound treatment -4.5134 -4.39 -3.35 -4.2917 -4.24 -3.93 -4.544217687 -4.53101612636903 -4.5477357897424 -6.8267 -0.9924 3558219 ACon1_000920 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC/C(=C/CO)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O05 compound treatment -0.5957 -0.471 -0.36 -0.1828 -0.132 -0.12 0.549295775 0.56249733563097 0.564572977349708 0.0476 0.0699 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O06 compound treatment -1.5275 -1.4 -1.07 -0.3292 -0.279 -0.26 -0.753424658 -0.74022309736903 -0.74295455553736 -1.1961 -0.9004 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O07 compound treatment -0.5368 -0.412 -0.31 -0.1083 -0.058 -0.05 -0.056962025 -0.0437604643690304 -0.0439219425480761 -0.2379 -0.7388 3557981 ACon1_000923 OC[C@H]1O[C@@H](OC2OC=C(C3CCC(=C)C32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O08 compound treatment -1.4989 -1.37 -1.05 -1.9716 -1.92 -1.78 -1.682619647 -1.66941808636903 -1.67557831790541 -2.6 -0.9777 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O09 compound treatment -1.7732 -1.65 -1.26 -0.5706 -0.52 -0.48 -0.636363636 -0.62316207536903 -0.62546157284082 -1.3655 -0.9194 3551984 ACon1_000925 C/C(=C\OC(=O)/C=C/c1ccc(O)cc1)/C(O)C2OC(=O)/C(=C\COC3OC(CO)C(O)C(O)C3O)/C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O10 compound treatment 0.2843 0.409 0.31 0.2705 0.321 0.3 0.371559633 0.38476119363097 0.38618098059646 0.5747 0.9932 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O11 mock treatment -1.5098 -1.39 -1.06 0.0673 0.118 0.11 -0.482014388 -0.46881282736903 -0.470542768830309 -0.8191 -0.7048 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O12 mock treatment -0.4065 -0.282 -0.22 -0.1552 -0.105 -0.1 0.008130081 0.0213316416309696 0.021410356395456 -0.1679 -0.7085 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O13 compound treatment -0.1991 -0.0745 -0.06 0.3077 0.358 0.33 -0.04 -0.0267984393690304 -0.0268973268752069 0.1431 0.424 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O14 compound treatment -0.3301 -0.205 -0.16 0.1797 0.23 0.21 0.219512195 0.23271375563097 0.233572480373497 0.1673 0.4742 3557917 ACon1_000928 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2C34COC(=O)c5ccccc5)O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O15 compound treatment -2.2083 -2.08 -1.59 -1.6616 -1.61 -1.49 -0.583333333 -0.57013177236903 -0.572235585519683 -2.1098 -0.9359 3555917 ACon1_000929 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O16 compound treatment -1.3462 -1.22 -0.93 -1.1222 -1.07 -0.99 -0.542168675 -0.52896711436903 -0.530919027988663 -1.4177 -0.9701 3557831 ACon1_000930 CC1OC(OC2C(O)C(O)C(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)c(O)c5)OC2CO)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O17 compound treatment 0.8082 0.933 0.71 0.6034 0.654 0.61 1.186046512 1.19924807263097 1.10531203415489 1.3986 0.9663 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O18 compound treatment -0.2275 -0.103 -0.08 0.5837 0.634 0.59 1.078014184 1.09121574463097 1.05576734589335 0.9032 0.7461 3558352 ACon1_000932 C[C@]12C[C@H](OC(=O)C(=C)C(O)CO)[C@@H]3[C@H](OC(=O)C3=C)C2C(CC[C@H]1O)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O19 compound treatment -0.4415 -0.317 -0.24 0.2275 0.278 0.26 0.618604651 0.63180621163097 0.634137606373575 0.375 0.5167 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O20 compound treatment 0.233 0.358 0.27 0.198 0.248 0.23 0.477088949 0.49029050963097 0.492099704753556 0.5744 0.945 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O21 compound treatment -1.5311 -1.41 -1.07 0.4619 0.512 0.47 -0.522292994 -0.50909143336903 -0.510970004787627 -0.6408 -0.5007 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O22 compound treatment -1.4372 -1.31 -1.0 -1.0788 -1.03 -0.95 -0.62254902 -0.60934745936903 -0.61159598025572 -1.4812 -0.9801 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O23 compound treatment -3.2653 -3.14 -2.4 -2.782 -2.73 -2.53 -2.589041096 -2.57583953536903 -2.58534450483594 -4.3367 -0.9995 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 O24 compound treatment -0.9083 -0.784 -0.6 -1.0168 -0.966 -0.89 -0.844444444 -0.83124288336903 -0.834310208843897 -1.3437 -0.9866 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P01 compound treatment 0.6465 0.771 0.59 1.6164 1.67 1.19 0.099502488 0.11270404863097 0.113119931890126 1.0943 0.8192 3558656 ACon1_000939 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)/C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P02 compound treatment 0.1511 0.276 0.21 1.1944 1.24 1.05 1.143884892 1.15708645263097 1.08652170765156 1.3576 0.8881 3558684 ACon1_000940 CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P03 compound treatment 1.2031 1.33 0.92 1.5124 1.56 1.16 1.365384615 1.37858617563097 1.17835594401897 1.8852 0.9943 3558685 ACon1_000941 CC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P04 compound treatment -1.3365 -1.21 -0.92 -0.2443 -0.194 -0.18 0.283018868 0.29622042863097 0.297313495994425 -0.466 -0.4717 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P05 compound treatment -0.9651 -0.84 -0.64 -0.605 -0.555 -0.51 -0.111111111 -0.0979095503690304 -0.0982708412312901 -0.7235 -0.8744 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P06 compound treatment -0.5096 -0.385 -0.29 -0.6012 -0.551 -0.51 -0.981707317 -0.96850575636903 -0.972079588324169 -1.0253 -0.9022 3558470 ACon1_000944 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[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@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P07 compound treatment -1.9433 -1.82 -1.39 -1.7423 -1.69 -1.57 -1.35359116 -1.34038959936903 -1.34533570025801 -2.4825 -0.9978 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P08 compound treatment -1.5111 -1.39 -1.06 -2.3144 -2.26 -2.1 -1.714285714 -1.70108415336903 -1.7073612341873 -2.807 -0.9668 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P09 compound treatment -0.0096 0.115 0.09 -0.0938 -0.0434 -0.04 0.043062201 0.0562637616309696 0.056471377567076 0.0601 0.537 3552709 ACon1_000947 C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P10 compound treatment -1.1458 -1.02 -0.78 -0.383 -0.333 -0.31 -0.318471338 -0.30526977736903 -0.306396237256465 -0.8047 -0.9019 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P11 mock treatment -1.1667 -1.04 -0.8 -0.6099 -0.56 -0.52 -0.54676259 -0.53356102936903 -0.535529894751849 -1.0675 -0.9795 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P12 mock treatment 0.6899 0.815 0.62 -1.0 -0.95 -0.88 -0.37593985 -0.36273828936903 -0.364076810778298 -0.359 -0.3158 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P13 compound treatment 0.7571 0.882 0.67 0.5683 0.619 0.57 0.616766467 0.62996802763097 0.632292639387851 1.0843 0.9979 3553333 ACon1_000949 CC(=O)O[C@@H]1C[C@](C)(C=C)C=C2[C@H](O)CC3C(C)(C)CC[C@@H](OC(=O)C)[C@]3(C)C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P14 compound treatment 0.8529 0.978 0.75 0.8389 0.889 0.82 1.65 1.66320156063097 1.27562992722737 1.6426 0.971 3558552 ACon1_000950 CC1(C)CC[C@@]2([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]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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P15 compound treatment -0.289 -0.164 -0.13 1.0766 1.13 1.01 0.65625 0.66945156063097 0.671921868488271 0.8966 0.737 3559386 ACon1_000951 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P16 compound treatment -0.1269 -0.00226 0.0 -0.2121 -0.162 -0.15 0.320754717 0.33395627763097 0.335188592058393 0.106 0.2888 3558472 ACon1_000952 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P17 compound treatment -1.3253 -1.2 -0.92 -0.3617 -0.311 -0.29 0.238095238 0.25129679863097 0.252224095679299 -0.5498 -0.5537 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P18 compound treatment 0.4671 0.592 0.45 -0.7013 -0.651 -0.6 0.35971223 0.37291379063097 0.374289860120185 0.1288 0.1531 3558599 ACon1_000954 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)C2C1)C(=O)OC6OCC(O[C@H]7OC[C@](O)(CO)[C@H]7O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P19 compound treatment 0.2464 0.371 0.28 1.0203 1.07 0.98 0.363636364 0.37683792463097 0.378228474359867 0.9487 0.8707 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P20 compound treatment -0.4913 -0.367 -0.28 -2.159 -2.11 -1.95 -1.575418994 -1.56221743336903 -1.5679820894359 -2.1941 -0.8708 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P21 compound treatment 0.1656 0.29 0.22 -0.4916 -0.441 -0.41 -0.425925926 -0.41272436536903 -0.414247337758115 -0.3472 -0.5577 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P22 compound treatment -0.1391 -0.0144 -0.01 0.6557 0.706 0.65 0.888888889 0.90209044963097 0.905419205969396 0.8939 0.8003 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P23 compound treatment 0.4672 0.592 0.45 0.8485 0.899 0.83 0.6 0.61320156063097 0.615464303333232 1.0966 0.971 3558309 ACon1_000959 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[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2292 P24 compound treatment -1.791 -1.67 -1.27 -0.6 -0.55 -0.51 -1.166666667 -1.15346510636903 -1.15772144705588 -1.6965 -0.9459 3557994 ACon1_000960 C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@]3(COC(=O)C)[C@H](C[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]13OC4(C)C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A01 compound treatment -1.084 -0.959 -0.73 -0.7576 -0.707 -0.65 -1.212903226 -1.19970166536903 -1.20412862114098 -1.496 -0.9627 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A02 compound treatment -0.3301 -0.205 -0.16 0.8882 0.938 0.87 0.321428571 0.33463013163097 0.33586493261146 0.6051 0.6405 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A03 compound treatment 0.7789 0.904 0.69 0.6082 0.659 0.61 0.246987952 0.26018951263097 0.261149624213701 0.9009 0.9416 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A04 compound treatment -1.0736 -0.949 -0.72 -0.4397 -0.389 -0.36 -0.387096774 -0.37389521336903 -0.375274904354473 -0.8429 -0.9452 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A05 compound treatment 0.2778 0.402 0.31 0.1463 0.197 0.18 0.974137931 0.98733949163097 0.990982820958189 0.8546 0.8113 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A06 compound treatment 2.7798 2.9 1.21 1.317 1.37 1.1 2.611111111 2.62431267163097 1.4996701994215 2.1984 0.9913 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A07 compound treatment -1.1658 -1.04 -0.79 -0.297 -0.247 -0.23 -0.2265625 -0.21336093936903 -0.214148251306085 -0.7142 -0.8363 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A08 compound treatment -0.5797 -0.455 -0.35 -0.8692 -0.819 -0.76 -0.163793103 -0.15059154236903 -0.151147232268396 -0.7255 -0.856 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A09 compound treatment -0.5798 -0.455 -0.35 -0.1686 -0.118 -0.11 0.108108108 0.12130966863097 0.121757307034117 -0.1935 -0.5038 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A10 compound treatment -0.7975 -0.673 -0.51 -0.7009 -0.651 -0.6 -0.440366972 -0.42716541136903 -0.428741671899483 -0.8918 -0.9906 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A11 compound treatment -0.3143 -0.19 -0.14 -1.127 -1.08 -1.0 -0.503703704 -0.49050214336903 -0.4923121194301 -0.9434 -0.8414 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A12 compound treatment -0.4444 -0.32 -0.24 -0.6106 -0.56 -0.52 -0.954954955 -0.94175339436903 -0.945228508845659 -0.9862 -0.892 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A13 mock treatment -0.2191 -0.0945 -0.07 0.2349 0.285 0.26 0.033557047 0.0467586076309696 0.0469311491001662 0.138 0.4967 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A14 mock treatment -0.2063 -0.0817 -0.06 0.375 0.425 0.39 0.274647887 0.28784944763097 0.288911625679419 0.3582 0.7274 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A15 compound treatment 0.598 0.723 0.55 0.8 0.85 0.79 0.549668874 0.56287043463097 0.564947453102629 1.0991 0.9858 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A16 compound treatment -2.3767 -2.25 -1.72 -0.5321 -0.482 -0.45 -0.677165354 -0.66396379336903 -0.666413851106109 -1.6345 -0.8619 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A17 compound treatment -0.3688 -0.244 -0.19 -0.1495 -0.0992 -0.09 -0.179856115 -0.16665455436903 -0.167269517540861 -0.2571 -0.9643 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A18 compound treatment 1.7398 1.86 1.05 0.9051 0.955 0.88 1.933701657 1.94690321763097 1.35542268126741 1.9014 0.9846 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A19 compound treatment -0.9289 -0.804 -0.61 -0.4643 -0.414 -0.38 -0.906779661 -0.89357810036903 -0.896875445736892 -1.0935 -0.9489 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A20 compound treatment -1.6634 -1.54 -1.17 -2.2193 -2.17 -2.01 -0.184495299 -0.17129373836903 -0.171925820348794 -1.9368 -0.8302 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A21 compound treatment 0.9174 1.04 0.8 0.9426 0.993 0.92 0.083870968 0.0970725286309696 0.0974307308435078 1.0461 0.8579 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A22 compound treatment 1.8351 1.96 1.07 2.1497 2.2 1.32 1.481927711 1.49512927163097 1.220636158072 2.086 0.9964 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A23 compound treatment -0.1235 0.00119 0.0 -0.5703 -0.52 -0.48 -0.302325581 -0.28912402036903 -0.290190901651044 -0.445 -0.7916 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 A24 compound treatment 1.1818 1.31 0.92 1.3276 1.38 1.1 0.785714286 0.79891584663097 0.801863883814414 1.6296 0.9914 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B01 compound treatment -0.8531 -0.728 -0.56 -0.3267 -0.276 -0.26 -0.253521127 -0.24031956636903 -0.241206356912181 -0.6079 -0.9242 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B02 compound treatment -0.6502 -0.526 -0.4 -3.9793 -3.93 -3.64 -2.743243243 -2.73004168236903 -2.74011566503681 -3.914 -0.856 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B03 compound treatment -0.745 -0.62 -0.47 0.0397 0.0901 0.08 -0.604477612 -0.591276051369031 -0.593457887907218 -0.5678 -0.7435 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B04 compound treatment -6.2681 -6.14 -4.69 -2.0326 -1.98 -1.84 -1.76109215 -1.74789058936903 -1.75434038814544 -4.7792 -0.8964 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B05 compound treatment -0.9364 -0.812 -0.62 -0.6688 -0.619 -0.57 -0.104 -0.0907984393690304 -0.0911334898960508 -0.7409 -0.8732 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B06 compound treatment -2.0404 -1.92 -1.46 -1.7773 -1.73 -1.6 -1.072368421 -1.05916686036903 -1.06307523607719 -2.381 -0.9866 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B07 compound treatment -1.5919 -1.47 -1.12 -1.799 -1.75 -1.62 -1.18 -1.16679843936903 -1.17110398068399 -2.2575 -0.9855 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B08 compound treatment 0.3686 0.493 0.38 0.6639 0.714 0.66 0.975490196 0.98869175663097 0.992340075879867 1.1721 0.9373 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B09 compound treatment 0.0442 0.169 0.13 -0.1255 -0.0751 -0.07 -0.333333333 -0.32013177236903 -0.321313073719511 -0.1513 -0.4285 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B10 compound treatment -1.5093 -1.38 -1.06 -0.658 -0.608 -0.56 -0.627027027 -0.61382546636903 -0.616090511312915 -1.2906 -0.9586 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B11 compound treatment 0.0 0.125 0.1 0.0368 0.0871 0.08 0.03649635 0.0496979106309696 0.0498812982669734 0.1303 0.97 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B12 compound treatment 0.2995 0.424 0.32 -0.0138 0.0365 0.03 0.404958678 0.41816023863097 0.419703269648968 0.4487 0.8449 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B13 mock treatment -0.5311 -0.406 -0.31 0.087 0.137 0.13 0.065359477 0.0785610376309696 0.0788509315679628 -0.0602 -0.1747 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B14 mock treatment -0.0038 0.121 0.09 -0.2533 -0.203 -0.19 -0.03649635 -0.0232947893690304 -0.0233807482413322 -0.0688 -0.3266 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B15 compound treatment 0.385 0.51 0.39 -0.3493 -0.299 -0.28 0.123188406 0.13638996663097 0.136893252045538 0.1437 0.2894 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B16 compound treatment -0.3656 -0.241 -0.18 -1.5296 -1.48 -1.37 -1.690288714 -1.67708715336903 -1.68327568412463 -1.8689 -0.8581 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B17 compound treatment -1.4973 -1.37 -1.05 -1.1744 -1.12 -1.04 -0.817518248 -0.80431668736903 -0.807284653909722 -1.6718 -0.9934 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B18 compound treatment -0.6537 -0.529 -0.4 -0.6766 -0.626 -0.58 0.04964539 0.0628469506309696 0.0630788588452171 -0.5315 -0.7492 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B19 compound treatment -0.1533 -0.0286 -0.02 0.0116 0.0619 0.06 0.395721925 0.40892348563097 0.410432432594417 0.2574 0.6203 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B20 compound treatment 0.7259 0.851 0.65 0.4348 0.485 0.45 0.202970297 0.21617185763097 0.216969541989088 0.7593 0.9276 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B21 compound treatment -0.131 -0.00636 0.0 0.3213 0.372 0.34 0.184971098 0.19817265863097 0.198903925095203 0.3107 0.7817 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B22 compound treatment -2.6161 -2.49 -1.9 -2.3825 -2.33 -2.16 -2.426395939 -2.41319437836903 -2.42209917952964 -3.7429 -0.9952 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B23 compound treatment -1.1184 -0.994 -0.76 -1.2363 -1.19 -1.1 -1.213740458 -1.20053889736903 -1.20496894256658 -1.7676 -0.983 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 B24 compound treatment 2.4249 2.55 1.16 2.7679 2.82 1.43 2.595505618 2.60870717863097 1.49689666805337 2.3606 0.9945 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C01 compound treatment -1.7792 -1.65 -1.26 -0.7821 -0.732 -0.68 -1.7625 -1.74929843936903 -1.75575343317839 -2.1339 -0.9416 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C02 compound treatment -1.2028 -1.08 -0.82 -1.1009 -1.05 -0.97 -0.836734694 -0.82353313336903 -0.826572009502491 -1.5139 -0.9968 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C03 compound treatment -1.1759 -1.05 -0.8 -2.5155 -2.47 -2.28 -1.404907975 -1.39170641436903 -1.39684187672755 -2.5875 -0.9262 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C04 compound treatment -0.5345 -0.41 -0.31 -0.9548 -0.905 -0.84 -0.805755396 -0.79255383536903 -0.795478396430627 -1.1234 -0.9388 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C05 compound treatment 0.2033 0.328 0.25 -0.1646 -0.114 -0.11 0.728506787 0.74170834763097 0.744445286442871 0.5132 0.6476 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C06 compound treatment -1.0904 -0.966 -0.74 -0.2994 -0.249 -0.23 -0.324137931 -0.31093637036903 -0.312083740252102 -0.7388 -0.8871 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C07 compound treatment -0.799 -0.674 -0.51 -0.6207 -0.57 -0.53 -0.428571429 -0.41536986836903 -0.416902602789055 -0.8427 -0.9949 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C08 compound treatment -2.4081 -2.28 -1.74 -1.1111 -1.06 -0.98 -1.696428571 -1.68322701036903 -1.68943819748676 -2.5485 -0.9734 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C09 compound treatment 1.2294 1.35 0.93 1.4422 1.49 1.14 1.066666667 1.07986822763097 1.05028759946679 1.8031 0.9966 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C10 compound treatment -1.2843 -1.16 -0.88 -0.7374 -0.687 -0.64 -0.348039216 -0.33483765536903 -0.336073222121909 -1.0722 -0.9401 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C11 mock treatment -1.6797 -1.56 -1.19 -0.7647 -0.714 -0.66 -0.557251908 -0.54405034736903 -0.546057918830372 -1.3823 -0.9441 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C12 mock treatment -0.5259 -0.401 -0.31 -0.3103 -0.26 -0.24 -0.217741935 -0.20454037436903 -0.205295138004898 -0.4343 -0.9864 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C13 compound treatment -3.0539 -2.93 -2.24 -1.9626 -1.91 -1.77 -1.808163265 -1.79496170436903 -1.80158519778158 -3.353 -0.9941 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C14 compound treatment -1.6764 -1.55 -1.18 -1.6986 -1.65 -1.53 -1.288321168 -1.27511960736903 -1.27982485890674 -2.3037 -0.9942 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C15 mock treatment -1.615 -1.49 -1.14 -1.0175 -0.967 -0.9 -0.612403101 -0.59920154036903 -0.601412622335716 -1.5209 -0.9702 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C16 mock treatment -0.3734 -0.249 -0.19 -0.3472 -0.297 -0.27 -0.248366013 -0.23516445236903 -0.236032220298196 -0.4045 -0.9891 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C17 compound treatment 1.4615 1.59 0.99 0.8383 0.889 0.82 0.993506494 1.00670805463097 1.01042285486987 1.6314 0.996 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C18 compound treatment 1.9648 2.09 1.09 1.5 1.55 1.16 1.838509317 1.85171087763097 1.33025470758652 2.0697 0.9966 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C19 compound treatment -0.1979 -0.0732 -0.06 0.3046 0.355 0.33 0.417266187 0.43046774763097 0.432056193938101 0.4069 0.7457 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C20 compound treatment -1.4218 -1.3 -0.99 -0.6142 -0.564 -0.52 -0.727891156 -0.71468959536903 -0.717326833709781 -1.2871 -0.9683 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C21 compound treatment -2.9325 -2.81 -2.14 -1.2193 -1.17 -1.08 -3.126903553 -3.11370199236903 -3.12519169968974 -3.6664 -0.9304 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C22 compound treatment 0.5389 0.664 0.51 0.3728 0.423 0.39 0.322981366 0.33618292663097 0.337423457498303 0.7133 0.9857 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C23 compound treatment -1.9524 -1.83 -1.39 -1.3216 -1.27 -1.18 -1.707142857 -1.69394129636903 -1.70019201970782 -2.4665 -0.9888 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 C24 compound treatment -1.3333 -1.21 -0.92 -0.7797 -0.729 -0.68 -0.705882353 -0.69268079236903 -0.695236817187881 -1.3238 -0.9894 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D01 compound treatment -0.8876 -0.763 -0.58 -0.3122 -0.262 -0.24 -0.3828125 -0.36961093936903 -0.370974821181192 -0.6903 -0.9434 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D02 compound treatment -4.9574 -4.83 -3.69 -3.3286 -3.28 -3.04 -2.379084967 -2.36588340636903 -2.37461362780985 -5.2528 -0.9847 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D03 compound treatment -0.0218 0.103 0.08 0.3 0.35 0.32 0.172413793 0.18561535363097 0.18630028304704 0.3401 0.8899 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D04 compound treatment -0.5385 -0.414 -0.32 -1.0044 -0.954 -0.88 -0.046296296 -0.0330947353690304 -0.0332168565046363 -0.7115 -0.758 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D05 compound treatment -1.9211 -1.8 -1.37 -1.9302 -1.88 -1.74 -1.568493151 -1.55529159036903 -1.56103068974832 -2.6977 -0.9953 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D06 compound treatment 1.2194 1.34 0.93 0.2381 0.288 0.27 1.360294118 1.37349567863097 1.17642266049019 1.3693 0.8996 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D07 compound treatment -1.199 -1.07 -0.82 -1.2614 -1.21 -1.12 -0.839160839 -0.82595927836903 -0.829007107092057 -1.5994 -0.9887 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D08 compound treatment -0.1453 -0.0207 -0.02 -1.7835 -1.73 -1.6 -1.905882353 -1.89268079236903 -1.8996648738287 -2.0325 -0.8173 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D09 compound treatment 1.4468 1.57 0.99 1.3081 1.36 1.1 1.206451613 1.21965317363097 1.11416946854339 1.8472 0.9987 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D10 compound treatment 0.1657 0.29 0.22 0.4803 0.531 0.49 0.456521739 0.46972329963097 0.47145660077787 0.6838 0.9549 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D11 mock treatment -2.6693 -2.54 -1.94 -0.1387 -0.0884 -0.08 -0.709459459 -0.69625789836903 -0.698827122877863 -1.5718 -0.761 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D12 mock treatment -1.4929 -1.37 -1.04 -1.1316 -1.08 -1.0 -0.726666667 -0.71346510636903 -0.716097826287575 -1.5943 -0.9877 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D13 compound treatment -0.4104 -0.286 -0.22 -1.2909 -1.24 -1.15 -0.899224806 -0.88602324536903 -0.889292712965347 -1.3026 -0.8867 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D14 compound treatment -4.3376 -4.21 -3.21 -2.4746 -2.42 -2.24 -2.76984127 -2.75663970936903 -2.76681184001189 -4.7496 -0.9897 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D15 mock treatment -0.8273 -0.703 -0.54 0.1737 0.224 0.21 -0.059701493 -0.0464999323690304 -0.0466715193143008 -0.2167 -0.3757 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D16 mock treatment -0.7047 -0.58 -0.44 0.1183 0.169 0.16 -0.365079365 -0.35187780436903 -0.353176250076026 -0.3693 -0.6288 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D17 compound treatment -1.7973 -1.67 -1.28 -1.3876 -1.34 -1.24 -0.785714286 -0.77251272536903 -0.775363333788773 -1.8995 -0.9791 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D18 compound treatment -3.1631 -3.04 -2.32 -2.2174 -2.17 -2.01 -1.819672131 -1.80647057036903 -1.81313653204034 -3.544 -0.9949 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D19 compound treatment -1.5082 -1.38 -1.06 -1.3388 -1.29 -1.19 -0.906832298 -0.89363073736903 -0.896928276969906 -1.8162 -0.9934 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D20 compound treatment -0.2834 -0.159 -0.12 -1.1377 -1.09 -1.01 -0.934673367 -0.92147180636903 -0.924872080828634 -1.1853 -0.8635 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D21 compound treatment -0.1575 -0.0328 -0.03 -0.882 -0.832 -0.77 -0.694656489 -0.68145492836903 -0.683969529219852 -0.854 -0.8289 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D22 compound treatment 0.0055 0.13 0.1 -0.6084 -0.558 -0.52 -0.195876289 -0.18267472836903 -0.183348806739085 -0.3469 -0.6224 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D23 compound treatment -0.6783 -0.554 -0.42 0.0109 0.0612 0.06 -0.212121212 -0.19891965136903 -0.199653674271726 -0.3265 -0.6935 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 D24 compound treatment 0.9034 1.03 0.78 0.6071 0.657 0.61 0.766917293 0.78011885363097 0.782997529023013 1.2565 0.9936 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E01 mock treatment -0.5118 -0.387 -0.3 -0.2177 -0.167 -0.15 0.102564103 0.11576566363097 0.116192844393987 -0.193 -0.5462 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E02 mock treatment -0.1199 0.00473 0.0 -0.0733 -0.023 -0.02 -0.510067114 -0.49686555336903 -0.498699010713357 -0.2981 -0.5972 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E03 compound treatment 0.5 0.625 0.48 0.2349 0.285 0.26 -0.173076923 -0.15987536236903 -0.160465310002399 0.335 0.5898 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E04 compound treatment 0.217 0.342 0.26 0.3292 0.38 0.35 0.2 0.21320156063097 0.213988284452958 0.4769 0.9792 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E05 compound treatment -0.0063 0.118 0.09 0.3975 0.448 0.41 0.971428571 0.98463013163097 0.988263463291906 0.8621 0.8016 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E06 compound treatment -0.1802 -0.0556 -0.04 0.4618 0.512 0.47 -0.090163934 -0.0769623733690304 -0.077246368159439 0.2047 0.4244 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E07 compound treatment -0.9667 -0.842 -0.64 -0.0639 -0.0136 -0.01 -0.444444444 -0.43124288336903 -0.432834189963622 -0.6281 -0.8107 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E08 compound treatment -1.9027 -1.78 -1.36 -1.5604 -1.51 -1.4 -1.996621622 -1.98342006136903 -1.99073897501427 -2.74 -0.9837 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E09 mock treatment 0.2324 0.357 0.27 0.418 0.468 0.43 0.527472527 0.54067408763097 0.542669200534516 0.721 0.9662 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E10 mock treatment -0.4036 -0.279 -0.21 -0.2 -0.15 -0.14 0.24025974 0.25346130063097 0.254396584793845 -0.0561 -0.1559 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E11 compound treatment -0.0576 0.0671 0.05 0.1553 0.206 0.19 -0.05 -0.0367984393690304 -0.0369342273472137 0.1181 0.5891 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E12 compound treatment -1.3492 -1.22 -0.93 -0.2161 -0.166 -0.15 -1.091503268 -1.07830170736903 -1.0822806915658 -1.253 -0.8713 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E13 compound treatment -0.339 -0.214 -0.16 -0.1677 -0.117 -0.11 0.192307692 0.20550925263097 0.206267591473356 -0.0381 -0.1337 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E14 compound treatment -0.2371 -0.112 -0.09 -0.6796 -0.629 -0.58 -0.478527607 -0.46532604636903 -0.467043121443841 -0.6556 -0.8722 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E15 compound treatment -0.6652 -0.541 -0.41 -0.2253 -0.175 -0.16 0.09039548 0.10359704063097 0.103979318600749 -0.2717 -0.5968 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E16 compound treatment -1.066 -0.941 -0.72 -0.3517 -0.301 -0.28 -1.177419355 -1.16421779436903 -1.16851381298213 -1.2505 -0.8934 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E17 mock treatment -0.2948 -0.17 -0.13 -0.0976 -0.0472 -0.04 0.45 0.46320156063097 0.464910796253129 0.1682 0.347 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E18 mock treatment -0.2437 -0.119 -0.09 0.3462 0.396 0.37 0.008130081 0.0213316416309696 0.021410356395456 0.1719 0.4538 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E19 compound treatment -2.3242 -2.2 -1.68 -1.147 -1.1 -1.02 -2.147239264 -2.13403770336903 -2.14191240322251 -2.792 -0.9613 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E20 compound treatment -0.7402 -0.616 -0.47 -0.5419 -0.492 -0.46 -0.340206186 -0.32700462536903 -0.328211287871485 -0.7235 -0.9886 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E21 compound treatment -1.3136 -1.19 -0.91 -1.272 -1.22 -1.13 -1.204819277 -1.19161771636903 -1.19601484198761 -1.8675 -0.9935 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E22 compound treatment 0.3944 0.519 0.4 0.0159 0.0662 0.06 -0.174603175 -0.16140161436903 -0.161997193944319 0.1705 0.3945 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E23 compound treatment -2.6329 -2.51 -1.91 -2.4118 -2.36 -2.19 -2.453947368 -2.44074580736903 -2.4497522746031 -3.7819 -0.995 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 E24 compound treatment -2.247 -2.12 -1.62 -0.8957 -0.845 -0.78 -2.458762887 -2.44556132636903 -2.4545855630955 -2.8042 -0.9215 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F01 mock treatment -0.625 -0.5 -0.38 -0.7386 -0.688 -0.64 0.157894737 0.17109629763097 0.171727651045091 -0.4892 -0.6416 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F02 mock treatment -0.0101 0.115 0.09 -0.672 -0.622 -0.58 -0.37414966 -0.36094809936903 -0.3622800148927 -0.4911 -0.7161 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F03 compound treatment -1.4565 -1.33 -1.02 -1.0964 -1.05 -0.97 -1.795774648 -1.78257308736903 -1.7891508662001 -2.179 -0.9581 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F04 compound treatment -0.2 -0.0754 -0.06 -0.0124 0.0379 0.04 -0.084375 -0.0711734393690304 -0.0714360727197373 -0.0542 -0.5515 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F05 compound treatment -0.4675 -0.343 -0.26 -0.1222 -0.0719 -0.07 -0.243902439 -0.23070087836903 -0.231552175499452 -0.3232 -0.9087 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F06 compound treatment -1.262 -1.14 -0.87 -1.3681 -1.32 -1.22 -0.832258065 -0.81905650436903 -0.822078861530181 -1.6802 -0.9836 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F07 compound treatment -3.0474 -2.92 -2.23 -4.4049 -4.35 -4.03 -3.604938272 -3.59173671136903 -3.60499038936642 -5.697 -0.9738 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F08 compound treatment -0.4146 -0.29 -0.22 -0.298 -0.248 -0.23 -0.331521739 -0.31832017836903 -0.319494794852143 -0.4446 -0.9853 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F09 mock treatment -0.1635 -0.0389 -0.03 -0.5973 -0.547 -0.51 -0.936170213 -0.92296865236903 -0.926374450261026 -0.8444 -0.7995 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F10 mock treatment -0.726 -0.601 -0.46 -0.1855 -0.135 -0.13 -0.181395349 -0.16819378836903 -0.168814431386974 -0.4347 -0.8612 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F11 compound treatment -0.2149 -0.0902 -0.07 -0.0505 -1.43E-4 0.0 -0.09947644 -0.0862748793690304 -0.0865932377461356 -0.0898 -0.8119 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F12 compound treatment 1.176 1.3 0.92 1.7571 1.81 1.23 1.090909091 1.10411065163097 1.0619279130405 1.8527 0.9928 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F13 compound treatment -1.1274 -1.0 -0.77 -0.432 -0.382 -0.35 -0.083916084 -0.0707145233690304 -0.0709754632980362 -0.6868 -0.812 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F14 compound treatment -0.202 -0.0774 -0.06 -1.6772 -1.63 -1.51 -1.173913043 -1.16071148236903 -1.16499456252535 -1.5765 -0.8274 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F15 compound treatment -0.712 -0.587 -0.45 0.325 0.375 0.35 0.475308642 0.48851020263097 0.490312828336695 0.225 0.3001 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F16 compound treatment -1.7882 -1.66 -1.27 -0.2316 -0.181 -0.17 -0.926666667 -0.91346510636903 -0.916835835727712 -1.3592 -0.863 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F17 mock treatment -0.8098 -0.685 -0.52 0.2133 0.264 0.24 0.14516129 0.15836285063097 0.158947217024633 -0.0692 -0.1156 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F18 mock treatment -0.7045 -0.58 -0.44 -0.5064 -0.456 -0.42 0.201492537 0.21469409763097 0.215486328984937 -0.3749 -0.5781 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F19 compound treatment -1.3384 -1.21 -0.93 -0.9708 -0.921 -0.85 -0.975 -0.96179843936903 -0.965347521007848 -1.5842 -0.9987 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F20 compound treatment 1.1667 1.29 0.91 0.4873 0.538 0.5 0.632034632 0.64523619263097 0.647617144637369 1.1882 0.9701 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F21 compound treatment -0.4875 -0.363 -0.28 -0.5872 -0.537 -0.5 -0.198924731 -0.18572317036903 -0.186408497633953 -0.5545 -0.926 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F22 compound treatment -1.7169 -1.59 -1.22 -0.4326 -0.382 -0.35 -0.453900709 -0.44069914836903 -0.442325349027814 -1.1613 -0.8662 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F23 compound treatment -2.3019 -2.18 -1.66 -0.9799 -0.93 -0.86 -1.777251185 -1.76404962436903 -1.7705590507473 -2.4784 -0.9621 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 F24 compound treatment 1.1022 1.23 0.89 0.7821 0.832 0.77 0.956349206 0.96955076663097 0.973128454723299 1.5221 0.9955 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G01 compound treatment -3.6009 -3.48 -2.65 -1.7025 -1.65 -1.53 -2.036649215 -2.02344765436903 -2.03091427172177 -3.5874 -0.9763 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G02 compound treatment -0.7797 -0.655 -0.5 -1.0164 -0.966 -0.89 -1.510344828 -1.49714326736903 -1.50266779669181 -1.6726 -0.9196 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G03 mock treatment -0.9943 -0.87 -0.66 -0.8531 -0.803 -0.74 -0.56097561 -0.54777404936903 -0.549795361466513 -1.1298 -0.9927 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G04 mock treatment -0.5189 -0.394 -0.3 -0.4076 -0.357 -0.33 -0.337962963 -0.32476140236903 -0.325959787272733 -0.5529 -0.9992 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G05 compound treatment -1.0789 -0.954 -0.73 -0.4303 -0.38 -0.35 -0.255033557 -0.24183199636903 -0.242724367850268 -0.7637 -0.9044 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G06 compound treatment -1.5297 -1.41 -1.07 -0.6821 -0.632 -0.58 -0.377622378 -0.36442081736903 -0.365765547386035 -1.168 -0.916 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G07 compound treatment -1.5227 -1.4 -1.07 -1.2317 -1.18 -1.09 -1.104477612 -1.09127605136903 -1.09530291150756 -1.8799 -0.9999 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G08 compound treatment -0.736 -0.611 -0.47 -0.5093 -0.459 -0.43 -0.013071895 1.29665630969601E-4 1.30144103268185E-4 -0.5147 -0.8155 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G09 compound treatment -0.669 -0.544 -0.42 -0.213 -0.163 -0.15 -1.076923077 -1.06372151636903 -1.06764669897282 -0.9432 -0.8163 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G10 compound treatment -1.7879 -1.66 -1.27 -0.7576 -0.707 -0.65 -0.287581699 -0.27438013836903 -0.275392614030543 -1.2699 -0.8731 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G11 compound treatment -4.5988 -4.47 -3.41 -3.4475 -3.4 -3.15 -4.430167598 -4.41696603736903 -4.43326485053075 -6.3469 -0.9887 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G12 compound treatment 0.1477 0.272 0.21 0.2966 0.347 0.32 0.204724409 0.21792596963097 0.218730126745163 0.4317 0.9796 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G13 compound treatment -1.2514 -1.13 -0.86 -0.5085 -0.458 -0.42 0.194581281 0.20778284163097 0.208549570124081 -0.621 -0.6328 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G14 compound treatment -0.5769 -0.452 -0.35 -0.2492 -0.199 -0.18 0.284615385 0.29781694563097 0.298915904217512 -0.133 -0.2702 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G15 compound treatment -0.414 -0.289 -0.22 -0.1164 -0.0661 -0.06 0.057377049 0.0705786096309696 0.0708390480318667 -0.1219 -0.5084 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G16 compound treatment 1.571 1.7 1.02 2.0993 2.15 1.31 2.159235669 2.17243722963097 1.40957911002703 2.158 0.9912 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G17 compound treatment -0.258 -0.133 -0.1 -0.3542 -0.304 -0.28 -0.510948905 -0.49774734436903 -0.499584055563768 -0.5096 -0.8751 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G18 compound treatment -0.9344 -0.81 -0.62 0.0655 0.116 0.11 0.221374046 0.23457560663097 0.235441201691567 -0.1589 -0.2372 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G19 mock treatment -0.4202 -0.296 -0.23 0.0899 0.14 0.13 0.164383562 0.17758512263097 0.178240420115618 0.0476 0.151 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G20 mock treatment -0.3545 -0.23 -0.18 -0.9286 -0.878 -0.81 -0.825757576 -0.81255601536903 -0.815554385418944 -1.0417 -0.8941 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G21 compound treatment -0.7792 -0.655 -0.5 -0.3873 -0.337 -0.31 -0.184713376 -0.17151181536903 -0.172144702063218 -0.5679 -0.9256 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G22 compound treatment -2.0492 -1.92 -1.47 -0.578 -0.528 -0.49 -0.72392638 -0.71072481936903 -0.713347427499201 -1.5419 -0.9047 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G23 compound treatment -3.9034 -3.78 -2.88 -2.1037 -2.05 -1.9 -3.210191083 -3.19698952236903 -3.20878656460667 -4.6152 -0.9789 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 G24 compound treatment -4.4938 -4.37 -3.33 -3.8218 -3.77 -3.49 -4.48502994 -4.47182837936903 -4.48832963716227 -6.5325 -0.9909 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H01 compound treatment -2.5944 -2.47 -1.88 -1.6989 -1.65 -1.53 -1.375 -1.36179843936903 -1.36682353988812 -2.7586 -0.9909 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H02 compound treatment -0.7728 -0.648 -0.49 -0.4886 -0.438 -0.41 -0.037267081 -0.0240655203690304 -0.0241543232751012 -0.5338 -0.8338 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H03 mock treatment -0.9184 -0.794 -0.61 -0.1124 -0.062 -0.06 0.072 0.0852015606309696 0.08551595841127 -0.3335 -0.5428 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H04 mock treatment -1.0 -0.875 -0.67 -0.2925 -0.242 -0.22 -0.436090226 -0.42288866536903 -0.424449144504877 -0.7602 -0.9242 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H05 compound treatment -1.8901 -1.77 -1.35 -2.1361 -2.09 -1.93 -1.169230769 -1.15602920836903 -1.16029501071328 -2.5628 -0.9762 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H06 compound treatment -0.9636 -0.839 -0.64 -0.402 -0.352 -0.33 -0.090909091 -0.0777075303690304 -0.0779942748239409 -0.6027 -0.8342 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H07 compound treatment 0.5068 0.631 0.48 -0.5817 -0.531 -0.49 -0.483870968 -0.47066940736903 -0.472406199698141 -0.2786 -0.3336 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H08 compound treatment -0.9254 -0.801 -0.61 -0.4318 -0.382 -0.35 -0.602409639 -0.58920807836903 -0.591382283989238 -0.8982 -0.9754 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H09 compound treatment -0.5285 -0.404 -0.31 -0.3224 -0.272 -0.25 -0.28358209 -0.27038052936903 -0.271378246284549 -0.4801 -0.9965 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H10 compound treatment -1.2727 -1.15 -0.88 -1.0888 -1.04 -0.96 -0.542553191 -0.52935163036903 -0.531304962870852 -1.3677 -0.9734 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H11 compound treatment -5.5169 -5.39 -4.11 -3.3554 -3.31 -3.06 -2.993243243 -2.98004168236903 -2.99103817683698 -5.8695 -0.9887 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H12 compound treatment -1.0355 -0.911 -0.7 -0.1927 -0.142 -0.13 -0.983957219 -0.97075565836903 -0.974337792568745 -1.04 -0.8637 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H13 compound treatment -0.7958 -0.671 -0.51 -0.4444 -0.394 -0.36 -0.165354331 -0.15215277036903 -0.152714221273407 -0.5946 -0.9187 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H14 compound treatment -0.4413 -0.317 -0.24 -0.2138 -0.163 -0.15 -0.325396825 -0.31219526436903 -0.313347279630383 -0.4078 -0.9626 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H15 compound treatment -0.9756 -0.851 -0.65 -0.793 -0.743 -0.69 -0.794326241 -0.78112468036903 -0.784007067309213 -1.2246 -0.9968 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H16 compound treatment -2.8098 -2.69 -2.05 -0.4467 -0.396 -0.37 -0.612403101 -0.59920154036903 -0.601412622335716 -1.7421 -0.804 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H17 compound treatment -1.1655 -1.04 -0.79 -1.3931 -1.34 -1.24 -0.803149606 -0.78994804536903 -0.792862990942532 -1.6342 -0.9757 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H18 compound treatment -1.507 -1.38 -1.05 -1.6332 -1.58 -1.47 -1.547325103 -1.53412354236903 -1.53978453065206 -2.3443 -0.9878 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H19 mock treatment -0.9855 -0.861 -0.66 -0.4786 -0.428 -0.4 -0.377952756 -0.36475119536903 -0.366097144496449 -0.8196 -0.964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H20 mock treatment -0.903 -0.778 -0.59 -0.4897 -0.439 -0.41 -0.481012658 -0.46781109736903 -0.469537342399327 -0.8489 -0.9876 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H21 compound treatment 0.3136 0.438 0.33 -2.8357 -2.79 -2.58 -1.717741935 -1.70454037436903 -1.71083020880593 -2.2838 -0.7336 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H22 compound treatment -1.7074 -1.58 -1.21 -6.0218 -5.97 -5.53 -1.633956386 -1.62075482536903 -1.62673548717538 -4.8289 -0.82 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H23 compound treatment -0.475 -0.35 -0.27 -0.2467 -0.196 -0.18 -0.755395683 -0.74219412236903 -0.744932853712644 -0.6894 -0.849 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 H24 compound treatment -0.7863 -0.662 -0.5 -0.0719 -0.0216 -0.02 0.01875 0.0319515606309696 0.0320694633978335 -0.2845 -0.5619 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I01 compound treatment -3.6709 -3.55 -2.71 -3.2948 -3.24 -3.0 -3.704 -3.69079843936903 -3.70441765981852 -5.4357 -0.9912 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I02 compound treatment -3.7948 -3.67 -2.8 -4.297 -4.25 -3.93 -0.56547619 -0.55227462936903 -0.554312548819144 -4.2073 -0.8658 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I03 compound treatment -0.1484 -0.0237 -0.02 -0.0804 -0.0301 -0.03 -0.19047619 -0.17727462936903 -0.177928781118886 -0.1293 -0.7141 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I04 compound treatment 0.2546 0.379 0.29 0.2889 0.339 0.31 0.109489051 0.12269061163097 0.123143345778969 0.4195 0.9438 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I05 mock treatment -0.4627 -0.338 -0.26 -0.1069 -0.0566 -0.05 -0.495867769 -0.48266620836903 -0.484447269460088 -0.4589 -0.8323 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I06 mock treatment 0.1795 0.304 0.23 0.4488 0.499 0.46 0.047945205 0.0611467656309696 0.0613724000823172 0.4363 0.8377 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I07 compound treatment -1.6884 -1.56 -1.19 -1.4329 -1.38 -1.28 -1.066666667 -1.05346510636903 -1.05735244233581 -2.0386 -0.997 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I08 compound treatment -1.3113 -1.19 -0.91 -0.6235 -0.573 -0.53 -0.546099291 -0.53289773036903 -0.534864148147231 -1.138 -0.9661 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I09 compound treatment -1.9962 -1.87 -1.43 -1.5485 -1.5 -1.39 -1.671428571 -1.65822701036903 -1.66434594630674 -2.5864 -0.9967 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I10 compound treatment -1.5578 -1.43 -1.09 -1.5324 -1.48 -1.37 -1.053030303 -1.03982874236903 -1.043665759509 -2.0263 -0.9924 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I11 compound treatment -1.6271 -1.5 -1.15 -1.4068 -1.36 -1.26 -1.335820896 -1.32261933536903 -1.32749986314508 -2.1536 -0.9982 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I12 compound treatment -1.9735 -1.85 -1.41 -0.7899 -0.74 -0.68 -0.9 -0.88679843936903 -0.890070767467797 -1.7238 -0.956 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I13 compound treatment -0.2164 -0.0918 -0.07 0.2534 0.304 0.28 -0.13740458 -0.12420301936903 -0.12466133437297 0.05 0.1584 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I14 compound treatment -0.8396 -0.715 -0.55 -0.0723 -0.022 -0.02 -0.019855596 -0.0066540353690304 -0.00667858907361716 -0.3306 -0.6055 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I15 compound treatment 0.7877 0.912 0.7 0.6291 0.679 0.63 0.842105263 0.85530682363097 0.858462946181237 1.2608 0.9914 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I16 compound treatment 0.5032 0.628 0.48 0.4898 0.54 0.5 0.317460317 0.33066187763097 0.331882035566895 0.757 0.9856 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I17 compound treatment 0.393 0.518 0.4 -0.2313 -0.181 -0.17 0.084615385 0.0978169456309696 0.0981778947773748 0.188 0.427 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I18 compound treatment -1.504 -1.38 -1.05 -1.1155 -1.07 -0.99 -1.542857143 -1.52965558236903 -1.53530008366877 -2.0636 -0.9796 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I19 compound treatment 1.2727 1.4 0.94 0.9869 1.04 0.96 0.492753623 0.50595518363097 0.50782218214 1.3924 0.9677 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I20 compound treatment -2.242 -2.12 -1.62 -1.5342 -1.48 -1.37 -1.296296296 -1.28309473536903 -1.28782941550549 -2.4697 -0.9953 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I21 mock treatment 0.0788 0.203 0.16 0.1786 0.229 0.21 0.23465704 0.24785860063097 0.248773210566394 0.3556 0.9829 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I22 mock treatment -1.1429 -1.02 -0.78 -0.6838 -0.634 -0.59 -0.451388889 -0.43818732836903 -0.439804260293455 -1.0412 -0.9746 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I23 compound treatment -4.6025 -4.48 -3.42 -3.9399 -3.89 -3.6 -3.757575758 -3.74437419736903 -3.75819111489435 -6.222 -0.9992 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 I24 compound treatment -0.8658 -0.741 -0.57 -0.5234 -0.473 -0.44 -0.582608696 -0.56940713536903 -0.57150827457495 -0.9094 -0.9932 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J01 compound treatment -1.3933 -1.27 -0.97 -0.0511 -8.21E-4 0.0 0.166666667 0.17986822763097 0.180531949880832 -0.4551 -0.4622 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J02 compound treatment -0.9087 -0.784 -0.6 -0.4564 -0.406 -0.38 0.026143791 0.0393453516309696 0.0394905378356155 -0.5397 -0.7626 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J03 compound treatment -0.7583 -0.634 -0.48 -0.7282 -0.678 -0.63 -0.035971223 -0.0227696623690304 -0.0228536834979158 -0.6547 -0.826 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J04 compound treatment -0.2151 -0.0905 -0.07 0.0993 0.15 0.14 0.308943089 0.32214464963097 0.323333378593556 0.2268 0.6327 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J05 mock treatment -0.7525 -0.628 -0.48 -0.2091 -0.159 -0.15 0.071895425 0.0850969856309696 0.085410997524584 -0.3122 -0.6141 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J06 mock treatment -0.3128 -0.188 -0.14 0.161 0.211 0.2 -0.25203252 -0.23883095936903 -0.239712256882087 -0.1084 -0.3177 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J07 compound treatment -7.8502 -7.73 -5.9 -5.3505 -5.3 -4.91 -4.338709677 -4.32550811636903 -4.34146944548538 -8.7438 -0.992 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J08 compound treatment 0.6579 0.783 0.6 0.7351 0.785 0.73 0.924242424 0.93744398463097 0.940903197182257 1.3079 0.9828 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J09 compound treatment -1.7246 -1.6 -1.22 -1.4241 -1.37 -1.27 -1.590909091 -1.57770753036903 -1.58352934562497 -2.3536 -0.9931 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J10 compound treatment -1.2603 -1.14 -0.87 -0.2955 -0.245 -0.23 -0.303030303 -0.28982874236903 -0.290898224108488 -0.7993 -0.8487 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J11 compound treatment 0.1984 0.323 0.25 0.4032 0.453 0.42 0.45045045 0.46365201063097 0.465362908434891 0.6534 0.9702 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J12 compound treatment 2.0476 2.17 1.11 2.1304 2.18 1.32 1.854014599 1.86721615963097 1.33445715390467 2.1709 0.9967 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J13 compound treatment 0.0473 0.172 0.13 0.4917 0.542 0.5 0.332155477 0.34535703763097 0.346631421400917 0.5657 0.9066 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J14 compound treatment -2.7602 -2.64 -2.01 -1.363 -1.31 -1.22 -0.624242424 -0.61104086336903 -0.61329563299641 -2.217 -0.9128 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J15 compound treatment -0.6368 -0.512 -0.39 -0.6273 -0.577 -0.53 -0.043103448 -0.0299018873690304 -0.0300122267448117 -0.5515 -0.8322 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J16 compound treatment -8.9371 -8.81 -6.72 -2.8462 -2.8 -2.59 -4.288235294 -4.27503373336903 -4.29080880962969 -7.8546 -0.9366 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J17 compound treatment -1.7796 -1.65 -1.26 -1.5098 -1.46 -1.35 -0.303867403 -0.29066584236903 -0.291738413046999 -1.6778 -0.896 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J18 compound treatment -0.4195 -0.295 -0.23 0.3097 0.36 0.33 0.36440678 0.37760834063097 0.379001733231271 0.2814 0.5091 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J19 compound treatment -1.6833 -1.56 -1.19 -0.5433 -0.493 -0.46 -0.561946903 -0.548745342369031 -0.550770238583529 -1.2682 -0.9137 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J20 compound treatment -1.5385 -1.41 -1.08 -0.9081 -0.858 -0.79 -1.087962963 -1.07476140236903 -1.07872732267325 -1.7043 -0.9908 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J21 mock treatment -0.8008 -0.676 -0.52 -1.1181 -1.07 -0.99 -0.393548387 -0.38034682636903 -0.381750324110963 -1.0891 -0.924 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J22 mock treatment -0.9412 -0.817 -0.62 -0.4252 -0.375 -0.35 -0.255474453 -0.24227289236903 -0.243166890777319 -0.7006 -0.9296 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J23 compound treatment -0.1737 -0.0491 -0.04 0.0577 0.108 0.1 -0.009950249 0.0032513116309696 0.00326330912435202 0.038 0.3558 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 J24 compound treatment 0.7859 0.911 0.69 0.8245 0.875 0.81 0.671009772 0.68421133263097 0.686736104743622 1.2653 0.997 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K01 compound treatment -0.4154 -0.291 -0.22 -1.6262 -1.58 -1.46 0.193717277 0.20691883763097 0.207682377908539 -0.8507 -0.5707 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K02 compound treatment -0.2917 -0.167 -0.13 -1.7701 -1.72 -1.59 -2.108108108 -2.09490654736903 -2.10263685140985 -2.207 -0.8358 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K03 compound treatment 0.1765 0.301 0.23 0.5032 0.553 0.51 0.056818182 0.0700197426309696 0.0702781187862578 0.4691 0.8288 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K04 compound treatment 0.4526 0.577 0.44 1.326 1.38 1.1 1.26119403 1.27439559063097 1.13720796856427 1.5476 0.9412 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K05 compound treatment 0.7216 0.846 0.65 1.7161 1.77 1.22 1.944444444 1.95764600463097 1.35817089192144 1.8619 0.9612 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K06 compound treatment -1.4541 -1.33 -1.01 -0.445 -0.395 -0.37 -0.561151079 -0.547949518369031 -0.549971477955405 -1.1142 -0.9205 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K07 mock treatment -0.4332 -0.309 -0.24 -0.0366 0.0137 0.01 -0.649253731 -0.63605217036903 -0.638399232899791 -0.4972 -0.7305 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K08 mock treatment -0.1991 -0.0745 -0.06 -0.1777 -0.127 -0.12 -1.056603774 -1.04340221336903 -1.04725241678566 -0.7055 -0.6685 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K09 compound treatment -1.0629 -0.938 -0.72 -0.6864 -0.636 -0.59 -0.1875 -0.17429843936903 -0.174941608837308 -0.8544 -0.9056 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K10 compound treatment -1.4295 -1.3 -1.0 -1.3444 -1.29 -1.2 -0.414473684 -0.40127212336903 -0.402752836444582 -1.4992 -0.9317 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K11 compound treatment -0.6201 -0.495 -0.38 -0.1748 -0.125 -0.12 -0.158469945 -0.14526838436903 -0.14580443156412 -0.369 -0.8759 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K12 compound treatment -0.1921 -0.0674 -0.05 -0.626 -0.576 -0.53 -0.658730159 -0.64552859836903 -0.647910629366405 -0.7116 -0.8465 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K13 compound treatment -0.7684 -0.644 -0.49 0.2526 0.303 0.28 0.338888889 0.35209044963097 0.353389680009019 0.0823 0.1234 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K14 compound treatment 0.0211 0.146 0.11 0.0209 0.0712 0.07 -0.372093023 -0.35889146236903 -0.360215788805095 -0.1057 -0.2761 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K15 mock treatment -0.7175 -0.593 -0.45 -0.1394 -0.0891 -0.08 0.246575342 0.25977690263097 0.260735491663326 -0.1583 -0.2994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K16 mock treatment -0.1791 -0.0545 -0.04 0.0538 0.104 0.1 0.030075188 0.0432767486309696 0.0434364418761101 0.0567 0.4994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K17 compound treatment -0.4098 -0.285 -0.22 -0.9721 -0.922 -0.85 0.03030303 0.0435045906309696 0.0436651246238444 -0.5932 -0.6727 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K18 compound treatment -2.0 -1.88 -1.43 -1.2465 -1.2 -1.11 -1.356060606 -1.34285904536903 -1.34781425863031 -2.2439 -0.9944 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K19 compound treatment -0.9253 -0.801 -0.61 -0.7989 -0.749 -0.69 -0.534883721 -0.52168216036903 -0.523607192164548 -1.0553 -0.9936 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K20 compound treatment -2.6793 -2.55 -1.95 -2.8333 -2.78 -2.58 -1.75147929 -1.73827772936903 -1.7446920562383 -3.6207 -0.986 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K21 compound treatment 1.2367 1.36 0.93 0.5324 0.583 0.54 1.26035503 1.27355659063097 1.13686258014829 1.5067 0.9617 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K22 compound treatment -1.6453 -1.52 -1.16 -1.8896 -1.84 -1.7 -0.907407407 -0.89420584636903 -0.897505508149262 -2.1715 -0.966 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K23 mock treatment -0.7 -0.575 -0.44 -0.776 -0.726 -0.67 -0.184397163 -0.17119560236903 -0.171827322222322 -0.7406 -0.9023 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 K24 mock treatment -0.8595 -0.735 -0.56 -0.6055 -0.555 -0.51 -0.022727273 -0.0095257123690304 -0.00956086269729228 -0.6261 -0.8229 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L01 compound treatment -1.1561 -1.03 -0.79 -0.2577 -0.207 -0.19 -0.880239521 -0.86703796036903 -0.870237371367579 -1.0678 -0.898 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L02 compound treatment -1.6625 -1.54 -1.17 -1.405 -1.35 -1.25 -0.702857143 -0.68965558236903 -0.692200444020189 -1.8014 -0.9727 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L03 compound treatment -0.3319 -0.207 -0.16 -0.5461 -0.496 -0.46 -0.347826087 -0.33462452636903 -0.335859306665839 -0.5502 -0.932 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L04 compound treatment -0.7114 -0.587 -0.45 -0.1151 -0.0648 -0.06 -0.156069364 -0.14286780336903 -0.14339499230692 -0.3759 -0.7932 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L05 compound treatment -1.5399 -1.42 -1.08 -1.2988 -1.25 -1.16 -1.631284916 -1.61808335536903 -1.62405415932499 -2.2286 -0.983 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L06 compound treatment -5.0033 -4.88 -3.72 -9.4203 -9.37 -8.68 -3.543283582 -3.53008202136903 -3.54310819065018 -9.2043 -0.9127 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L07 mock treatment -0.1729 -0.0483 -0.04 0.3091 0.359 0.33 0.322404372 0.33560593263097 0.336844334363208 0.3653 0.7692 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L08 mock treatment -0.4821 -0.357 -0.27 -0.2649 -0.215 -0.2 0.037878788 0.0510803486309696 0.0512688375284454 -0.2426 -0.7107 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L09 compound treatment -0.6058 -0.481 -0.37 -0.325 -0.275 -0.25 0.204819277 0.21802083763097 0.218825344812561 -0.2325 -0.4674 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L10 compound treatment -1.3707 -1.25 -0.95 -1.3354 -1.29 -1.19 -0.97 -0.95679843936903 -0.960329070771845 -1.7905 -0.9943 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L11 compound treatment -1.2577 -1.13 -0.86 -0.2603 -0.21 -0.19 -0.157303371 -0.14410181036903 -0.144633552850996 -0.6949 -0.7739 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L12 compound treatment -0.7923 -0.668 -0.51 -0.3617 -0.311 -0.29 -0.194915254 -0.18171369336903 -0.182384225474573 -0.5659 -0.9229 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L13 compound treatment -3.6678 -3.54 -2.7 -2.524 -2.47 -2.29 -2.256097561 -2.24289600036903 -2.25117239247662 -4.1832 -0.9964 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L14 compound treatment -5.0548 -4.93 -3.76 -3.3 -3.25 -3.01 -2.708609272 -2.69540771136903 -2.70535389304908 -5.4714 -0.9903 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L15 mock treatment -3.1661 -3.04 -2.32 0.1563 0.207 0.19 0.146067416 0.15926897663097 0.159856686672343 -1.1373 -0.4872 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L16 mock treatment -0.4194 -0.295 -0.22 -0.1104 -0.0601 -0.06 -0.325443787 -0.31224222636903 -0.313394414922379 -0.3429 -0.8798 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L17 compound treatment -3.5113 -3.39 -2.58 -2.2448 -2.19 -2.03 -1.919753086 -1.90655152536903 -1.91358679048818 -3.7701 -0.9911 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L18 compound treatment -1.8991 -1.77 -1.35 -1.4061 -1.36 -1.26 -0.742690058 -0.72948849736903 -0.73218034435668 -1.9293 -0.9713 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L19 compound treatment -1.5777 -1.45 -1.11 -1.75 -1.7 -1.57 -0.310541311 -0.29733975036903 -0.298436948082532 -1.7211 -0.8834 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L20 compound treatment -3.8304 -3.71 -2.83 -4.7842 -4.73 -4.38 -4.16969697 -4.15649540936903 -4.17183307361904 -6.572 -0.9839 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L21 compound treatment -0.8537 -0.729 -0.56 -0.2295 -0.179 -0.17 -0.448275862 -0.43507430136903 -0.436679746076888 -0.6691 -0.9211 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L22 compound treatment 0.2656 0.39 0.3 -0.3691 -0.319 -0.3 -0.056179775 -0.0429782143690304 -0.0431368060086533 -0.0234 -0.0556 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L23 mock treatment -0.5949 -0.47 -0.36 -0.088 -0.0377 -0.03 -0.337837838 -0.32463627736903 -0.325834200555577 -0.4155 -0.8549 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 L24 mock treatment -0.4409 -0.316 -0.24 0.0738 0.124 0.11 0.017857143 0.0310587036309696 0.03117331171336 -0.055 -0.2044 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M01 compound treatment -0.8054 -0.681 -0.52 -0.2162 -0.166 -0.15 -0.104575163 -0.0913736023690304 -0.0917107752746689 -0.4416 -0.8037 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M02 compound treatment 1.1357 1.26 0.9 1.0694 1.12 1.0 1.556 1.56920156063097 1.24568099487115 1.82 0.9908 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M03 compound treatment -0.5287 -0.404 -0.31 -0.121 -0.0707 -0.07 -0.138157895 -0.12495633436903 -0.125417429140877 -0.2882 -0.8496 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M04 compound treatment 0.4813 0.606 0.46 -0.0532 -0.00288 0.0 0.354330709 0.36753226963097 0.368888481053683 0.4784 0.8088 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M05 compound treatment 0.3077 0.432 0.33 0.2199 0.27 0.25 0.208 0.22120156063097 0.222017804830563 0.4631 0.9857 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M06 compound treatment 0.122 0.247 0.19 0.4515 0.502 0.46 0.190283401 0.20348496163097 0.204235830744018 0.4949 0.9141 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M07 compound treatment -0.0051 0.12 0.09 0.2541 0.304 0.28 0.209964413 0.22316597363097 0.223989466607255 0.3447 0.9281 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M08 compound treatment -0.1853 -0.0607 -0.05 0.4016 0.452 0.42 0.182879377 0.19608093763097 0.196804485545983 0.3285 0.7068 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M09 mock treatment -0.3054 -0.181 -0.14 0.3039 0.354 0.33 0.044025157 0.0572267176309696 0.0574378869201682 0.1429 0.3964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M10 mock treatment 0.1253 0.25 0.19 0.3187 0.369 0.34 0.259860789 0.27306234963097 0.274069962589838 0.4656 0.9746 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M11 compound treatment -3.1212 -3.0 -2.29 -2.0112 -1.96 -1.82 -2.966887417 -2.95368585636903 -2.96458509659503 -4.0801 -0.9805 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M12 compound treatment 2.102 2.23 1.12 1.4711 1.52 1.15 2.153284672 2.16648623263097 1.4082395744674 2.1227 0.9944 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M13 mock treatment -1.2558 -1.13 -0.86 -0.3276 -0.277 -0.26 -0.489932886 -0.47673132536903 -0.478490486461688 -0.9229 -0.9049 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M14 mock treatment 0.0826 0.207 0.16 0.3596 0.41 0.38 0.147887324 0.16108888463097 0.161683310218764 0.4038 0.9139 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M15 compound treatment 0.2671 0.392 0.3 0.3056 0.356 0.33 0.828767123 0.84196868363097 0.845075587815068 0.8508 0.8908 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M16 compound treatment 1.0234 1.15 0.87 0.4798 0.53 0.49 1.62987013 1.64307169063097 1.26937971640947 1.5165 0.94 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M17 compound treatment 0.066 0.191 0.15 -0.2109 -0.161 -0.15 -0.084848485 -0.0716469243690304 -0.0719113049017361 -0.0434 -0.1971 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M18 compound treatment -1.375 -1.25 -0.95 -0.7912 -0.741 -0.69 -0.276315789 -0.26311422836903 -0.264085132290884 -1.0994 -0.9128 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M19 compound treatment -1.0893 -0.965 -0.74 -1.1439 -1.09 -1.01 -1.175438596 -1.16223703536903 -1.16652574488793 -1.6832 -0.9836 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M20 compound treatment -4.4615 -4.34 -3.31 -2.4859 -2.44 -2.26 -2.487012987 -2.47381142636903 -2.48293990729793 -4.6464 -0.986 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M21 compound treatment -1.3876 -1.26 -0.96 -0.8894 -0.839 -0.78 -1.52027027 -1.50706870936903 -1.51262986404128 -1.8783 -0.961 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M22 compound treatment -1.325 -1.2 -0.92 -1.3578 -1.31 -1.21 -1.302681992 -1.28948043136903 -1.29423867502514 -1.975 -0.99 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M23 compound treatment -2.1544 -2.03 -1.55 -2.0612 -2.01 -1.86 -0.692307692 -0.67910613136903 -0.681612065048058 -2.3628 -0.9391 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 M24 compound treatment -1.8333 -1.71 -1.3 -1.0633 -1.01 -0.94 -1.1484375 -1.13523593936903 -1.13942501356922 -1.9522 -0.9913 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N01 compound treatment -3.3551 -3.23 -2.47 -3.9541 -3.9 -3.61 -2.375634518 -2.36243295736903 -2.37115044649018 -4.8792 -0.9804 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N02 compound treatment -4.5141 -4.39 -3.35 -3.1534 -3.1 -2.87 -1.616216216 -1.60301465536903 -1.60892985511073 -4.5218 -0.9626 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N03 compound treatment -0.821 -0.696 -0.53 -1.0536 -1.0 -0.93 -0.162790698 -0.14958913736903 -0.150141128346632 -0.9298 -0.8604 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N04 compound treatment -7.5889 -7.46 -5.7 -2.0198 -1.97 -1.82 -4.727272727 -4.71407116636903 -4.73146631148033 -7.0732 -0.9275 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N05 compound treatment 0.0925 0.217 0.17 0.0282 0.0786 0.07 0.553956835 0.56715839563097 0.569251236881113 0.4663 0.7807 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N06 compound treatment -2.4505 -2.33 -1.77 -2.1272 -2.08 -1.92 -1.05511811 -1.04191654936903 -1.04576127061538 -2.7388 -0.9718 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N07 compound treatment -2.0307 -1.91 -1.45 -0.9937 -0.943 -0.87 -1.221311475 -1.20810991436903 -1.21256789697667 -2.0442 -0.9802 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N08 compound treatment 0.4919 0.617 0.47 0.3812 0.432 0.4 0.377672209 0.39087376963097 0.392316112290418 0.7289 0.9965 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N09 mock treatment -0.6404 -0.516 -0.39 -1.2081 -1.16 -1.07 0.074927954 0.0881295146309696 0.0884547166997314 -0.7951 -0.6941 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N10 mock treatment -1.129 -1.0 -0.77 -0.2868 -0.236 -0.22 -0.186567164 -0.17336560336903 -0.174005330628438 -0.6694 -0.8204 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N11 compound treatment 0.9095 1.03 0.79 0.9694 1.02 0.94 1.056497175 1.06969873563097 1.04532947813965 1.6043 0.9936 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N12 compound treatment 0.573 0.698 0.53 0.433 0.483 0.45 0.486792453 0.49999401363097 0.501839015141328 0.8555 0.9975 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N13 mock treatment -2.2066 -2.08 -1.59 -1.3994 -1.35 -1.25 -0.771014493 -0.75781293236903 -0.760609297858763 -2.0776 -0.9621 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N14 mock treatment -1.2171 -1.09 -0.83 -0.8247 -0.774 -0.72 -0.706586826 -0.69338526536903 -0.695943889726503 -1.2971 -0.9967 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N15 compound treatment -1.0745 -0.95 -0.72 -0.9818 -0.932 -0.86 0.022727273 0.0359288336309696 0.0360614127229335 -0.8957 -0.7946 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N16 compound treatment -3.3946 -3.27 -2.5 -0.7143 -0.664 -0.61 -1.041322314 -1.02812075336903 -1.03191456747697 -2.3914 -0.8635 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N17 compound treatment -0.9162 -0.792 -0.6 -0.1538 -0.104 -0.1 -0.692307692 -0.67910613136903 -0.681612065048058 -0.7976 -0.871 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N18 compound treatment -0.6222 -0.498 -0.38 0.375 0.425 0.39 -0.316901408 -0.30369984736903 -0.304820514140663 -0.1678 -0.268 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N19 compound treatment -4.3963 -4.27 -3.26 -2.1707 -2.12 -1.96 -2.306569343 -2.29336778236903 -2.30183041773451 -4.3446 -0.9769 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N20 compound treatment -1.0602 -0.936 -0.71 -1.3828 -1.33 -1.23 -1.43902439 -1.42582282936903 -1.43108418290922 -1.9508 -0.9658 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N21 compound treatment -0.9141 -0.789 -0.6 -0.8851 -0.835 -0.77 -0.22875817 -0.21555660936903 -0.216352023432022 -0.919 -0.9157 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N22 compound treatment -1.5375 -1.41 -1.08 -0.391 -0.341 -0.32 0.02238806 0.0355896206309696 0.0357209480109524 -0.784 -0.6975 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N23 compound treatment 0.6846 0.809 0.62 0.584 0.634 0.59 0.525139665 0.53834122563097 0.540327730163623 1.0076 0.9985 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 N24 compound treatment 1.0143 1.14 0.86 0.7749 0.825 0.76 0.810473815 0.82367537563097 0.826714776645091 1.4169 0.9988 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O01 compound treatment -0.73 -0.605 -0.46 -0.2708 -0.221 -0.2 0.218978102 0.23217966263097 0.233036416545117 -0.25 -0.4495 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O02 compound treatment 0.0473 0.172 0.13 -0.0352 0.0151 0.01 0.242647059 0.25584861963097 0.256792713113638 0.2321 0.8039 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O03 compound treatment -0.5921 -0.467 -0.36 -0.2581 -0.208 -0.19 0.176870748 0.19007230863097 0.190773684421361 -0.2069 -0.4618 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O04 compound treatment 1.0287 1.15 0.87 0.8938 0.944 0.87 1.14084507 1.15404663063097 1.08514072159536 1.6324 0.9943 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O05 compound treatment -2.5413 -2.42 -1.84 -2.6911 -2.64 -2.45 -1.438848921 -1.42564736036903 -1.43090806642033 -3.3026 -0.977 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O06 compound treatment -2.46 -2.34 -1.78 -1.8937 -1.84 -1.71 -1.977099237 -1.96389767636903 -1.97114455149215 -3.1524 -0.9981 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O07 compound treatment -0.1156 0.00907 0.01 0.5532 0.604 0.56 0.169154229 0.18235578963097 0.183028691102026 0.4323 0.7351 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O08 compound treatment -0.6 -0.475 -0.36 0.2925 0.343 0.32 0.5875 0.60070156063097 0.602918177743224 0.3219 0.417 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O09 compound treatment -0.7017 -0.577 -0.44 -0.0317 0.0186 0.02 0.60625 0.61945156063097 0.621737366128236 0.1147 0.1505 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O10 compound treatment 0.3752 0.5 0.38 0.4838 0.534 0.49 0.545780969 0.55898252963097 0.561045201549667 0.8297 0.9882 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O11 mock treatment -0.9793 -0.855 -0.65 -0.2183 -0.168 -0.16 -0.129496403 -0.11629484236903 -0.116723975826569 -0.5337 -0.7843 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O12 mock treatment -0.9762 -0.852 -0.65 -0.3514 -0.301 -0.28 -0.213235294 -0.20003373336903 -0.200771867286892 -0.652 -0.8871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O13 compound treatment -1.2387 -1.11 -0.85 -0.8195 -0.769 -0.71 -0.557768924 -0.54456736336903 -0.546576842643815 -1.2176 -0.9848 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O14 compound treatment -0.4826 -0.358 -0.27 -0.5828 -0.532 -0.49 0.143835616 0.15703717663097 0.157616651225 -0.3514 -0.6003 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O15 compound treatment -0.5854 -0.461 -0.35 -0.75 -0.7 -0.65 -0.212598425 -0.19939686436903 -0.200132648210221 -0.6926 -0.9067 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O16 compound treatment -0.7095 -0.585 -0.45 -1.0237 -0.973 -0.9 0.372781065 0.38598262563097 0.387406919738193 -0.5544 -0.5144 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O17 compound treatment -0.785 -0.66 -0.5 -0.8299 -0.78 -0.72 -0.480620155 -0.46741859436903 -0.469143391044731 -0.9786 -0.981 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O18 compound treatment -3.0591 -2.93 -2.24 -1.726 -1.68 -1.55 -1.586956522 -1.57375496136903 -1.5795621914588 -3.1006 -0.9846 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O19 compound treatment -0.8478 -0.723 -0.55 -0.0866 -0.0363 -0.03 -0.194805195 -0.18160363436903 -0.182273760351668 -0.4432 -0.7614 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O20 compound treatment 1.0 1.12 0.86 0.6964 0.747 0.69 0.573333333 0.58653489363097 0.588699235073317 1.2346 0.9881 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O21 compound treatment 0.0312 0.156 0.12 -0.5331 -0.483 -0.45 0.461538462 0.47474002263097 0.476491835722533 0.0856 0.1289 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O22 compound treatment -0.517 -0.392 -0.3 -0.4601 -0.41 -0.38 -0.617052023 -0.60385046236903 -0.606078699077328 -0.7419 -0.957 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O23 compound treatment -0.9655 -0.841 -0.64 -0.0224 0.0279 0.03 0.02919708 0.0423986406309696 0.0425550936161428 -0.331 -0.5142 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 O24 compound treatment -2.4615 -2.34 -1.78 -1.6587 -1.61 -1.49 -1.346153846 -1.33295228536903 -1.3378709422183 -2.6619 -0.9928 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P01 compound treatment -9.4615 -9.34 -7.12 -6.3784 -6.33 -5.86 -6.620071685 -6.60687012436903 -6.63124978697676 -11.3252 -0.9968 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P02 compound treatment -0.3446 -0.22 -0.17 0.3571 0.407 0.38 0.208333333 0.22153489363097 0.222352367845067 0.2493 0.5316 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P03 compound treatment 0.0 0.125 0.1 -0.268 -0.218 -0.2 -0.038461538 -0.0252599773690304 -0.0253531878778104 -0.0761 -0.3392 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P04 compound treatment -0.4391 -0.314 -0.24 -0.0179 0.0325 0.03 -0.006097561 0.0071039996309696 0.00713021372492154 -0.1171 -0.4839 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P05 compound treatment -0.6045 -0.48 -0.37 -1.1043 -1.05 -0.98 -0.465648855 -0.45244729436903 -0.454116846241075 -1.0371 -0.9121 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P06 compound treatment -4.989 -4.86 -3.71 -2.7606 -2.71 -2.51 -3.55 -3.53679843936903 -3.54984939254962 -5.6416 -0.9869 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P07 compound treatment -0.3549 -0.23 -0.18 0.338 0.388 0.36 0.471590909 0.48479246963097 0.486581376726445 0.3871 0.6144 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P08 compound treatment -0.8364 -0.712 -0.54 -0.5515 -0.501 -0.46 -0.212962963 -0.19976140236903 -0.200498531372647 -0.6973 -0.9397 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P09 compound treatment -0.7993 -0.675 -0.51 -0.3224 -0.272 -0.25 -0.028985507 -0.0157839463690304 -0.0158421898761452 -0.4518 -0.788 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P10 compound treatment -0.2286 -0.104 -0.08 -0.1386 -0.0883 -0.08 0.136986301 0.15018786163097 0.150742061929358 -0.006 -0.0316 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P11 mock treatment -0.1709 -0.0463 -0.04 -3.5185 -3.47 -3.21 -0.223684211 -0.21048265036903 -0.211259341283818 -1.9965 -0.6203 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P12 mock treatment -0.2797 -0.155 -0.12 -0.3094 -0.259 -0.24 -0.197452229 -0.18425066836903 -0.18493056203207 -0.3136 -0.9643 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P13 compound treatment -2.34 -2.22 -1.69 -0.6411 -0.591 -0.55 -0.916666667 -0.90346510636903 -0.906798935255705 -1.8154 -0.91 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P14 compound treatment -3.09 -2.97 -2.26 -1.4564 -1.41 -1.3 -1.996428571 -1.98322701036903 -1.99054521164697 -3.2074 -0.977 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P15 compound treatment -1.5161 -1.39 -1.06 -1.0705 -1.02 -0.94 0.024271845 0.0374734056309696 0.0376116842665183 -1.1367 -0.7995 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P16 compound treatment 0.6138 0.738 0.56 1.2516 1.3 1.08 0.486631016 0.49983257663097 0.501676982431179 1.2363 0.9407 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P17 compound treatment -2.5301 -2.41 -1.84 -2.4899 -2.44 -2.26 -1.651851852 -1.63865029136903 -1.6446969882896 -3.3136 -0.9911 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P18 compound treatment -1.3333 -1.21 -0.92 -0.8528 -0.803 -0.74 -0.698275862 -0.68507430136903 -0.687602257877059 -1.3585 -0.9919 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P19 compound treatment -1.0212 -0.897 -0.68 -0.4497 -0.399 -0.37 -0.47826087 -0.46505930936903 -0.466775400171721 -0.878 -0.968 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P20 compound treatment -0.7909 -0.666 -0.51 -0.3953 -0.345 -0.32 0.232786885 0.24598844563097 0.246896154606171 -0.3355 -0.5167 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P21 compound treatment -0.2931 -0.168 -0.13 -0.9013 -0.851 -0.79 0.50931677 0.52251833063097 0.524446447934222 -0.2264 -0.237 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P22 compound treatment 0.6316 0.756 0.58 0.5356 0.586 0.54 0.65974026 0.67294182063097 0.675425007712414 1.0364 0.9956 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P23 compound treatment -1.8296 -1.7 -1.3 -0.2149 -0.165 -0.15 -0.55033557 -0.53713400936903 -0.539116059216696 -1.1504 -0.8121 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2293 P24 compound treatment -1.4254 -1.3 -0.99 -1.0719 -1.02 -0.95 -1.175182482 -1.16198092136903 -1.16626868581518 -1.7926 -0.9958 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A01 compound treatment -1.9455 -1.82 -1.39 -0.5404 -0.49 -0.45 -0.87755102 -0.86434945936903 -0.86753894967199 -1.5651 -0.9208 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A02 compound treatment -0.8333 -0.709 -0.54 -0.4416 -0.391 -0.36 -0.352112676 -0.33891111536903 -0.340161713381579 -0.7178 -0.9773 3557285 ACon1_001282 COC(=O)[C@]12Oc3cc(C)c(c(O)c3C(=O)C2=C(O)CC[C@@H]1O)c4ccc(O)c5C(=O)C6=C(O)C[C@H](C)[C@H](OC(=O)C)[C@@]6(Oc45)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A03 compound treatment 0.7616 0.886 0.68 0.8125 0.863 0.8 0.628930818 0.64213237863097 0.644501877417207 1.2238 0.9956 3554124 ACon1_001283 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A04 compound treatment 0.5263 0.651 0.5 1.419 1.47 1.13 2.072463768 2.08566532863097 1.3895878153664 1.7439 0.937 3558541 ACon1_001284 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A05 compound treatment -2.0926 -1.97 -1.5 -1.1804 -1.13 -1.05 -1.420689655 -1.40748809436903 -1.41268179187166 -2.2868 -0.989 3559091 ACon1_001285 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]3OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A06 compound treatment -1.9061 -1.78 -1.36 -0.9657 -0.915 -0.85 -1.762295082 -1.74909352136903 -1.7555477590213 -2.2878 -0.9626 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A07 compound treatment -0.106 0.0186 0.01 -0.2651 -0.215 -0.2 0.090566038 0.10376759863097 0.10415050596782 -0.0465 -0.2067 3557604 ACon1_001287 COc1cc(O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A08 compound treatment -3.2194 -3.09 -2.36 -2.3836 -2.33 -2.16 -1.795774648 -1.78257308736903 -1.7891508662001 -3.6438 -0.9937 3559066 ACon1_001288 OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OCc5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A09 compound treatment -1.6196 -1.49 -1.14 -1.0188 -0.968 -0.9 -1.186666667 -1.17346510636903 -1.17779524799989 -1.8564 -0.9933 3559055 ACon1_001289 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A10 compound treatment -1.0101 -0.885 -0.68 -1.0202 -0.97 -0.9 -0.792792793 -0.779591232369031 -0.782467960813713 -1.3604 -0.9934 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A11 compound treatment -1.4041 -1.28 -0.98 -1.0966 -1.05 -0.97 -0.056372549 -0.0431709883690304 -0.0433302913538124 -1.148 -0.8343 3552701 ACon1_001291 C[C@@H]1CC[C@]2(C)[C@@]3(C)CC[C@@]2(OC3=O)[C@]41C[C@@H](OC4=O)c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A12 compound treatment -0.625 -0.5 -0.38 -0.4479 -0.398 -0.37 -0.502564103 -0.48936254236903 -0.49116831324862 -0.7166 -0.9913 3559273 ACon1_001292 COC(=O)[C@H](OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A13 mock treatment -0.5939 -0.469 -0.36 0.2327 0.283 0.26 -0.288590604 -0.27538904336903 -0.276405241937614 -0.215 -0.4113 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A14 mock treatment 0.0789 0.203 0.16 0.3711 0.421 0.39 0.251336898 0.26453845863097 0.265514618029715 0.4683 0.9424 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A15 compound treatment 0.0843 0.209 0.16 -1.0833 -1.03 -0.96 -0.138888889 -0.12568732836903 -0.12615112054324 -0.533 -0.5451 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A16 compound treatment -1.4201 -1.3 -0.99 -1.4831 -1.43 -1.33 -1.345238095 -1.33203653436903 -1.33695181205389 -2.1086 -0.9913 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A17 compound treatment -1.2963 -1.17 -0.89 -1.0144 -0.964 -0.89 -1.362204724 -1.34900316336903 -1.35398104871574 -1.8133 -0.9792 3552685 ACon1_001295 C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)C23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A18 compound treatment -0.4322 -0.308 -0.23 0.0466 0.0969 0.09 0.014388489 0.0275900496309696 0.0276918582163772 -0.0677 -0.2677 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A19 compound treatment -2.2079 -2.08 -1.59 -1.2797 -1.23 -1.14 -0.485106383 -0.47190482236903 -0.473646173437804 -1.8485 -0.9188 3189183 ACon1_001297 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A20 compound treatment -1.8687 -1.74 -1.33 -0.9529 -0.903 -0.84 -1.104166667 -1.09096510636903 -1.09499081910583 -1.8831 -0.9831 3559107 ACon1_001298 CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CCC(C)(C=C3CCC12)C(=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A21 compound treatment -3.5866 -3.46 -2.64 -2.3247 -2.27 -2.11 -2.031847134 -2.01864557336903 -2.02609447081622 -3.9109 -0.9928 3557672 ACon1_001299 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A22 compound treatment -1.1824 -1.06 -0.81 -1.0734 -1.02 -0.95 -0.456647399 -0.44344583836903 -0.44508217444356 -1.27 -0.9608 3559201 ACon1_001300 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A23 compound treatment -0.8217 -0.697 -0.53 -0.2963 -0.246 -0.23 -1.169230769 -1.15602920836903 -1.16029501071328 -1.1085 -0.855 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 A24 compound treatment -1.0435 -0.919 -0.7 -0.4574 -0.407 -0.38 -0.068376068 -0.0551745073690304 -0.0553781039054967 -0.6544 -0.8201 3557367 ACon1_001302 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)C[C@@]42C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B01 compound treatment -1.3048 -1.18 -0.9 -0.9182 -0.868 -0.8 -0.559748428 -0.54654686736903 -0.548563651107009 -1.3007 -0.981 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B02 compound treatment -1.7457 -1.62 -1.24 -1.4286 -1.38 -1.28 -1.122302158 -1.10910059736903 -1.11319323092363 -2.0937 -0.9984 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B03 compound treatment -1.2045 -1.08 -0.82 -2.1195 -2.07 -1.92 -0.920863309 -0.90766174836903 -0.91101106306277 -2.108 -0.9262 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B04 compound treatment -1.5702 -1.45 -1.1 -0.8866 -0.836 -0.77 -0.787234043 -0.77403248236903 -0.776888698763836 -1.5325 -0.9851 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B05 compound treatment 1.3797 1.5 0.97 1.0225 1.07 0.98 0.944785276 0.95798683663097 0.961521853275774 1.6837 1.0 3614779 ACon1_001307 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B06 compound treatment -0.5359 -0.411 -0.31 -0.359 -0.309 -0.29 0.078125 0.0913265606309696 0.0916635599503742 -0.2933 -0.6754 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B07 compound treatment -1.4889 -1.36 -1.04 -0.9286 -0.878 -0.81 -1.03875969 -1.02555812936903 -1.02934248727345 -1.6649 -0.9941 3614784 ACon1_001309 CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@@]32CO)OC(=O)C)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B08 compound treatment 0.1838 0.308 0.24 0.9273 0.978 0.91 1.140997831 1.15419939163097 1.08521020652637 1.2851 0.897 3614787 ACon1_001310 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@H](C)OC(=O)C)[C@@H]1CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B09 compound treatment -0.4955 -0.371 -0.28 -0.4837 -0.433 -0.4 -0.041884817 -0.0286832563690304 -0.0287890989389015 -0.4117 -0.837 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B10 compound treatment 0.6387 0.763 0.58 1.3382 1.39 1.11 0.71641791 0.72961947063097 0.732311800916138 1.3983 0.9646 3554503 ACon1_001312 CO[C@@H]1[C@@H](O)[C@H](C)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)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B11 compound treatment 1.197 1.32 0.92 1.6697 1.72 1.21 0.958041958 0.97124351863097 0.974827453058079 1.7927 0.9928 3614794 ACon1_001313 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]4O)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B12 compound treatment 1.1895 1.31 0.92 0.1986 0.249 0.23 0.965517241 0.97871880163097 0.982330320205187 1.2311 0.9018 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B13 mock treatment -1.1371 -1.01 -0.77 -0.6185 -0.568 -0.53 -0.717791411 -0.70458985036903 -0.707189820174017 -1.1581 -0.9881 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B14 mock treatment -0.1005 0.0241 0.02 -0.1449 -0.0946 -0.09 -0.057803468 -0.0446019073690304 -0.0447664905124628 -0.0658 -0.6573 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B15 compound treatment -0.8253 -0.701 -0.53 -0.5432 -0.493 -0.46 -0.101351351 -0.0881497903690304 -0.0884750672562227 -0.6233 -0.8797 3614799 ACon1_001315 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B16 compound treatment 0.9111 1.04 0.79 0.5775 0.628 0.58 1.576923077 1.59012463763097 1.25251840018841 1.5151 0.9523 3614803 ACon1_001316 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](O)C32)[C@@H]61 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B17 compound treatment -0.7903 -0.666 -0.51 -0.4772 -0.427 -0.4 -0.401162791 -0.38796123036903 -0.389392825621128 -0.7463 -0.9921 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B18 compound treatment -1.0769 -0.952 -0.73 -0.6048 -0.554 -0.51 -1.061946903 -1.04874534236903 -1.05261526218387 -1.3237 -0.9604 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B19 compound treatment -0.5951 -0.47 -0.36 0.0789 0.129 0.12 0.294573643 0.30777520363097 0.308910908659569 0.0402 0.0823 3614812 ACon1_001319 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(CCC6(CCC54C)C(=O)OC7OC(CO)C(O)C(O)C7O)C(=O)O)C2(C)CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B20 compound treatment -0.1593 -0.0346 -0.03 0.2467 0.297 0.28 0.568965517 0.58216707763097 0.584315301626113 0.4809 0.744 3614813 ACon1_001320 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)CC32)[C@H]16 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B21 compound treatment -2.2789 -2.15 -1.64 -1.9275 -1.88 -1.74 -2.212669683 -2.19946812236903 -2.20758426355698 -3.2273 -0.9914 3558920 ACon1_001321 Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]2OC(=O)c7cc(O)c(O)c(O)c7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B22 compound treatment -0.4955 -0.371 -0.28 -0.8621 -0.812 -0.75 -1.022556391 -1.00935483036903 -1.01307939733533 -1.1822 -0.9145 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B23 compound treatment 0.5594 0.684 0.52 0.7813 0.832 0.77 0.296551724 0.30975328463097 0.310896288871826 0.9255 0.9435 3614819 ACon1_001323 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8OC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 B24 compound treatment 0.7297 0.854 0.65 0.3709 0.421 0.39 0.50877193 0.52197349063097 0.523899597448905 0.9041 0.9796 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C01 compound treatment 0.5317 0.656 0.5 0.3311 0.381 0.35 0.553956835 0.56715839563097 0.569251236881113 0.8218 0.9824 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C02 compound treatment -0.2401 -0.115 -0.09 -0.9677 -0.917 -0.85 -0.757142857 -0.74394129636903 -0.746686474867172 -0.9724 -0.8572 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C03 compound treatment -0.4975 -0.373 -0.28 -1.2468 -1.2 -1.11 -1.060150376 -1.04694881536903 -1.05081210591444 -1.4106 -0.9082 3559041 ACon1_001327 COc1ccc(/C=C/C(=O)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)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C04 compound treatment -1.0845 -0.96 -0.73 -0.8187 -0.768 -0.71 -0.598591549 -0.58538998836903 -0.587550105056921 -1.1729 -0.9956 3559084 ACon1_001328 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C05 compound treatment -0.731 -0.606 -0.46 -0.6738 -0.623 -0.58 0.022900763 0.0361023236309696 0.0362355429092223 -0.5795 -0.7824 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C06 compound treatment -1.3921 -1.27 -0.97 -0.467 -0.417 -0.39 -0.457746479 -0.44454491836903 -0.446185310100637 -1.0387 -0.9169 3558716 ACon1_001330 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C07 compound treatment -0.4634 -0.339 -0.26 0.2123 0.263 0.24 -0.032051282 -0.0188497213690304 -0.0189192777306019 -0.0198 -0.0556 3552084 ACon1_001331 C/C=C/C=C/C(=O)N1CC[C@]23[C@@H]1N4CC[C@]3([C@H]5Nc6ccccc62)c7c(cccc7[C@@H]4C8OC8(C)C)N5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C08 compound treatment -1.3117 -1.19 -0.91 -0.7287 -0.678 -0.63 -0.580838323 -0.56763676236903 -0.569731368815017 -1.2146 -0.9788 3559229 ACon1_001332 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3cc(=O)c4c(O)cc(O)cc4o3)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C09 compound treatment -0.9392 -0.815 -0.62 -0.3499 -0.3 -0.28 0.160714286 0.17391584663097 0.174557604313985 -0.4182 -0.5952 3559102 ACon1_001333 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[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@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@@H]([C@H]2O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C10 compound treatment 0.8579 0.983 0.75 0.7985 0.849 0.79 0.581196581 0.59439814163097 0.596591498829588 1.2311 0.9934 3559180 ACon1_001334 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=CC7=C8CC(C)(C)CC[C@]8(CO)CC[C@]76C)[C@]4(C)CO)O[C@@H]3CO)[C@@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C11 mock treatment -0.0767 0.0479 0.04 0.2493 0.3 0.28 0.310204082 0.32340564263097 0.324599024717246 0.3687 0.8603 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C12 mock treatment -0.4841 -0.359 -0.27 -0.2368 -0.187 -0.17 -0.201550388 -0.18834882736903 -0.189043843432216 -0.3672 -0.9786 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C13 compound treatment -2.949 -2.82 -2.16 -1.0739 -1.02 -0.95 -1.644808743 -1.63160718236903 -1.63762788988495 -2.737 -0.9543 3558601 ACon1_001335 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)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C14 compound treatment -0.0837 0.0409 0.03 -0.7262 -0.676 -0.63 -0.102189781 -0.0889882203690304 -0.0893165911024972 -0.3949 -0.6239 3557383 ACon1_001336 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](OC(=O)/C(=C/C)/CO)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C15 mock treatment -0.3057 -0.181 -0.14 -0.3727 -0.322 -0.3 0.145038168 0.15823972863097 0.158823640698642 -0.1604 -0.4392 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C16 mock treatment -0.5046 -0.38 -0.29 -0.4675 -0.417 -0.39 0.007194245 0.0203958056309696 0.0204710671164439 -0.3786 -0.7832 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C17 compound treatment -0.8075 -0.683 -0.52 -0.703 -0.653 -0.6 0.485507246 0.49870880663097 0.500549065666836 -0.3608 -0.383 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C18 compound treatment 1.5707 1.7 1.02 1.7484 1.8 1.23 1.644444444 1.65764600463097 1.27391356437056 2.0328 0.9955 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C19 compound treatment -4.0 -3.88 -2.96 -2.2729 -2.22 -2.06 -3.711764706 -3.69856314536903 -3.71221101795016 -5.0389 -0.974 3614831 ACon1_001339 C[C@H]1O[C@@H](OC/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[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/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C20 compound treatment -1.7176 -1.59 -1.22 -1.7782 -1.73 -1.6 -1.805714286 -1.79251272536903 -1.79912718193347 -2.6643 -0.9878 3559183 ACon1_001340 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C21 compound treatment 0.9511 1.08 0.82 0.7427 0.793 0.73 0.613095238 0.62629679863097 0.628607863379557 1.2609 0.9942 3558289 ACon1_001341 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%101CCC(C)CO%10 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C22 compound treatment 0.0909 0.216 0.16 -0.0925 -0.0422 -0.04 0.438202247 0.45140380763097 0.453069508987697 0.334 0.6907 3559203 ACon1_001342 C[C@H]1[C@@H]2CC[C@]3(C)O[C@]4(C)C(O)[C@@H]5[C@H]6[C@H](C(=C7[C@@H]6C[C@@](C)(O)C[C@H]8[C@H](C)C(=O)O[C@@H]87)C)C4(C53)[C@H]2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C23 compound treatment 0.1808 0.305 0.23 0.4615 0.512 0.47 -0.049180328 -0.0359787673690304 -0.0361115307188446 0.3874 0.7317 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 C24 compound treatment -0.3778 -0.253 -0.19 0.2927 0.343 0.32 -0.100775194 -0.0875736333690304 -0.0878967842096977 0.0211 0.0552 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D01 compound treatment -1.7044 -1.58 -1.21 -1.0596 -1.01 -0.93 -1.173913043 -1.16071148236903 -1.16499456252535 -1.9082 -0.9942 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D02 compound treatment -2.0 -1.88 -1.43 -0.6062 -0.556 -0.51 -0.904761905 -0.89156034436903 -0.894850244122012 -1.64 -0.9294 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D03 compound treatment -1.6218 -1.5 -1.14 -0.8367 -0.786 -0.73 -0.292553191 -0.27935163036903 -0.280382451070681 -1.2419 -0.8976 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D04 compound treatment 1.0468 1.17 0.87 -0.0415 0.00882 0.01 0.473429952 0.48663151263097 0.488427205881919 0.7915 0.7903 3614837 ACon1_001348 C[C@H]1C2[C@H](CC3C4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]8OC(=O)C)[C@]5(C)C4CC[C@]23C)O[C@]91OCC(=C)[C@H](OC%10OC(C)C(O)C(O)C%10O)[C@@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D05 compound treatment -1.8488 -1.72 -1.32 -2.2062 -2.16 -2.0 -1.224489796 -1.21128823536903 -1.21575794613118 -2.6141 -0.9746 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D06 compound treatment -2.278 -2.15 -1.64 -1.7706 -1.72 -1.59 -1.311239193 -1.29803763236903 -1.30282745250074 -2.6206 -0.9951 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D07 compound treatment -0.1117 0.013 0.01 -0.6185 -0.568 -0.53 -0.204968944 -0.19176738336903 -0.192475014065214 -0.4092 -0.7302 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D08 compound treatment -0.5689 -0.444 -0.34 0.3558 0.406 0.38 0.397694524 0.41089608463097 0.412412310577835 0.2595 0.3974 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D09 compound treatment -1.5887 -1.46 -1.12 -1.4739 -1.42 -1.32 -0.837121212 -0.82391965136903 -0.826959953772155 -1.8836 -0.9832 3614849 ACon1_001353 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D10 compound treatment -2.8045 -2.68 -2.04 -2.1421 -2.09 -1.94 -1.281407035 -1.26820547436903 -1.27288521242962 -3.0339 -0.9815 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D11 mock treatment -1.1884 -1.06 -0.81 -0.7304 -0.68 -0.63 0.021978022 0.0351795826309696 0.0353093969513783 -0.8119 -0.7898 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D12 mock treatment -1.0376 -0.913 -0.7 -0.2623 -0.212 -0.2 -0.053435115 -0.0402335543690304 -0.0403820180837035 -0.5389 -0.7433 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D13 compound treatment -2.8418 -2.72 -2.07 -2.2049 -2.15 -2.0 -1.80952381 -1.79632224936903 -1.80295076325684 -3.3899 -0.9983 3614858 ACon1_001355 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C2C(C(C2c3ccc(O)c(O)c3)c4ccc(O)c(O)c4)C(=O)OC(Cc5ccc(O)c(O)c5)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D14 compound treatment -2.9138 -2.79 -2.13 -0.5869 -0.537 -0.5 -1.075376884 -1.06217532336903 -1.06609480044767 -2.1312 -0.8764 3614860 ACon1_001356 OC/C=C\1/CN2CC[C@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]4N(C(=O)CC5O)c6ccccc63 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D15 mock treatment -2.2589 -2.13 -1.63 -0.2595 -0.209 -0.19 0.222772277 0.23597383763097 0.236844592229955 -0.9154 -0.5524 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D16 mock treatment -0.2972 -0.173 -0.13 0.3425 0.393 0.36 0.144385027 0.15758658763097 0.158168089577523 0.2253 0.5391 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D17 compound treatment -1.9706 -1.85 -1.41 -1.9815 -1.93 -1.79 -1.339285714 -1.32608415336903 -1.33097746648704 -2.6141 -0.9914 3614863 ACon1_001357 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[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D18 compound treatment -0.8071 -0.682 -0.52 -0.7186 -0.668 -0.62 -0.996453901 -0.98325234036903 -0.986880587915177 -1.2277 -0.9622 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D19 compound treatment -1.9643 -1.84 -1.4 -2.004 -1.95 -1.81 -1.77027027 -1.75706870936903 -1.76355237584145 -2.8732 -0.9941 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D20 compound treatment -0.4623 -0.338 -0.26 -0.4601 -0.41 -0.38 -0.422382671 -0.40918111036903 -0.410691007979921 -0.6049 -0.9826 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D21 compound treatment 0.3353 0.46 0.35 0.2201 0.27 0.25 1.634615385 1.64781694563097 1.27086087831588 1.0809 0.8055 3614874 ACon1_001361 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D22 compound treatment -0.8315 -0.707 -0.54 -0.1955 -0.145 -0.13 -0.312820513 -0.29961895236903 -0.300724560445492 -0.5627 -0.8903 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D23 compound treatment 0.0154 0.14 0.11 -0.4032 -0.353 -0.33 0.540145985 0.55334754563097 0.555389424192732 0.1937 0.2965 3614881 ACon1_001363 CO[C@H]1[C@H](O)[C@@H](O)[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)O[C@@H]1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 D24 compound treatment -1.2677 -1.14 -0.87 -0.4748 -0.425 -0.39 -1.125925926 -1.11272436536903 -1.1168303707986 -1.3754 -0.9352 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E01 mock treatment -1.1145 -0.99 -0.76 -0.2468 -0.196 -0.18 -0.177631579 -0.16443001836903 -0.165036772898022 -0.6364 -0.8012 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E02 mock treatment -0.6743 -0.55 -0.42 -0.529 -0.479 -0.44 -0.128787879 -0.11558631836903 -0.116012837339566 -0.565 -0.9097 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E03 compound treatment 2.8743 3.0 1.22 2.7989 2.85 1.43 1.655172414 1.66837397463097 1.27722207617782 2.2675 0.9977 3559005 ACon1_001365 CC1OC(O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(C=O)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](OC%11OC(CO)C(O)C(O)C%11O)[C@H]2O)C(O)C(O)C1OC%12OCC(O)C(O)C%12O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E04 compound treatment 0.3953 0.52 0.4 0.4654 0.516 0.48 0.348484848 0.36168640863097 0.363021048550665 0.7144 0.9933 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E05 compound treatment -1.1565 -1.03 -0.79 -0.7589 -0.709 -0.66 -1.222222222 -1.20902066136903 -1.21348200467609 -1.5341 -0.9658 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E06 compound treatment -1.3744 -1.25 -0.95 -0.6667 -0.616 -0.57 -1.154761905 -1.14156034436903 -1.14577275592218 -1.5416 -0.9658 3559119 ACon1_001368 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E07 compound treatment 1.3318 1.46 0.96 1.622 1.67 1.2 1.832369942 1.84557150263097 1.32857927839042 2.0111 0.9915 3558966 ACon1_001369 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@H]1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E08 compound treatment -1.3151 -1.19 -0.91 -0.7429 -0.693 -0.64 -0.813953488 -0.80075192736903 -0.803706739777063 -1.3587 -0.9903 3559152 ACon1_001370 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E09 mock treatment -1.3713 -1.25 -0.95 -0.8326 -0.782 -0.72 -0.691891892 -0.67869033136903 -0.681194730726432 -1.3608 -0.9888 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E10 mock treatment -0.6369 -0.512 -0.39 -0.0382 0.0121 0.01 -0.095505618 -0.0823040573690304 -0.0826077632255301 -0.2669 -0.6678 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E11 compound treatment -0.6571 -0.532 -0.41 -0.3631 -0.313 -0.29 -0.075892857 -0.0626912963690304 -0.0629226302117043 -0.4382 -0.8712 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E12 compound treatment 0.6604 0.785 0.6 -0.0171 0.0332 0.03 0.136363636 0.14956519663097 0.150117099266118 0.4503 0.7282 3558916 ACon1_001372 CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E13 compound treatment -2.918 -2.79 -2.13 -0.9771 -0.927 -0.86 -0.928104575 -0.91490301436903 -0.918279049676102 -2.2564 -0.9118 3555404 ACon1_001373 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5c[nH]cn5)/C(=O)N[C@]143)C(C)(C)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E14 compound treatment -1.3372 -1.21 -0.93 -1.0068 -0.956 -0.89 -0.164285714 -0.15108415336903 -0.151641661026238 -1.1331 -0.8785 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E15 compound treatment 1.8154 1.94 1.07 1.3023 1.35 1.09 1.095541401 1.10874296163097 1.06412398837487 1.8629 0.9999 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E16 compound treatment -0.7542 -0.63 -0.48 -0.4178 -0.367 -0.34 -0.818897638 -0.80569607736903 -0.80866913392393 -0.9407 -0.9405 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E17 mock treatment -1.0 -0.875 -0.67 -0.2298 -0.179 -0.17 0.086614173 0.0998157336309696 0.100184058399439 -0.4238 -0.6092 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E18 mock treatment -0.8889 -0.764 -0.58 -0.641 -0.591 -0.55 -0.862275449 -0.84907388836903 -0.852207011093982 -1.1445 -0.9794 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E19 compound treatment 2.3889 2.51 1.16 1.5753 1.63 1.18 1.824 1.83720156063097 1.32628455522273 2.1179 0.9982 1001646 ACon1_001377 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E20 compound treatment -0.4656 -0.341 -0.26 -0.3146 -0.264 -0.24 -0.609756098 -0.59655453736903 -0.598755851769706 -0.6372 -0.9139 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E21 compound treatment -1.4805 -1.36 -1.03 -1.3025 -1.25 -1.16 -1.722222222 -1.70902066136903 -1.71532702827643 -2.2571 -0.9752 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E22 compound treatment -1.4286 -1.3 -1.0 -1.0462 -0.996 -0.92 -0.940298507 -0.92709694636903 -0.930517977860744 -1.6441 -0.9994 3558597 ACon1_001380 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)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E23 compound treatment -0.8862 -0.762 -0.58 -1.025 -0.975 -0.9 -0.617886179 -0.60468461836903 -0.606915933152341 -1.207 -0.9788 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 E24 compound treatment -0.0374 0.0873 0.07 -0.886 -0.836 -0.77 -0.073770492 -0.0605689313690304 -0.0607924335846772 -0.4434 -0.5692 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F01 mock treatment -1.6615 -1.54 -1.17 -0.3015 -0.251 -0.23 -0.678787879 -0.66558631836903 -0.668042363299943 -1.1971 -0.8741 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F02 mock treatment -0.4096 -0.285 -0.22 -0.4586 -0.408 -0.38 0.181818182 0.19501974263097 0.195739374686344 -0.2308 -0.4828 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F03 compound treatment -1.4906 -1.37 -1.04 -1.374 -1.32 -1.23 -1.460526316 -1.44732475536903 -1.45266545203106 -2.1482 -0.991 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F04 compound treatment 0.7368 0.861 0.66 0.4944 0.545 0.5 1.660869565 1.67407112563097 1.2789692640052 1.4092 0.9247 3614899 ACon1_001384 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F05 compound treatment 0.4317 0.556 0.42 -0.1033 -0.0529 -0.05 0.93006993 0.94327149063097 0.94675220695446 0.7634 0.7349 3614903 ACon1_001385 C/C=C(\C)/C(=O)OC1C(OC(=O)\C=C(\C)/CC(=O)O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CCC43C)C2CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F06 compound treatment -1.6044 -1.48 -1.13 -1.1341 -1.08 -1.0 -0.456521739 -0.44332017836903 -0.444956050752229 -1.4883 -0.945 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F07 compound treatment -0.6517 -0.527 -0.4 -0.1141 -0.0638 -0.06 0.135338346 0.14853990663097 0.149088025897623 -0.1802 -0.4162 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F08 compound treatment -0.3821 -0.257 -0.2 0.533 0.583 0.54 -0.012820513 3.810476309696E-4 3.82453714713588E-4 0.1986 0.3456 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F09 mock treatment -2.1889 -2.06 -1.58 -1.296 -1.25 -1.15 -0.748538012 -0.73533645136903 -0.738049877582967 -2.0015 -0.9589 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F10 mock treatment -0.4968 -0.372 -0.28 0.1049 0.155 0.14 -0.071428571 -0.0582270103690304 -0.058441870785647 -0.1147 -0.3545 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F11 compound treatment -0.462 -0.337 -0.26 -0.3333 -0.283 -0.26 -0.39375 -0.38054843936903 -0.38195268107245 -0.5204 -0.9821 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F12 compound treatment 0.4103 0.535 0.41 0.4621 0.512 0.47 0.534246575 0.54744813563097 0.549468245091375 0.8269 0.9928 3614916 ACon1_001390 COC(=O)C[C@H]1/C(=C/C)/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F13 compound treatment -2.5163 -2.39 -1.83 -2.1047 -2.05 -1.9 -1.220779221 -1.20757766036903 -1.21203367893429 -2.8518 -0.9829 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F14 compound treatment -2.1525 -2.03 -1.55 -1.0851 -1.03 -0.96 -0.31372549 -0.30052392936903 -0.301632876853338 -1.6208 -0.8785 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F15 compound treatment -0.6444 -0.52 -0.4 -0.1963 -0.146 -0.14 -0.092857143 -0.0796555823690304 -0.0799495152277703 -0.3532 -0.828 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F16 compound treatment -2.3265 -2.2 -1.68 -1.4171 -1.37 -1.27 -1.496 -1.48279843936903 -1.48827003559941 -2.5601 -0.9935 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F17 mock treatment -1.1006 -0.976 -0.74 -0.6959 -0.646 -0.6 0.07518797 0.0883895306309696 0.0887156921710444 -0.7239 -0.7548 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F18 mock treatment -0.3567 -0.232 -0.18 0.1477 0.198 0.18 -0.905405405 -0.89220384436903 -0.895496118667386 -0.5134 -0.5514 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F19 compound treatment -1.7278 -1.6 -1.22 -0.8232 -0.773 -0.72 -0.132352941 -0.11915138036903 -0.119591054586619 -1.1885 -0.8356 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F20 compound treatment 1.2177 1.34 0.93 1.183 1.23 1.05 0.855384615 0.86858617563097 0.871791299616911 1.6453 0.9969 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F21 compound treatment -0.7588 -0.634 -0.48 0.2564 0.307 0.28 0.808411215 0.82161277563097 0.824644565553735 0.3607 0.3616 3614932 ACon1_001397 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C[C@@H]4C(=CC[C@H]5[C@]6(C)C[C@@H](O)[C@H]([C@@](C)(OC(=O)C)C(=O)/C=C/C(C)(C)O)[C@@]6(C)CC(=O)[C@]54C)C(C)(C)C3=O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F22 compound treatment 0.5964 0.721 0.55 1.7286 1.78 1.22 0.428571429 0.44177298963097 0.443403152814696 1.2804 0.9059 3614935 ACon1_001398 CCN1C[C@]2(COC)CC[C@H](O)[C@]3(C4C[C@H]5[C@@H](OC(=O)C)C4[C@@](C[C@@H]5OC)(OC(=O)C)C6[C@H](OC)C32)[C@@H]61 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F23 compound treatment -0.0055 0.119 0.09 -0.3318 -0.281 -0.26 -0.187817259 -0.17461569836903 -0.175260038537993 -0.1992 -0.6092 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 F24 compound treatment 0.0061 0.131 0.1 1.2431 1.29 1.07 1.166666667 1.17986822763097 1.09675821569753 1.3103 0.8522 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G01 compound treatment -0.4273 -0.303 -0.23 -0.2872 -0.237 -0.22 -0.436708861 -0.42350730036903 -0.425070062297227 -0.5054 -0.9515 3554156 ACon1_001401 CCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(OC(=O)C(CCC(=O)O)N(C)C(=O)C(NC(=O)C4CCCCN4C1=O)C(C)C)C(C)CC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G02 compound treatment -0.393 -0.268 -0.2 -0.6359 -0.586 -0.54 -0.253012048 -0.23981048736903 -0.240695399386642 -0.5703 -0.9086 3558958 ACon1_001402 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G03 mock treatment -0.4047 -0.28 -0.21 -0.4667 -0.416 -0.39 -0.312977099 -0.29977553836903 -0.300881724255223 -0.5197 -0.9737 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G04 mock treatment -0.0734 0.0513 0.04 -0.3006 -0.25 -0.23 -0.13986014 -0.12665857936903 -0.127125955505274 -0.1846 -0.6909 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G05 compound treatment -1.641 -1.52 -1.16 -1.75 -1.7 -1.57 -0.947841727 -0.93464016636903 -0.938089032698589 -2.1184 -0.9775 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G06 compound treatment -1.7668 -1.64 -1.25 -0.3415 -0.291 -0.27 -0.622516556 -0.60931499536903 -0.611563396462028 -1.2323 -0.8676 3559121 ACon1_001404 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G07 compound treatment -5.6627 -5.54 -4.23 -1.2478 -1.2 -1.11 -5.898305085 -5.88510352436903 -5.90681983415488 -6.4904 -0.8834 3559035 ACon1_001405 OC[C@@]12O[C@H]2[C@@H](O)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G08 compound treatment -2.7177 -2.59 -1.98 -0.8187 -0.768 -0.71 -3.075892857 -3.06269129636903 -3.07399277181376 -3.328 -0.8936 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G09 compound treatment 0.8323 0.957 0.73 0.6971 0.747 0.69 0.645985401 0.65918696163097 0.661619392633465 1.2032 0.9992 3559155 ACon1_001407 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[C@@H](O)[C@@]31O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G10 compound treatment -2.5678 -2.44 -1.86 -2.3451 -2.29 -2.12 -1.920560748 -1.90735918736903 -1.91439743279908 -3.4085 -0.9984 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G11 compound treatment -1.8883 -1.76 -1.35 -1.9167 -1.87 -1.73 -2.986885246 -2.97368368536903 -2.98465671852795 -3.498 -0.9448 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G12 compound treatment 0.0643 0.189 0.14 0.4876 0.538 0.5 0.440944882 0.45414644263097 0.455822264440302 0.634 0.9183 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G13 compound treatment -0.8364 -0.712 -0.54 -0.9507 -0.9 -0.83 -0.382857143 -0.36965558236903 -0.371019628915969 -1.0091 -0.9503 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G14 compound treatment -0.8044 -0.68 -0.52 0.1899 0.24 0.22 0.384210526 0.39741208663097 0.398878555988761 0.0592 0.0857 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G15 compound treatment -0.5648 -0.44 -0.34 0.1257 0.176 0.16 0.492753623 0.50595518363097 0.50782218214 0.1934 0.3068 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G16 compound treatment -1.4764 -1.35 -1.03 0.1106 0.161 0.15 -0.4 -0.38679843936903 -0.388225743867454 -0.7337 -0.6597 3558027 ACon1_001414 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G17 compound treatment -0.3588 -0.234 -0.18 -0.4977 -0.447 -0.41 0.296296296 0.30949785663097 0.310639918330449 -0.163 -0.2975 3553505 ACon1_001415 CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G18 compound treatment -1.0263 -0.902 -0.69 -0.5659 -0.516 -0.48 -0.521428571 -0.50822701036903 -0.510102392025956 -0.9674 -0.9865 3557922 ACon1_001416 CC(=O)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G19 mock treatment -4.648 -4.52 -3.45 -4.0103 -3.96 -3.67 -4.446808511 -4.43360695036903 -4.44996716928518 -6.6791 -0.9939 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G20 mock treatment -2.4781 -2.35 -1.8 -0.7454 -0.695 -0.64 -2.153409091 -2.14020753036903 -2.14810499717536 -2.6487 -0.9219 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G21 compound treatment -1.5495 -1.42 -1.09 -0.1879 -0.138 -0.13 0.27184466 0.28504622063097 0.286098054639475 -0.5361 -0.4738 3552815 ACon1_001417 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2[C@@]34COC(=O)c5ccccc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G22 compound treatment -1.0565 -0.932 -0.71 -0.8075 -0.757 -0.7 -0.356020942 -0.34281938136903 -0.344084401067592 -1.014 -0.96 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G23 compound treatment -1.9664 -1.84 -1.41 -1.4161 -1.37 -1.26 -1.742138365 -1.72893680436903 -1.73531666278416 -2.5435 -0.9911 3557629 ACon1_001419 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(O)C(O)C4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 G24 compound treatment -0.3659 -0.241 -0.18 -0.4672 -0.417 -0.39 -0.3984375 -0.38523593936903 -0.386657478168703 -0.5524 -0.9581 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H01 compound treatment -1.9676 -1.84 -1.41 -1.3767 -1.33 -1.23 -1.44 -1.42679843936903 -1.43206339295617 -2.3479 -0.9978 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H02 compound treatment -3.3222 -3.2 -2.44 -0.6148 -0.564 -0.52 -1.267605634 -1.25440407336903 -1.2590328836085 -2.4374 -0.8721 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H03 mock treatment -1.8432 -1.72 -1.31 -1.1097 -1.06 -0.98 0.043478261 0.0566798216309696 0.0568889728481144 -1.2907 -0.7876 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H04 mock treatment -0.7458 -0.621 -0.47 -0.1655 -0.115 -0.11 -0.37012987 -0.35692830936903 -0.358245391677863 -0.542 -0.898 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H05 compound treatment -1.6988 -1.57 -1.2 -2.0329 -1.98 -1.84 -1.222891566 -1.20969000536903 -1.21415381858704 -2.4544 -0.9789 1074963 ACon1_001423 Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(=C7C(=O)c8c(O)cc(C)cc8C(=O)C647)O)C53C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H06 compound treatment 2.575 2.7 1.18 1.0862 1.14 1.01 1.34841629 1.36161785063097 1.17188196183869 1.9438 0.9975 3614955 ACon1_001424 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC3OC(CO)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H07 compound treatment 1.2454 1.37 0.94 0.5962 0.646 0.6 0.630952381 0.64415394163097 0.646530900080096 1.2591 0.9797 3614956 ACon1_001425 C[C@H]1OC(=O)[C@@]2(C(=C)[C@]3(C)C[C@@H]4C(=C)[C@]5(CC[C@]42C)C=CC(=O)OC5(C)C)[C@@]1(O)C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H08 compound treatment -1.0966 -0.972 -0.74 -0.2722 -0.222 -0.21 -0.424657534 -0.41145597336903 -0.412974265331766 -0.7853 -0.8991 3614960 ACon1_001426 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H09 compound treatment -1.9536 -1.83 -1.4 -1.6676 -1.62 -1.5 -0.907407407 -0.89420584636903 -0.897505508149262 -2.1886 -0.9791 3614965 ACon1_001427 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H]1O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]%11OC[C@H](O)[C@H](O)[C@H]%11O)[C@H]%10O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H10 compound treatment -0.6805 -0.556 -0.42 -0.0347 0.0156 0.01 0.06 0.0732015606309696 0.0734716778448618 -0.1941 -0.4507 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H11 compound treatment -1.375 -1.25 -0.95 -0.5514 -0.501 -0.46 -0.326388889 -0.31318732836903 -0.314343004393369 -1.0002 -0.9039 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H12 compound treatment 0.9084 1.03 0.79 1.3913 1.44 1.13 1.181102362 1.19430392263097 1.10314303860497 1.7416 0.9885 3614974 ACon1_001430 C[C@@H]1CCC2C(C)(C)[C@H](OC(=O)C)[C@@H](O)C[C@]2(C)C31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H13 compound treatment -0.7119 -0.587 -0.45 -0.2515 -0.201 -0.19 -0.39869281 -0.38549124936903 -0.386913730274654 -0.5897 -0.9501 3559258 ACon1_001431 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1OC%11OCC(O)(CO)C%11O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H14 compound treatment -1.0991 -0.974 -0.74 0.0329 0.0832 0.08 0.074766355 0.0879679156309696 0.0882925213917939 -0.3339 -0.4435 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H15 compound treatment 0.0476 0.172 0.13 -0.949 -0.899 -0.83 0.21875 0.23195156063097 0.232807472837971 -0.2702 -0.3091 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H16 compound treatment -1.6604 -1.54 -1.17 -0.6779 -0.628 -0.58 -0.575539568 -0.56233800736903 -0.564413061158962 -1.338 -0.9392 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H17 compound treatment -1.2071 -1.08 -0.83 -1.5313 -1.48 -1.37 -0.741007194 -0.72780563336903 -0.730491270509088 -1.6904 -0.9606 3614982 ACon1_001435 CC1OC(OC2C(O)C(OC3OC(C)C(OC(=O)C)C(O)C3O)C(CO)OC2OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](OC9OC(CO)C(OC%10OC(CO)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H18 compound treatment -1.0833 -0.959 -0.73 -0.7803 -0.73 -0.68 -0.721893491 -0.70869193036903 -0.711307037042838 -1.2233 -0.9995 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H19 mock treatment -0.5235 -0.399 -0.3 0.2052 0.256 0.24 -0.262411348 -0.24920978736903 -0.250129383247295 -0.1835 -0.3994 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H20 mock treatment -0.2 -0.0754 -0.06 0.0784 0.129 0.12 -0.17989418 -0.16669261936903 -0.167307723002508 -0.061 -0.286 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H21 compound treatment -1.4492 -1.32 -1.01 0.0501 0.1 0.09 -1.181818182 -1.16861662136903 -1.17292887186139 -1.2071 -0.7782 3614988 ACon1_001437 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C3=O)c5ccc(O)c(O)c45)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H22 compound treatment -0.3671 -0.242 -0.19 -1.2583 -1.21 -1.12 -0.95 -0.93679843936903 -0.940255269827831 -1.2955 -0.8795 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H23 compound treatment -0.0683 0.0563 0.04 -0.0296 0.0207 0.02 0.227467811 0.24066937163097 0.241557452972047 0.1753 0.7125 3614994 ACon1_001439 CC1OC(O[C@H]2[C@@H](O)C[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]5(C)[C@]4(C)C[C@@H](O)C3[C@]2(C)CO)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 H24 compound treatment -0.6824 -0.558 -0.43 -0.2712 -0.221 -0.2 -0.571428571 -0.55822701036903 -0.56028689438599 -0.6873 -0.938 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I01 compound treatment 0.933 1.06 0.81 0.6199 0.67 0.62 0.658064516 0.67126607663097 0.673743080137957 1.2132 0.9938 3552717 ACon1_001441 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I02 compound treatment -1.2026 -1.08 -0.82 -0.6842 -0.634 -0.59 -0.084577114 -0.0713755533690304 -0.0716389325299372 -0.8552 -0.8441 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I03 compound treatment -1.1279 -1.0 -0.77 -0.908 -0.858 -0.79 -0.115107914 -0.10190635336903 -0.102282392623012 -0.9596 -0.8662 3559083 ACon1_001443 OCC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I04 compound treatment -0.7234 -0.599 -0.46 -0.2206 -0.17 -0.16 -0.553846154 -0.54064459336903 -0.542639597437358 -0.6681 -0.9194 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I05 mock treatment -0.6091 -0.484 -0.37 0.0988 0.149 0.14 0.080357143 0.0935587036309696 0.0939039396634029 -0.0795 -0.1961 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I06 mock treatment -0.4846 -0.36 -0.27 -0.6725 -0.622 -0.58 -0.639423077 -0.62622151636903 -0.628532303322518 -0.8541 -0.9535 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I07 compound treatment 1.7268 1.85 1.05 1.44 1.49 1.14 1.563492063 1.57669362363097 1.24814094012809 1.9859 0.9975 3558957 ACon1_001445 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)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I08 compound treatment -4.0641 -3.94 -3.01 -3.7545 -3.7 -3.43 -3.262886598 -3.24968503736903 -3.26167652854429 -5.5991 -0.9986 3557372 ACon1_001446 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@]54OO[C@@]23C=C5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I09 compound treatment 2.3766 2.5 1.16 2.042 2.09 1.3 1.966216216 1.97941777663097 1.36368560186049 2.2056 0.9977 3615002 ACon1_001447 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)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](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)O[C@@]%101CC[C@@](C)(CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O%10 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I10 compound treatment -1.3006 -1.18 -0.9 -0.8615 -0.811 -0.75 -0.90625 -0.89304843936903 -0.896343830262801 -1.4693 -0.9967 3558208 ACon1_001448 COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@@H]3C4O[C@]4(CO)C5C3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H]2OC(=O)C)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I11 compound treatment -1.0633 -0.939 -0.72 -0.968 -0.918 -0.85 -0.095238095 -0.0820365343690304 -0.0823392530530328 -0.9517 -0.854 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I12 compound treatment 1.1711 1.3 0.91 0.0175 0.0679 0.06 -0.033613445 -0.0204118843690304 -0.0204872051858071 0.5521 0.6025 3557701 ACon1_001450 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](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I13 compound treatment -1.1559 -1.03 -0.79 -0.9479 -0.898 -0.83 -0.636363636 -0.62316207536903 -0.62546157284082 -1.2953 -0.9931 3552066 ACon1_001451 C/C=C/C=C/C(=C/1\[C@@H]2[C@@H]([C@@H](C(=O)\C=C\C=C\C)[C@](C)(C1=O)C(=O)C2(C)O)[C@]3(C)OC(=O)C(=C3O)C)/O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I14 compound treatment -1.0061 -0.881 -0.67 -0.3028 -0.253 -0.23 -0.475524476 -0.46232291536903 -0.464028908748701 -0.7913 -0.9309 3558037 ACon1_001452 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c3c(O)cccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I15 compound treatment 0.3709 0.496 0.38 -0.1049 -0.0546 -0.05 0.593333333 0.60653489363097 0.608773036017331 0.5406 0.7525 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I16 compound treatment -1.2044 -1.08 -0.82 -0.7515 -0.701 -0.65 -0.792307692 -0.77910613136903 -0.781981069768126 -1.3021 -0.9951 3557495 ACon1_001454 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I17 compound treatment -2.9149 -2.79 -2.13 -2.7455 -2.7 -2.5 -2.233480176 -2.22027861536903 -2.22847154825842 -3.9568 -0.9977 3555348 ACon1_001455 COc1nc(C/C=C(\C)/C\C=C\C(=C\[C@@H](C)[C@@H](O)\C(=C\C)\C)\C)c(C)c(O)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I18 compound treatment -0.3005 -0.176 -0.13 -0.256 -0.206 -0.19 0.191977077 0.20517863763097 0.2059357564884 -0.0685 -0.2204 3559191 ACon1_001456 CC(C)C[C@@](O)([C@H](O)C(=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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I19 compound treatment -0.0538 0.0709 0.05 0.2 0.25 0.23 -0.2734375 -0.26023593936903 -0.261196222268617 0.0142 0.0403 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I20 compound treatment -1.7622 -1.64 -1.25 -1.1695 -1.12 -1.04 -3.142857143 -3.12965558236903 -3.14120415918986 -3.1334 -0.8862 3559208 ACon1_001458 COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4C(=O)O)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I21 mock treatment 0.1757 0.3 0.23 -0.4118 -0.361 -0.33 0.316901408 0.33010296863097 0.331321064166305 0.1304 0.2489 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I22 mock treatment -0.9167 -0.792 -0.6 -0.4242 -0.374 -0.35 -0.208333333 -0.19513177236903 -0.195851817819426 -0.6619 -0.9148 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I23 compound treatment -1.6439 -1.52 -1.16 -1.4926 -1.44 -1.34 -1.226027397 -1.21282583636903 -1.21730122095144 -2.1433 -0.9982 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 I24 compound treatment -0.4896 -0.365 -0.28 -1.2743 -1.22 -1.13 -1.084033613 -1.07083205236903 -1.07478347318628 -1.4357 -0.9049 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J01 compound treatment -1.0366 -0.912 -0.7 0.0062 0.0565 0.05 -0.382550336 -0.36934877536903 -0.370711689783658 -0.5856 -0.741 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J02 compound treatment -3.413 -3.29 -2.51 -3.2448 -3.19 -2.96 -1.7 -1.68679843936903 -1.69302280522835 -4.134 -0.9768 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J03 compound treatment -0.9755 -0.851 -0.65 -1.2186 -1.17 -1.08 -0.666666667 -0.65346510636903 -0.655876423455534 -1.3781 -0.9692 3559779 ACon1_001463 C[C@H]1[C@@H](O)[C@H](O)C[C@]2(C)CC[C@H](C=C12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J04 compound treatment -0.0532 0.0715 0.05 0.3424 0.393 0.36 0.5 0.51320156063097 0.515095298613164 0.5388 0.8514 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J05 mock treatment -0.6879 -0.563 -0.43 -0.8188 -0.768 -0.71 -0.066666667 -0.0534651063690304 -0.0536623951351218 -0.69 -0.8282 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J06 mock treatment -0.5864 -0.462 -0.35 -0.1126 -0.0623 -0.06 0.548022599 0.56122415963097 0.563295103270173 0.0885 0.1327 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J07 compound treatment -0.4828 -0.358 -0.27 0.1543 0.205 0.19 0.413793103 0.42699466363097 0.428570294094209 0.1991 0.367 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J08 compound treatment 0.1407 0.265 0.2 0.2488 0.299 0.28 0.675 0.68820156063097 0.690741056873284 0.6756 0.876 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J09 compound treatment -2.6839 -2.56 -1.95 -0.9507 -0.9 -0.83 -3.453781513 -3.44057995236903 -3.45327585479101 -3.6027 -0.8887 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J10 compound treatment 0.4936 0.618 0.47 1.0347 1.09 0.99 0.74 0.75320156063097 0.755980909941328 1.2794 0.9615 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J11 compound treatment -1.6187 -1.49 -1.14 -1.3596 -1.31 -1.21 -1.411184211 -1.39798265036903 -1.40314127233463 -2.1683 -0.9961 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J12 compound treatment 0.4904 0.615 0.47 -0.2151 -0.165 -0.15 -0.075268817 -0.0620672563690304 -0.0622962874746492 0.147 0.2954 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J13 compound treatment -2.6 -2.48 -1.89 -2.8618 -2.81 -2.6 -1.743589744 -1.73038818336903 -1.73677339744117 -3.5964 -0.9838 3615027 ACon1_001471 C[C@H]1[C@H]2OC3=C(C(=O)OC3(C)O)C(=O)[C@]1(C)[C@H]4CCCC[C@]4(O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J14 compound treatment -3.7112 -3.59 -2.74 -3.3217 -3.27 -3.03 -2.194805195 -2.18160363436903 -2.18965385475304 -4.5933 -0.9915 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J15 compound treatment -0.2141 -0.0894 -0.07 -2.1962 -2.15 -1.99 0.39375 0.40695156063097 0.408453231098091 -0.9508 -0.4684 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J16 compound treatment -1.2353 -1.11 -0.85 -0.5723 -0.522 -0.48 -0.625954198 -0.61275263736903 -0.615013723523267 -1.1235 -0.9741 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J17 compound treatment -3.2971 -3.17 -2.42 -2.162 -2.11 -1.96 -2.378205128 -2.36500356736903 -2.37373054216241 -3.8971 -0.9957 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J18 compound treatment 1.6355 1.76 1.03 1.069 1.12 1.0 1.289156627 1.30235818763097 1.14858678124947 1.8381 0.9982 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J19 compound treatment -2.6519 -2.53 -1.93 -2.0099 -1.96 -1.81 -0.846994536 -0.83379297536903 -0.836869710803743 -2.6442 -0.9522 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J20 compound treatment 0.3271 0.452 0.34 0.8426 0.893 0.83 1.094262295 1.10746385563097 1.06351848495776 1.2904 0.928 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J21 mock treatment -1.1064 -0.982 -0.75 -0.3147 -0.264 -0.24 -0.459016393 -0.44581483236903 -0.447459910143238 -0.8322 -0.9183 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J22 mock treatment -1.275 -1.15 -0.88 -0.7589 -0.709 -0.66 -0.323741007 -0.31053944636903 -0.311685351583807 -1.0656 -0.9352 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J23 compound treatment 0.1358 0.26 0.2 0.11 0.16 0.15 0.080152672 0.0933542326309696 0.0936987141557617 0.2546 0.9599 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 J24 compound treatment -0.129 -0.00439 0.0 -0.7548 -0.705 -0.65 -0.484076433 -0.47087487236903 -0.472612422873689 -0.6514 -0.8087 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K01 compound treatment -1.3271 -1.2 -0.92 -0.3805 -0.33 -0.31 -0.94972067 -0.93651910936903 -0.939974909086947 -1.249 -0.9261 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K02 compound treatment -0.79 -0.665 -0.51 0.4867 0.537 0.5 -1.076142132 -1.06294057136903 -1.06686287224891 -0.622 -0.4852 3559087 ACon1_001482 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]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K03 compound treatment -0.6367 -0.512 -0.39 -5.0272 -4.98 -4.61 0.053030303 0.0662318636309696 0.0664762623339573 -2.8479 -0.6157 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K04 compound treatment -1.1099 -0.985 -0.75 -0.1489 -0.0986 -0.09 -0.157534247 -0.14433268636903 -0.144865280794334 -0.5705 -0.7398 3558370 ACon1_001484 CC(=O)OCC1=C[C@H](O)[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K05 compound treatment -3.2024 -3.08 -2.35 -2.4739 -2.42 -2.24 -3.543478261 -3.53027670036903 -3.54330358802487 -4.6974 -0.9772 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K06 compound treatment -1.1182 -0.994 -0.76 -1.7418 -1.69 -1.57 -0.9 -0.88679843936903 -0.890070767467797 -1.8559 -0.9495 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K07 mock treatment -1.1531 -1.03 -0.78 -0.8835 -0.833 -0.77 -0.273542601 -0.26034104036903 -0.261301711096268 -1.0494 -0.9278 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K08 mock treatment -1.0607 -0.936 -0.71 -0.5954 -0.545 -0.5 -0.130136986 -0.11693542536903 -0.117366922608074 -0.7716 -0.8743 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K09 compound treatment -1.9511 -1.83 -1.39 -0.5769 -0.527 -0.49 -0.247619048 -0.23441748736903 -0.235282498962088 -1.2221 -0.8173 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K10 compound treatment -0.8416 -0.717 -0.55 -0.4941 -0.444 -0.41 -0.163636364 -0.15043480336903 -0.150989914894088 -0.6403 -0.9138 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K11 compound treatment -1.1517 -1.03 -0.78 -0.2195 -0.169 -0.16 -0.007407407 0.0057941536309696 0.00581553433135591 -0.5396 -0.6751 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K12 compound treatment -0.8442 -0.72 -0.55 -0.9375 -0.887 -0.82 -0.751879699 -0.73867813836903 -0.741403895565727 -1.2193 -0.9871 3557313 ACon1_001490 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(c[nH]c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K13 compound treatment -0.2009 -0.0762 -0.06 -0.2479 -0.198 -0.18 -0.080645161 -0.0674436003690304 -0.0676924704377763 -0.1783 -0.8758 3555009 ACon1_001491 COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](O)c3c(c4c5[C@H](O)[C@H](C)OCc5c(O)c6c(OC)cc(OC)cc46)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K14 compound treatment -0.0438 0.0808 0.06 0.4072 0.458 0.42 0.226415094 0.23961665463097 0.240500851396628 0.4191 0.8534 3559158 ACon1_001492 Cc1ccc2C(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K15 mock treatment -0.1843 -0.0597 -0.05 0.1616 0.212 0.2 0.093023256 0.10622481663097 0.106616791218222 0.1486 0.6518 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K16 mock treatment -0.4657 -0.341 -0.26 -0.08 -0.0297 -0.03 -0.027972028 -0.0147704673690304 -0.0148249710907983 -0.1747 -0.6664 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K17 compound treatment -1.6995 -1.57 -1.2 -1.5238 -1.47 -1.36 -1.202702703 -1.18950114236903 -1.19389045772964 -2.1709 -0.998 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K18 compound treatment -1.5413 -1.42 -1.08 -1.1159 -1.07 -0.99 -1.368055556 -1.35485399536903 -1.35985347056198 -1.9789 -0.9905 3559193 ACon1_001494 CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OCc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K19 compound treatment -1.9375 -1.81 -1.38 -1.2169 -1.17 -1.08 -1.01459854 -1.00139697936903 -1.00509218148953 -2.0026 -0.9901 3557988 ACon1_001495 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K20 compound treatment -0.6759 -0.551 -0.42 -0.2353 -0.185 -0.17 -0.223728814 -0.21052725336903 -0.211304108870993 -0.4637 -0.9258 3557832 ACon1_001496 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K21 compound treatment -2.0383 -1.91 -1.46 -1.1974 -1.15 -1.06 -0.301775148 -0.28857358736903 -0.289638437527293 -1.6235 -0.8878 3557515 ACon1_001497 OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K22 compound treatment -1.9753 -1.85 -1.41 -1.8685 -1.82 -1.68 -2.176029963 -2.16282840236903 -2.17080934126076 -3.0407 -0.9844 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K23 mock treatment -0.6443 -0.52 -0.4 -0.0328 0.0175 0.02 -0.283870968 -0.27066940736903 -0.271668190258004 -0.3764 -0.7827 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 K24 mock treatment -1.9127 -1.79 -1.36 -1.7478 -1.7 -1.57 -1.154471545 -1.14126998436903 -1.14548132448008 -2.3566 -0.9919 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L01 compound treatment -1.0423 -0.918 -0.7 0.4483 0.499 0.46 -0.37628866 -0.36308709936903 -0.364426907903662 -0.3481 -0.3807 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L02 compound treatment -3.8982 -3.77 -2.88 -1.8586 -1.81 -1.67 -2.352459016 -2.33925745536903 -2.3478894257939 -3.9848 -0.9778 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L03 compound treatment -2.325 -2.2 -1.68 -1.3827 -1.33 -1.23 -0.84 -0.82679843936903 -0.829849364635756 -2.1609 -0.9635 3559801 ACon1_001501 C[C@@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L04 compound treatment -2.9708 -2.85 -2.17 -1.5189 -1.47 -1.36 -1.544217687 -1.53101612636903 -1.53666564814034 -2.9263 -0.9794 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L05 compound treatment -1.7486 -1.62 -1.24 -0.914 -0.864 -0.8 -0.598870056 -0.58566849536903 -0.587829639760897 -1.5166 -0.9552 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L06 compound treatment -1.0058 -0.881 -0.67 -0.869 -0.819 -0.76 -0.85 -0.83679843936903 -0.839886265107763 -1.3108 -0.9959 3615066 ACon1_001504 CCCC1=C(/C=C/C(=O)O)C(=O)C(O1)C(C)(C)C2OC(=C(/C=C/C(=O)O)C2=O)CCC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L07 mock treatment -0.1963 -0.0716 -0.05 -0.5049 -0.455 -0.42 -0.193103448 -0.17990188736903 -0.180565733824915 -0.3788 -0.8213 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L08 mock treatment -0.5455 -0.421 -0.32 -0.1448 -0.0945 -0.09 -0.275362319 -0.26216075836903 -0.26312814394158 -0.3878 -0.9141 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L09 compound treatment -0.7349 -0.61 -0.47 0.013 0.0634 0.06 0.335616438 0.34881799863097 0.350105153510367 -0.0329 -0.0561 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L10 compound treatment 0.061 0.186 0.14 -0.0403 0.01 0.01 1.311258278 1.32445983863097 1.15740248163089 0.7554 0.6478 3615071 ACon1_001506 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)OC[C@@H]3[C@H](C)[C@H](C[C@H]3C(CO)CO)OC(=O)CC4\C(=C\C)\C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L11 compound treatment -2.677 -2.55 -1.95 -2.1033 -2.05 -1.9 -1.739316239 -1.72611467836903 -1.73248412300601 -3.2223 -0.9988 3615072 ACon1_001507 CC1CC(=O)[C@]2(C)CC[C@]3(C)C(=C(O)C(O)C4[C@@]5(C)CC[C@H](O)C(C)(C5CC[C@]43C)C(=O)O)C2C1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L12 compound treatment -0.7784 -0.654 -0.5 -0.2349 -0.185 -0.17 -0.508474576 -0.49527301536903 -0.497100596172968 -0.6737 -0.9296 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L13 compound treatment -3.3845 -3.26 -2.49 -2.9978 -2.95 -2.73 -4.262962963 -4.24976140236903 -4.26544322253543 -5.4746 -0.9703 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L14 compound treatment -2.1131 -1.99 -1.52 -0.0544 -0.00407 0.0 -0.528301887 -0.51510032636903 -0.517001070886421 -1.1767 -0.7341 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L15 mock treatment -2.1437 -2.02 -1.54 -0.2873 -0.237 -0.22 -0.450381679 -0.43718011836903 -0.438793333641014 -1.2696 -0.7852 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L16 mock treatment -1.0 -0.875 -0.67 -0.096 -0.0457 -0.04 0.01754386 0.0307454206309696 0.0308588726843028 -0.3923 -0.5855 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L17 compound treatment -1.4333 -1.31 -1.0 -0.9952 -0.945 -0.87 -1.0625 -1.04929843936903 -1.05317040013791 -1.6898 -0.9971 3615082 ACon1_001511 C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]5(O[C@@]6(O)[C@H]7C[C@@H](O)[C@H]5[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O)[C@@]7(C)CC[C@@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L18 compound treatment 1.55 1.67 1.01 0.6319 0.682 0.63 1.340425532 1.35362709263097 1.16880358790946 1.6244 0.9723 3615084 ACon1_001512 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](OC(=O)C)C32)[C@@H]61 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L19 compound treatment 0.3319 0.457 0.35 0.4253 0.476 0.44 0.389261745 0.40246330563097 0.403948414225292 0.6886 0.9955 3615086 ACon1_001513 CC(C)C1NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(NC(=O)C(NC1=O)C(C)c4ccccc4)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L20 compound treatment -2.1455 -2.02 -1.54 -2.1446 -2.09 -1.94 -1.545454545 -1.53225298436903 -1.53790707020474 -2.8978 -0.9937 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L21 compound treatment -0.9091 -0.784 -0.6 -0.435 -0.385 -0.36 -0.639053254 -0.62585169336903 -0.628161115658192 -0.9139 -0.9744 3615088 ACon1_001515 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O[C@@H]%11O[C@@H](CO)[C@H](O)[C@H]%11O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L22 compound treatment -1.863 -1.74 -1.33 -1.4533 -1.4 -1.3 -0.452702703 -0.43950114236903 -0.441122922329128 -1.7706 -0.9278 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L23 mock treatment -3.0226 -2.9 -2.21 -2.0549 -2.0 -1.86 -2.263513514 -2.25031195336903 -2.25861571069323 -3.6524 -0.9964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 L24 mock treatment -0.5 -0.375 -0.29 0.1141 0.164 0.15 -0.135294118 -0.12209255736903 -0.122543084668575 -0.1482 -0.4275 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M01 compound treatment -4.1031 -3.98 -3.04 -1.753 -1.7 -1.58 -2.388888889 -2.37568732836903 -2.38445372674478 -4.0397 -0.9688 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M02 compound treatment -1.7256 -1.6 -1.22 -0.5903 -0.54 -0.5 -0.492857143 -0.47965558236903 -0.481425534108045 -1.272 -0.9053 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M03 compound treatment -0.6105 -0.486 -0.37 -0.3825 -0.332 -0.31 0.028901734 0.0421032946309696 0.0422586577754623 -0.3672 -0.7594 3559053 ACon1_001519 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](O)[C@H]1OC(=O)/C=C/c6ccccc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M04 compound treatment -1.4229 -1.3 -0.99 -0.6433 -0.593 -0.55 -0.896825397 -0.88362383636903 -0.886884450032884 -1.401 -0.9739 3559037 ACon1_001520 COc1cc(ccc1O)C(=O)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M05 compound treatment 0.5762 0.701 0.53 0.363 0.413 0.38 1.082706767 1.09590832763097 1.05801735340281 1.1406 0.9156 3554112 ACon1_001521 CCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)C(C)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M06 compound treatment -0.4859 -0.361 -0.28 -0.537 -0.487 -0.45 0.289215686 0.30241724663097 0.30353318054534 -0.2441 -0.4006 3559185 ACon1_001522 C[C@]12C[C@H](OC(=O)C2CC[C@]3(C)[C@H]1[C@@H]4OC(=O)[C@@]3(O)C=C4)c5ccoc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M07 compound treatment -0.3364 -0.212 -0.16 -0.0106 0.0397 0.04 -0.177777778 -0.16457621736903 -0.165183511379233 -0.1674 -0.7155 3559057 ACon1_001523 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M08 compound treatment -0.0109 0.114 0.09 -0.345 -0.295 -0.27 -0.288135593 -0.27493403236903 -0.275948551925547 -0.2667 -0.6707 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M09 mock treatment -0.0068 0.118 0.09 -0.5159 -0.466 -0.43 0.136054422 0.14925598263097 0.149806744251863 -0.1105 -0.2375 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M10 mock treatment -0.543 -0.418 -0.32 -0.1186 -0.0683 -0.06 -0.513888889 -0.50068732836903 -0.502534888243498 -0.511 -0.8534 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M11 compound treatment -2.887 -2.76 -2.11 -2.8798 -2.83 -2.62 -3.443786982 -3.43058542136903 -3.44324444349987 -4.7176 -0.9802 3553353 ACon1_001525 CC(=O)OC/1C\C=C(/C)\CC(OC(=O)/C(=C\CO)/C)C2C(OC(=O)C2=C)\C=C1/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M12 compound treatment 1.918 2.04 1.09 1.2101 1.26 1.06 1.008196721 1.02139828163097 1.02115030587168 1.8293 0.9997 3558922 ACon1_001526 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)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M13 mock treatment -0.9447 -0.82 -0.63 -0.307 -0.257 -0.24 -0.397435897 -0.38423433636903 -0.385652179206356 -0.7212 -0.9335 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M14 mock treatment -0.2767 -0.152 -0.12 -0.0974 -0.0471 -0.04 -0.24852071 -0.23531914936903 -0.236187488137427 -0.2285 -0.8567 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M15 compound treatment 0.84 0.965 0.74 0.6409 0.691 0.64 0.602484472 0.61568603263097 0.617957943152181 1.1513 0.997 3554846 ACon1_001527 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M16 compound treatment -1.1414 -1.02 -0.78 -0.3291 -0.279 -0.26 -0.736434109 -0.72323254836903 -0.725901310609585 -1.0161 -0.9293 3558380 ACon1_001528 COc1cc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC4OC(C)C(O)C(O)C4O)C2O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M17 compound treatment -1.4545 -1.33 -1.01 -1.6971 -1.65 -1.52 -0.038461538 -0.0252599773690304 -0.0253531878778104 -1.481 -0.8084 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M18 compound treatment -0.8148 -0.69 -0.53 -0.9769 -0.927 -0.86 -0.680203046 -0.66700148536903 -0.66946275233297 -1.1859 -0.9809 3557627 ACon1_001530 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M19 compound treatment 0.1343 0.259 0.2 -0.0372 0.0131 0.01 0.320610687 0.33381224763097 0.335044030580895 0.3145 0.8082 3552018 ACon1_001531 C/C=C(/C)\C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C3[C@@](O)(CC[C@@]31C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M20 compound treatment -0.8125 -0.688 -0.52 -0.7677 -0.717 -0.66 -0.291666667 -0.27846510636903 -0.279492655755276 -0.848 -0.9511 3558024 ACon1_001532 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](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M21 compound treatment -0.1667 -0.042 -0.03 -1.0432 -0.993 -0.92 0.145695364 0.15889692463097 0.159483261782902 -0.4572 -0.4897 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M22 compound treatment -0.0877 0.0369 0.03 -0.619 -0.569 -0.53 -0.643835616 -0.630634055369031 -0.632961124799702 -0.6532 -0.7929 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M23 compound treatment -0.312 -0.187 -0.14 -1.1699 -1.12 -1.04 -0.611510791 -0.598309230369031 -0.600517019669699 -1.0278 -0.8518 3559039 ACon1_001535 COc1cc(/C=C/C(=O)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)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 M24 compound treatment -0.6723 -0.548 -0.42 -0.9333 -0.883 -0.82 -0.403100775 -0.38989921436903 -0.391337960873563 -0.9393 -0.941 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N01 compound treatment -0.9856 -0.861 -0.66 -0.9935 -0.943 -0.87 -0.434210526 -0.42100896536903 -0.422562508323154 -1.1275 -0.9623 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N02 compound treatment -4.0729 -3.95 -3.01 -3.7914 -3.74 -3.46 -1.615819209 -1.60261764836903 -1.60853138313616 -4.6682 -0.9596 3615103 ACon1_001538 CC1CC(O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N03 compound treatment -1.1788 -1.05 -0.8 -1.8165 -1.77 -1.64 -1.313609467 -1.30040790636903 -1.30520647292368 -2.1622 -0.9645 3559788 ACon1_001539 CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)[C@@H]([C@H]21)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N04 compound treatment 0.0412 0.166 0.13 0.1923 0.243 0.22 0.666666667 0.67986822763097 0.682376973481175 0.5967 0.818 3615108 ACon1_001540 CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N05 compound treatment -1.4 -1.28 -0.97 -0.4906 -0.44 -0.41 -0.591240876 -0.57803931536903 -0.580172307726594 -1.1322 -0.9403 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N06 compound treatment -2.3929 -2.27 -1.73 -1.4605 -1.41 -1.31 -1.540425532 -1.52722397136903 -1.5328594999094 -2.6382 -0.9936 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N07 compound treatment -1.5398 -1.42 -1.08 -1.1787 -1.13 -1.04 -0.217142857 -0.20394129636903 -0.204693849378801 -1.3449 -0.8868 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N08 compound treatment 0.1528 0.277 0.21 0.7488 0.799 0.74 0.737012987 0.75021454763097 0.752982874722369 0.9842 0.9141 3559245 ACon1_001544 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N09 mock treatment -0.2923 -0.168 -0.13 -1.1365 -1.09 -1.01 -0.03164557 -0.0184440093690304 -0.018512068634172 -0.6653 -0.656 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N10 mock treatment -1.1392 -1.01 -0.77 -0.4545 -0.404 -0.37 0.033557047 0.0467586076309696 0.0469311491001662 -0.636 -0.7385 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N11 compound treatment -0.2205 -0.0958 -0.07 0.0608 0.111 0.1 -0.065989848 -0.0527882873690304 -0.0529830786410655 -0.0134 -0.098 3615116 ACon1_001545 COC(/C=C/CC\C=C\C(=O)O)C(O)C(C)C(O)/C(=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N12 compound treatment -1.1186 -0.994 -0.76 -0.8457 -0.795 -0.74 -0.587628866 -0.57442730536903 -0.576546969239205 -1.196 -0.9932 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N13 mock treatment -1.0305 -0.906 -0.69 -0.1006 -0.0503 -0.05 -0.071428571 -0.0582270103690304 -0.058441870785647 -0.4597 -0.6612 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N14 mock treatment -0.2917 -0.167 -0.13 -0.2826 -0.232 -0.22 -0.005464481 0.0077370796309696 0.00776562982000335 -0.1933 -0.7728 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N15 compound treatment -0.9482 -0.824 -0.63 -1.2241 -1.17 -1.09 -0.968992248 -0.95579068736903 -0.959317600119398 -1.5442 -0.9773 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N16 compound treatment -0.8832 -0.759 -0.58 0.4797 0.53 0.49 0.615131579 0.62833313963097 0.630651718573963 0.3132 0.3174 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N17 compound treatment -3.3196 -3.19 -2.44 -3.1754 -3.13 -2.89 -2.859060403 -2.84585884236903 -2.85636019582386 -4.7275 -0.9971 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N18 compound treatment -0.9317 -0.807 -0.62 -0.3458 -0.295 -0.27 -0.54375 -0.53054843936903 -0.532506188152553 -0.821 -0.9558 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N19 compound treatment -2.8472 -2.72 -2.08 -1.9267 -1.88 -1.74 -0.846560847 -0.83335928636903 -0.836434421470862 -2.6855 -0.9474 3615132 ACon1_001551 COc1ccc2C[C@@H]3[C@H](COC3=O)[C@H](OC(=O)/C(=C\C)/C)c4cc(OC)c(OC)cc4-c2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N20 compound treatment -0.2491 -0.124 -0.09 0.3962 0.446 0.41 0.265625 0.27882656063097 0.279855443800503 0.3454 0.6797 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N21 compound treatment -0.2049 -0.0802 -0.06 -0.1554 -0.105 -0.1 -0.287958115 -0.27475655436903 -0.27577041902335 -0.2507 -0.8392 3615138 ACon1_001553 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N22 compound treatment -1.2414 -1.12 -0.85 -1.1366 -1.09 -1.01 -1.709183673 -1.69598211236903 -1.70224036641519 -2.0555 -0.9547 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N23 compound treatment -0.2957 -0.171 -0.13 -0.6632 -0.613 -0.57 -0.516587678 -0.50338611736903 -0.505243635902292 -0.6947 -0.9011 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 N24 compound treatment 2.3585 2.48 1.16 0.8537 0.904 0.84 0.64628821 0.65948977063097 0.661923319012968 1.5327 0.9743 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O01 compound treatment -2.5726 -2.45 -1.87 -1.3715 -1.32 -1.22 -1.231638418 -1.21843685736903 -1.22293294688378 -2.4909 -0.9784 3559328 ACon1_001557 CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(=C(C)C)C[C@H]3[C@]2(C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O02 compound treatment 0.8565 0.981 0.75 1.3188 1.37 1.1 0.717105263 0.73030682363097 0.733001690281151 1.4907 0.9811 3559070 ACon1_001558 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]5(C)[C@H](CCC=C5C)[C@@]1(C)CC[C@](C)(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O03 compound treatment -0.7363 -0.612 -0.47 -0.239 -0.189 -0.17 -0.157480315 -0.14427875436903 -0.144811149782708 -0.4539 -0.8747 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O04 compound treatment 0.0313 0.156 0.12 0.1223 0.173 0.16 0.511111111 0.52431267163097 0.526247410137206 0.4648 0.826 3559095 ACon1_001560 C/C=C(/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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O05 compound treatment 0.4629 0.588 0.45 0.1026 0.153 0.14 0.589473684 0.60267524463097 0.604899144730343 0.6898 0.9004 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O06 compound treatment -1.7331 -1.61 -1.23 -0.2682 -0.218 -0.2 -1.338028169 -1.32482660836903 -1.32971528108664 -1.5928 -0.8748 3559222 ACon1_001562 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O07 compound treatment -0.5487 -0.424 -0.32 -1.2338 -1.18 -1.1 0.038251366 0.0514529266309696 0.0516427903588513 -0.7897 -0.6904 3557351 ACon1_001563 C[C@@H](OC(=O)C)[C@@H]1[C@]23O[C@@]3([C@H](O)c4c(O)c(ccc4C2=O)c5ccc6C(=O)[C@@]78O[C@@]8([C@H](O)c6c5O)C(=O)C[C@](C)(O)[C@@H]7[C@@H](C)OC(=O)C)C(=O)C[C@]1(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O08 compound treatment -0.6024 -0.478 -0.36 -0.6994 -0.649 -0.6 -0.546052632 -0.53285107136903 -0.534817316973318 -0.8662 -0.9807 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O09 compound treatment 2.1508 2.28 1.13 1.3613 1.41 1.12 1.417808219 1.43100977963097 1.1978334608227 1.985 0.9995 3615151 ACon1_001565 C[C@@H]1C2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[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)O[C@@]91CC[C@@](C)(CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)O9 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O10 compound treatment -1.8883 -1.76 -1.35 -0.3966 -0.346 -0.32 -0.423529412 -0.41032785136903 -0.411841980508338 -1.1999 -0.8313 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O11 mock treatment -1.2552 -1.13 -0.86 -0.1613 -0.111 -0.1 -0.165467626 -0.15226606536903 -0.152827934337305 -0.6456 -0.7319 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O12 mock treatment -0.7107 -0.586 -0.45 -0.395 -0.345 -0.32 -0.711111111 -0.69790955036903 -0.700484869551702 -0.8469 -0.9513 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O13 compound treatment -1.8282 -1.7 -1.3 -0.371 -0.321 -0.3 -0.938888889 -0.92568732836903 -0.929103158303789 -1.4584 -0.8973 3554512 ACon1_001567 CO[C@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@H](C)/C=C(\C)/C=C(\OC)/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)\C=C\[C@H](C)[C@H](O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O14 compound treatment -1.5563 -1.43 -1.09 -0.6302 -0.58 -0.54 -0.768844221 -0.75564266036903 -0.758431017452644 -1.3786 -0.9612 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O15 compound treatment -0.6628 -0.538 -0.41 -0.2563 -0.206 -0.19 -0.302325581 -0.28912402036903 -0.290190901651044 -0.5148 -0.9571 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O16 compound treatment -0.2101 -0.0855 -0.07 -0.0879 -0.0376 -0.03 0.119205298 0.13240685863097 0.132895446189012 0.019 0.1247 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O17 compound treatment 0.6466 0.771 0.59 -0.8848 -0.834 -0.77 0.885167464 0.89836902463097 0.901684048735492 0.4143 0.3126 3553815 ACon1_001571 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(O)[C@@H](C)C(=O)[C@@](C)(O)C(O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O18 compound treatment 0.2632 0.388 0.3 -0.078 -0.0277 -0.03 0.461538462 0.47474002263097 0.476491835722533 0.4311 0.7678 3558879 ACon1_001572 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]21)/CO)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O19 compound treatment -1.3245 -1.2 -0.92 -0.794 -0.744 -0.69 -0.559748428 -0.54654686736903 -0.548563651107009 -1.2429 -0.9785 3554106 ACon1_001573 CCC(C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@@H]5C[C@H]4OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O20 compound treatment -0.819 -0.694 -0.53 -1.5102 -1.46 -1.35 -0.837837838 -0.82463627736903 -0.82767922415592 -1.5642 -0.936 3559210 ACon1_001574 C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O21 compound treatment -1.5423 -1.42 -1.08 0.0812 0.132 0.12 -0.72611465 -0.71291308936903 -0.715543772318789 -0.9674 -0.7426 3558433 ACon1_001575 CC1OC(OC2C(OC3OCC(O)C(O)C3O)C(OCCc4ccc(O)c(O)c4)OC(CO)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O22 compound treatment -0.8704 -0.746 -0.57 -0.4024 -0.352 -0.33 -0.595628415 -0.58242685436903 -0.584576036952599 -0.8543 -0.9724 3557365 ACon1_001576 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)[C@H](O)[C@@]42C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O23 compound treatment -1.7107 -1.59 -1.21 -1.5238 -1.47 -1.36 -1.04 -1.02679843936903 -1.03058737407589 -2.0815 -0.9936 3558906 ACon1_001577 CCC(C)C(=O)OC/C=C(\C)/CC[C@H]1C(=C)C(O)CC2[C@@](C)(COC(=O)C)CC(O)C[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 O24 compound treatment -1.5664 -1.44 -1.1 -1.275 -1.22 -1.13 -1.092307692 -1.07910613136903 -1.08308808392833 -1.9152 -0.9998 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P01 compound treatment -0.9782 -0.854 -0.65 -0.6921 -0.642 -0.59 -0.743440233 -0.73023867236903 -0.732933287537839 -1.1423 -0.9963 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P02 compound treatment 0.1131 0.238 0.18 0.3562 0.406 0.38 1.055555556 1.06875711663097 1.04486811016094 0.9253 0.8223 3615161 ACon1_001580 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](O)[C@H]6O)C(=O)O)[C@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P03 compound treatment -1.2793 -1.15 -0.88 -0.4826 -0.432 -0.4 -0.127819549 -0.11461798836903 -0.11504093415616 -0.8062 -0.8272 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P04 compound treatment -1.7742 -1.65 -1.26 -0.6118 -0.562 -0.52 -0.527272727 -0.514071166369031 -0.515968113237444 -1.3248 -0.9097 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P05 compound treatment -2.2892 -2.16 -1.65 -1.9409 -1.89 -1.75 -1.653061224 -1.63985966336903 -1.64591082292936 -2.9146 -0.9996 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P06 compound treatment -0.5752 -0.451 -0.34 -0.0291 0.0212 0.02 -0.157894737 -0.14469317636903 -0.145227101019449 -0.271 -0.7252 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P07 compound treatment 1.1506 1.28 0.91 0.2529 0.303 0.28 0.871794872 0.88499643263097 0.888262111239817 1.199 0.9218 3615172 ACon1_001585 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OC(CC4OC)O[C@H]5CC[C@]6(C)C7CC(OC(=O)c8ccccc8)[C@]9(C)[C@@](O)(CC[C@]9(O)[C@]7(O)CC=C6C5)C(=O)C)OC(C)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P08 compound treatment 0.0926 0.217 0.17 -0.4286 -0.378 -0.35 -0.172413793 -0.15921223236903 -0.159799733021399 -0.1988 -0.4742 3615176 ACon1_001586 O[C@@H]1[C@@H](O)[C@H](Oc2c(O)c(c(O)cc2c3ccccc3)c4ccccc4)O[C@@H]([C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P09 compound treatment -1.128 -1.0 -0.77 -1.027 -0.977 -0.9 -0.812030075 -0.79882851436903 -0.801776229292306 -1.4271 -0.9975 3615180 ACon1_001587 Cc1cc2C(=O)c3ccccc3C(=O)c2cc1O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P10 compound treatment -0.3028 -0.178 -0.14 0.1852 0.236 0.22 0.259259259 0.27246081963097 0.273466212915746 0.2053 0.5471 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P11 mock treatment -1.5154 -1.39 -1.06 -0.5 -0.45 -0.42 -1.090909091 -1.07770753036903 -1.08168432202463 -1.4776 -0.9403 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P12 mock treatment -0.6857 -0.561 -0.43 -0.2705 -0.22 -0.2 0.626865672 0.64006723263097 0.64242911093099 0.006 0.0075 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P13 compound treatment -2.3351 -2.21 -1.69 -2.2994 -2.25 -2.08 -2.950155763 -2.93695420236903 -2.94779170200203 -3.8781 -0.9734 3615185 ACon1_001589 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P14 compound treatment -1.1163 -0.992 -0.76 -0.4258 -0.375 -0.35 -0.081433225 -0.0682316643690304 -0.0684834424311335 -0.6772 -0.8104 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P15 compound treatment 0.1393 0.264 0.2 -1.0792 -1.03 -0.95 -0.351724138 -0.33852257736903 -0.33977174165802 -0.6299 -0.6108 3557312 ACon1_001591 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P16 compound treatment 0.2914 0.416 0.32 0.0993 0.15 0.14 0.179775281 0.19297684163097 0.193688935285227 0.3751 0.9452 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P17 compound treatment -1.6324 -1.51 -1.15 -1.6095 -1.56 -1.44 -1.261744966 -1.24854340536903 -1.25315058946695 -2.2213 -0.9955 3558732 ACon1_001593 O[C@H]1[C@H](O)[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]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P18 compound treatment 1.019 1.14 0.86 -0.0102 0.0402 0.04 0.0625 0.0757015606309696 0.0759809029628635 0.5646 0.6498 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P19 compound treatment 0.3651 0.49 0.37 0.2902 0.34 0.32 0.26993865 0.28314021063097 0.28418501137261 0.5619 0.9935 3615200 ACon1_001595 C/C(=C\CCC(C)(O)C=C)/C(=O)OC1C2OC2(C)C3C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)OC=CC13O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P20 compound treatment -1.1401 -1.02 -0.77 -1.3765 -1.33 -1.23 -1.845070423 -1.83186886236903 -1.83862854493664 -2.2179 -0.9467 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P21 compound treatment 0.0233 0.148 0.11 -1.019 -0.969 -0.9 -1.376923077 -1.36372151636903 -1.36875371313302 -1.243 -0.7577 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P22 compound treatment 0.434 0.559 0.43 0.2422 0.293 0.27 0.198757764 0.21195932463097 0.212741464543483 0.5253 0.9586 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P23 compound treatment 1.0414 1.17 0.87 0.5769 0.627 0.58 0.597122302 0.61032386263097 0.612575986491783 1.1927 0.9825 3615206 ACon1_001599 CC1OC(O[C@H]2[C@@H](O)C[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)[C@]2(C)CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2294 P24 compound treatment -0.8356 -0.711 -0.54 -0.1689 -0.119 -0.11 -0.226277372 -0.21307581136903 -0.213862071170307 -0.5001 -0.8428 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A01 compound treatment -0.3436 -0.219 -0.17 0.2791 0.329 0.31 -0.408805031 -0.39560347036903 -0.397063265847447 -0.1496 -0.2835 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A02 compound treatment -2.6875 -2.56 -1.96 -1.7336 -1.68 -1.56 -1.899408284 -1.88620672336903 -1.89316691520851 -3.1221 -0.9954 3615213 ACon1_001602 CC1OC(Oc2cc(O)c(C3OC(C)C(O)C(O)C3O)c4oc(cc(=O)c24)c5ccc(O)cc5)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A03 compound treatment 2.4521 2.58 1.17 2.5561 2.61 1.39 2.365384615 2.37858617563097 1.45335512597969 2.3187 0.9958 3484788 ACon1_001603 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC=C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A04 compound treatment -0.2321 -0.107 -0.08 -0.1714 -0.121 -0.11 -0.021276596 -0.0080750353690304 -0.00810483263068933 -0.1168 -0.8391 3615215 ACon1_001604 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(Oc4cc(OC)c(OC)c(OC)c4)OC3CO)[C@@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A05 compound treatment -1.8852 -1.76 -1.34 -1.5083 -1.46 -1.35 -1.215568862 -1.20236730136903 -1.20680409346364 -2.2518 -0.9987 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A06 compound treatment -0.798 -0.673 -0.51 -0.4937 -0.443 -0.41 -0.825174825 -0.81197326436903 -0.814969484040247 -1.0042 -0.9589 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A07 compound treatment -1.8548 -1.73 -1.32 -1.0293 -0.979 -0.91 -1.123966942 -1.11076538136903 -1.11486415805517 -1.9293 -0.9887 3553900 ACon1_001607 CC1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](O)[C@@H]3[C@@H]2OC(=O)C3=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A08 compound treatment 0.655 0.78 0.59 0.3486 0.399 0.37 0.467948718 0.48115027863097 0.482925745869741 0.8356 0.9823 3615221 ACon1_001608 CC1(CCCC2(C)C1C(O)CC3(CC4(O)CC=C32)C(=O)C4=C)C(=O)OC5OC(CO)C(O)C(O)C5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A09 compound treatment -0.2798 -0.155 -0.12 -0.3974 -0.347 -0.32 -0.11038961 -0.0971880493690304 -0.0975466778585447 -0.3102 -0.8711 3615223 ACon1_001609 C[C@@]1(O)C[C@@H](O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A10 compound treatment -1.3507 -1.23 -0.94 -1.5361 -1.49 -1.38 -1.695945946 -1.68274438536903 -1.68895379157773 -2.3096 -0.9742 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A11 compound treatment -0.6165 -0.492 -0.38 -1.1387 -1.09 -1.01 -1.224489796 -1.21128823536903 -1.21575794613118 -1.5005 -0.9244 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A12 compound treatment -0.8462 -0.722 -0.55 -0.854 -0.804 -0.74 -0.306666667 -0.29346510636903 -0.294548006463287 -0.9176 -0.9446 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A13 mock treatment -1.763 -1.64 -1.25 -0.4216 -0.371 -0.34 -0.607594937 -0.59439337636903 -0.596586715983607 -1.2648 -0.8861 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A14 mock treatment -0.5722 -0.448 -0.34 -0.0933 -0.043 -0.04 -0.077464789 -0.0642632283690304 -0.0645003627149806 -0.2574 -0.7358 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A15 compound treatment -0.8964 -0.772 -0.59 -0.5815 -0.531 -0.49 -0.448717949 -0.43551638836903 -0.437123464398785 -0.8764 -0.9924 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A16 compound treatment -0.5318 -0.407 -0.31 -2.2239 -2.17 -2.01 0.994444444 1.00764600463097 1.01136426594964 -0.7575 -0.3331 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A17 compound treatment -1.2234 -1.1 -0.84 -1.2579 -1.21 -1.12 -0.605839416 -0.59263785536903 -0.594824717028256 -1.4731 -0.9698 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A18 compound treatment -1.9732 -1.85 -1.41 -1.1432 -1.09 -1.01 -2.241176471 -2.22797491036903 -2.23619624295024 -2.6898 -0.9501 3615246 ACon1_001616 C[C@@H]1O[C@@H](OC2C(O)C(O)C(OC3C(O)COC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)OC9OC(CO)C(O)C(O)C9O)C4(C)C)C3O)OC2C(=O)O)[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A19 compound treatment -0.8186 -0.694 -0.53 -0.9849 -0.935 -0.87 -1.257142857 -1.24394129636903 -1.24853149846751 -1.5262 -0.9487 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A20 compound treatment 1.6383 1.76 1.03 2.1647 2.22 1.32 1.837837838 1.85103939863097 1.33007177986263 2.1282 0.9937 3559151 ACon1_001618 CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)COC8OC(CO)C(O)C(O)C8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A21 compound treatment -1.566 -1.44 -1.1 -1.1157 -1.07 -0.99 -0.875 -0.86179843936903 -0.86497851628778 -1.704 -0.9953 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A22 compound treatment -1.5127 -1.39 -1.06 -1.3113 -1.26 -1.17 -1.113475177 -1.10027361636903 -1.1043336779471 -1.9232 -0.9992 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A23 compound treatment -3.0973 -2.97 -2.27 -2.6604 -2.61 -2.42 -3.290697674 -3.27749611336903 -3.28959022872743 -4.6043 -0.9859 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 A24 compound treatment -1.3629 -1.24 -0.94 -0.2297 -0.179 -0.17 -1.19047619 -1.17727462936903 -1.18161882831957 -1.3237 -0.8697 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B01 compound treatment -3.7692 -3.64 -2.78 -2.3486 -2.3 -2.13 -2.202247191 -2.18904563036903 -2.19712331206955 -4.1029 -0.9924 3615259 ACon1_001623 COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](C)O[C@H]2OCC4OC(Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)C(O)C(O)C4O)cc(OC)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B02 compound treatment -2.4426 -2.32 -1.77 -2.25 -2.2 -2.04 -1.718309859 -1.70510829836903 -1.71140022847229 -3.1853 -0.997 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B03 compound treatment 1.8693 1.99 1.08 1.0637 1.11 1.0 0.96969697 0.98289853063097 0.986525472602483 1.7698 0.9992 3615264 ACon1_001625 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(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B04 compound treatment 0.1475 0.272 0.21 -1.2401 -1.19 -1.1 -0.619277108 -0.60607554736903 -0.608311994746004 -0.8674 -0.68 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B05 compound treatment -3.0566 -2.93 -2.24 -2.2127 -2.16 -2.0 -2.816901408 -2.80369984736903 -2.81404563214238 -4.0725 -0.9896 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B06 compound treatment 0.386 0.511 0.39 0.7869 0.837 0.78 0.6875 0.70070156063097 0.703287182463292 1.0786 0.9657 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B07 compound treatment -2.5385 -2.41 -1.84 -2.6269 -2.58 -2.39 -1.304123711 -1.29092215036903 -1.2956857140363 -3.189 -0.972 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B08 compound treatment 0.1316 0.256 0.2 0.2366 0.287 0.27 -0.089068826 -0.0758672653690304 -0.0761472191592291 0.2223 0.6567 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B09 compound treatment -1.6502 -1.53 -1.16 -0.6616 -0.611 -0.57 -0.617021277 -0.60381971636903 -0.606047839623137 -1.3488 -0.9437 3615278 ACon1_001631 CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C/C(C)(C)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B10 compound treatment -0.0546 0.07 0.05 -0.1293 -0.0789 -0.07 -0.424354244 -0.41115268336903 -0.412669856177351 -0.2496 -0.5908 3559815 ACon1_001632 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B11 compound treatment -1.4521 -1.33 -1.01 -0.5494 -0.499 -0.46 -0.297777778 -0.28457621736903 -0.285626317043315 -1.0166 -0.8844 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B12 compound treatment 2.0278 2.15 1.11 -0.1349 -0.0846 -0.08 -0.654761905 -0.64156034436903 -0.643927732321841 0.2213 0.1727 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B13 mock treatment -1.6524 -1.53 -1.17 0.1279 0.178 0.17 -0.130177515 -0.11697595436903 -0.117407601161997 -0.6456 -0.5456 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B14 mock treatment -0.9293 -0.805 -0.61 -1.3708 -1.32 -1.22 -1.120481928 -1.10728036736903 -1.11136628418902 -1.7021 -0.9656 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B15 compound treatment -1.4632 -1.34 -1.02 -1.0663 -1.02 -0.94 -0.482993197 -0.46979163636903 -0.47152518968172 -1.4051 -0.9581 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B16 compound treatment 0.0798 0.204 0.16 0.1642 0.214 0.2 0.347328244 0.36052980463097 0.361860176627312 0.4136 0.9374 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B17 compound treatment 0.9275 1.05 0.8 -0.0457 0.00465 0.0 1.201612903 1.21481446363097 1.11208268793438 1.1081 0.8079 3615286 ACon1_001637 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(OC8OC(CO)C(O)C(O)C8O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B18 compound treatment -0.8526 -0.728 -0.56 1.1364 1.19 1.03 0.98630137 0.99950293063097 1.00319114362222 0.854 0.5537 3615290 ACon1_001638 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)c(O)c7)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B19 compound treatment -1.9639 -1.84 -1.4 -1.719 -1.67 -1.55 -1.048648649 -1.03544708836903 -1.03926793699893 -2.3025 -0.9874 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B20 compound treatment 0.3405 0.465 0.35 0.4612 0.511 0.47 -0.158139535 -0.14493797436903 -0.145472802335624 0.3944 0.6471 3615297 ACon1_001640 CC1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC3C(=CCC4[C@@](C)(CCC[C@]34C)C(=O)O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B21 compound treatment -0.9945 -0.87 -0.66 -0.1165 -0.0662 -0.06 -0.817142857 -0.80394129636903 -0.806907877699213 -0.8845 -0.8451 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B22 compound treatment -1.2273 -1.1 -0.84 -0.347 -0.297 -0.27 -0.945945946 -0.93274438536903 -0.936186256177217 -1.1849 -0.9197 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B23 compound treatment -0.6301 -0.505 -0.39 -0.8473 -0.797 -0.74 -1.207070707 -1.19386914636903 -1.19827457987058 -1.3406 -0.9187 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 B24 compound treatment 1.7006 1.83 1.05 0.7928 0.843 0.78 1.0 1.01320156063097 1.01694032221351 1.6414 0.9923 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C01 compound treatment -0.0642 0.0605 0.05 0.4107 0.461 0.43 0.436936937 0.45013849763097 0.451799529934074 0.534 0.8567 3615308 ACon1_001645 COC(=O)[C@@H]1C[C@@]2(C=CC[N+]3([O-])CC[C@]45[C@H]23)C(C)[C@]51Nc6ccccc64 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C02 compound treatment -0.6522 -0.528 -0.4 -0.5723 -0.522 -0.48 -0.513157895 -0.49995633436903 -0.501801196841134 -0.8012 -0.9957 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C03 compound treatment -0.7299 -0.605 -0.46 -0.7516 -0.701 -0.65 -0.674603175 -0.66140161436903 -0.663842217544662 -1.0248 -0.9881 3554647 ACon1_001647 COC(=O)C(=C)[C@]1(O[C@@]/23CC[C@@](C)(O)CC1=O)[C@H](C[C@@]3(C)OC(=O)\C2=C\C)OC(=O)C(=C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C04 compound treatment -0.2648 -0.14 -0.11 -0.3898 -0.34 -0.31 -0.604316547 -0.59111498636903 -0.593296228569765 -0.5858 -0.8616 3615314 ACon1_001648 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(OC(C)/C=C/C4(O)C(C)CC(O)CC4(C)C)OC3CO)[C@@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C05 compound treatment -0.7379 -0.613 -0.47 -0.2595 -0.209 -0.19 -0.322916667 -0.30971510636903 -0.310857969730298 -0.5615 -0.9448 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C06 compound treatment 1.3265 1.45 0.96 0.8494 0.9 0.83 1.5 1.51320156063097 1.22687086179706 1.7425 0.9869 3615318 ACon1_001650 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@H]1C)C(=O)OC6OC(COC7OC(CO)C(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(O)C7O)C(O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C07 compound treatment -0.9337 -0.809 -0.62 -1.2083 -1.16 -1.07 -0.478571429 -0.46536986836903 -0.467087105149089 -1.2452 -0.9415 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C08 compound treatment 2.9242 3.05 1.22 1.5103 1.56 1.16 1.644295302 1.65749686263097 1.27386739769462 2.1135 0.9993 3615325 ACon1_001652 CC1OC(OC2C(O)C(O)C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC2C(=O)O)C(OC9OCC(O)C(O)C9O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C09 compound treatment -0.3861 -0.261 -0.2 -0.6383 -0.588 -0.54 -0.408284024 -0.39508246336903 -0.396540336307026 -0.6585 -0.9374 3558212 ACon1_001653 C[C@@]1(O)CCC2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1C[C@H](O)C3=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C10 compound treatment 1.4444 1.57 0.99 0.9085 0.959 0.89 0.549019608 0.56222116863097 0.564295791280443 1.4089 0.9762 3615328 ACon1_001654 CC1OC(OCC2OC(OCC3(C)C(O)CCC4(C)C3CCC5(C)C4CCC6C7=CC(C)(C)CCC7(CCC65C)C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C11 mock treatment -1.2484 -1.12 -0.86 -0.5648 -0.514 -0.48 -0.739130435 -0.72592887436903 -0.728607586179793 -1.1908 -0.9745 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C12 mock treatment -1.225 -1.1 -0.84 -0.512 -0.462 -0.43 -0.294573643 -0.28137208236903 -0.282410358633927 -0.8947 -0.9095 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C13 compound treatment -0.4709 -0.346 -0.26 0.3375 0.388 0.36 0.090322581 0.10352414163097 0.103906150599998 0.1148 0.2507 3553489 ACon1_001655 CC(C)[C@@H](NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C14 compound treatment -2.5178 -2.39 -1.83 -2.0052 -1.95 -1.81 -2.242038217 -2.22883665636903 -2.23706116883365 -3.391 -0.9949 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C15 mock treatment -1.5891 -1.46 -1.12 0.1641 0.214 0.2 0.429292929 0.44249448963097 0.444127315183751 -0.2742 -0.2249 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C16 mock treatment -0.3746 -0.25 -0.19 -0.1263 -0.076 -0.07 -0.035928144 -0.0227265833690304 -0.0228104455343725 -0.1639 -0.8013 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C17 compound treatment -1.8608 -1.74 -1.32 -1.2248 -1.17 -1.09 -1.4375 -1.42429843936903 -1.42955416783817 -2.2182 -0.9938 3615336 ACon1_001657 OC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(OC(=O)/C=C/c4ccc(O)c(O)c4)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C18 compound treatment 1.3798 1.5 0.97 0.4286 0.479 0.44 2.384615385 2.39781694563097 1.45719533330211 1.6585 0.9179 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C19 compound treatment 0.2486 0.373 0.28 -0.4118 -0.361 -0.33 0.654676259 0.66787781963097 0.670342320309699 0.3583 0.4469 3554116 ACon1_001659 CCC(C)[C@@H]1N(C)C(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C20 compound treatment -0.1959 -0.0713 -0.05 0.2136 0.264 0.24 -0.419753086 -0.40655152536903 -0.408051719687153 -0.1259 -0.263 3615343 ACon1_001660 C[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H](CC2(C)C)C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]4(C)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C21 compound treatment -0.4527 -0.328 -0.25 0.1159 0.166 0.15 -0.727848101 -0.71464654036903 -0.717283619834799 -0.4698 -0.606 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C22 compound treatment -0.9844 -0.86 -0.66 -0.6601 -0.61 -0.56 -1.421621622 -1.40842006136903 -1.41361719787388 -1.5209 -0.9176 3559174 ACon1_001662 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(CC(=O)c23)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C23 compound treatment -1.0137 -0.889 -0.68 -0.9098 -0.86 -0.8 -0.553956835 -0.54075527436903 -0.542750686855472 -1.1646 -0.9884 3615348 ACon1_001663 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(CN4CCCC4C(=O)O)[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 C24 compound treatment -0.6218 -0.497 -0.38 -0.6943 -0.644 -0.6 -0.8125 -0.79929843936903 -0.802247888337737 -1.0265 -0.9601 3559220 ACon1_001664 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]1OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D01 compound treatment -2.4766 -2.35 -1.79 -1.5795 -1.53 -1.42 -2.583783784 -2.57058222336903 -2.58006779310651 -3.3433 -0.9699 3615352 ACon1_001665 C/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc3ccc(=O)oc13)/CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D02 compound treatment -2.1215 -2.0 -1.52 -0.934 -0.884 -0.82 -0.489010989 -0.47580942836903 -0.477565187618244 -1.6279 -0.9073 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D03 compound treatment -0.1486 -0.024 -0.02 -0.7424 -0.692 -0.64 -0.715328467 -0.70212690636903 -0.704717787794404 -0.7874 -0.8265 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D04 compound treatment 2.7379 2.86 1.2 0.3311 0.381 0.35 0.869230769 0.88243232963097 0.885688546578719 1.4102 0.9184 3615363 ACon1_001668 COCC1OC(OC(C)(C)C2CCC3(C)C=C(CCC3O2)C4CCC5C4(C)CC(O)C6OC(CCC56C)C(C)(C)OC7OC(CO)C(O)C(O)C7NC(=O)C)C(NC(=O)C)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D05 compound treatment -0.8259 -0.701 -0.54 -0.7877 -0.737 -0.68 -1.154362416 -1.14116085536903 -1.14537179278892 -1.3645 -0.9496 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D06 compound treatment -0.1386 -0.0139 -0.01 -0.7455 -0.695 -0.64 -0.358108108 -0.34490654736903 -0.346179268808648 -0.5776 -0.7902 3615368 ACon1_001670 CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D07 compound treatment -1.9456 -1.82 -1.39 -0.8739 -0.824 -0.76 -1.01754386 -1.00434229936903 -1.00804836985935 -1.8246 -0.9713 3615370 ACon1_001671 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc2c3ccoc3cc4oc(=O)ccc24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D08 compound treatment 2.5602 2.68 1.18 0.8916 0.942 0.87 0.983695652 0.99689721263097 1.00057581039981 1.7638 0.9923 3554551 ACon1_001672 COC(=O)[C@]1(C)CC[C@@H](OC(=O)C)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3([C@H](OC(=O)C)C4=C)[C@H](CC12)OC(=O)[C@]5(C)O[C@@H]5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D09 compound treatment 0.5415 0.666 0.51 0.0469 0.0972 0.09 0.637681159 0.65088271963097 0.653284507588519 0.7226 0.8679 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D10 compound treatment -2.6353 -2.51 -1.92 -3.5628 -3.51 -3.25 -1.3375 -1.32429843936903 -1.3291851631181 -3.7513 -0.9374 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D11 mock treatment -2.544 -2.42 -1.85 -1.8385 -1.79 -1.66 -0.286995516 -0.27379395536903 -0.274804267987605 -2.1806 -0.8739 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D12 mock treatment -2.1879 -2.06 -1.57 -1.0886 -1.04 -0.96 -1.445205479 -1.43200391836903 -1.43728808041938 -2.2939 -0.9809 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D13 compound treatment -2.8829 -2.76 -2.1 -1.5427 -1.49 -1.38 -1.675862069 -1.66266050836903 -1.66879580412363 -2.9766 -0.9854 3559167 ACon1_001675 COc1cc(/C=C/CO)cc2[C@@H](CO)[C@H](Oc21)c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D14 compound treatment -2.8512 -2.73 -2.08 -3.2257 -3.18 -2.94 -3.093137255 -3.07993569436903 -3.09130080245633 -4.6836 -0.9867 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D15 mock treatment -3.5869 -3.46 -2.64 -1.9583 -1.91 -1.77 -1.19123506 -1.17803349936903 -1.18238049858569 -3.2281 -0.9519 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D16 mock treatment -2.6154 -2.49 -1.9 -1.0 -0.95 -0.88 -1.06870229 -1.05550072936903 -1.05939557688076 -2.2167 -0.9445 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D17 compound treatment -0.8763 -0.752 -0.57 -1.3876 -1.34 -1.24 -0.586956522 -0.57375496136903 -0.57587214425811 -1.3786 -0.9307 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D18 compound treatment -0.5912 -0.467 -0.36 -1.6725 -1.62 -1.5 -0.699421965 -0.68622040436903 -0.688752590051226 -1.4704 -0.8699 3615382 ACon1_001678 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D19 compound treatment 0.2652 0.39 0.3 -0.5202 -0.47 -0.44 0.049689441 0.0628910016309696 0.0631230723954863 -0.043 -0.081 3559250 ACon1_001679 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D20 compound treatment -2.7855 -2.66 -2.03 -2.2765 -2.23 -2.06 -2.937956204 -2.92475464336903 -2.93554712605349 -4.0573 -0.9843 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D21 compound treatment 1.3037 1.43 0.95 -1.3881 -1.34 -1.24 -0.922535211 -0.90933365036903 -0.912689134460065 -0.6925 -0.3828 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D22 compound treatment 1.1515 1.28 0.91 0.376 0.426 0.39 0.596638655 0.60984021563097 0.612090554811525 1.1055 0.9498 3615393 ACon1_001682 CC1C2C(O)C(=O)C3(C)C(CCC4/C(=C(\CCC=C(C)C)/C(=O)O)/C(CC43C)OC(=O)C)C2(C)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D23 compound treatment -1.6838 -1.56 -1.19 -0.1142 -0.0639 -0.06 -0.456 -0.44279843936903 -0.444432386510692 -0.9776 -0.7689 3559227 ACon1_001683 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(COC(=O)c4ccc(O)c(OC)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 D24 compound treatment 0.0133 0.138 0.11 0.3775 0.428 0.4 0.039215686 0.0524172466309696 0.0526106687451679 0.3199 0.774 3615396 ACon1_001684 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)C6[C@@H](OC)C32)[C@@H]61 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E01 mock treatment -1.0292 -0.905 -0.69 -0.0267 0.0236 0.02 -0.533742331 -0.52054077036903 -0.522461590381574 -0.6876 -0.794 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E02 mock treatment 0.038 0.163 0.12 0.0064 0.0567 0.05 -0.052631579 -0.0394300183690304 -0.0395755169979361 0.0792 0.5634 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E03 compound treatment -1.165 -1.04 -0.79 -1.9054 -1.86 -1.72 -0.666666667 -0.65346510636903 -0.655876423455534 -1.8288 -0.9131 3557617 ACon1_001685 CC1CC[C@H](OC(=O)c2ccoc2)[C@@]3(C)[C@H](C[C@@H]4C[C@]13OC4(C)C)OC(=O)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E04 compound treatment -0.7227 -0.598 -0.46 -1.6145 -1.56 -1.45 -0.813793103 -0.80059154236903 -0.803545762948842 -1.5636 -0.9101 3615401 ACon1_001686 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E05 compound treatment -2.1543 -2.03 -1.55 -2.0778 -2.03 -1.88 -1.528455285 -1.51525372436903 -1.52084508213297 -2.8562 -0.9952 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E06 compound treatment -3.6667 -3.54 -2.7 -0.4832 -0.433 -0.4 -3.00621118 -2.99300961936903 -3.00405396613661 -3.5263 -0.8684 3615406 ACon1_001688 CO[C@@H]1[C@@H](C)O[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]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E07 compound treatment -0.4898 -0.365 -0.28 -0.4947 -0.444 -0.41 0.032085561 0.0452871216309696 0.0454542332473711 -0.3722 -0.7459 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E08 compound treatment 0.3553 0.48 0.37 0.8511 0.901 0.83 0.935064935 0.94826649563097 0.951765643758677 1.2429 0.9431 3615410 ACon1_001690 COC1OC(O)C(O)C21CC[C@@]3(O2)[C@H](C)C[C@H]4OC(=O)[C@@]5(C)CCC[C@]3(C)C45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E09 mock treatment -0.2996 -0.175 -0.13 -0.1486 -0.0983 -0.09 -0.140306122 -0.12710456136903 -0.127573583199905 -0.2033 -0.9874 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E10 mock treatment -0.2059 -0.0812 -0.06 -0.0512 -8.48E-4 0.0 -0.156097561 -0.14289600036903 -0.143423293355181 -0.119 -0.7619 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E11 compound treatment -0.6709 -0.546 -0.42 -0.3878 -0.338 -0.31 -0.573076923 -0.55987536236903 -0.561941328882673 -0.7456 -0.9729 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E12 compound treatment -1.25 -1.13 -0.86 0.0654 0.116 0.11 -0.605442177 -0.59224061636903 -0.594426012197596 -0.7771 -0.7402 3615416 ACon1_001692 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)CC[C@@]31O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E13 compound treatment 0.7275 0.852 0.65 -0.09 -0.0396 -0.04 0.199312715 0.21251427563097 0.213298463338868 0.4774 0.6966 905 ACon1_001693 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E14 compound treatment -1.6863 -1.56 -1.19 -0.7621 -0.712 -0.66 0.493377483 0.50657904363097 0.508448344212846 -0.775 -0.5332 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E15 compound treatment -3.9789 -3.85 -2.94 -5.331 -5.28 -4.89 -3.125 -3.11179843936903 -3.12328112248932 -6.3245 -0.9722 3615422 ACon1_001695 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c4c(=O)cc(oc34)c5ccccc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E16 compound treatment -1.9432 -1.82 -1.39 -2.4033 -2.35 -2.18 -1.371428571 -1.35822701036903 -1.36323893214654 -2.8462 -0.9744 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E17 mock treatment -0.1807 -0.0561 -0.04 -0.128 -0.0777 -0.07 -0.338709677 -0.32550811636903 -0.326709256682639 -0.2549 -0.7557 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E18 mock treatment -2.4635 -2.34 -1.78 -1.0424 -0.992 -0.92 -0.888198758 -0.87499719736903 -0.87822597832779 -2.0679 -0.9438 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E19 compound treatment -1.2054 -1.08 -0.82 -1.0718 -1.02 -0.95 -0.88034188 -0.86714031936903 -0.87034010807712 -1.5247 -0.9984 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E20 compound treatment -4.3333 -4.21 -3.21 -2.5968 -2.55 -2.36 -3.104575163 -3.09137360236903 -3.10278091687673 -5.007 -0.9915 3558556 ACon1_001698 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E21 compound treatment -0.3962 -0.272 -0.21 -0.169 -0.119 -0.11 -0.337078652 -0.32387709136903 -0.325072213123403 -0.3708 -0.925 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E22 compound treatment -1.0526 -0.928 -0.71 -1.1203 -1.07 -0.99 -0.810218978 -0.79701741736903 -0.799958449258891 -1.4427 -0.9902 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E23 compound treatment -0.2647 -0.14 -0.11 -0.7661 -0.716 -0.66 -0.338345865 -0.32514430436903 -0.326344102199186 -0.6328 -0.8477 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 E24 compound treatment -0.5984 -0.474 -0.36 -0.6567 -0.606 -0.56 -0.722222222 -0.70902066136903 -0.711636981075744 -0.9438 -0.9671 3557371 ACon1_001702 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)c2)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F01 mock treatment -0.5474 -0.423 -0.32 0.1732 0.223 0.21 -0.479532164 -0.46633060336903 -0.468051385306587 -0.337 -0.5571 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F02 mock treatment -0.1632 -0.0385 -0.03 -0.4423 -0.392 -0.36 -0.210526316 -0.19732475536903 -0.198052893030206 -0.3409 -0.8223 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F03 compound treatment -1.7929 -1.67 -1.27 -1.3161 -1.27 -1.17 -0.76875 -0.75554843936903 -0.758336448772707 -1.8495 -0.9789 3615435 ACon1_001703 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(O)[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](O[C@@H]6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C4(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F04 compound treatment -1.5924 -1.47 -1.12 -0.8544 -0.804 -0.74 -0.346666667 -0.33346510636903 -0.334695608351314 -1.2698 -0.9162 3615438 ACon1_001704 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F05 compound treatment 1.2022 1.33 0.92 0.6013 0.652 0.6 1.620967742 1.63416930263097 1.26658786926542 1.6127 0.9602 3615441 ACon1_001705 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(C)OC(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F06 compound treatment -0.118 0.00667 0.01 -1.2022 -1.15 -1.07 0.518518519 0.53172007963097 0.53368215182236 -0.3048 -0.2555 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F07 compound treatment -0.4383 -0.314 -0.24 -0.6561 -0.606 -0.56 0.054794521 0.0679960816309696 0.0682469903816496 -0.4226 -0.6887 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F08 compound treatment -0.1667 -0.042 -0.03 0.5279 0.578 0.54 -0.254464286 -0.24126272536903 -0.242152996213408 0.1508 0.2563 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F09 mock treatment -0.8824 -0.758 -0.58 -0.8031 -0.753 -0.7 0.134615385 0.14781694563097 0.148362397137409 -0.6506 -0.7089 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F10 mock treatment -1.3687 -1.24 -0.95 -0.3269 -0.277 -0.26 -0.097222222 -0.0840206613690304 -0.084330701575315 -0.7447 -0.7546 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F11 compound treatment -1.3298 -1.21 -0.92 -1.4271 -1.38 -1.27 -1.491620112 -1.47841855136903 -1.48387398560595 -2.1237 -0.9824 3615449 ACon1_001709 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C4(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F12 compound treatment -0.6143 -0.49 -0.37 -0.3565 -0.306 -0.28 -0.766169154 -0.75296759336903 -0.755746079329149 -0.8158 -0.9171 3557871 ACon1_001710 OC(=O)[C@]1(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)OC(=O)/C=C/c5ccc(O)c(O)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F13 compound treatment -2.9626 -2.84 -2.17 -1.5367 -1.49 -1.38 -1.107142857 -1.09394129636903 -1.09797799138741 -2.6789 -0.9598 3553379 ACon1_001711 CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)C)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)c5cccnc5)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F14 compound treatment -1.5663 -1.44 -1.1 -1.6935 -1.64 -1.52 -1.367924528 -1.35472296736903 -1.35972195906248 -2.2986 -0.9916 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F15 compound treatment -0.7734 -0.649 -0.5 -0.7471 -0.697 -0.65 -0.184210526 -0.17100896536903 -0.171639996522983 -0.7574 -0.9113 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F16 compound treatment -0.5952 -0.471 -0.36 -0.3209 -0.271 -0.25 -0.554621849 -0.54142028836903 -0.543418154788521 -0.6657 -0.9539 3615460 ACon1_001714 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(Oc5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F17 mock treatment -0.6973 -0.573 -0.44 -0.0839 -0.0336 -0.03 0.081967213 0.0951687736309696 0.0955199508976993 -0.2151 -0.4797 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F18 mock treatment -0.3743 -0.25 -0.19 0.2611 0.311 0.29 -0.306451613 -0.29325005236903 -0.294332158903876 -0.1134 -0.2498 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F19 compound treatment 0.5476 0.672 0.51 0.2102 0.261 0.24 0.237037037 0.25023859763097 0.251161989867661 0.5805 0.9362 3559265 ACon1_001715 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@@H]5OC[C@@]6(C)C5[C@]1(C)[C@H](C[C@H]6OC(=O)C)OC(=O)/C(=C/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F20 compound treatment -1.0393 -0.915 -0.7 -1.0 -0.95 -0.88 -1.102222222 -1.08902066136903 -1.093039199012 -1.5418 -0.9839 3615464 ACon1_001716 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H](Cl)[C@@](O)(COC(=O)c4ccccc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F21 compound treatment -0.7663 -0.642 -0.49 -0.2809 -0.231 -0.21 -0.601941748 -0.58874018736903 -0.590912666449363 -0.7471 -0.9379 3615468 ACon1_001717 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F22 compound treatment -0.0478 0.0768 0.06 0.1119 0.162 0.15 0.037209302 0.0504108626309696 0.0505968810935052 0.1498 0.8863 3615471 ACon1_001718 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(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F23 compound treatment -1.0356 -0.911 -0.7 -0.7178 -0.667 -0.62 -1.396551724 -1.38335016336903 -1.38845479076694 -1.5598 -0.9333 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 F24 compound treatment 0.1988 0.323 0.25 0.7938 0.844 0.78 0.197183099 0.21038465963097 0.211160988955308 0.7157 0.8455 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G01 compound treatment -0.5471 -0.422 -0.32 0.4068 0.457 0.42 -0.057324841 -0.0441232803690304 -0.0442860973562412 0.0327 0.0612 3615480 ACon1_001721 C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G02 compound treatment -0.3696 -0.245 -0.19 -0.3279 -0.278 -0.26 -0.106060606 -0.0928590453690304 -0.0932016996294528 -0.3102 -0.9364 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G03 mock treatment -0.475 -0.35 -0.27 0.1523 0.203 0.19 0.0625 0.0757015606309696 0.0759809029628635 -0.0022 -0.0064 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G04 mock treatment -0.4665 -0.342 -0.26 -0.6383 -0.588 -0.54 -0.349726776 -0.33652521536903 -0.337767009297963 -0.6599 -0.954 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G05 compound treatment -0.5213 -0.397 -0.3 -0.4194 -0.369 -0.34 -0.949685535 -0.93648397436903 -0.939939644437138 -0.9147 -0.8754 3552804 ACon1_001723 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)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G06 compound treatment -0.8034 -0.679 -0.52 -1.75 -1.7 -1.57 -0.595744681 -0.58254312036903 -0.584692731979627 -1.5453 -0.8795 3615487 ACon1_001724 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c3cc(O)c(O)c(O)c3)C1O)c4c(O)cc(O)c(C(=O)c5ccc(O)cc5)c4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G07 compound treatment -0.2222 -0.0976 -0.07 -0.7468 -0.696 -0.64 0.169117647 0.18231920763097 0.18299197411272 -0.3097 -0.4591 3557601 ACon1_001725 CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)C23)c4c(O)c(O)c(cc14)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G08 compound treatment -0.5876 -0.463 -0.35 0.0 0.0503 0.05 -0.158273381 -0.14507182036903 -0.145607142233682 -0.2611 -0.6784 3615490 ACon1_001726 CC1(CO)CC[C@@]2(COC34C=CC5[C@@]6(C)CC[C@H](OC7OCC(O)C(O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2O)C3C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G09 compound treatment 0.0103 0.135 0.1 0.4286 0.479 0.44 0.034965035 0.0481665956309696 0.0483443326423443 0.3434 0.7501 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G10 compound treatment -0.08 0.0446 0.03 -0.0233 0.0271 0.03 0.102678571 0.11588013163097 0.11630773478631 0.1013 0.8184 3615494 ACon1_001728 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)[C@H]4[C@@H]1[C@H](O)C[C@]4(C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G11 compound treatment -1.3688 -1.24 -0.95 -0.7536 -0.703 -0.65 -0.899280576 -0.88607901536903 -0.88934868875928 -1.4376 -0.9882 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G12 compound treatment -2.4023 -2.28 -1.74 -1.9944 -1.94 -1.8 -3.081081081 -3.06787952036903 -3.07920014060521 -3.8206 -0.9629 3615499 ACon1_001730 C[C@H]1CCc2cccnc2C(=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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G13 compound treatment 0.2596 0.384 0.29 0.06 0.11 0.1 0.03164557 0.0448471306309696 0.0450126186598132 0.2543 0.8104 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G14 compound treatment -1.3114 -1.19 -0.91 -0.3396 -0.289 -0.27 -1.147959184 -1.13475762336903 -1.1389449325606 -1.3351 -0.9024 3557525 ACon1_001732 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G15 compound treatment -2.2953 -2.17 -1.66 -0.1097 -0.0594 -0.05 0.348066298 0.36126785863097 0.362600954081409 -0.7788 -0.459 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G16 compound treatment -3.4169 -3.29 -2.51 -1.6553 -1.6 -1.49 -2.8625 -2.84929843936903 -2.85981248509914 -3.9597 -0.969 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G17 compound treatment -1.1111 -0.986 -0.75 -0.8171 -0.767 -0.71 -0.248120301 -0.23491874036903 -0.235785601609318 -0.9807 -0.924 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G18 compound treatment 0.1389 0.264 0.2 -1.0 -0.95 -0.88 1.164285714 1.17748727463097 1.09569763509628 0.241 0.1698 3615511 ACon1_001736 CCC(C)C(NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(=O)CCC(NC(=O)C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G19 mock treatment -1.1667 -1.04 -0.8 -1.5506 -1.5 -1.39 -0.235294118 -0.22209255736903 -0.222912089388643 -1.3898 -0.86 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G20 mock treatment -1.0634 -0.939 -0.72 -0.2315 -0.181 -0.17 -0.025210084 -0.0120085233690304 -0.0120528353870727 -0.5174 -0.7032 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G21 compound treatment -1.2895 -1.16 -0.89 -0.7945 -0.744 -0.69 -0.06043956 -0.0472379993690304 -0.0474123098163681 -0.9384 -0.8336 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G22 compound treatment -1.5 -1.38 -1.05 -0.9586 -0.908 -0.84 -0.329787234 -0.31658567336903 -0.317753889446823 -1.275 -0.9226 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G23 compound treatment -0.5812 -0.457 -0.35 -0.445 -0.395 -0.37 -0.82437276 -0.81117119936903 -0.814164459382539 -0.8822 -0.9209 3615516 ACon1_001739 C[C@@H]1O[C@@H](Oc2ccc(cc2O)C3Oc4cc(O)cc(O)c4C(=O)C3O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 G24 compound treatment 0.0524 0.177 0.14 0.3925 0.443 0.41 0.580152672 0.59335423263097 0.595543737756105 0.6586 0.8953 3559198 ACon1_001740 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)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)O[C@@]91CCC(C)CO9 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H01 compound treatment -2.1667 -2.04 -1.56 -1.6178 -1.57 -1.45 -1.251908397 -1.23870683636903 -1.24327772306304 -2.4555 -0.9958 3615520 ACon1_001741 CC(=O)OC[C@]1(C)[C@@H](CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)CC[C@H]12)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H02 compound treatment -0.9594 -0.835 -0.64 -1.1699 -1.12 -1.04 -1.441558442 -1.42835688136903 -1.43362758568071 -1.794 -0.9541 3615525 ACon1_001742 COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H03 mock treatment -3.2278 -3.1 -2.37 -0.3171 -0.267 -0.25 -0.122270742 -0.10906918136903 -0.109471651796422 -1.573 -0.66 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H04 mock treatment -1.4527 -1.33 -1.01 -0.1517 -0.101 -0.09 -0.436507937 -0.42330637636903 -0.424868396878184 -0.8846 -0.8021 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H05 compound treatment -3.0966 -2.97 -2.27 -2.3711 -2.32 -2.15 -2.070866142 -2.05766458136903 -2.06525746079746 -3.7424 -0.9993 3615530 ACon1_001743 COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc5c(=O)oc1c2c53 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H06 compound treatment 0.3143 0.439 0.33 -0.2136 -0.163 -0.15 0.248648649 0.26185020963097 0.262816449264017 0.2578 0.5707 3552916 ACon1_001744 C[C@H](/C=C/C=C(\C)/C(=O)N[C@H]1[C@@H](C)[C@@H](C)OC1=O)[C@H]2CC[C@@]3(C)[C@@H]4CCC5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[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]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)C5(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H07 compound treatment -1.6272 -1.5 -1.15 -2.0568 -2.01 -1.86 -1.666666667 -1.65346510636903 -1.65956647065622 -2.6928 -0.9819 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H08 compound treatment 0.9355 1.06 0.81 0.4261 0.476 0.44 0.728643216 0.74184477663097 0.74458221887232 1.1516 0.9721 3559797 ACon1_001746 CO[C@H]1C[C@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CC(OC(=O)C)C45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H09 compound treatment 0.7412 0.866 0.66 -0.672 -0.622 -0.58 -0.728571429 -0.71536986836903 -0.718009616949261 -0.3655 -0.3226 3615536 ACon1_001747 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]2(C)CO)C(OC7OC(C(O)C(O)C7OC8OCC(O)C(O)C8O)C(=O)O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H10 compound treatment -0.2648 -0.14 -0.11 -0.0797 -0.0294 -0.03 -0.0875 -0.0742984393690304 -0.0745726041172394 -0.1205 -0.9048 3559799 ACon1_001748 C[C@@H]1O[C@@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H11 compound treatment -1.8279 -1.7 -1.3 -0.9381 -0.888 -0.82 -0.791044776 -0.77784321536903 -0.780713493548476 -1.6758 -0.9716 3055308 ACon1_001749 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[C@@H]31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H12 compound treatment -0.9316 -0.807 -0.62 0.3724 0.423 0.39 0.160305344 0.17350690463097 0.174147153298703 -0.029 -0.0386 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H13 compound treatment -2.5702 -2.45 -1.87 -1.2032 -1.15 -1.07 -1.389937107 -1.37673554636903 -1.38181576551799 -2.4916 -0.9749 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H14 compound treatment -2.1186 -1.99 -1.52 -0.821 -0.771 -0.71 -1.02189781 -1.00869624936903 -1.01241838614036 -1.875 -0.9557 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H15 compound treatment -1.7974 -1.67 -1.28 -0.8698 -0.819 -0.76 -0.954887218 -0.94168565736903 -0.945160521892931 -1.7207 -0.9776 3615548 ACon1_001753 COc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)c3cc(C)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H16 compound treatment -2.3253 -2.2 -1.68 -1.8393 -1.79 -1.66 -3.623287671 -3.61008611036903 -3.62340749851483 -4.0179 -0.9293 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H17 compound treatment -0.9872 -0.863 -0.66 -1.0816 -1.03 -0.95 -1.272727273 -1.25952571236903 -1.26417342169815 -1.6612 -0.9683 3615554 ACon1_001755 CC1OC(OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)CC67)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H18 compound treatment -1.253 -1.13 -0.86 -1.0 -0.95 -0.88 -1.038961039 -1.02575947836903 -1.02954457926076 -1.5992 -0.9967 3615558 ACon1_001756 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)c(O)c7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H19 mock treatment -1.2727 -1.15 -0.88 -0.7073 -0.657 -0.61 -0.659090909 -0.64588934836903 -0.648272710550933 -1.2313 -0.9865 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H20 mock treatment -0.8932 -0.769 -0.59 -0.3557 -0.305 -0.28 -0.171875 -0.15867343936903 -0.159258951849797 -0.5938 -0.8859 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H21 compound treatment -2.0 -1.88 -1.43 -1.466 -1.42 -1.31 -1.372384937 -1.35918337636903 -1.36419882718222 -2.3707 -0.9994 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H22 compound treatment -0.1212 0.00343 0.0 -0.1016 -0.0513 -0.05 -0.297169811 -0.28396825036903 -0.285016106616388 -0.1905 -0.6591 3558771 ACon1_001758 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H23 compound treatment -0.5118 -0.387 -0.3 -0.5316 -0.481 -0.45 -0.041237113 -0.0280355523690304 -0.0281390048805694 -0.4441 -0.8295 3615567 ACon1_001759 COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c53)c2c1)C(=O)[C@@H]6CCCN6C4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 H24 compound treatment -0.5977 -0.473 -0.36 -0.7101 -0.66 -0.61 -1.316770186 -1.30356862536903 -1.30837885512598 -1.3165 -0.8845 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I01 compound treatment 0.0152 0.14 0.11 -0.0539 -0.00361 0.0 -0.012738854 4.627066309696E-4 4.64414040277948E-4 0.06 0.5615 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I02 compound treatment -0.5975 -0.473 -0.36 -0.3191 -0.269 -0.25 0.265454545 0.27865610563097 0.279684359813507 -0.1906 -0.3665 3615576 ACon1_001762 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@@H](O)[C@@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I03 compound treatment -2.2842 -2.16 -1.65 -1.7195 -1.67 -1.55 -1.148387097 -1.13518553636903 -1.13937442457977 -2.5016 -0.9886 3555361 ACon1_001763 COCC1C(=O)O[C@H]2C[C@@]3(C)OC(=O)/C(=C/C)/[C@]43CC[C@@](C)(O)CC(=O)[C@]12O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I04 compound treatment -1.0758 -0.951 -0.73 -0.5949 -0.545 -0.5 -0.486486486 -0.47328492536903 -0.475031369083015 -0.9845 -0.9811 3615580 ACon1_001764 CC1(C)C[C@H]2C3=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@@]4(C)[C@]3(C)CC[C@]2(CC1O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I05 mock treatment -0.1508 -0.0261 -0.02 0.0 0.0503 0.05 -0.008064516 0.0051370446309696 0.00515600056812991 0.0184 0.3603 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I06 mock treatment 0.0478 0.172 0.13 0.25 0.3 0.28 0.097744361 0.11094592163097 0.111355317318512 0.3008 0.9194 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I07 compound treatment -1.0054 -0.881 -0.67 -1.0426 -0.992 -0.92 -0.891752577 -0.87855101636903 -0.881792911087643 -1.4276 -0.9914 3615585 ACon1_001765 O[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(O)cc2)O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I08 compound treatment -1.1199 -0.995 -0.76 -0.4852 -0.435 -0.4 -0.5 -0.48679843936903 -0.488594748587523 -0.9531 -0.9639 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I09 compound treatment -1.2707 -1.15 -0.87 -0.7299 -0.68 -0.63 -1.132596685 -1.11939512436903 -1.12352574521417 -1.5169 -0.9745 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I10 compound treatment -6.0541 -5.93 -4.52 -2.6486 -2.6 -2.41 -4.340909091 -4.32770753036903 -4.34367697542686 -6.5093 -0.969 3615592 ACon1_001768 C[C@H]1CCc2ccncc2C(=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)C)[C@@H](O)[C@H](O)[C@]4(C)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I11 compound treatment -1.9265 -1.8 -1.37 -1.1916 -1.14 -1.06 -1.886524823 -1.87332326236903 -1.88023591362932 -2.4895 -0.9733 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I12 compound treatment 0.0692 0.194 0.15 -0.1538 -0.104 -0.1 0.325 0.33820156063097 0.339449540353044 0.226 0.591 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I13 compound treatment -3.7672 -3.64 -2.78 -1.144 -1.09 -1.01 -1.544378698 -1.53117713736903 -1.53682725327853 -3.0768 -0.9229 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I14 compound treatment -2.7292 -2.6 -1.99 -1.2872 -1.24 -1.15 -0.79047619 -0.77727462936903 -0.780142809439298 -2.2592 -0.9324 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I15 compound treatment -2.4416 -2.32 -1.77 -1.6464 -1.6 -1.48 -1.0 -0.98679843936903 -0.990439772187866 -2.4459 -0.9751 3615604 ACon1_001773 O[C@@H]1[C@@H](Oc2c([C@H]3C[C@@H](Oc4cc(O)ccc34)c5ccc(O)c(O)c5)c(O)cc(O)c2C1=O)c6ccc(O)c(O)c6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I16 compound treatment -0.9777 -0.853 -0.65 -0.8901 -0.84 -0.78 -0.682352941 -0.66915138036903 -0.671620580546996 -1.2125 -0.9969 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I17 compound treatment -0.1657 -0.041 -0.03 -0.7101 -0.66 -0.61 -0.398601399 -0.38539983836903 -0.386821981963749 -0.5942 -0.8209 3615612 ACon1_001775 OC[C@H]1O[C@@H](Oc2ccc(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I18 compound treatment -1.0111 -0.886 -0.68 -0.4092 -0.359 -0.33 -0.756410256 -0.74320869536903 -0.745951170534903 -1.0131 -0.9554 3558031 ACon1_001776 COc1ccc(/C=C/C(=O)OC2C(C)OC(OC3C4OC4(CO)C5C3C=COC5OC6OC(CO)C(O)C(O)C6O)C(O)C2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I19 compound treatment 0.784 0.909 0.69 0.9357 0.986 0.91 0.271186441 0.28438800163097 0.285437406780297 1.0922 0.9245 3554120 ACon1_001777 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I20 compound treatment -3.0383 -2.91 -2.22 -2.3837 -2.33 -2.16 -2.589041096 -2.57583953536903 -2.58534450483594 -4.0237 -0.9968 3559162 ACon1_001778 Oc1ccc(cc1)[C@H]2[C@H]([C@@H]3[C@H](c4ccc(O)cc4)c5ccc(O)cc5OC3=O)C(=O)Oc6cc(O)ccc26 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I21 mock treatment -0.8147 -0.69 -0.53 -0.862 -0.812 -0.75 -1.332298137 -1.31909657636903 -1.3239641049981 -1.5023 -0.9326 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I22 mock treatment -3.129 -3.0 -2.29 -2.0705 -2.02 -1.87 -2.708333333 -2.69513177236903 -2.70507693582114 -3.9655 -0.9891 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I23 compound treatment -0.7647 -0.64 -0.49 -0.5374 -0.487 -0.45 0.119205298 0.13240685863097 0.132895446189012 -0.4657 -0.6869 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 I24 compound treatment 0.9571 1.08 0.83 -0.1613 -0.111 -0.1 1.631578947 1.64478050763097 1.26991365579937 1.1504 0.7578 3615620 ACon1_001780 CC(C)C(=C)CCC(C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(=O)C)[C@]12C)[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)C4CC3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J01 compound treatment -2.5288 -2.4 -1.83 -1.5838 -1.53 -1.42 -1.213872832 -1.20067127136903 -1.20510180503289 -2.5748 -0.9849 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J02 compound treatment 0.5231 0.648 0.49 1.3539 1.4 1.11 0.370165746 0.38336730663097 0.384781950087638 1.1499 0.9006 3615625 ACon1_001782 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(OC9OCC(OC%10OCC(O)C(O)C%10O)C(O)C9O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J03 compound treatment -1.5336 -1.41 -1.08 -2.0481 -2.0 -1.85 -0.677165354 -0.66396379336903 -0.666413851106109 -2.0736 -0.9253 3615627 ACon1_001783 CC1(CO)CC(O)[C@@]2(CCC34CC4(C=CC5[C@@]6(C)C[C@@H](O)[C@H](O)C(CO)(CO)C6CC[C@]53C)C2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J04 compound treatment 1.0229 1.15 0.87 0.5882 0.639 0.59 1.218487395 1.23168895563097 1.11932395274563 1.4877 0.9699 3558573 ACon1_001784 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(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J05 mock treatment -3.0865 -2.96 -2.26 -0.013 0.0373 0.03 -0.456521739 -0.44332017836903 -0.444956050752229 -1.5419 -0.6693 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J06 mock treatment -0.0778 0.0469 0.04 -2.5141 -2.46 -2.28 0.089430894 0.10263245463097 0.10301117323288 -1.237 -0.5416 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J07 compound treatment -0.4379 -0.313 -0.24 -0.2436 -0.193 -0.18 -0.629032258 -0.61583069736903 -0.618103141709954 -0.5982 -0.8714 3615632 ACon1_001785 COc1cc(O)cc(C)c1C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J08 compound treatment -0.3402 -0.216 -0.16 0.237 0.287 0.27 -0.587878788 -0.57467722736903 -0.576797813463182 -0.2744 -0.4182 3559809 ACon1_001786 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC2CCC3(C)C(CC[C@@H]4[C@@H]3CCC5(C)C(C(O)CC45O)C6=CC(=O)OC6)C2)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J09 compound treatment -1.9831 -1.86 -1.42 -2.4702 -2.42 -2.24 -2.177777778 -2.16457621736903 -2.1725636057806 -3.3668 -0.9821 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J10 compound treatment -2.0764 -1.95 -1.49 -0.859 -0.809 -0.75 -0.802721088 -0.78951952736903 -0.792432891690886 -1.7497 -0.948 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J11 compound treatment -0.0681 0.0565 0.04 0.3682 0.418 0.39 -0.371757925 -0.35855636436903 -0.359879454277659 0.0409 0.077 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J12 compound treatment -0.4096 -0.285 -0.22 0.1712 0.222 0.21 -0.805755396 -0.79255383536903 -0.795478396430627 -0.4664 -0.5488 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J13 compound treatment -2.8667 -2.74 -2.09 -2.7814 -2.73 -2.53 -3.195876289 -3.18267472836903 -3.19441894834114 -4.5124 -0.9852 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J14 compound treatment -2.1569 -2.03 -1.55 0.0206 0.0709 0.07 -0.416184971 -0.40298341036903 -0.404470438174386 -1.091 -0.6802 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J15 compound treatment -1.0581 -0.933 -0.71 -0.7175 -0.667 -0.62 0.115384615 0.12858617563097 0.129060664688404 -0.6935 -0.7286 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J16 compound treatment -0.5266 -0.402 -0.31 0.0133 0.0636 0.06 -0.247787611 -0.23458605036903 -0.235451683967515 -0.279 -0.7133 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J17 compound treatment -0.5753 -0.451 -0.34 0.3889 0.439 0.41 0.29787234 0.31107390063097 0.312221778007199 0.2165 0.3507 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J18 compound treatment -1.0945 -0.97 -0.74 0.013 0.0634 0.06 -0.342857143 -0.32965558236903 -0.330872027027942 -0.5845 -0.719 3615653 ACon1_001796 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)cc7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J19 compound treatment 2.1824 2.31 1.13 1.378 1.43 1.12 1.446808511 1.46001007163097 1.20828139334629 1.9971 0.9994 3615657 ACon1_001797 COCC1OC(OC(C)(C)C(O)CCC2(C)C/C(=C/3\CCC4C3(C)CC(O)C5OC(CCC45C)C(C)(C)OC6OC(COC)C(O)C(O)C6NC(=O)C)/CCC2O)C(NC(=O)C)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J20 compound treatment 0.1066 0.231 0.18 0.3058 0.356 0.33 0.30994152 0.32314308063097 0.324335493851073 0.4795 0.9686 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J21 mock treatment -4.1598 -4.04 -3.08 -1.5525 -1.5 -1.39 -0.817721519 -0.80451995836903 -0.807488674989306 -3.0471 -0.8771 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J22 mock treatment -1.4188 -1.29 -0.99 -0.3403 -0.29 -0.27 -0.448529412 -0.43532785136903 -0.436934231688355 -0.9774 -0.8784 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J23 compound treatment -0.1117 0.0129 0.01 1.7303 1.78 1.22 0.362162162 0.37536372263097 0.376748832484903 0.9302 0.726 3615664 ACon1_001799 CC(C)CC1NC(=O)C(CC(C)C)N(O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 J24 compound treatment 0.2997 0.424 0.32 0.614 0.664 0.62 -1.012820513 -0.999618952369031 -1.00330759348597 -0.0371 -0.0304 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K01 compound treatment 0.095 0.22 0.17 0.3179 0.368 0.34 -0.784883721 -0.77168216036903 -0.77452970396472 -0.1536 -0.178 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K02 compound treatment -1.051 -0.926 -0.71 -0.2459 -0.196 -0.18 -0.753012048 -0.73981048736903 -0.742540422986985 -0.9414 -0.9042 3615671 ACon1_001802 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K03 compound treatment -0.5467 -0.422 -0.32 -0.2118 -0.161 -0.15 -0.077922078 -0.0647205173690304 -0.064959339132975 -0.3098 -0.8581 3558951 ACon1_001803 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)[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K04 compound treatment -2.5024 -2.38 -1.81 -1.8833 -1.83 -1.7 -1.496598639 -1.48339707836903 -1.48887088360557 -2.8871 -0.9968 3615676 ACon1_001804 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K05 compound treatment -1.5688 -1.44 -1.1 -1.2609 -1.21 -1.12 -0.863013699 -0.84981213836903 -0.852947985271328 -1.7759 -0.993 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K06 compound treatment 1.2408 1.37 0.93 0.4556 0.506 0.47 1.678082192 1.69128375263097 1.28420711816328 1.5514 0.9369 3615680 ACon1_001806 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K07 mock treatment -1.1935 -1.07 -0.82 -0.2421 -0.192 -0.18 0.176056338 0.18925789863097 0.189956269210021 -0.4638 -0.5417 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K08 mock treatment -0.803 -0.678 -0.52 -0.2216 -0.171 -0.16 -0.187755102 -0.17455354136903 -0.175197652175729 -0.4916 -0.8639 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K09 compound treatment -1.9075 -1.78 -1.36 -0.7165 -0.666 -0.62 -0.088669951 -0.0754683903690304 -0.0757468722916519 -1.1854 -0.7925 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K10 compound treatment 0.125 0.25 0.19 -0.0458 0.00456 0.0 -0.008849558 0.0043520026309696 0.00436806172609539 0.1149 0.6031 3615685 ACon1_001808 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]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C\c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K11 compound treatment -2.5401 -2.42 -1.84 -2.2291 -2.18 -2.02 -2.510373444 -2.49717188336903 -2.50638656548689 -3.676 -0.9914 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K12 compound treatment -0.2061 -0.0814 -0.06 -1.5469 -1.5 -1.39 -1.133333333 -1.12013177236903 -1.12426511148006 -1.485 -0.8317 3615689 ACon1_001810 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]1[C@@H](C[C@]3(C)O)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K13 compound treatment 0.3983 0.523 0.4 -0.9888 -0.938 -0.87 0.481060606 0.49426216663097 0.496086017355351 0.0151 0.014 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K14 compound treatment -0.7189 -0.594 -0.45 -0.9213 -0.871 -0.81 -1.147887324 -1.13468576336903 -1.13887280739381 -1.385 -0.9439 3615693 ACon1_001812 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K15 mock treatment -1.2227 -1.1 -0.84 -0.1706 -0.12 -0.11 -0.081481481 -0.0682799203690304 -0.0685318764980512 -0.5877 -0.6929 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K16 mock treatment -0.7522 -0.628 -0.48 -1.2056 -1.16 -1.07 -0.188888889 -0.17568732836903 -0.176335622903275 -0.9959 -0.8403 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K17 compound treatment -3.1136 -2.99 -2.28 -2.8038 -2.75 -2.55 -3.153439153 -3.14023759236903 -3.15182521730624 -4.6086 -0.9908 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K18 compound treatment -0.2422 -0.118 -0.09 -0.7525 -0.702 -0.65 -0.568345324 -0.55514376336903 -0.557192270059029 -0.7489 -0.8698 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K19 compound treatment -1.5124 -1.39 -1.06 -1.0598 -1.01 -0.93 -0.724137931 -0.71093637036903 -0.713559759132377 -1.5631 -0.9877 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K20 compound treatment -2.5324 -2.41 -1.84 -2.2308 -2.18 -2.02 -1.2 -1.18679843936903 -1.191177781628 -2.9142 -0.9784 3558198 ACon1_001816 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)c(O)c6)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K21 compound treatment -3.66 -3.54 -2.7 -1.6364 -1.59 -1.47 -2.236263736 -2.22306217536903 -2.2312653797262 -3.6937 -0.9729 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K22 compound treatment -0.5061 -0.381 -0.29 -0.6272 -0.577 -0.53 -0.35678392 -0.34358235936903 -0.344850194492425 -0.6756 -0.9661 3615705 ACon1_001818 C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K23 mock treatment -2.2396 -2.11 -1.61 -2.4745 -2.42 -2.24 -3.063953488 -3.05075192736903 -3.06200934597861 -3.9957 -0.9685 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 K24 mock treatment -1.3889 -1.26 -0.96 -1.4174 -1.37 -1.27 -0.830882353 -0.81768079236903 -0.820698073087967 -1.7617 -0.9838 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L01 compound treatment -2.8198 -2.7 -2.06 -1.1209 -1.07 -0.99 -0.9375 -0.92429843936903 -0.927709144237823 -2.2954 -0.9314 3557532 ACon1_001819 C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L02 compound treatment -2.1263 -2.0 -1.53 -0.3834 -0.333 -0.31 -0.75308642 -0.73988485936903 -0.742615069423175 -1.4887 -0.8624 3615710 ACon1_001820 COc1c(O)c2c(=O)c(O)c(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L03 compound treatment -3.2669 -3.14 -2.4 -5.1657 -5.12 -4.74 -4.076923077 -4.06372151636903 -4.07871684057488 -6.474 -0.967 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L04 compound treatment 1.9963 2.12 1.1 0.8786 0.929 0.86 0.484126984 0.49732854463097 0.499163710434906 1.4201 0.9575 3615716 ACon1_001822 C[C@@]1([C@H](O)CC[C@]2(C)C3CCC(=C)[C@H](C=C)[C@@H]3CC[C@@]12O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L05 compound treatment -2.6095 -2.48 -1.9 -2.0229 -1.97 -1.83 -1.510638298 -1.49743673736903 -1.50296234960996 -3.0171 -0.9952 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L06 compound treatment 0.1967 0.321 0.25 -0.1366 -0.0863 -0.08 0.335365854 0.34856741463097 0.349853644843579 0.2975 0.6844 3557431 ACon1_001824 CC(C)CCCCCCCCC/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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L07 mock treatment -1.3632 -1.24 -0.95 -0.3314 -0.281 -0.26 -0.340277778 -0.32707621736903 -0.328283144049344 -0.8855 -0.8565 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L08 mock treatment -0.8333 -0.709 -0.54 -0.2865 -0.236 -0.22 0.012820513 0.0260220736309696 0.0261180963109276 -0.4234 -0.7251 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L09 compound treatment 0.2989 0.423 0.32 -0.2447 -0.194 -0.18 -0.282178218 -0.26897665736903 -0.269969193930605 -0.0732 -0.1598 3615722 ACon1_001825 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(=O)C)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L10 compound treatment 0.1895 0.314 0.24 -0.0018 0.0485 0.04 0.239583333 0.25278489363097 0.253717681820088 0.3108 0.8832 3559811 ACon1_001826 C[C@H]1O[C@H](C[C@H](OC(=O)C)[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)OC4CC(O)C5(C)C(CC[C@@H]6[C@@H]5CCC7(C)C(CCC67O)C8=CC(=O)OC8)C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L11 compound treatment -3.0112 -2.89 -2.2 -1.2565 -1.21 -1.12 -1.579545455 -1.56634389436903 -1.57212377727176 -2.8243 -0.9647 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L12 compound treatment -0.3558 -0.231 -0.18 0.1689 0.219 0.2 -0.18125 -0.16804843936903 -0.168668546042304 -0.082 -0.2584 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L13 compound treatment -0.0161 0.109 0.08 1.0453 1.1 0.99 0.458333333 0.47153489363097 0.473274879645238 0.8943 0.8108 3557341 ACon1_001829 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)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](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@@]91CC[C@@](C)(CO)O9 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L14 compound treatment 0.9394 1.06 0.81 0.8873 0.938 0.87 0.5625 0.57570156063097 0.577825926563207 1.3037 0.9863 3615729 ACon1_001830 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OCC(OC5C(O)C(O[C@H]6CC[C@]7(C)C8CC(OC(=O)c9ccccc9)[C@]%10(C)[C@@](O)(CC[C@]%10(O)[C@]8(O)CC=C7C6)C(=O)C)OC(CO)C5OC%11OC(CO)C(O)C(O)C%11O)C4OC)OC(C)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L15 mock treatment -1.8259 -1.7 -1.3 -2.1905 -2.14 -1.98 -1.492424242 -1.47922268136903 -1.48468108288361 -2.7509 -0.9839 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L16 mock treatment -1.2698 -1.15 -0.87 -0.2657 -0.215 -0.2 -0.584 -0.57079843936903 -0.57290471255238 -0.9505 -0.8935 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L17 compound treatment 0.119 0.244 0.19 -0.6296 -0.579 -0.54 -0.5 -0.48679843936903 -0.488594748587523 -0.4844 -0.6467 3559248 ACon1_001831 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L18 compound treatment -1.4079 -1.28 -0.98 -1.2556 -1.21 -1.12 -0.202702703 -0.18950114236903 -0.190200410528956 -1.3195 -0.8815 3615734 ACon1_001832 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(COC(=O)c6cc(O)c(O)c(O)c6)C5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L19 compound treatment -3.8237 -3.7 -2.82 -4.5349 -4.48 -4.15 -4.331550802 -4.31834924136903 -4.33428415389873 -6.5296 -0.9844 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L20 compound treatment -2.7555 -2.63 -2.01 -0.5478 -0.498 -0.46 -0.217948718 -0.20474715736903 -0.205502684043928 -1.5437 -0.7458 3615742 ACon1_001834 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L21 compound treatment -1.7097 -1.59 -1.21 -1.5234 -1.47 -1.36 -2.159574468 -2.14637290736903 -2.1542931247075 -2.7296 -0.9672 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L22 compound treatment -1.1492 -1.02 -0.78 -0.5305 -0.48 -0.44 -0.407932011 -0.39473045036903 -0.39618702436244 -0.9368 -0.9532 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L23 mock treatment -4.3987 -4.27 -3.26 -1.9193 -1.87 -1.73 -2.106666667 -2.09346510636903 -2.10119009142452 -4.0953 -0.964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 L24 mock treatment -0.8846 -0.76 -0.58 -0.6372 -0.587 -0.54 0.0 0.0132015606309696 0.0132502750128206 -0.6409 -0.8063 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M01 compound treatment -2.5954 -2.47 -1.89 -0.1486 -0.0983 -0.09 -0.735849057 -0.72264749636903 -0.72531409974009 -1.5599 -0.7714 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M02 compound treatment 2.1123 2.24 1.12 0.1207 0.171 0.16 0.524822695 0.53802425563097 0.540009590529362 1.0494 0.8377 3615752 ACon1_001838 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M03 compound treatment -3.3894 -3.26 -2.49 -3.0085 -2.96 -2.74 -2.506329114 -2.49312755336903 -2.50232731171829 -4.4646 -0.999 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M04 compound treatment -0.1263 -0.00167 0.0 0.0172 0.0675 0.06 -0.146067416 -0.13286585536903 -0.133356136646702 -0.0416 -0.2828 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M05 compound treatment -0.0759 0.0487 0.04 -0.7937 -0.743 -0.69 -0.975609756 -0.96240819536903 -0.965959527036269 -0.9336 -0.7868 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M06 compound treatment -0.4689 -0.344 -0.26 -0.3538 -0.304 -0.28 -0.41875 -0.40554843936903 -0.407044932252467 -0.5489 -0.9801 3615758 ACon1_001842 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)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M07 compound treatment 0.1489 0.274 0.21 -0.0138 0.0365 0.03 0.252964427 0.26616598763097 0.267148152688545 0.2943 0.8637 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M08 compound treatment -1.6103 -1.49 -1.13 -0.4659 -0.416 -0.38 -0.516129032 -0.50292747136903 -0.504783297476904 -1.1682 -0.8991 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M09 mock treatment -0.9034 -0.779 -0.59 -0.641 -0.591 -0.55 -0.362962963 -0.34976140236903 -0.35105203845275 -0.8616 -0.9783 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M10 mock treatment -0.1962 -0.0715 -0.05 0.1377 0.188 0.17 0.197215777 0.21041733763097 0.211193787538671 0.1909 0.6841 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M11 compound treatment -1.7692 -1.64 -1.25 -2.051 -2.0 -1.85 -1.68125 -1.66804843936903 -1.67420361684333 -2.7607 -0.9879 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M12 compound treatment -2.4514 -2.33 -1.78 -1.4149 -1.36 -1.26 -1.816793893 -1.80359233236903 -1.81024767320627 -2.7998 -0.9883 3615770 ACon1_001846 CC1CC(=O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M13 mock treatment -0.8129 -0.688 -0.53 -0.3554 -0.305 -0.28 -0.236686391 -0.22348483036903 -0.224309499941729 -0.5958 -0.9352 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M14 mock treatment 0.0072 0.132 0.1 0.5023 0.553 0.51 0.263414634 0.27661619463097 0.277636921445632 0.5138 0.8697 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M15 compound treatment -2.5208 -2.4 -1.83 -2.3 -2.25 -2.08 -1.348387097 -1.33518553636903 -1.34011243401991 -3.0321 -0.9848 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M16 compound treatment -1.724 -1.6 -1.22 -1.6441 -1.59 -1.48 -1.841121495 -1.82791993436903 -1.83466504520593 -2.6159 -0.9864 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M17 compound treatment -3.1168 -2.99 -2.28 -2.3913 -2.34 -2.17 -4.615384615 -4.60218305436903 -4.61916532706585 -5.2367 -0.9368 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M18 compound treatment -1.5972 -1.47 -1.12 -1.6403 -1.59 -1.47 -1.360544218 -1.34734265736903 -1.35231441537022 -2.2795 -0.994 3615780 ACon1_001850 CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M19 compound treatment 0.1421 0.267 0.2 0.1497 0.2 0.19 0.180257511 0.19345907163097 0.194172944736689 0.3366 0.9993 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M20 compound treatment -1.9595 -1.83 -1.4 -0.8889 -0.839 -0.78 -0.232227488 -0.21902592736903 -0.219834143379196 -1.3836 -0.8561 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M21 compound treatment -1.4205 -1.3 -0.99 -1.3374 -1.29 -1.19 -1.160583942 -1.14738238136903 -1.15161627651352 -1.9239 -0.9969 3615790 ACon1_001853 CC1C[C@]2(CC3C(C)(C)[C@@]4(C[C@]53CN2C1=O)C(=O)Nc6c4ccc7OC(C)(C)CC(=O)c67)C(=O)N5C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M22 compound treatment -1.3319 -1.21 -0.92 -1.144 -1.09 -1.01 -0.759615385 -0.74641382436903 -0.749168126612197 -1.5491 -0.9926 3557357 ACon1_001854 CC(C)[C@@H](OC(=O)C)c1nc2ccccc2c(=O)n1[C@@H]3C[C@]4(OC3=O)[C@H]5N(O)[C@@H](C)C(=O)N5c6ccccc64 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M23 compound treatment -1.7119 -1.59 -1.21 -1.716 -1.67 -1.54 -1.899328859 -1.88612729836903 -1.89308719712651 -2.6827 -0.9842 3559013 ACon1_001855 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2c4c(O)cc(O)c5c(=O)cc(oc45)c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 M24 compound treatment -0.7009 -0.576 -0.44 -0.4101 -0.36 -0.33 -0.49137931 -0.47817774936903 -0.47994224783452 -0.7233 -0.9892 3559205 ACon1_001856 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@@H](OC[C@H]23)c4cc(OC)c(OC)c(OC)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N01 compound treatment -0.5771 -0.452 -0.35 -0.5759 -0.526 -0.49 -0.585106383 -0.57190482236903 -0.574015178157872 -0.8117 -0.9804 3615795 ACon1_001857 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(C)O)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N02 compound treatment -1.2462 -1.12 -0.86 0.2025 0.253 0.23 -0.397350993 -0.38414943236903 -0.385566961906589 -0.5815 -0.6011 3615797 ACon1_001858 C[C@@H]1OC(=O)[C@]2(C(=C)[C@@]3(C)OC(=O)[C@@]12O)C4(C)CC[C@]5(C=CC(=O)OC5(C)C)C(=C4[C@H]3OC(=O)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N03 compound treatment -1.486 -1.36 -1.04 -0.7529 -0.703 -0.65 -0.598425197 -0.58522363636903 -0.587383139210189 -1.3145 -0.9671 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N04 compound treatment -0.161 -0.0363 -0.03 0.0667 0.117 0.11 0.436619718 0.44982127863097 0.451481140380991 0.3072 0.6605 3615805 ACon1_001860 COc1cc(ccc1O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc3ccc(/C=C/CO)cc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N05 compound treatment -0.2356 -0.111 -0.08 0.4993 0.55 0.51 0.395833333 0.40903489363097 0.410544251695196 0.482 0.731 3615808 ACon1_001861 C/C(=C\Cc1c(O)ccc2ccc(=O)oc12)/CO[C@@H]3O[C@H](COC(=O)CC(=O)OC[C@H]4O[C@@H](OC(C)(C)C5Cc6cc7cc(O)c(=O)oc7cc6O5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N06 compound treatment -0.4279 -0.303 -0.23 -1.1944 -1.14 -1.06 -0.801587302 -0.78838574136903 -0.79129492196703 -1.2021 -0.8955 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N07 compound treatment -1.8902 -1.77 -1.35 -0.7295 -0.679 -0.63 -0.649635036 -0.636433475369031 -0.638781944933239 -1.5098 -0.9329 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N08 compound treatment 1.0059 1.13 0.86 0.6298 0.68 0.63 1.131832797 1.14503435763097 1.08102522646352 1.4844 0.9777 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N09 mock treatment -2.5912 -2.47 -1.88 -1.3884 -1.34 -1.24 -1.26035503 -1.24715346936903 -1.2517555245375 -2.5248 -0.9794 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N10 mock treatment -2.0833 -1.96 -1.49 -0.2878 -0.237 -0.22 -0.387323944 -0.37412238336903 -0.375502912622495 -1.2067 -0.7751 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N11 compound treatment -0.4677 -0.343 -0.26 -0.2658 -0.216 -0.2 -1.369565217 -1.35636365636903 -1.36136870228233 -1.0524 -0.7514 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N12 compound treatment 0.3205 0.445 0.34 0.2632 0.313 0.29 0.798507463 0.81170902363097 0.814704268241391 0.8341 0.8976 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N13 mock treatment -4.3452 -4.22 -3.22 -1.6564 -1.61 -1.49 -0.704663212 -0.69146165136903 -0.694013177500047 -3.1188 -0.8628 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N14 mock treatment -1.4323 -1.31 -1.0 -0.5455 -0.495 -0.46 -0.414814815 -0.40161325436903 -0.403095226234073 -1.0736 -0.9177 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N15 compound treatment -2.132 -2.01 -1.53 -2.3991 -2.35 -2.17 -1.298387097 -1.28518553636903 -1.28992793165987 -2.8848 -0.9758 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N16 compound treatment 2.1433 2.27 1.12 -0.2261 -0.176 -0.16 1.746666667 1.75986822763097 1.30448715616746 1.3082 0.7563 3615816 ACon1_001868 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(OC(=O)C)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N17 compound treatment 0.1142 0.239 0.18 0.379 0.429 0.4 0.628099174 0.64130073463097 0.643667164611593 0.7064 0.9077 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N18 compound treatment -1.1919 -1.07 -0.81 -0.3791 -0.329 -0.3 -0.237288136 -0.22408657536903 -0.224913465409182 -0.7759 -0.8639 3615824 ACon1_001870 C/C(=C\Cc1c(O)cc2oc(C)cc(=O)c2c1O)/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N19 compound treatment 2.2692 2.39 1.14 1.8046 1.85 1.24 2.090322581 2.10352414163097 1.39378447709792 2.1826 0.9967 3615829 ACon1_001871 COCC1OC(OC(C)(C)C2CCC3(C)C4CC/C(=C\5/CCC(O)C(C)(CCC(O)C(C)(C)O)C5)/C4(C)CC(O)C3O2)C(NC(=O)C)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N20 compound treatment 1.7152 1.84 1.05 0.8616 0.912 0.84 1.534246575 1.54744813563097 1.23846375103699 1.8078 0.9883 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N21 compound treatment -1.2098 -1.09 -0.83 -1.105 -1.05 -0.98 -1.076923077 -1.06372151636903 -1.06764669897282 -1.6584 -0.9947 3554654 ACon1_001873 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](O)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N22 compound treatment 1.1964 1.32 0.92 1.1655 1.22 1.04 1.532894737 1.54609629763097 1.23801153391681 1.8491 0.9926 3558591 ACon1_001874 CC(=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N23 compound treatment 0.6172 0.742 0.57 0.4196 0.47 0.44 0.736 0.74920156063097 0.751966149752526 1.0122 0.9761 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 N24 compound treatment 1.375 1.5 0.97 1.5113 1.56 1.16 1.510204082 1.52340564263097 1.23035510185864 1.9423 0.9952 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O01 compound treatment 0.4618 0.586 0.45 0.2928 0.343 0.32 0.148373984 0.16157554463097 0.162171766017134 0.5354 0.9356 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O02 compound treatment 0.1318 0.256 0.2 0.4393 0.49 0.45 0.282051282 0.29525284263097 0.296342339556415 0.5458 0.9478 3615852 ACon1_001878 C[C@@H]1O[C@@H](OC2C(O)C(O)C(CO)OC2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)C(O)C(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)[C@H](O)[C@H](O)[C@H]1OC9OCC(O)C(O)C9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O03 compound treatment 0.5775 0.702 0.54 0.5179 0.568 0.53 0.694029851 0.70723141163097 0.709841128921696 1.023 0.9899 3552644 ACon1_001879 C[C@@H]1C[C@]2(O[C@H](O)[C@@]3(C)O[C@H]32)O[C@H]4C[C@@]5(C)[C@@H]6CC[C@@H]7[C@]8(C[C@@]68C[C@@H](OC(=O)C)[C@]5(C)[C@H]41)CC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C7(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O04 compound treatment -1.9264 -1.8 -1.37 -1.342 -1.29 -1.2 -0.49047619 -0.47727462936903 -0.479035795279092 -1.7609 -0.9345 3615859 ACon1_001880 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[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O05 compound treatment -1.9693 -1.84 -1.41 -1.3885 -1.34 -1.24 -0.451612903 -0.43841134236903 -0.440029100915688 -1.7821 -0.9252 3558011 ACon1_001881 CC(=O)OC[C@]1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)[C@@H](O)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O06 compound treatment -0.5146 -0.39 -0.3 -0.1989 -0.149 -0.14 -0.426573427 -0.41337186636903 -0.414897228067368 -0.4908 -0.9281 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O07 compound treatment -1.1408 -1.02 -0.78 -0.7717 -0.721 -0.67 -0.463157895 -0.44995633436903 -0.4516166944811 -1.0941 -0.978 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O08 compound treatment -2.4427 -2.32 -1.77 -1.8701 -1.82 -1.69 -1.612903226 -1.59970166536903 -1.60560464002126 -2.9211 -0.9992 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O09 compound treatment -1.4061 -1.28 -0.98 -0.4209 -0.371 -0.34 0.057591623 0.0707931836309696 0.0710544138200547 -0.7217 -0.6947 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O10 compound treatment -0.4586 -0.334 -0.25 -0.1492 -0.0989 -0.09 -0.125 -0.11179843936903 -0.112210980887265 -0.2648 -0.9033 3615878 ACon1_001886 CC1C(C)c2cccnc2C(=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)C)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O11 mock treatment -1.4539 -1.33 -1.01 -1.1127 -1.06 -0.98 -0.848275862 -0.83507430136903 -0.838155764957162 -1.6375 -0.9967 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O12 mock treatment -0.3008 -0.176 -0.13 -0.1806 -0.13 -0.12 -0.348148148 -0.33494658736903 -0.336182556086131 -0.3413 -0.8944 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O13 compound treatment 0.4969 0.622 0.47 0.3117 0.362 0.34 -0.055214724 -0.0420131633690304 -0.0421681939249123 0.443 0.7608 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O14 compound treatment -0.2466 -0.122 -0.09 -0.691 -0.641 -0.59 -1.012578616 -0.999377055369031 -1.00306480387463 -0.9754 -0.8343 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O15 compound treatment -1.0884 -0.964 -0.74 -0.6737 -0.623 -0.58 -1.131386861 -1.11818530036903 -1.12231145690651 -1.4058 -0.9624 3558264 ACon1_001889 O[C@@H]1C[C@](C[C@@H](O)[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O16 compound treatment -1.788 -1.66 -1.27 -1.5781 -1.53 -1.41 -0.875621891 -0.86242033036903 -0.865602702094924 -2.0494 -0.9813 3615891 ACon1_001890 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O17 compound treatment -2.624 -2.5 -1.91 -1.7265 -1.68 -1.55 -1.742331288 -1.72912972736903 -1.73551029767913 -2.9993 -0.9965 3615895 ACon1_001891 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O18 compound treatment -1.5053 -1.38 -1.05 -0.7737 -0.723 -0.67 -0.601398601 -0.58819704036903 -0.590367515211296 -1.3358 -0.9673 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O19 compound treatment -0.8431 -0.718 -0.55 -0.7669 -0.717 -0.66 -0.509803922 -0.49660236136903 -0.498434847522454 -0.9874 -0.9927 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O20 compound treatment -1.193 -1.07 -0.82 -1.0063 -0.956 -0.89 -0.678321678 -0.66512011736903 -0.667574441996248 -1.3672 -0.9935 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O21 compound treatment 0.063 0.188 0.14 0.4983 0.549 0.51 0.372093023 0.38529458363097 0.386716338830737 0.5992 0.9158 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O22 compound treatment -2.0985 -1.97 -1.51 -0.8434 -0.793 -0.73 -0.516339869 -0.50313830836903 -0.504994912475386 -1.5852 -0.9057 3559164 ACon1_001896 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O23 compound treatment -0.9432 -0.819 -0.62 -1.0479 -0.998 -0.92 -0.470588235 -0.45738667436903 -0.459074452786417 -1.159 -0.9611 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 O24 compound treatment -1.2148 -1.09 -0.83 -1.192 -1.14 -1.06 -1.051470588 -1.03826902736903 -1.04210028908703 -1.6923 -0.9945 3557540 ACon1_001898 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P01 compound treatment -2.0929 -1.97 -1.5 -1.0179 -0.968 -0.9 -1.324840764 -1.31163920336903 -1.31647921393973 -2.1446 -0.9797 3615923 ACon1_001899 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P02 compound treatment 1.1772 1.3 0.92 0.6404 0.691 0.64 0.689473684 0.70267524463097 0.705268149450412 1.3052 0.988 3615928 ACon1_001900 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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P03 compound treatment 0.3499 0.475 0.36 0.1221 0.172 0.16 0.384615385 0.39781694563097 0.399284908937581 0.5318 0.9459 3615934 ACon1_001901 CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C(=O)O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC8OCC(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P04 compound treatment 2.441 2.57 1.17 0.3262 0.377 0.35 0.083333333 0.0965348936309696 0.0968911119449811 0.931 0.762 3615941 ACon1_001902 CCC(C)CCCCCCCCC1CC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P05 compound treatment 0.6019 0.727 0.55 -0.0197 0.0306 0.03 0.536231884 0.54943344463097 0.551460879975293 0.6548 0.8368 3615944 ACon1_001903 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(OC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(OC)C8O)C(C)O7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P06 compound treatment -1.0207 -0.896 -0.68 -1.368 -1.32 -1.22 -0.554216867 -0.54101530636903 -0.543011678385826 -1.4128 -0.9416 3553131 ACon1_001904 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(cn(O)c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P07 compound treatment -0.27 -0.145 -0.11 -0.3803 -0.33 -0.31 -0.148648649 -0.13544708836903 -0.135946894518308 -0.319 -0.9052 3615949 ACon1_001905 COC1OC(OC)C(O)(CC[C@@]2(O)[C@H](C)C[C@@H](O)C3[C@@](C)(CO)CCC[C@]32C)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P08 compound treatment -0.6806 -0.556 -0.42 -0.7049 -0.655 -0.61 0.298029557 0.31123111763097 0.31237957514535 -0.4146 -0.5162 3557451 ACon1_001906 C[C@@]12C[C@H](O)C3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P09 compound treatment -2.3011 -2.18 -1.66 -1.9101 -1.86 -1.72 -2.604060914 -2.59085935336903 -2.6004197466733 -3.4545 -0.9776 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P10 compound treatment -1.546 -1.42 -1.08 -0.9344 -0.884 -0.82 -1.688559322 -1.67535776136903 -1.68153991058652 -2.0697 -0.9573 3559822 ACon1_001908 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C)C(=O)OC7OC(CO)C(OC8OCC(OC9OC(CO)C(O)C(O)C9O)C(OC%10OCC(O)C(O)C%10O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC%11OCC(O)C(O)C%11O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P11 mock treatment -2.2541 -2.13 -1.63 -1.0 -0.95 -0.88 -0.747524752 -0.73432319136903 -0.737032878605741 -1.8714 -0.9408 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P12 mock treatment -0.9412 -0.817 -0.62 -0.4261 -0.376 -0.35 0.0 0.0132015606309696 0.0132502750128206 -0.553 -0.7747 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P13 compound treatment -3.5787 -3.45 -2.64 -2.5202 -2.47 -2.29 -2.034965035 -2.02176347436903 -2.02922387701808 -4.0138 -0.9943 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P14 compound treatment -2.1195 -1.99 -1.52 -0.3309 -0.281 -0.26 -0.315068493 -0.30186693236903 -0.302980835597798 -1.2038 -0.765 3615963 ACon1_001910 OCC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CC/C(=C/[C@H]4OC(=O)C(=C)[C@@H]41)/CO[C@@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P15 compound treatment -0.1212 0.00343 0.0 -0.1902 -0.14 -0.13 -0.291666667 -0.27846510636903 -0.279492655755276 -0.2346 -0.7616 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P16 compound treatment 1.9283 2.05 1.09 0.7345 0.785 0.73 0.695652174 0.70885373463097 0.711469438370141 1.4588 0.9793 3615970 ACon1_001912 CC1(C)C(CCC2(C)C3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C=C)C=C3CCC12)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P17 compound treatment -1.7585 -1.63 -1.25 -2.3399 -2.29 -2.12 -1.56 -1.54679843936903 -1.55250619862025 -2.8402 -0.9765 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P18 compound treatment -1.2595 -1.13 -0.87 -0.71 -0.66 -0.61 -1.129411765 -1.11621020436903 -1.12032907270904 -1.4995 -0.9723 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P19 compound treatment 1.8556 1.98 1.08 0.9026 0.953 0.88 1.456375839 1.46957739963097 1.21167895656867 1.8299 0.9919 3615980 ACon1_001915 CCC(C)C(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C(O)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P20 compound treatment 0.3714 0.496 0.38 -0.5177 -0.467 -0.43 0.85443038 0.86763194063097 0.870833543444721 0.4714 0.4518 3615986 ACon1_001916 C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(C(O)C[C@]76C)C(=O)OC9OCC(O)C(O)C9O)C4(C)C)O[C@@H]3COC%10OCC(O)C(OC%11OCC(O)C(O)C%11O)C%10O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P21 compound treatment -1.712 -1.59 -1.21 -1.4615 -1.41 -1.31 -1.860927152 -1.84772559136903 -1.8545437860151 -2.5245 -0.9816 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P22 compound treatment -1.4221 -1.3 -0.99 -1.2066 -1.16 -1.07 -1.305856833 -1.29265527236903 -1.29742523133829 -1.9388 -0.9933 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P23 compound treatment -4.5275 -4.4 -3.36 -3.0148 -2.96 -2.75 -3.194444444 -3.18124288336903 -3.19298181976551 -5.3681 -0.9965 3559104 ACon1_001919 COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2295 P24 compound treatment -0.8435 -0.719 -0.55 0.0486 0.0989 0.09 -0.575757576 -0.56255601536903 -0.564631873618772 -0.5898 -0.7442 3558533 ACon1_001920 OC[C@H]1O[C@@H](OC2OC=C3[C@@H](C[C@H]4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A01 compound treatment -2.9598 -2.84 -2.16 -1.2074 -1.16 -1.07 -0.840236686 -0.82703512536903 -0.830086924018268 -2.347 -0.9193 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A02 compound treatment -2.2435 -2.12 -1.62 -1.6204 -1.57 -1.45 -2.067264574 -2.05406301336903 -2.06164260284155 -2.9632 -0.9889 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A03 compound treatment -0.0155 0.109 0.08 -0.6613 -0.611 -0.57 -0.767295597 -0.754094036369031 -0.756876678956988 -0.7155 -0.7543 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A04 compound treatment 1.6778 1.8 1.04 0.8292 0.879 0.81 2.465517241 2.47871880163097 1.47293383952651 1.9214 0.971 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A05 compound treatment -1.9773 -1.85 -1.41 -1.0964 -1.05 -0.97 -1.392307692 -1.37910613136903 -1.38419509808854 -2.1747 -0.9872 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A06 compound treatment -1.8197 -1.7 -1.29 -0.5551 -0.505 -0.47 -1.376 -1.36279843936903 -1.36782722993532 -1.8064 -0.9313 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A07 compound treatment -3.3077 -3.18 -2.43 -2.47 -2.42 -2.24 -1.511705686 -1.49850412536903 -1.50403367632207 -3.5643 -0.9817 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A08 compound treatment -0.8909 -0.766 -0.58 -0.6164 -0.566 -0.52 -0.483443709 -0.47024214836903 -0.471977364092264 -0.9127 -0.9962 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A09 compound treatment -1.4935 -1.37 -1.04 -1.0066 -0.956 -0.89 -0.511278195 -0.49807663436903 -0.499914560659411 -1.403 -0.9624 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A10 compound treatment -0.8244 -0.7 -0.53 -0.8664 -0.816 -0.76 -0.616915423 -0.60371386236903 -0.605941595016881 -1.0944 -0.9895 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A11 compound treatment -1.1216 -0.997 -0.76 -0.9818 -0.932 -0.86 -0.932926829 -0.91972526836903 -0.923119098020976 -1.4702 -0.9969 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A12 compound treatment -1.2519 -1.13 -0.86 -0.4878 -0.437 -0.41 -0.539130435 -0.52592887436903 -0.527869576739656 -1.0353 -0.952 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A13 mock treatment -3.1154 -2.99 -2.28 -0.3158 -0.265 -0.25 -0.037433155 -0.0242315943690304 -0.024321010096 -1.4736 -0.6419 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A14 mock treatment -0.2465 -0.122 -0.09 -0.0645 -0.0142 -0.01 0.041666667 0.0548682276309696 0.0550706939807459 -0.0295 -0.2709 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A15 compound treatment -0.5484 -0.424 -0.32 -0.7222 -0.672 -0.62 -0.198630137 -0.18542857636903 -0.186112816568188 -0.6534 -0.9006 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A16 compound treatment 0.3172 0.442 0.34 0.7721 0.822 0.76 1.469798658 1.48300021863097 1.21640532608432 1.3366 0.9067 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A17 compound treatment -2.0392 -1.91 -1.46 -0.5541 -0.504 -0.47 -0.525423729 -0.51222216836903 -0.51411229234755 -1.4096 -0.8715 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A18 compound treatment -1.6689 -1.54 -1.18 -0.3952 -0.345 -0.32 -1.071428571 -1.05822701036903 -1.06213191798633 -1.478 -0.9133 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A19 compound treatment -2.9133 -2.79 -2.13 -1.3297 -1.28 -1.18 -1.508833922 -1.49563236136903 -1.50115131537736 -2.7793 -0.9714 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A20 compound treatment -1.0067 -0.882 -0.67 -0.5857 -0.535 -0.5 -0.210526316 -0.19732475536903 -0.198052893030206 -0.7892 -0.9186 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A21 compound treatment -2.0671 -1.94 -1.48 -1.1642 -1.11 -1.03 -1.47826087 -1.46505930936903 -1.47046544737241 -2.3003 -0.9877 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A22 compound treatment -3.0828 -2.96 -2.26 -2.9464 -2.9 -2.68 -2.944099379 -2.93089781836903 -2.9417129696592 -4.55 -0.9943 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A23 compound treatment -2.8867 -2.76 -2.11 -2.25 -2.2 -2.04 -2.284768212 -2.27156665136903 -2.27994883953209 -3.7092 -0.9989 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 A24 compound treatment -0.6111 -0.486 -0.37 -0.0776 -0.0273 -0.03 0.330508475 0.34371003563097 0.344978341885797 -0.0297 -0.0586 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B01 compound treatment -1.7683 -1.64 -1.25 -1.0539 -1.0 -0.93 -0.967213115 -0.95401155436903 -0.957531902034652 -1.8135 -0.9903 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B02 compound treatment -0.6584 -0.534 -0.41 0.4276 0.478 0.44 0.191176471 0.20437803163097 0.205132196214471 0.1388 0.2184 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B03 compound treatment -1.3524 -1.23 -0.94 -1.7089 -1.66 -1.54 -0.295774648 -0.28257308736903 -0.283615795399066 -1.5914 -0.8738 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B04 compound treatment -0.0988 0.0259 0.02 0.2241 0.274 0.25 0.43715847 0.45036003063097 0.4520218804013 0.4191 0.8076 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B05 compound treatment 0.3913 0.516 0.39 0.2289 0.279 0.26 0.554945055 0.56814661563097 0.570243103459558 0.7058 0.9543 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B06 compound treatment -2.6354 -2.51 -1.92 -2.4197 -2.37 -2.19 -1.224 -1.21079843936903 -1.21526634276082 -3.0745 -0.9741 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B07 compound treatment 2.4688 2.59 1.17 1.784 1.83 1.24 1.986206897 1.99940845763097 1.36868547638567 2.181 0.9979 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B08 compound treatment 0.1222 0.247 0.19 0.5642 0.615 0.57 1.788888889 1.80209044963097 1.31652321940603 1.1974 0.8277 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B09 compound treatment -0.7972 -0.673 -0.51 -0.1859 -0.136 -0.13 -0.056962025 -0.0437604643690304 -0.0439219425480761 -0.3942 -0.7435 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B10 compound treatment -4.256 -4.13 -3.15 -5.7471 -5.7 -5.28 -2.257731959 -2.24453039836903 -2.25281282148239 -6.1664 -0.9421 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B11 compound treatment -3.3406 -3.22 -2.45 -1.79 -1.74 -1.61 -2.785714286 -2.77251272536903 -2.78274342819015 -3.9535 -0.9774 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B12 compound treatment 0.4437 0.568 0.43 0.913 0.963 0.89 0.567375887 0.58057744763097 0.582719805816382 1.1018 0.9578 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B13 mock treatment -2.2655 -2.14 -1.63 -0.7625 -0.712 -0.66 -0.798994975 -0.785793414369031 -0.788693029158041 -1.7793 -0.9218 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B14 mock treatment -0.8782 -0.754 -0.58 0.0784 0.129 0.12 -0.048611111 -0.0354095503690304 -0.0355402132812472 -0.2837 -0.4822 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B15 compound treatment -1.5846 -1.46 -1.11 -1.4115 -1.36 -1.26 -0.72027972 -0.70707815936903 -0.709687311151676 -1.7807 -0.9753 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B16 compound treatment -1.125 -1.0 -0.76 -0.0784 -0.0281 -0.03 -0.121212121 -0.10801056036903 -0.108409124434965 -0.5184 -0.6719 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B17 compound treatment -2.6605 -2.54 -1.94 -1.2952 -1.24 -1.15 -1.073239437 -1.06003787636903 -1.06394946616735 -2.397 -0.9623 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B18 compound treatment -1.0109 -0.886 -0.68 -1.35 -1.3 -1.2 0.403225806 0.41642736663097 0.417964003269495 -0.844 -0.5851 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B19 compound treatment -0.8375 -0.713 -0.54 -0.3933 -0.343 -0.32 -0.16875 -0.15554843936903 -0.156122420452295 -0.5876 -0.9054 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B20 compound treatment 0.412 0.537 0.41 0.2938 0.344 0.32 0.662337662 0.67553922263097 0.678031994248393 0.8118 0.9509 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B21 compound treatment -2.2176 -2.09 -1.6 -0.9733 -0.923 -0.85 -0.164772727 -0.15157116636903 -0.152130471127195 -1.5034 -0.827 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B22 compound treatment 0.157 0.282 0.21 0.25 0.3 0.28 0.484848485 0.49805004563097 0.499887873807652 0.5732 0.9381 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B23 compound treatment -1.5023 -1.38 -1.05 -4.45 -4.4 -4.07 -3.157894737 -3.14469317636903 -3.15629724262151 -4.7814 -0.9091 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 B24 compound treatment 1.5259 1.65 1.01 0.75 0.8 0.74 0.9140625 0.92726406063097 0.930685708782198 1.5469 0.9922 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C01 compound treatment 0.3286 0.453 0.35 0.3216 0.372 0.34 0.25 0.26320156063097 0.264172786812992 0.551 0.9929 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C02 compound treatment -0.1089 0.0157 0.01 -0.8807 -0.83 -0.77 -1.524390244 -1.51118868336903 -1.5167650409398 -1.3127 -0.7719 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C03 compound treatment 1.081 1.21 0.89 1.0833 1.13 1.01 0.532374101 0.54557566163097 0.547588861573933 1.4103 0.9724 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C04 compound treatment -1.784 -1.66 -1.27 -1.3947 -1.34 -1.24 -0.673913043 -0.66071148236903 -0.663149538925008 -1.8327 -0.9669 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C05 compound treatment -1.1878 -1.06 -0.81 -1.0 -0.95 -0.88 0.26433121 0.27753277063097 0.278556879654335 -0.8153 -0.6637 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C06 compound treatment 2.1675 2.29 1.13 1.8351 1.89 1.25 1.814814815 1.82801637563097 1.32375216981576 2.1378 0.9979 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C07 compound treatment -3.8466 -3.72 -2.84 -2.3774 -2.33 -2.15 -4.152416357 -4.13921479636903 -4.15448869434141 -5.2825 -0.9649 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C08 compound treatment 0.0556 0.18 0.14 0.3697 0.42 0.39 0.573426573 0.58662813363097 0.588792819133318 0.6439 0.8956 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C09 compound treatment -1.2584 -1.13 -0.87 -0.5019 -0.452 -0.42 0.117073171 0.13027473163097 0.130755451539745 -0.6655 -0.6862 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C10 compound treatment -2.046 -1.92 -1.47 -1.1127 -1.06 -0.98 -0.175115207 -0.16191364636903 -0.162511115366567 -1.5083 -0.8507 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C11 mock treatment -0.0808 0.0439 0.03 0.25 0.3 0.28 0.255555556 0.26875711663097 0.269748843076858 0.3356 0.8631 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C12 mock treatment -0.7829 -0.658 -0.5 -0.6552 -0.605 -0.56 -0.25984252 -0.24664095936903 -0.247551076150725 -0.7563 -0.9549 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C13 compound treatment 0.1124 0.237 0.18 0.2407 0.291 0.27 0.43902439 0.45222595063097 0.453894685734173 0.5221 0.9356 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C14 compound treatment -0.2899 -0.165 -0.13 -0.3164 -0.266 -0.25 -0.208791209 -0.19558964836903 -0.196311383403478 -0.3284 -0.9678 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C15 mock treatment -1.0052 -0.881 -0.67 -0.5133 -0.463 -0.43 -0.074074074 -0.0608725133690304 -0.0610971358165865 -0.6707 -0.8391 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C16 mock treatment -1.0047 -0.88 -0.67 -0.7255 -0.675 -0.63 -0.384057971 -0.37085641036903 -0.372224888027969 -0.9636 -0.9732 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C17 compound treatment -1.7259 -1.6 -1.22 -1.8622 -1.81 -1.68 0.430656934 0.44385849463097 0.445496353426583 -1.4169 -0.6675 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C18 compound treatment 1.2711 1.4 0.94 0.3526 0.403 0.37 1.064705882 1.07790744263097 1.04933511857612 1.3657 0.9358 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C19 compound treatment -3.9255 -3.8 -2.9 -3.9308 -3.88 -3.59 -3.398305085 -3.38510352436903 -3.39759471615316 -5.7107 -0.9961 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C20 compound treatment -0.6236 -0.499 -0.38 -0.6653 -0.615 -0.57 0.031496063 0.0446976236309696 0.0448625599719264 -0.5227 -0.7614 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C21 compound treatment -3.3693 -3.24 -2.48 -2.1304 -2.08 -1.93 -1.76119403 -1.74799246936903 -1.75444264408745 -3.5545 -0.9889 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C22 compound treatment -2.9319 -2.81 -2.14 -1.593 -1.54 -1.43 -1.625615764 -1.61241420336903 -1.61836408788652 -2.9959 -0.9851 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C23 compound treatment -1.2044 -1.08 -0.82 -1.2121 -1.16 -1.08 -0.935294118 -0.92209255736903 -0.925495122429124 -1.6312 -0.994 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 C24 compound treatment -0.2481 -0.123 -0.09 -0.3475 -0.297 -0.28 -0.3359375 -0.32273593936903 -0.32392685021866 -0.4002 -0.9194 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D01 compound treatment -1.2477 -1.12 -0.86 -0.8434 -0.793 -0.73 -0.182389937 -0.16918837636903 -0.16981268946364 -1.0168 -0.8909 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D02 compound treatment -2.2727 -2.15 -1.64 -0.6972 -0.647 -0.6 -0.418439716 -0.40523815536903 -0.406733503289861 -1.527 -0.8522 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D03 compound treatment -1.8397 -1.72 -1.31 -1.4714 -1.42 -1.32 -0.932835821 -0.91963426036903 -0.92302775419716 -2.0483 -0.9882 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D04 compound treatment -0.5882 -0.464 -0.35 -0.3188 -0.269 -0.25 -0.474358974 -0.46115741336903 -0.462859105991308 -0.615 -0.971 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D05 compound treatment 1.2531 1.38 0.94 0.6276 0.678 0.63 0.787671233 0.80087279363097 0.803828052041213 1.368 0.9873 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D06 compound treatment -1.4083 -1.28 -0.98 -0.5505 -0.5 -0.46 0.343195266 0.35639682663097 0.357711947743413 -0.6264 -0.549 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D07 compound treatment 0.7213 0.846 0.65 0.2615 0.312 0.29 0.736842105 0.75004366563097 0.752811362159724 0.974 0.943 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D08 compound treatment -0.944 -0.819 -0.63 -0.5348 -0.484 -0.45 -0.517948718 -0.50474715736903 -0.506609698204134 -0.9125 -0.9904 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D09 compound treatment 0.5865 0.711 0.54 0.3696 0.42 0.39 0.91322314 0.92642470063097 0.929843251504179 1.0747 0.9388 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D10 compound treatment -2.8931 -2.77 -2.11 -1.0386 -0.988 -0.92 -1.117647059 -1.10444549836903 -1.1085209543886 -2.3881 -0.9346 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D11 mock treatment -3.3333 -3.21 -2.45 -1.6726 -1.62 -1.5 -2.447368421 -2.43416686036903 -2.44314905097814 -3.6915 -0.9789 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D12 mock treatment -0.208 -0.0834 -0.06 0.5455 0.596 0.55 0.268115942 0.28131750263097 0.282355577494057 0.4448 0.714 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D13 compound treatment -2.7799 -2.66 -2.03 -1.6303 -1.58 -1.46 -1.396103896 -1.38290233536903 -1.38800531026048 -2.8159 -0.985 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D14 compound treatment -1.4649 -1.34 -1.02 -0.1761 -0.126 -0.12 -0.256410256 -0.24320869536903 -0.244106146934559 -0.7987 -0.755 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D15 mock treatment -2.7602 -2.64 -2.01 -0.4414 -0.391 -0.36 -1.241610738 -1.22840917736903 -1.23294206521528 -2.0821 -0.8724 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D16 mock treatment -1.3439 -1.22 -0.93 -0.2128 -0.162 -0.15 -0.469879518 -0.45667795736903 -0.458363120587235 -0.8887 -0.8479 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D17 compound treatment -4.2059 -4.08 -3.11 -4.4551 -4.4 -4.08 -3.461538462 -3.44833690136903 -3.46106142729895 -6.1512 -0.9938 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D18 compound treatment -7.2358 -7.11 -5.43 -9.4396 -9.39 -8.69 -5.384920635 -5.37171907436903 -5.39154097130228 -11.2654 -0.9728 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D19 compound treatment -3.43 -3.31 -2.52 -3.5839 -3.53 -3.27 -2.902912621 -2.88971106036903 -2.90037423057814 -5.0199 -0.9945 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D20 compound treatment -1.2659 -1.14 -0.87 -0.4205 -0.37 -0.34 -0.417112299 -0.40391073836903 -0.405401188058476 -0.9347 -0.9165 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D21 compound treatment -3.452 -3.33 -2.54 -3.0391 -2.99 -2.77 -2.75 -2.73679843936903 -2.74689735478907 -4.6497 -0.9993 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D22 compound treatment -1.1317 -1.01 -0.77 -0.593 -0.543 -0.5 -0.627659574 -0.614458013369031 -0.616725392441202 -1.0899 -0.9853 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D23 compound treatment -1.3714 -1.25 -0.95 -1.152 -1.1 -1.02 -1.260273973 -1.24707241236903 -1.25167416843335 -1.8609 -0.9929 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 D24 compound treatment -0.2373 -0.113 -0.09 0.3186 0.369 0.34 -0.2265625 -0.21336093936903 -0.214148251306085 0.024 0.0581 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E01 mock treatment -1.3807 -1.26 -0.96 -0.4674 -0.417 -0.39 -0.322404372 -0.30920281136903 -0.310343784337567 -0.9555 -0.8856 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E02 mock treatment -0.3824 -0.258 -0.2 -0.0336 0.0168 0.02 0.179856115 0.19305767563097 0.193770067566503 0.0073 0.0264 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E03 compound treatment -1.3316 -1.21 -0.92 -1.1221 -1.07 -0.99 -0.284722222 -0.27152066136903 -0.272522585425444 -1.2621 -0.9138 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E04 compound treatment -2.5247 -2.4 -1.83 -1.3143 -1.26 -1.17 -0.899159664 -0.88595810336903 -0.889227330588293 -2.2465 -0.9566 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E05 compound treatment -0.3778 -0.253 -0.19 0.0794 0.13 0.12 0.017241379 0.0304429396309696 0.0305552755151355 -0.0246 -0.107 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E06 compound treatment 0.3923 0.517 0.39 0.092 0.142 0.13 1.341880342 1.35508190263097 1.16936546795668 0.979 0.7888 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E07 compound treatment -2.7163 -2.59 -1.98 -1.5369 -1.49 -1.38 -1.281746032 -1.26854447136903 -1.27322546034455 -2.6717 -0.9803 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E08 compound treatment -1.0 -0.875 -0.67 -0.5676 -0.517 -0.48 -0.453333333 -0.44013177236903 -0.441755879383594 -0.9172 -0.983 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E09 mock treatment -0.7351 -0.61 -0.47 -0.5957 -0.545 -0.51 -0.638461538 -0.625259977369031 -0.627567216198222 -0.9229 -0.9917 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E10 mock treatment -0.981 -0.856 -0.65 -1.1436 -1.09 -1.01 -1.535294118 -1.52209255736903 -1.52770915074954 -1.8438 -0.9476 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E11 compound treatment -0.4038 -0.279 -0.21 -0.1016 -0.0512 -0.05 -0.188976378 -0.17577481736903 -0.176423434741814 -0.2523 -0.8988 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E12 compound treatment 0.8991 1.02 0.78 0.5229 0.573 0.53 0.923076923 0.93627848363097 0.939733395428555 1.3001 0.9758 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E13 compound treatment 0.1212 0.246 0.19 0.2099 0.26 0.24 0.191489362 0.20469092263097 0.20544624179703 0.366 0.9945 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E14 compound treatment 0.76 0.885 0.68 1.369 1.42 1.12 0.748344371 0.76154593163097 0.764356072064178 1.4763 0.9758 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E15 compound treatment -2.2711 -2.15 -1.64 -2.2614 -2.21 -2.05 -0.652173913 -0.63897235236903 -0.641330190509206 -2.498 -0.9254 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E16 compound treatment 3.4541 3.58 1.27 1.5594 1.61 1.18 3.106557377 3.11975893763097 1.57792371744235 2.3264 0.992 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E17 mock treatment -0.4424 -0.318 -0.24 -0.0633 -0.013 -0.01 0.128571429 0.14177298963097 0.14229613865449 -0.0648 -0.2302 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E18 mock treatment -0.7273 -0.603 -0.46 -0.125 -0.0747 -0.07 0.130434783 0.14363634363097 0.144166368518702 -0.2222 -0.4564 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E19 compound treatment -1.5326 -1.41 -1.07 -0.5819 -0.532 -0.49 -0.427419355 -0.41421779436903 -0.415746277581616 -1.1445 -0.9136 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E20 compound treatment -1.0987 -0.974 -0.74 -0.6858 -0.636 -0.59 -0.17791411 -0.16471254936903 -0.165320346450747 -0.8644 -0.8982 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E21 compound treatment -0.4678 -0.343 -0.26 -0.0724 -0.0221 -0.02 0.103896104 0.11709766463097 0.117529760540548 -0.0951 -0.3306 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E22 compound treatment 0.1022 0.227 0.17 -0.3556 -0.305 -0.28 -0.325925926 -0.31272436536903 -0.313878333038047 -0.2444 -0.5355 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E23 compound treatment 0.8271 0.952 0.73 1.0357 1.09 0.99 1.037558685 1.05076024563097 1.03597472356386 1.5883 0.9891 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 E24 compound treatment -4.803 -4.68 -3.57 -2.8325 -2.78 -2.58 -4.397260274 -4.38405871336903 -4.40023609695194 -6.089 -0.9782 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F01 mock treatment -1.3466 -1.22 -0.93 -0.3861 -0.336 -0.31 -0.283333333 -0.27013177236903 -0.271128571359477 -0.8744 -0.8576 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F02 mock treatment -2.151 -2.03 -1.55 -0.8105 -0.76 -0.7 -0.787671233 -0.77446967236903 -0.777327502015572 -1.748 -0.9355 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F03 compound treatment 0.4379 0.563 0.43 0.0267 0.077 0.07 0.162962963 0.17616452363097 0.176814579038254 0.3911 0.8326 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F04 compound treatment -3.3602 -3.24 -2.47 -2.9212 -2.87 -2.66 -0.951219512 -0.93801795136903 -0.941479281884673 -3.5039 -0.9348 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F05 compound treatment -3.47 -3.35 -2.55 -3.4367 -3.39 -3.14 -1.62406015 -1.61085858936903 -1.61680273359743 -4.2177 -0.9685 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F06 compound treatment -0.8862 -0.762 -0.58 -0.1655 -0.115 -0.11 0.295652174 0.30885373463097 0.309993419489866 -0.2181 -0.3269 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F07 compound treatment -0.4337 -0.309 -0.24 0.5337 0.584 0.54 0.723404255 0.73660581563097 0.739323925858948 0.6029 0.6374 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F08 compound treatment 2.3966 2.52 1.16 2.5988 2.65 1.4 2.781065089 2.79426664963097 1.52855570340414 2.3618 0.9938 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F09 mock treatment -1.0465 -0.922 -0.7 -1.4753 -1.42 -1.32 -1.384 -1.37079843936903 -1.37585675031293 -1.9623 -0.9657 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F10 mock treatment -0.8509 -0.726 -0.55 -0.0123 0.038 0.04 0.107913669 0.12111522963097 0.12156215054503 -0.2295 -0.4037 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F11 compound treatment 0.4815 0.606 0.46 0.6933 0.744 0.69 0.675675676 0.68887723663097 0.691419226149616 1.0638 0.9851 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F12 compound treatment 0.3681 0.493 0.38 -0.2484 -0.198 -0.18 -0.272189349 -0.25898778836903 -0.259943465532513 -0.0389 -0.0789 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F13 compound treatment -1.4866 -1.36 -1.04 -0.381 -0.331 -0.31 -0.853503185 -0.84030162436903 -0.843402377025765 -1.2638 -0.9204 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F14 compound treatment -2.1152 -1.99 -1.52 -0.9375 -0.887 -0.82 -0.466257669 -0.45305610836903 -0.454727906793471 -1.6138 -0.9037 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F15 compound treatment 0.095 0.22 0.17 0.2551 0.305 0.28 0.574324324 0.58752588463097 0.589693882876883 0.6005 0.8895 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F16 compound treatment -1.3533 -1.23 -0.94 -0.7632 -0.713 -0.66 -0.492424242 -0.47922268136903 -0.480991035682922 -1.2001 -0.9652 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F17 mock treatment -1.8343 -1.71 -1.3 -1.8302 -1.78 -1.65 -0.868852459 -0.85565089836903 -0.858808290571322 -2.2006 -0.9691 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F18 mock treatment -0.56 -0.435 -0.33 -0.1197 -0.0694 -0.06 0.380530973 0.39373253363097 0.395185425264514 -7.0E-4 -0.0014 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F19 compound treatment -2.2061 -2.08 -1.59 -0.9046 -0.854 -0.79 -0.272727273 -0.25952571236903 -0.260483374497464 -1.5241 -0.8498 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F20 compound treatment 0.5859 0.711 0.54 0.1171 0.167 0.15 0.767361111 0.78056267163097 0.783442984732382 0.8548 0.8856 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F21 compound treatment -0.9253 -0.801 -0.61 0.1288 0.179 0.17 0.198924731 0.21212629163097 0.212909047659594 -0.1341 -0.2007 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F22 compound treatment -1.1503 -1.03 -0.78 -0.4583 -0.408 -0.38 -0.251572327 -0.23837076636903 -0.239250365748196 -0.8082 -0.8965 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F23 compound treatment -0.4083 -0.284 -0.22 -0.253 -0.203 -0.19 -0.214285714 -0.20108415336903 -0.201826163386272 -0.3499 -0.9983 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 F24 compound treatment 0.776 0.901 0.69 0.5 0.55 0.51 0.811428571 0.82463013163097 0.827673055739796 1.1689 0.9819 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G01 compound treatment 0.1263 0.251 0.19 0.489 0.539 0.5 0.109756098 0.12295765863097 0.123411378195004 0.4701 0.8565 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G02 compound treatment -0.2352 -0.111 -0.08 -1.6958 -1.65 -1.52 -1.870813397 -1.85761183636903 -1.86446651172579 -2.0049 -0.8321 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G03 mock treatment -2.3247 -2.2 -1.68 -0.8315 -0.781 -0.72 -0.856115108 -0.84291354736903 -0.84602393814492 -1.8754 -0.931 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G04 mock treatment -1.213 -1.09 -0.83 -0.1889 -0.139 -0.13 -0.304964539 -0.29176297836903 -0.292839597530625 -0.7226 -0.812 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G05 compound treatment -0.7703 -0.646 -0.49 -1.1963 -1.15 -1.06 0.197309417 0.21051097763097 0.21128777307469 -0.7752 -0.652 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G06 compound treatment -0.2071 -0.0824 -0.06 0.2056 0.256 0.24 0.735099338 0.74830089863097 0.751062164267234 0.5341 0.676 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G07 compound treatment -1.98 -1.86 -1.42 -1.5102 -1.46 -1.35 -1.180124224 -1.16692266336903 -1.17122866307641 -2.2741 -0.9969 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G08 compound treatment 0.4337 0.558 0.43 0.225 0.275 0.25 0.34591195 0.35911351063097 0.360438656435602 0.6013 0.98 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G09 compound treatment -2.5813 -2.46 -1.87 -2.363 -2.31 -2.14 -1.214876033 -1.20167447236903 -1.20610870789193 -3.0151 -0.9754 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G10 compound treatment -0.4939 -0.369 -0.28 -0.5048 -0.454 -0.42 -0.150537634 -0.13733607336903 -0.137842849962119 -0.4852 -0.9245 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G11 compound treatment -0.444 -0.319 -0.24 0.2148 0.265 0.25 0.016949153 0.0301507136309696 0.0302619711874023 0.0185 0.0533 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G12 compound treatment -0.2557 -0.131 -0.1 -0.0956 -0.0453 -0.04 0.166666667 0.17986822763097 0.180531949880832 0.0223 0.1058 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G13 compound treatment 0.1179 0.243 0.19 0.0591 0.109 0.1 0.289017341 0.30221890163097 0.303334103642927 0.3405 0.9215 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G14 compound treatment 0.2902 0.415 0.32 1.3478 1.4 1.11 2.186528497 2.19973005763097 1.41566515410844 1.6412 0.8984 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G15 compound treatment -0.911 -0.786 -0.6 0.4857 0.536 0.5 0.037878788 0.0510803486309696 0.0512688375284454 -0.0303 -0.0388 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G16 compound treatment 0.7895 0.914 0.7 0.8078 0.858 0.79 0.469512195 0.48271375563097 0.484494992173668 1.1412 0.9812 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G17 compound treatment -0.5533 -0.429 -0.33 -0.2944 -0.244 -0.23 0.213930348 0.22713190863097 0.2279700360946 -0.1877 -0.4096 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G18 compound treatment 0.6413 0.766 0.58 -0.7833 -0.733 -0.68 -0.581395349 -0.56819378836903 -0.570290450267249 -0.3837 -0.3613 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G19 mock treatment -1.2632 -1.14 -0.87 -0.8089 -0.759 -0.7 -0.513888889 -0.50068732836903 -0.502534888243498 -1.1973 -0.9773 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G20 mock treatment 0.0947 0.219 0.17 -0.34 -0.29 -0.27 -0.205479452 -0.19227789136903 -0.192987405863831 -0.1697 -0.458 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G21 compound treatment -3.0402 -2.92 -2.22 -2.1269 -2.08 -1.92 -1.763565891 -1.75036433036903 -1.75682325736649 -3.409 -0.9952 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G22 compound treatment -0.4437 -0.319 -0.24 -0.3375 -0.287 -0.27 -0.397350993 -0.38414943236903 -0.385566961906589 -0.5167 -0.9788 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G23 compound treatment -0.5828 -0.458 -0.35 -0.5 -0.45 -0.42 -0.333333333 -0.32013177236903 -0.321313073719511 -0.6278 -0.994 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 G24 compound treatment -3.8516 -3.73 -2.84 -4.2246 -4.17 -3.87 -4.871428571 -4.85822701036903 -4.87615409734894 -6.6889 -0.9777 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H01 compound treatment -0.7924 -0.668 -0.51 -0.225 -0.175 -0.16 -0.618421053 -0.605219492369031 -0.607452780862648 -0.7383 -0.9124 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H02 compound treatment -2.978 -2.85 -2.18 0.0694 0.12 0.11 -0.573333333 -0.56013177236903 -0.562198685047676 -1.5177 -0.6741 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H03 mock treatment -2.8107 -2.69 -2.05 -0.8951 -0.845 -0.78 -0.51497006 -0.50176849936903 -0.50362004881552 -1.9258 -0.8555 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H04 mock treatment -0.6087 -0.484 -0.37 -0.2258 -0.175 -0.16 -0.134146341 -0.12094478036903 -0.121391072317269 -0.3772 -0.895 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H05 compound treatment 0.1474 0.272 0.21 -0.6184 -0.568 -0.53 0.291777188 0.30497874863097 0.306104134608624 -0.0071 -0.0111 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H06 compound treatment -1.5525 -1.43 -1.09 -0.7168 -0.666 -0.62 -0.341317365 -0.32811580436903 -0.329326567174443 -1.1755 -0.9079 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H07 compound treatment -0.2551 -0.13 -0.1 -0.0897 -0.0394 -0.04 0.076595745 0.0897973056309696 0.0901286619272423 -0.0265 -0.1905 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H08 compound treatment -1.8718 -1.75 -1.33 -1.9702 -1.92 -1.78 -1.769230769 -1.75602920836903 -1.7625090390337 -2.8137 -0.9921 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H09 compound treatment -0.4188 -0.294 -0.22 -0.8279 -0.778 -0.72 0.069230769 0.0824323296309696 0.0827365088181704 -0.4975 -0.6557 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H10 compound treatment -2.76 -2.64 -2.01 -1.4491 -1.4 -1.3 -1.078431373 -1.06522981236903 -1.06916056065625 -2.5262 -0.9641 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H11 compound treatment -3.0493 -2.92 -2.23 -1.2914 -1.24 -1.15 -0.85106383 -0.83786226936903 -0.840954020690676 -2.4375 -0.9207 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H12 compound treatment -0.6218 -0.497 -0.38 -0.4103 -0.36 -0.33 -0.295454545 -0.28225298436903 -0.283294511203887 -0.575 -0.9931 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H13 compound treatment 0.6289 0.754 0.58 0.9444 0.995 0.92 0.245210728 0.25841228863097 0.259365842173255 1.0135 0.9079 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H14 compound treatment -2.1801 -2.06 -1.57 -0.812 -0.762 -0.71 -0.959390863 -0.94618930236903 -0.949680785555557 -1.8611 -0.9473 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H15 compound treatment -2.7513 -2.63 -2.0 -0.2119 -0.162 -0.15 -0.190839695 -0.17763813436903 -0.178293627469494 -1.3466 -0.6673 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H16 compound treatment -0.763 -0.638 -0.49 -0.2778 -0.227 -0.21 -0.69924812 -0.68604655936903 -0.688578103554971 -0.8004 -0.9207 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H17 compound treatment 0.037 0.162 0.12 -0.3551 -0.305 -0.28 0.638733706 0.65193526663097 0.65434093853663 0.2861 0.3956 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H18 compound treatment -1.6329 -1.51 -1.15 -0.76 -0.71 -0.66 -0.214285714 -0.20108415336903 -0.201826163386272 -1.1604 -0.8656 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H19 mock treatment -0.5122 -0.388 -0.3 -0.546 -0.496 -0.46 -0.368794326 -0.35559276536903 -0.356904919457465 -0.6418 -0.9839 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H20 mock treatment -2.0109 -1.89 -1.44 -1.5073 -1.46 -1.35 -1.152317881 -1.13911632036903 -1.14331971335826 -2.27 -0.9956 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H21 compound treatment -2.0625 -1.94 -1.48 -0.3138 -0.263 -0.24 -1.06870229 -1.05550072936903 -1.05939557688076 -1.6063 -0.8752 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H22 compound treatment -0.4127 -0.288 -0.22 -0.9407 -0.89 -0.82 -0.357142857 -0.34394129636903 -0.345210455986897 -0.8022 -0.8715 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H23 compound treatment -1.5674 -1.44 -1.1 -0.1027 -0.0524 -0.05 -0.575757576 -0.56255601536903 -0.564631873618772 -0.9896 -0.7992 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 H24 compound treatment -0.374 -0.249 -0.19 -0.7571 -0.707 -0.65 -0.435064935 -0.42186337436903 -0.423420070132693 -0.7322 -0.9125 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I01 compound treatment -2.4541 -2.33 -1.78 -1.1573 -1.11 -1.03 -0.497142857 -0.48394129636903 -0.485727062594993 -1.8985 -0.9003 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I02 compound treatment 0.2684 0.393 0.3 0.2721 0.322 0.3 0.253333333 0.26653489363097 0.267518419969098 0.5 0.9987 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I03 compound treatment -1.764 -1.64 -1.25 -1.6429 -1.59 -1.47 -1.258064516 -1.24486295536903 -1.24945655843273 -2.295 -0.9968 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I04 compound treatment 2.142 2.27 1.12 1.9784 2.03 1.28 1.456 1.46920156063097 1.21154594234403 2.09 0.9985 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I05 mock treatment 0.0789 0.204 0.16 0.2456 0.296 0.27 -0.253333333 -0.24013177236903 -0.241017869943457 0.1088 0.2742 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I06 mock treatment -0.3859 -0.261 -0.2 0.0 0.0503 0.05 -0.127777778 -0.11457621736903 -0.114999009019198 -0.1546 -0.6584 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I07 compound treatment 0.0472 0.172 0.13 -0.0864 -0.036 -0.03 0.16875 0.18195156063097 0.182622970477936 0.1619 0.7122 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I08 compound treatment -0.8636 -0.739 -0.56 -1.1256 -1.08 -1.0 0.161073826 0.17427538663097 0.174918471033556 -0.7995 -0.6906 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I09 compound treatment -0.9771 -0.852 -0.65 -0.5813 -0.531 -0.49 -0.070063694 -0.0568621333690304 -0.0570719573250938 -0.6924 -0.847 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I10 compound treatment -0.0273 0.0973 0.07 -0.7266 -0.676 -0.63 -0.156462585 -0.14326102436903 -0.143789664310971 -0.4017 -0.621 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I11 compound treatment -0.4474 -0.323 -0.25 0.1049 0.155 0.14 -0.074534161 -0.0613326003690304 -0.061558920559333 -0.0947 -0.3248 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I12 compound treatment -1.0515 -0.927 -0.71 -0.3397 -0.289 -0.27 -0.442748092 -0.42954653136903 -0.431131578344673 -0.812 -0.9327 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I13 compound treatment -1.3713 -1.25 -0.95 -0.0833 -0.033 -0.03 -0.248587571 -0.23538601036903 -0.236254595857673 -0.7033 -0.7171 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I14 compound treatment -0.6105 -0.486 -0.37 0.0134 0.0637 0.06 -0.073333333 -0.0601317723690304 -0.060353661447333 -0.2148 -0.565 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I15 compound treatment -1.7543 -1.63 -1.24 -1.8708 -1.82 -1.69 -0.976190476 -0.96298891536903 -0.96654238992048 -2.2493 -0.975 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I16 compound treatment -0.5325 -0.408 -0.31 -0.6693 -0.619 -0.57 -0.464 -0.45079843936903 -0.452461906888298 -0.7719 -0.9724 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I17 compound treatment -0.6536 -0.529 -0.4 0.0733 0.124 0.11 -0.023076923 -0.0098753623690304 -0.009911802922296 -0.1727 -0.4114 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I18 compound treatment -0.2431 -0.118 -0.09 0.3694 0.42 0.39 0.614035088 0.62723664863097 0.629551181470418 0.5357 0.7187 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I19 compound treatment -0.4545 -0.33 -0.25 -0.1504 -0.1 -0.09 -0.118343195 -0.10514163436903 -0.105529611962609 -0.2598 -0.9012 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I20 compound treatment -6.3304 -6.21 -4.74 -5.1575 -5.11 -4.73 -6.266233766 -6.25303220536903 -6.27610618935425 -9.088 -0.9905 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I21 mock treatment -1.2979 -1.17 -0.9 -1.1875 -1.14 -1.05 -0.625 -0.61179843936903 -0.614056004487608 -1.4794 -0.9781 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I22 mock treatment -0.4577 -0.333 -0.25 -0.546 -0.496 -0.46 -1.572413793 -1.55921223236903 -1.56496579910236 -1.3152 -0.7968 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I23 compound treatment -1.3 -1.18 -0.9 -0.8797 -0.829 -0.77 -0.793548387 -0.78034682636903 -0.783226342991238 -1.4134 -0.9975 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 I24 compound treatment -0.0986 0.0261 0.02 -0.6797 -0.629 -0.58 -0.244444444 -0.23124288336903 -0.232096180523485 -0.459 -0.7313 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J01 compound treatment -1.1793 -1.05 -0.8 -0.3534 -0.303 -0.28 -0.737179487 -0.72397792636903 -0.726649439089587 -1.0462 -0.9341 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J02 compound treatment -2.2103 -2.09 -1.59 -2.2199 -2.17 -2.01 -1.0 -0.98679843936903 -0.990439772187866 -2.6506 -0.9647 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J03 compound treatment -0.8925 -0.768 -0.59 -0.3529 -0.303 -0.28 0.294871795 0.30807335563097 0.309210160854522 -0.3216 -0.447 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J04 compound treatment -0.614 -0.489 -0.37 -0.2486 -0.198 -0.18 0.024793388 0.0379949486309696 0.0381351517848055 -0.2996 -0.7169 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J05 mock treatment -1.2994 -1.17 -0.9 -1.35 -1.3 -1.2 -0.184 -0.17079843936903 -0.171428693672106 -1.3114 -0.8682 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J06 mock treatment 0.0379 0.163 0.12 -0.0959 -0.0456 -0.04 0.445945946 0.45914750663097 0.460841782602515 0.3133 0.654 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J07 compound treatment -1.244 -1.12 -0.85 -0.4757 -0.425 -0.39 0.264900662 0.27810222263097 0.279128432959094 -0.5594 -0.5702 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J08 compound treatment -1.1607 -1.04 -0.79 -0.7225 -0.672 -0.62 0.357712766 0.37091432663097 0.372283018003649 -0.6009 -0.5601 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J09 compound treatment 0.4268 0.551 0.42 0.7534 0.804 0.74 0.782122905 0.79532446563097 0.798259250449008 1.1335 0.9691 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J10 compound treatment -0.7117 -0.587 -0.45 -0.1955 -0.145 -0.13 -0.02 -0.0067984393690304 -0.00682352593119313 -0.3402 -0.7273 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J11 compound treatment -0.2143 -0.0897 -0.07 -0.6125 -0.562 -0.52 -0.088339223 -0.0751376623690304 -0.0754149238897213 -0.3836 -0.7232 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J12 compound treatment -0.0708 0.0539 0.04 -0.3061 -0.256 -0.24 0.278350515 0.29155207563097 0.292627916551506 0.0559 0.1477 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J13 compound treatment -0.624 -0.499 -0.38 -0.4514 -0.401 -0.37 -0.480263158 -0.46706159736903 -0.46878507670895 -0.7051 -0.9943 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J14 compound treatment -2.4051 -2.28 -1.74 -2.0432 -1.99 -1.85 -0.393548387 -0.38034682636903 -0.381750324110963 -2.2906 -0.893 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J15 compound treatment -2.2396 -2.11 -1.61 -1.4 -1.35 -1.25 -0.543046358 -0.52984479736903 -0.53179994968036 -1.9604 -0.9294 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J16 compound treatment -0.6872 -0.563 -0.43 -0.0774 -0.0271 -0.03 0.078947368 0.0921489286309696 0.0924889625271105 -0.2089 -0.475 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J17 compound treatment 1.2093 1.33 0.93 1.007 1.06 0.98 1.18487395 1.19807551063097 1.10479844562372 1.7355 0.9972 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J18 compound treatment -2.6048 -2.48 -1.89 -2.0192 -1.97 -1.82 -1.866666667 -1.85346510636903 -1.86030448009636 -3.2194 -0.9999 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J19 compound treatment -2.3771 -2.25 -1.72 -1.8837 -1.83 -1.7 0.293981481 0.30718304163097 0.308316561553838 -1.7945 -0.7368 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J20 compound treatment -0.0714 0.0532 0.04 -0.3138 -0.264 -0.24 0.195902689 0.20910424963097 0.209875854181972 0.0037 0.0115 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J21 mock treatment -0.7785 -0.654 -0.5 0.2179 0.268 0.25 -0.251396648 -0.23819508736903 -0.239074038484394 -0.2827 -0.4662 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J22 mock treatment -1.5625 -1.44 -1.1 -0.5846 -0.534 -0.49 -0.4375 -0.42429843936903 -0.42586412063748 -1.165 -0.9125 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J23 compound treatment -0.3 -0.175 -0.13 0.6973 0.748 0.69 0.424050633 0.43725219363097 0.438865674864072 0.5758 0.6933 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 J24 compound treatment 0.4904 0.615 0.47 0.3497 0.4 0.37 0.592783505 0.60598506563097 0.608221179126059 0.836 0.9802 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K01 compound treatment 0.2047 0.329 0.25 0.2527 0.303 0.28 0.210843373 0.22404493363097 0.224871670011143 0.4369 0.996 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K02 compound treatment -0.787 -0.662 -0.51 -0.3742 -0.324 -0.3 -1.180672269 -1.16747070836903 -1.17177873038833 -1.1415 -0.8708 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K03 compound treatment -1.2464 -1.12 -0.86 -0.3457 -0.295 -0.27 -0.218978102 -0.20577654136903 -0.206535866519476 -0.7714 -0.8366 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K04 compound treatment -1.1627 -1.04 -0.79 0.2008 0.251 0.23 -0.468531469 -0.45532990836903 -0.457010097222796 -0.587 -0.622 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K05 compound treatment -0.4706 -0.346 -0.26 -0.9764 -0.926 -0.86 -0.453333333 -0.44013177236903 -0.441755879383594 -0.9026 -0.9025 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K06 compound treatment 0.8174 0.942 0.72 1.0861 1.14 1.01 0.902255639 0.91545719963097 0.918835279907816 1.529 0.9906 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K07 mock treatment -1.5116 -1.39 -1.06 -0.4085 -0.358 -0.33 -0.905797101 -0.89259554036903 -0.895889260044114 -1.3198 -0.9257 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K08 mock treatment -0.6683 -0.544 -0.41 -0.4506 -0.4 -0.37 0.028169014 0.0413705746309696 0.0415232340040774 -0.4295 -0.77 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K09 compound treatment 0.8636 0.988 0.75 0.802 0.852 0.79 1.134615385 1.14781694563097 1.08229931100294 1.5159 0.9862 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K10 compound treatment 0.6615 0.786 0.6 0.5436 0.594 0.55 0.090322581 0.10352414163097 0.103906150599998 0.7239 0.8823 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K11 compound treatment -2.5574 -2.43 -1.86 -2.5742 -2.52 -2.34 -2.25 -2.23679843936903 -2.24505233118872 -3.7173 -0.9953 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K12 compound treatment -2.4048 -2.28 -1.74 -1.8803 -1.83 -1.69 -1.462121212 -1.44891965136903 -1.45426623327258 -2.8225 -0.9971 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K13 compound treatment -2.6492 -2.52 -1.93 0.2026 0.253 0.23 0.092485549 0.10568710963097 0.106077100054012 -0.9158 -0.4712 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K14 compound treatment 0.0054 0.13 0.1 0.1656 0.216 0.2 -0.16080402 -0.14760245936903 -0.148147119411039 0.0872 0.3255 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K15 mock treatment -0.5463 -0.422 -0.32 -0.5394 -0.489 -0.45 -0.335766423 -0.32256486236903 -0.323755141936455 -0.6341 -0.9862 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K16 mock treatment -0.7913 -0.667 -0.51 -0.092 -0.0416 -0.04 -0.248120301 -0.23491874036903 -0.235785601609318 -0.4521 -0.8044 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K17 compound treatment -0.803 -0.678 -0.52 -0.4563 -0.406 -0.38 -0.287553648 -0.27435208736903 -0.275364459521029 -0.6749 -0.969 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K18 compound treatment 0.1595 0.284 0.22 0.3372 0.388 0.36 0.272058824 0.28526038463097 0.286313008914744 0.4977 0.9802 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K19 compound treatment 0.4602 0.585 0.45 0.7183 0.769 0.71 0.921428571 0.93463013163097 0.938078960931871 1.2102 0.961 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K20 compound treatment -0.6301 -0.505 -0.39 -0.0537 -0.00334 0.0 -0.068965517 -0.0557639563690304 -0.0559697280001291 -0.2568 -0.6588 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K21 compound treatment -1.3403 -1.22 -0.93 -0.1176 -0.0673 -0.06 -0.518987342 -0.50578578136903 -0.507652154775718 -0.8647 -0.8163 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K22 compound treatment -0.4777 -0.353 -0.27 -0.1489 -0.0986 -0.09 -0.228187919 -0.21498635836903 -0.215779668178916 -0.3329 -0.9322 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K23 mock treatment -0.564 -0.439 -0.34 -0.4104 -0.36 -0.33 -0.328671329 -0.31546976836903 -0.316633866704702 -0.5689 -0.9997 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 K24 mock treatment -1.265 -1.14 -0.87 -0.7642 -0.714 -0.66 -0.671875 -0.65867343936903 -0.661103975450141 -1.2657 -0.991 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L01 compound treatment 0.3686 0.493 0.38 0.6744 0.725 0.67 0.320754717 0.33395627763097 0.335188592058393 0.7983 0.9512 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L02 compound treatment -2.4222 -2.3 -1.75 -0.4913 -0.441 -0.41 -0.666666667 -0.65346510636903 -0.655876423455534 -1.6267 -0.849 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L03 compound treatment -3.1598 -3.04 -2.32 -0.8599 -0.81 -0.75 -0.869230769 -0.85602920836903 -0.859187996553078 -2.2661 -0.8778 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L04 compound treatment -5.4783 -5.35 -4.09 -4.795 -4.74 -4.39 -3.748251748 -3.73505018736903 -3.74883269885735 -7.0596 -0.9979 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L05 compound treatment -1.2597 -1.14 -0.87 -0.5655 -0.515 -0.48 -0.506666667 -0.49346510636903 -0.495286015903424 -1.0614 -0.9598 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L06 compound treatment -0.8413 -0.717 -0.55 -0.5641 -0.514 -0.48 -0.930107527 -0.91690596636903 -0.920289392663523 -1.1218 -0.9576 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L07 mock treatment -0.06 0.0646 0.05 0.0259 0.0762 0.07 0.331125828 0.34432738863097 0.345597972947507 0.2687 0.7545 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L08 mock treatment -0.859 -0.734 -0.56 -0.3986 -0.348 -0.32 -0.407142857 -0.39394129636903 -0.395394958346932 -0.738 -0.9738 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L09 compound treatment -0.3584 -0.234 -0.18 -0.4067 -0.356 -0.33 0.055555556 0.0687571166309696 0.069010833636721 -0.2537 -0.6651 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L10 compound treatment -2.5103 -2.39 -1.82 -2.4295 -2.38 -2.2 -1.795918367 -1.78271680636903 -1.78929511552999 -3.3561 -0.9953 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L11 compound treatment -2.7517 -2.63 -2.0 -1.3291 -1.28 -1.18 -1.675862069 -1.66266050836903 -1.66879580412363 -2.8046 -0.979 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L12 compound treatment 0.7034 0.828 0.63 -0.0469 0.00344 0.0 0.013245033 0.0264465936309696 0.0265441828097652 0.382 0.604 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L13 compound treatment 0.4708 0.595 0.45 0.4777 0.528 0.49 0.51369863 0.52690019063097 0.528844477204448 0.8499 0.9981 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L14 compound treatment -4.6995 -4.57 -3.49 -2.2056 -2.16 -2.0 -2.159235669 -2.14603410836903 -2.15395307552319 -4.4113 -0.967 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L15 mock treatment -1.9825 -1.86 -1.42 -0.08 -0.0297 -0.03 -0.221374046 -0.20817248536903 -0.208940651665926 -0.955 -0.6663 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L16 mock treatment -1.3875 -1.26 -0.96 -0.1034 -0.0531 -0.05 -0.082758621 -0.0695570603690304 -0.0698137292049331 -0.6251 -0.6461 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L17 compound treatment -1.0 -0.875 -0.67 -0.6216 -0.571 -0.53 -0.370629371 -0.35742781036903 -0.35874673586013 -0.8982 -0.9715 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L18 compound treatment -5.4735 -5.35 -4.08 -5.8879 -5.84 -5.41 -4.384615385 -4.37141382436903 -4.38754454771468 -8.0105 -0.9926 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L19 compound treatment -3.5886 -3.46 -2.64 -1.6429 -1.59 -1.47 -2.191489362 -2.17828780136903 -2.18632578617276 -3.6398 -0.9748 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L20 compound treatment -0.4527 -0.328 -0.25 -1.4315 -1.38 -1.28 -0.377777778 -0.36457621736903 -0.36592152081937 -1.0942 -0.8084 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L21 compound treatment -1.1714 -1.05 -0.8 -2.9296 -2.88 -2.67 -3.147651007 -3.13444944636903 -3.1460157127743 -3.8168 -0.9087 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L22 compound treatment -0.5691 -0.444 -0.34 0.1418 0.192 0.18 -0.808823529 -0.79562196836903 -0.798557850986215 -0.5541 -0.6257 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L23 mock treatment -1.2378 -1.11 -0.85 -0.56 -0.51 -0.47 -0.631944444 -0.61874288336903 -0.621026073813751 -1.1215 -0.9724 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 L24 mock treatment -0.629 -0.504 -0.38 0.0424 0.0927 0.09 0.832061069 0.84526262963097 0.848381688631284 0.3172 0.339 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M01 compound treatment -0.8242 -0.7 -0.53 0.1071 0.157 0.15 -0.113333333 -0.10013177236903 -0.10050126333536 -0.282 -0.5015 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M02 compound treatment -0.2108 -0.0862 -0.07 -0.2215 -0.171 -0.16 -0.459459459 -0.44625789836903 -0.447904611077691 -0.3881 -0.8091 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M03 compound treatment -0.3558 -0.231 -0.18 -0.2378 -0.188 -0.17 0.02259887 0.0358004306309696 0.0359325359098028 -0.1813 -0.7251 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M04 compound treatment -1.5466 -1.42 -1.09 -0.6107 -0.56 -0.52 -1.909482759 -1.89628119836903 -1.90327856549679 -2.0249 -0.8994 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M05 compound treatment -1.913 -1.79 -1.36 -2.6515 -2.6 -2.41 -2.360902256 -2.34770069536903 -2.35636382174803 -3.539 -0.9735 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M06 compound treatment -2.2065 -2.08 -1.59 -0.7549 -0.705 -0.65 -0.510344828 -0.49714326736903 -0.498977749491126 -1.582 -0.8846 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M07 compound treatment -0.9758 -0.851 -0.65 -0.5273 -0.477 -0.44 -0.169354839 -0.15615327836903 -0.156729491336754 -0.7205 -0.8996 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M08 compound treatment -4.5309 -4.41 -3.36 -1.3103 -1.26 -1.17 -2.083333333 -2.07013177236903 -2.07777065632071 -3.8145 -0.9256 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M09 mock treatment -0.8009 -0.676 -0.52 -0.5949 -0.545 -0.5 -0.75257732 -0.73937575936903 -0.742104090820145 -1.0176 -0.9831 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M10 mock treatment -1.0137 -0.889 -0.68 -0.6974 -0.647 -0.6 -0.393103448 -0.37990188736903 -0.381303743265052 -0.9578 -0.9752 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M11 compound treatment -0.6276 -0.503 -0.38 -0.3133 -0.263 -0.24 0.140243902 0.15344546263097 0.154011683630809 -0.2732 -0.5694 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M12 compound treatment 0.2481 0.373 0.28 -0.4265 -0.376 -0.35 -0.244094488 -0.23089292736903 -0.231744933169327 -0.1707 -0.3374 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M13 mock treatment -0.6231 -0.498 -0.38 0.0169 0.0672 0.06 -0.314814815 -0.30161325436903 -0.302726221514005 -0.3585 -0.7314 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M14 mock treatment -0.7956 -0.671 -0.51 -0.1344 -0.0841 -0.08 -0.093567251 -0.0803656903690304 -0.0806622435598079 -0.3871 -0.7386 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M15 compound treatment -1.4696 -1.34 -1.03 -1.3649 -1.31 -1.22 -0.527777778 -0.51457621736903 -0.516475027899473 -1.5935 -0.952 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M16 compound treatment 1.3317 1.46 0.96 0.9045 0.955 0.88 1.107954545 1.12115610563097 1.06996504121338 1.6821 0.9969 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M17 compound treatment 0.3317 0.456 0.35 0.2487 0.299 0.28 0.595588235 0.60878979563097 0.611036258712144 0.7137 0.9442 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M18 compound treatment -1.4595 -1.33 -1.02 -0.9242 -0.874 -0.81 -0.462311558 -0.44910999736903 -0.450767234457622 -1.3155 -0.9555 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M19 compound treatment -1.761 -1.64 -1.25 -1.0945 -1.04 -0.97 -0.185929648 -0.17272808736903 -0.173365462164306 -1.3793 -0.8681 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M20 compound treatment -1.8834 -1.76 -1.34 -1.5472 -1.5 -1.39 -0.733333333 -0.72013177236903 -0.722789092599786 -1.9924 -0.967 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M21 compound treatment -1.3737 -1.25 -0.95 -1.8596 -1.81 -1.68 -1.534782609 -1.52158104836903 -1.52719575425718 -2.3993 -0.9756 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M22 compound treatment 0.0818 0.206 0.16 0.01 0.0603 0.06 0.430555556 0.44375711663097 0.445394601336978 0.3803 0.7994 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M23 compound treatment -0.2553 -0.131 -0.1 -0.05 3.15E-4 0.0 0.111111111 0.12431267163097 0.124771391256931 0.0146 0.0916 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 M24 compound treatment -2.5703 -2.45 -1.87 -1.4015 -1.35 -1.25 -1.992366412 -1.97916485136903 -1.98646806308852 -2.9467 -0.9825 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N01 compound treatment -1.2073 -1.08 -0.83 -0.3636 -0.313 -0.29 -0.673202614 -0.66000105336903 -0.662436488408465 -1.0269 -0.9353 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N02 compound treatment -0.1457 -0.021 -0.02 -0.9691 -0.919 -0.85 -0.389261745 -0.37606018436903 -0.377447864199651 -0.7184 -0.7717 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N03 compound treatment 0.5123 0.637 0.49 0.8258 0.876 0.81 0.526946108 0.54014766863097 0.542140839023558 1.062 0.9742 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N04 compound treatment -2.6742 -2.55 -1.95 -1.0706 -1.02 -0.94 -1.413919414 -1.40071785336903 -1.40588656836281 -2.4804 -0.9616 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N05 compound treatment 0.4615 0.586 0.45 0.2426 0.293 0.27 0.452380952 0.46558251263097 0.467300534078392 0.6847 0.9761 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N06 compound treatment -2.0151 -1.89 -1.44 -0.9318 -0.882 -0.82 -1.04137931 -1.02817774936903 -1.0319717737949 -1.8999 -0.9731 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N07 compound treatment -0.082 0.0427 0.03 0.1528 0.203 0.19 0.298561151 0.31176271163097 0.312913130752302 0.308 0.8404 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N08 compound treatment -0.4064 -0.282 -0.21 -0.0565 -0.00618 -0.01 -0.255605381 -0.24240382036903 -0.243298301907819 -0.2679 -0.825 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N09 mock treatment -0.5029 -0.378 -0.29 0.1938 0.244 0.23 -0.176100629 -0.16289906836903 -0.16350017362026 -0.1305 -0.3251 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N10 mock treatment -1.2922 -1.17 -0.89 -0.25 -0.2 -0.18 -0.257352941 -0.24415138036903 -0.245052310486705 -0.7626 -0.8093 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N11 compound treatment -0.2473 -0.123 -0.09 -0.4545 -0.404 -0.37 -0.307228916 -0.29402735536903 -0.295112330188635 -0.4405 -0.9069 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N12 compound treatment -0.2201 -0.0955 -0.07 0.0275 0.0778 0.07 -0.466321244 -0.45311968336903 -0.454791716388222 -0.2631 -0.5643 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N13 mock treatment -1.1033 -0.979 -0.75 -4.0289 -3.98 -3.68 0.025974026 0.0391755866309696 0.0393201463947525 -2.5355 -0.6745 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N14 mock treatment -0.1358 -0.0112 -0.01 -0.9929 -0.943 -0.87 -0.2 -0.18679843936903 -0.187487734427317 -0.6171 -0.6912 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N15 compound treatment -0.2369 -0.112 -0.09 -2.1888 -2.14 -1.98 -0.552511416 -0.53930985536903 -0.541299934191137 -1.5052 -0.7326 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N16 compound treatment -0.5825 -0.458 -0.35 0.268 0.318 0.29 0.373188406 0.38638996663097 0.387815763845709 0.1924 0.3209 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N17 compound treatment -0.6413 -0.517 -0.39 0.162 0.212 0.2 0.474452555 0.48765411563097 0.489453582335257 0.1684 0.2558 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N18 compound treatment -1.1436 -1.02 -0.78 -0.9762 -0.926 -0.86 -0.748201439 -0.73499987836903 -0.737712062612711 -1.3698 -0.998 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N19 compound treatment -0.6701 -0.545 -0.42 -0.645 -0.595 -0.55 -0.060402685 -0.0472011243690304 -0.0473752987458776 -0.5856 -0.8464 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N20 compound treatment -0.2637 -0.139 -0.11 -0.1529 -0.103 -0.1 0.335 0.34820156063097 0.349486440825051 0.0857 0.227 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N21 compound treatment -4.3053 -4.18 -3.19 -1.9805 -1.93 -1.79 -3.358490566 -3.34528900536903 -3.35763327969878 -4.8123 -0.9694 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N22 compound treatment -0.236 -0.111 -0.08 0.4111 0.461 0.43 0.61627907 0.62948063063097 0.631803443869916 0.5624 0.7329 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N23 compound treatment 1.3133 1.44 0.95 -2.9502 -2.9 -2.69 -1.903100775 -1.88989921436903 -1.89687303167459 -2.0944 -0.6118 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 N24 compound treatment 0.6188 0.743 0.57 0.7714 0.822 0.76 -0.545454545 -0.53225298436903 -0.534217023004058 0.4584 0.4209 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O01 compound treatment 0.1209 0.246 0.19 0.3874 0.438 0.41 -0.314814815 -0.30161325436903 -0.302726221514005 0.1674 0.3103 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O02 compound treatment -0.0157 0.109 0.08 -0.128 -0.0777 -0.07 0.176056338 0.18925789863097 0.189956269210021 0.1161 0.529 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O03 compound treatment -0.5388 -0.414 -0.32 -0.5568 -0.506 -0.47 0.181818182 0.19501974263097 0.195739374686344 -0.3402 -0.5685 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O04 compound treatment -1.0549 -0.93 -0.71 -0.7778 -0.727 -0.67 -0.304964539 -0.29176297836903 -0.292839597530625 -0.9678 -0.9475 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O05 compound treatment -3.8034 -3.68 -2.81 -3.2163 -3.17 -2.93 -3.191489362 -3.17828780136903 -3.19001583337345 -5.1551 -0.9986 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O06 compound treatment 0.3579 0.483 0.37 -0.1524 -0.102 -0.09 1.081481481 1.09468304163097 1.0574307510747 0.7685 0.6839 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O07 compound treatment -0.4971 -0.372 -0.28 -0.1294 -0.0791 -0.07 0.335820896 0.34902245663097 0.350310365970037 -0.0041 -0.0091 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O08 compound treatment -0.3992 -0.275 -0.21 -0.5305 -0.48 -0.44 -0.351351351 -0.33814979036903 -0.339397579056394 -0.5736 -0.9603 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O09 compound treatment -0.4439 -0.319 -0.24 -0.9605 -0.91 -0.84 -0.213414634 -0.20021307336903 -0.200951869059957 -0.7433 -0.8258 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O10 compound treatment -2.422 -2.3 -1.75 -1.2743 -1.22 -1.13 -0.755102041 -0.74190048036903 -0.744638128159804 -2.0964 -0.9459 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O11 mock treatment -0.7622 -0.638 -0.49 -0.4113 -0.361 -0.33 -0.097222222 -0.0840206613690304 -0.084330701575315 -0.5226 -0.8764 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O12 mock treatment -1.0088 -0.884 -0.67 -0.2981 -0.248 -0.23 -0.341269841 -0.32806828036903 -0.32927886780864 -0.7121 -0.9071 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O13 compound treatment -0.2439 -0.119 -0.09 -0.0602 -0.00993 -0.01 -0.322147651 -0.30894609036903 -0.31008611602496 -0.2369 -0.7327 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O14 compound treatment 0.8761 1.0 0.76 0.7095 0.76 0.7 0.05712019 0.0703217506309696 0.0705812412100328 0.8879 0.8531 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O15 compound treatment -0.777 -0.652 -0.5 -0.736 -0.686 -0.63 -0.241071429 -0.22786986836903 -0.228710718938926 -0.786 -0.9373 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O16 compound treatment -0.1484 -0.0238 -0.02 -0.2492 -0.199 -0.18 0.251282051 0.26448361163097 0.265459568641696 0.0365 0.1127 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O17 compound treatment -2.6805 -2.56 -1.95 -2.6157 -2.57 -2.38 -2.925170068 -2.91196850736903 -2.92271380860813 -4.185 -0.9867 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O18 compound treatment -1.2818 -1.16 -0.88 -0.3463 -0.296 -0.27 -0.606299213 -0.59309765236903 -0.595286210700888 -1.0117 -0.9201 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O19 compound treatment 0.8683 0.993 0.76 0.4733 0.524 0.48 0.191489362 0.20469092263097 0.20544624179703 0.836 0.906 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O20 compound treatment -0.7333 -0.609 -0.46 -0.5016 -0.451 -0.42 -0.622222222 -0.60902066136903 -0.611267976355675 -0.8624 -0.9866 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O21 compound treatment -0.4837 -0.359 -0.27 0.0275 0.0778 0.07 -0.651162791 -0.63796123036903 -0.6403153374213 -0.4863 -0.6945 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O22 compound treatment -0.32 -0.195 -0.15 0.0 0.0503 0.05 0.014285714 0.0274872746309696 0.0275887039717761 -0.0432 -0.2726 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O23 compound treatment 0.6197 0.744 0.57 0.252 0.302 0.28 0.550724638 0.56392619863097 0.566007112921621 0.8164 0.9612 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 O24 compound treatment -0.6033 -0.479 -0.37 -0.4224 -0.372 -0.34 -0.448 -0.43479843936903 -0.436402866133087 -0.6618 -0.9947 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P01 compound treatment -0.5816 -0.457 -0.35 -0.457 -0.407 -0.38 -0.273972603 -0.26077104236903 -0.261733299823944 -0.5698 -0.9891 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P02 compound treatment -0.7623 -0.638 -0.49 -1.3377 -1.29 -1.19 -0.120274914 -0.10707335336903 -0.107468459096898 -1.0312 -0.7981 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P03 compound treatment -1.8267 -1.7 -1.3 -0.6944 -0.644 -0.6 -0.674242424 -0.66104086336903 -0.663480135356445 -1.4773 -0.9375 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P04 compound treatment -6.9045 -6.78 -5.17 -4.2735 -4.22 -3.91 -4.348314607 -4.33511304636903 -4.35110981813044 -7.7569 -0.9932 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P05 compound treatment -1.6417 -1.52 -1.16 -1.2125 -1.16 -1.08 -0.722222222 -0.70902066136903 -0.711636981075744 -1.7006 -0.981 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P06 compound treatment -0.1508 -0.0261 -0.02 -0.2961 -0.246 -0.23 -0.121621622 -0.10842006136903 -0.108820136512983 -0.2057 -0.813 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P07 compound treatment -0.9153 -0.791 -0.6 -0.7439 -0.694 -0.64 -0.519083969 -0.50588240836903 -0.507749138333909 -1.0123 -0.9954 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P08 compound treatment -0.3896 -0.265 -0.2 -0.3435 -0.293 -0.27 -0.168 -0.15479843936903 -0.155369652916895 -0.3632 -0.9751 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P09 compound treatment -1.0673 -0.943 -0.72 -2.712 -2.66 -2.46 -2.739837398 -2.72663583736903 -2.736697252308 -3.4183 -0.9109 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P10 compound treatment -1.368 -1.24 -0.95 -0.1007 -0.0504 -0.05 -0.06504065 -0.0518390893690304 -0.0520303780556427 -0.6048 -0.6357 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P11 mock treatment -0.1111 0.0135 0.01 -0.297 -0.247 -0.23 -0.074380165 -0.0611786043690304 -0.0614043563068242 -0.1614 -0.6816 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P12 mock treatment -0.44 -0.315 -0.24 -0.1456 -0.0953 -0.09 0.072 0.0852015606309696 0.08551595841127 -0.1405 -0.52 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P13 compound treatment 0.7803 0.905 0.69 -0.0408 0.0095 0.01 -0.234848485 -0.22164692436903 -0.222464811981839 0.2753 0.3795 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P14 compound treatment -0.1594 -0.0348 -0.03 -0.4126 -0.362 -0.34 -0.296875 -0.28367343936903 -0.284720207749883 -0.3734 -0.8471 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P15 compound treatment -1.6972 -1.57 -1.2 -0.6067 -0.556 -0.52 -0.455223881 -0.44202232036903 -0.443653403594949 -1.2464 -0.9037 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P16 compound treatment -0.6139 -0.489 -0.37 -0.1192 -0.0689 -0.06 -0.6171875 -0.60398593936903 -0.606214675993853 -0.6024 -0.8427 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P17 compound treatment -1.6776 -1.55 -1.19 -1.7607 -1.71 -1.58 -1.462068966 -1.44886740536903 -1.45421379448238 -2.4382 -0.9931 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P18 compound treatment -2.858 -2.73 -2.09 -1.9673 -1.92 -1.78 -2.080291971 -2.06709041036903 -2.07471807155138 -3.4269 -0.9974 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P19 compound treatment 0.0861 0.211 0.16 0.3073 0.358 0.33 -0.04 -0.0267984393690304 -0.0268973268752069 0.2685 0.7275 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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P20 compound treatment 1.107 1.23 0.89 -0.4565 -0.406 -0.38 -0.0625 -0.0492984393690304 -0.0494803529372223 0.2704 0.2785 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P21 compound treatment -0.0314 0.0933 0.07 -1.7089 -1.66 -1.54 -1.236486486 -1.22328492536903 -1.22779890448353 -1.5544 -0.7901 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P22 compound treatment 0.6064 0.731 0.56 -0.2286 -0.178 -0.17 0.096551724 0.10975328463097 0.110158279431688 0.2904 0.4904 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P23 compound treatment -2.4089 -2.28 -1.74 -1.4685 -1.42 -1.31 -2.325102881 -2.31190132036903 -2.32043234536452 -3.1043 -0.9745 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2296 P24 compound treatment -1.9091 -1.78 -1.36 -1.5194 -1.47 -1.36 -1.062015504 -1.04881394336903 -1.0526841163248 -2.1793 -0.9934 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A01 compound treatment -1.2021 -1.08 -0.82 -0.4124 -0.362 -0.34 -0.503225806 -0.49002424536903 -0.491832457963923 -0.9522 -0.9381 3552712 ACon1_002241 C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A02 compound treatment -0.7966 -0.672 -0.51 -0.3269 -0.277 -0.26 -1.135483871 -1.12228231036903 -1.12642358506679 -1.0943 -0.8658 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A03 compound treatment 0.801 0.926 0.71 -0.08 -0.0297 -0.03 1.3828125 1.39601406063097 1.18491772271956 1.0761 0.7799 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A04 compound treatment 0.5133 0.638 0.49 0.4301 0.48 0.44 -1.110344828 -1.09714326736903 -1.10119177781154 -0.0979 -0.0762 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A05 compound treatment -2.2719 -2.15 -1.64 -1.5284 -1.48 -1.37 -1.315789474 -1.30258791336903 -1.30739452425241 -2.4911 -0.995 3554875 ACon1_002245 COc1cc(ccc1O)[C@H]2[C@H]3COC4(O)[C@H]3C(=CC2C4=O)[C@H]5Oc6cc(O)cc(O)c6C(=O)[C@@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A06 compound treatment -1.6835 -1.56 -1.19 -1.9727 -1.92 -1.78 -1.063926941 -1.05072538036903 -1.05460260661755 -2.3234 -0.9735 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A07 compound treatment -0.041 0.0837 0.06 -0.5446 -0.494 -0.46 0.028368794 0.0415703546309696 0.0417237512017071 -0.2033 -0.4382 3559373 ACon1_002247 C/C=C(\C)/C(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](C)[C@](C)(CC(=O)c2ccoc2)C3CCC=C(C)[C@]13C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A08 compound treatment 0.4475 0.572 0.44 0.0682 0.118 0.11 0.013793103 0.0269946636309696 0.0270942752139345 0.3311 0.7341 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A09 compound treatment -1.6586 -1.53 -1.17 -1.7902 -1.74 -1.61 -1.838095238 -1.82489367736903 -1.83162762117476 -2.6635 -0.9844 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A10 compound treatment 0.0995 0.224 0.17 -0.1923 -0.142 -0.13 -0.375 -0.36179843936903 -0.363133492687437 -0.1868 -0.4423 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A11 compound treatment -1.2435 -1.12 -0.85 -1.6048 -1.55 -1.44 -0.497942387 -0.48474082636903 -0.486529542898432 -1.6049 -0.9208 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A12 compound treatment -1.6218 -1.5 -1.14 -1.1987 -1.15 -1.06 -1.420634921 -1.40743336036903 -1.41262685590061 -2.0891 -0.9924 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A13 mock treatment -1.1638 -1.04 -0.79 -0.2073 -0.157 -0.15 -0.329192547 -0.31599098636903 -0.317157008023724 -0.7249 -0.8367 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A14 mock treatment 0.0863 0.211 0.16 0.233 0.283 0.26 0.062256809 0.0754583696309696 0.0757368145765947 0.2881 0.909 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A15 compound treatment 1.0918 1.22 0.89 0.911 0.961 0.89 1.642276423 1.65547798363097 1.27324199273629 1.7624 0.9846 3616488 ACon1_002253 CON1c2ccccc2[C@]3(C=C(OC)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@@]143)C(C)(C)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A16 compound treatment -0.3295 -0.205 -0.16 -0.4149 -0.365 -0.34 -0.593220339 -0.58001877836903 -0.582159075038497 -0.6213 -0.8993 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A17 compound treatment -0.5464 -0.422 -0.32 0.1387 0.189 0.18 0.201438849 0.21464040963097 0.215432442873683 0.0396 0.0933 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A18 compound treatment -0.4818 -0.357 -0.27 -0.0143 0.036 0.03 -0.536423841 -0.52322228036903 -0.525152995280043 -0.4413 -0.7447 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A19 compound treatment 0.474 0.599 0.46 0.371 0.421 0.39 0.52739726 0.54059882063097 0.542593655795733 0.8022 0.991 3558714 ACon1_002257 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc2c1)c5ccc(O)cc5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A20 compound treatment 1.3518 1.48 0.96 1.7953 1.85 1.24 1.414473684 1.42767524463097 1.19661749486015 1.9645 0.9943 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A21 compound treatment -3.1119 -2.99 -2.28 -2.5608 -2.51 -2.32 -4.764705882 -4.75150432136903 -4.76903759658915 -5.4116 -0.9372 3559881 ACon1_002259 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A22 compound treatment -1.9444 -1.82 -1.39 -1.2662 -1.22 -1.13 -1.377862595 -1.36466103436903 -1.36969669799879 -2.2426 -0.9958 3616494 ACon1_002260 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=C[C@@]78OC[C@@]9(CCC(C)(C)C[C@H]98)[C@@H](O)C[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A23 compound treatment 1.2568 1.38 0.94 1.2845 1.33 1.09 1.46105919 1.47426075063097 1.21333335597888 1.8709 0.9947 3552806 ACon1_002261 C[C@@H]1O[C@@H](OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 A24 compound treatment -0.775 -0.65 -0.5 -0.2482 -0.198 -0.18 -0.779411765 -0.76621020436903 -0.7690375561888 -0.8363 -0.896 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B01 compound treatment -1.0833 -0.959 -0.73 -0.6568 -0.606 -0.56 -0.729559748 -0.71635818736903 -0.71900158289302 -1.1617 -0.9934 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B02 mock treatment -0.259 -0.134 -0.1 -1.1394 -1.09 -1.01 -0.628378378 -0.61517681736903 -0.61744684886189 -0.9979 -0.8408 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B03 compound treatment 0.0395 0.164 0.13 -0.3585 -0.308 -0.29 0.128865979 0.14206753963097 0.142591775557893 -0.0101 -0.0295 3559335 ACon1_002264 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B04 mock treatment -0.3989 -0.274 -0.21 0.1931 0.243 0.23 0.123931624 0.13713318463097 0.137639212555038 0.0888 0.2634 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B05 compound treatment -1.8397 -1.72 -1.31 -1.6707 -1.62 -1.5 -1.659090909 -1.64588934836903 -1.65196275775162 -2.5756 -0.9956 3616499 ACon1_002265 CO[C@@H]1[C@H](Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1=O)c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B06 mock treatment -0.6134 -0.489 -0.37 -0.4545 -0.404 -0.37 -0.263157895 -0.24995633436903 -0.250878685040963 -0.5763 -0.9852 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B07 compound treatment 0.1627 0.287 0.22 0.0218 0.0721 0.07 0.212121212 0.22532277263097 0.226154224297367 0.2957 0.9184 3616501 ACon1_002266 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)cc2)C(=O)O)OC(=O)/C=C/c3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B08 mock treatment -0.1379 -0.0133 -0.01 -0.0057 0.0446 0.04 -0.170588235 -0.15738667436903 -0.157967438626211 -0.0732 -0.4474 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B09 compound treatment -0.9838 -0.859 -0.66 -0.8185 -0.768 -0.71 -1.449367089 -1.43616552836903 -1.44146504695671 -1.6214 -0.934 3616503 ACon1_002267 COC(=O)[C@]12O[C@@H]2[C@@H](C[C@H]3[C@]4(C)C[C@H](OC(=O)[C@H]4CC[C@]31C)c5ccoc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B10 mock treatment -0.5918 -0.467 -0.36 0.0 0.0503 0.05 -0.211267606 -0.19806604536903 -0.198796918425295 -0.2937 -0.7149 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B11 compound treatment 0.2558 0.38 0.29 0.3913 0.442 0.41 0.535911602 0.54911316263097 0.551139416119596 0.7219 0.9688 3616506 ACon1_002268 OC1C(O)C2C(C(C1C=C2/C=C/C(=O)O)c3ccc(O)c(O)c3)C(=O)OC(Cc4ccc(O)c(O)c4)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B12 mock treatment 0.0851 0.21 0.16 -0.1205 -0.0702 -0.06 -0.149068323 -0.13586676236903 -0.136368117135177 -0.0238 -0.1083 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B13 mock treatment -0.2922 -0.168 -0.13 -0.5108 -0.46 -0.43 -0.236363636 -0.22316207536903 -0.223985553960545 -0.4493 -0.9017 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B14 mock treatment -0.2901 -0.165 -0.13 -0.1748 -0.125 -0.12 0.2625 0.27570156063097 0.276718912403001 0.0203 0.0624 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B15 compound treatment -1.3571 -1.23 -0.94 -0.5574 -0.507 -0.47 -0.284946237 -0.27174467636903 -0.272747427051367 -0.9716 -0.8946 3558465 ACon1_002269 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)cc6)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B16 mock treatment -0.4489 -0.324 -0.25 0.2303 0.281 0.26 -1.081784387 -1.06858282636903 -1.07252594743617 -0.612 -0.5412 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B17 compound treatment 0.6965 0.821 0.63 0.7935 0.844 0.78 1.376923077 1.39012463763097 1.18271010333047 1.4958 0.9651 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B18 mock treatment -0.0423 0.0823 0.06 0.2711 0.321 0.3 -0.904 -0.89079843936903 -0.8940855276566 -0.3081 -0.3262 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B19 compound treatment -0.3978 -0.273 -0.21 -1.1897 -1.14 -1.05 -1.231182796 -1.21798123536903 -1.22247564361709 -1.4353 -0.8815 3559140 ACon1_002271 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](O)[C@@H](O)[C@@]12CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B20 mock treatment -1.6304 -1.51 -1.15 -0.1481 -0.0977 -0.09 -0.170103093 -0.15690153236903 -0.157480506429332 -0.8066 -0.6933 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B21 compound treatment 1.4612 1.59 0.99 1.3433 1.39 1.11 0.765306122 0.77850768263097 0.781380412725975 1.6642 0.9902 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B22 mock treatment -0.36 -0.235 -0.18 0.0368 0.0871 0.08 -0.198630137 -0.18542857636903 -0.186112816568188 -0.1646 -0.6075 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B23 compound treatment 0.2598 0.384 0.29 -0.2344 -0.184 -0.17 -0.421052632 -0.40785107136903 -0.409356061073233 -0.1654 -0.311 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 B24 mock treatment 0.0824 0.207 0.16 0.1448 0.195 0.18 0.213836478 0.22703803863097 0.227875819709869 0.3271 0.9883 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C01 compound treatment -0.023 0.102 0.08 -0.9471 -0.897 -0.83 -0.19047619 -0.17727462936903 -0.177928781118886 -0.5373 -0.6301 3557715 ACon1_002274 OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C02 compound treatment 0.9934 1.12 0.85 0.9101 0.96 0.89 0.910941476 0.92414303663097 0.927553168056323 1.5416 0.9994 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C03 compound treatment -2.6777 -2.55 -1.95 -3.9213 -3.87 -3.58 -3.365248227 -3.35204666636903 -3.36441587678683 -5.1367 -0.9714 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C04 compound treatment -1.9946 -1.87 -1.43 -2.0929 -2.04 -1.89 -2.130208333 -2.11700677236903 -2.12481862728324 -3.1426 -0.9875 3553732 ACon1_002277 CC(NC(=O)/C=C/C(=O)O)C(=O)NC(C(C)c1c[nH]c2ccccc12)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C05 compound treatment -1.1659 -1.04 -0.79 -2.9175 -2.87 -2.65 -2.485477178 -2.47227561736903 -2.48139843109023 -3.4242 -0.9205 3553321 ACon1_002278 CC(=O)O[C@@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)C2[C@H](OC(=O)C2=C)/C=C1/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C06 compound treatment -0.1616 -0.037 -0.03 -0.6519 -0.602 -0.56 0.064102564 0.0773041246309696 0.0775893804996656 -0.2931 -0.5205 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C07 compound treatment -0.4865 -0.362 -0.28 -1.1218 -1.07 -0.99 -0.708955224 -0.69575366336903 -0.698321027226912 -1.1354 -0.9125 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C08 compound treatment -2.8366 -2.71 -2.07 -1.9261 -1.88 -1.74 -3.791666667 -3.77846510636903 -3.79240782095768 -4.3872 -0.9422 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C09 compound treatment -0.2797 -0.155 -0.12 -0.8165 -0.766 -0.71 -0.897959184 -0.88475762336903 -0.888022420760429 -0.9907 -0.8669 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C10 compound treatment -1.239 -1.11 -0.85 -1.9869 -1.94 -1.79 -0.706185567 -0.69298400636903 -0.695541150061853 -1.9279 -0.9167 2107842 ACon1_002283 C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)c3ccccc3)[C@@H](OC(=O)COC(=O)C)[C@]4(C[C@@H]5[C@H](CC(C)(C)C5=O)[C@](C)(C4OC(=O)C)[C@H]2OC(=O)C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C11 mock treatment -0.4485 -0.324 -0.25 -0.6311 -0.581 -0.54 -0.394160584 -0.38095902336903 -0.382364780146789 -0.674 -0.9564 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C12 mock treatment -0.9813 -0.857 -0.65 -0.8174 -0.767 -0.71 -0.4 -0.38679843936903 -0.388225743867454 -1.0117 -0.9723 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C13 compound treatment -0.7819 -0.657 -0.5 -0.2778 -0.227 -0.21 0.021276596 0.0344781566309696 0.0346053826563305 -0.3912 -0.7177 3554771 ACon1_002284 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C14 compound treatment 0.35 0.475 0.36 0.4258 0.476 0.44 0.628571429 0.64177298963097 0.644141162254833 0.8356 0.971 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C15 mock treatment -0.9661 -0.842 -0.64 -0.9226 -0.872 -0.81 -1.76433121 -1.75112964936903 -1.75759140042972 -1.8518 -0.9086 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C16 mock treatment -2.3803 -2.26 -1.72 -3.107 -3.06 -2.83 -2.091463415 -2.07826185436903 -2.08593073870704 -3.8322 -0.9789 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C17 compound treatment -1.4717 -1.35 -1.03 -1.3293 -1.28 -1.18 -0.963917526 -0.95071596536903 -0.954224152155688 -1.8282 -0.9959 3558911 ACon1_002286 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)[C@@H]2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C18 compound treatment 2.1614 2.29 1.13 0.9581 1.01 0.93 2.079136691 2.09233825163097 1.39116100067829 1.993 0.987 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C19 compound treatment 0.155 0.28 0.21 -0.3733 -0.323 -0.3 0.671532847 0.68473440763097 0.687261109915062 0.3473 0.4457 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C20 compound treatment -2.3729 -2.25 -1.72 -1.2568 -1.21 -1.12 -3.262411348 -3.24920978736903 -3.26119952484935 -3.5184 -0.9137 3616511 ACon1_002289 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)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C21 compound treatment -0.8097 -0.685 -0.52 -0.2594 -0.209 -0.19 -0.82122905 -0.80802748936903 -0.811009148944254 -0.8818 -0.8961 3616514 ACon1_002290 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)OC(=O)/C=C/c3ccc(O)c(O)c3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C22 compound treatment -2.524 -2.4 -1.83 -1.6486 -1.6 -1.48 -1.116197183 -1.10299562236903 -1.10706572827772 -2.5508 -0.9804 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C23 compound treatment -1.1622 -1.04 -0.79 -1.0573 -1.01 -0.93 -1.301886792 -1.28868523136903 -1.29344054069961 -1.7422 -0.9786 3555607 ACon1_002292 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)cc7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 C24 compound treatment -0.1106 0.014 0.01 -0.8649 -0.815 -0.75 -0.059322034 -0.0461204733690304 -0.0462906600926801 -0.456 -0.6034 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D01 compound treatment -2.0 -1.88 -1.43 -1.8621 -1.81 -1.68 -1.448529412 -1.43532785136903 -1.44062427888904 -2.6266 -0.9972 3616522 ACon1_002294 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3C=C[C@@]56OC[C@@]7(CCC(C)(C)C[C@H]76)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D02 mock treatment -1.727 -1.6 -1.22 -0.5882 -0.538 -0.5 -0.214765101 -0.20156354036903 -0.20230731934693 -1.1103 -0.8313 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D03 compound treatment -0.5249 -0.4 -0.31 -1.4713 -1.42 -1.32 -0.661417323 -0.64821576236903 -0.650607709128401 -1.3116 -0.8748 3616525 ACon1_002295 OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D04 mock treatment -0.7935 -0.669 -0.51 -0.4361 -0.386 -0.36 -0.166666667 -0.15346510636903 -0.15403139985519 -0.5899 -0.9191 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D05 compound treatment -0.5063 -0.382 -0.29 -0.8394 -0.789 -0.73 -0.510638298 -0.49743673736903 -0.499272302409278 -0.8783 -0.9427 3616527 ACon1_002296 COC(=O)C1=C[C@@H](C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D06 mock treatment -0.4911 -0.366 -0.28 -0.4236 -0.373 -0.35 -0.549382716 -0.53618115536903 -0.538159689140461 -0.6717 -0.9623 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D07 compound treatment -0.7939 -0.669 -0.51 -1.0705 -1.02 -0.94 -1.302325581 -1.28912402036903 -1.29388094885173 -1.5873 -0.944 3616529 ACon1_002297 CC1OC(OC2C(O)COC(OC3C(O)C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(C)C(O)C(OC%11OCC(O)C(OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C%11O)C%10O)C(C)(CO)C9CCC8(C)C7(C)CC5O)OC(C)C(O)C4OC%14OCC(O)C(O)C%14O)C3O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D08 mock treatment -0.9742 -0.85 -0.65 -0.3034 -0.253 -0.23 -0.238993711 -0.22579215036903 -0.226625334061437 -0.6405 -0.8826 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D09 compound treatment 1.3046 1.43 0.95 -0.291 -0.241 -0.22 -0.202453988 -0.18925242736903 -0.189950777758867 0.3114 0.3126 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D10 mock treatment -0.4492 -0.325 -0.25 -0.4453 -0.395 -0.37 -0.302521008 -0.28931944736903 -0.290387049785899 -0.5218 -0.9871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D11 mock treatment -0.6087 -0.484 -0.37 -0.1325 -0.0822 -0.08 -0.359281437 -0.34607987636903 -0.34735692744804 -0.4578 -0.8928 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D12 mock treatment -0.4381 -0.313 -0.24 0.3065 0.357 0.33 0.136752137 0.14995369763097 0.150507033853145 0.1395 0.3209 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D13 compound treatment -0.4172 -0.293 -0.22 -0.4733 -0.423 -0.39 -0.370860927 -0.35765936636903 -0.3589791463127 -0.5623 -0.9757 3616533 ACon1_002299 CC1(CO)C(OC2OCC(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)CC4(C)C1CCC5(C)C4CC=C6C7CC(=C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D14 mock treatment -0.2632 -0.139 -0.11 -0.2388 -0.188 -0.17 -0.446153846 -0.43295228536903 -0.434549899737687 -0.4127 -0.8596 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D15 mock treatment -0.5488 -0.424 -0.32 0.0734 0.124 0.11 0.081896552 0.0950981126309696 0.095449029155274 -0.0656 -0.1841 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D16 mock treatment -0.4329 -0.308 -0.24 -0.0376 0.0127 0.01 -0.09375 -0.0805484393690304 -0.0808456669122437 -0.1757 -0.7055 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D17 compound treatment -4.7877 -4.66 -3.56 -4.4545 -4.4 -4.08 -2.813432836 -2.80023127536903 -2.81056426094798 -6.0316 -0.989 3559611 ACon1_002300 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC[C@@]89OC[C@@]%10(CCC(C)(C)CC%109)[C@H](O)C[C@]87C)C5(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D18 mock treatment -0.8543 -0.73 -0.56 -0.5556 -0.505 -0.47 -0.296296296 -0.28309473536903 -0.284139368304808 -0.7556 -0.9678 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D19 compound treatment -0.3654 -0.241 -0.18 -0.6111 -0.561 -0.52 -0.422764228 -0.40956266736903 -0.411073972943261 -0.6432 -0.9358 3559413 ACon1_002301 COC(=O)[C@H]1CC[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)C12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D20 mock treatment -0.3653 -0.241 -0.18 -0.1301 -0.0798 -0.07 -0.112903226 -0.0997016653690304 -0.100069569220229 -0.2064 -0.9308 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D21 compound treatment 0.3879 0.513 0.39 -0.5939 -0.544 -0.5 -0.384057971 -0.37085641036903 -0.372224888027969 -0.2797 -0.3789 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D22 mock treatment -0.3431 -0.218 -0.17 -0.1298 -0.0795 -0.07 -0.282258065 -0.26905650436903 -0.270049335569804 -0.2946 -0.9044 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D23 compound treatment -2.1557 -2.03 -1.55 -0.5272 -0.477 -0.44 -0.863309353 -0.85010779236903 -0.853244730248543 -1.6424 -0.9007 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 D24 mock treatment -0.3571 -0.232 -0.18 -0.0859 -0.0356 -0.03 -0.025641026 -0.0124394653690304 -0.0124853675833934 -0.1287 -0.7114 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E01 mock treatment 0.081 0.206 0.16 0.21 0.26 0.24 0.029761905 0.0429634656309696 0.0431220028470529 0.2547 0.8756 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E02 mock treatment -0.3773 -0.253 -0.19 0.2067 0.257 0.24 0.227513228 0.24071478863097 0.241603037562921 0.1656 0.4245 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E03 compound treatment -0.4907 -0.366 -0.28 -0.2818 -0.231 -0.21 -0.042372881 -0.0291713203690304 -0.0292789639180985 -0.302 -0.8546 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E04 compound treatment -1.2238 -1.1 -0.84 -0.6522 -0.602 -0.56 -0.692307692 -0.67910613136903 -0.681612065048058 -1.1995 -0.9865 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E05 compound treatment 0.2782 0.403 0.31 -0.3651 -0.315 -0.29 0.230215827 0.24341738763097 0.244315609280796 0.1502 0.3073 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E06 compound treatment 1.8084 1.93 1.07 0.4323 0.483 0.45 1.330578512 1.34378007263097 1.16498363107895 1.5464 0.9421 3616546 ACon1_002307 CC1OC(OCC2(C)CCC3(CCC4(C)C(CCC5C6(C)CCC(O)C(C)(COC7OC(CO)C(O)C(O)C7O)C6CCC54C)C3=C2)C(=O)O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E07 compound treatment -0.3802 -0.256 -0.2 0.2408 0.291 0.27 -0.662068966 -0.64886740536903 -0.651261756721829 -0.333 -0.4553 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E08 compound treatment 0.388 0.513 0.39 0.1381 0.188 0.17 0.310606061 0.32380762163097 0.32500248703873 0.5142 0.9564 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E09 mock treatment -1.1815 -1.06 -0.81 -0.458 -0.408 -0.38 -1.5 -1.48679843936903 -1.49228479578821 -1.5451 -0.8892 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E10 mock treatment -1.1734 -1.05 -0.8 -1.125 -1.07 -1.0 -0.926829268 -0.91362770736903 -0.916999036733077 -1.566 -0.9961 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E11 compound treatment -2.1857 -2.06 -1.57 -1.871 -1.82 -1.69 -1.604651163 -1.59144960236903 -1.59732212651929 -2.8036 -0.9996 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E12 compound treatment -3.7351 -3.61 -2.76 -1.5028 -1.45 -1.34 -3.702702703 -3.68950114236903 -3.70311557573136 -4.5052 -0.9371 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E13 compound treatment -0.3771 -0.252 -0.19 0.2547 0.305 0.28 0.274509804 0.28771136463097 0.288773033146632 0.2185 0.4883 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E14 compound treatment -1.346 -1.22 -0.93 -0.4541 -0.404 -0.37 -0.280193237 -0.26699167636903 -0.267976888257022 -0.9086 -0.8743 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E15 compound treatment -1.2857 -1.16 -0.89 -0.7687 -0.718 -0.67 -0.684931507 -0.671729946369031 -0.674208661577247 -1.2849 -0.9907 3554678 ACon1_002314 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)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C[C@H]5\C(=C\C)\[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E16 compound treatment -1.22 -1.1 -0.84 -1.0183 -0.968 -0.9 -0.765625 -0.75242343936903 -0.755199917375205 -1.4361 -0.9976 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E17 mock treatment -0.438 -0.313 -0.24 -0.0219 0.0285 0.03 0.007518797 0.0207203576309696 0.020796816728643 -0.1108 -0.459 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E18 mock treatment -1.5066 -1.38 -1.05 -0.3155 -0.265 -0.25 -0.302521008 -0.28931944736903 -0.290387049785899 -0.9183 -0.8191 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E19 compound treatment -2.0613 -1.94 -1.48 -1.4869 -1.44 -1.33 0.141891892 0.15509345263097 0.155665754791695 -1.5314 -0.7678 3553717 ACon1_002316 CC(CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(=C/C(=C/C(=O)O)/C)/C)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E20 compound treatment -3.2053 -3.08 -2.35 -1.3264 -1.28 -1.18 -1.008064516 -0.99486295536903 -0.998534046632556 -2.616 -0.9296 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E21 compound treatment 0.3562 0.481 0.37 0.1621 0.212 0.2 0.332155477 0.34535703763097 0.346631421400917 0.5255 0.9701 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E22 compound treatment 0.8324 0.957 0.73 0.4525 0.503 0.47 0.793911007 0.80711256763097 0.810090851101795 1.1582 0.9766 3616560 ACon1_002319 O[C@@H]1[C@@H](COC(=O)/C=C/C2(O)C=CC(=O)C=C2)O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@H]1OC(=O)/C=C/C4(O)C=CC(=O)C=C4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E23 compound treatment 0.304 0.429 0.33 0.6583 0.709 0.66 0.550724638 0.56392619863097 0.566007112921621 0.8945 0.9657 1088382 ACon1_002320 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 E24 compound treatment -2.6861 -2.56 -1.95 -1.3961 -1.35 -1.25 -1.202702703 -1.18950114236903 -1.19389045772964 -2.5373 -0.9731 3616565 ACon1_002321 OC[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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F01 mock treatment -0.5111 -0.386 -0.29 -0.1444 -0.0941 -0.09 -0.962732919 -0.94953135836903 -0.953035173899944 -0.7708 -0.7697 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F02 mock treatment 0.2225 0.347 0.26 0.1038 0.154 0.14 0.162037037 0.17523859763097 0.17588523632761 0.3369 0.9666 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F03 compound treatment 0.0476 0.172 0.13 0.6382 0.688 0.64 0.890804598 0.90400615863097 0.907341984026029 0.9678 0.8667 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F04 mock treatment -0.3943 -0.27 -0.21 -0.1465 -0.0962 -0.09 -0.412280702 -0.39907914136903 -0.400551762237491 -0.4015 -0.8746 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F05 compound treatment 1.2169 1.34 0.93 0.5395 0.59 0.55 0.121428571 0.13463013163097 0.135126923171322 0.9289 0.8562 3616570 ACon1_002323 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]4CN5CCc6c([nH]c7ccccc67)[C@]5(C[C@@H]31)O4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F06 mock treatment 0.0166 0.141 0.11 0.0979 0.148 0.14 0.270491803 0.28369336363097 0.284740205533289 0.3059 0.9158 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F07 compound treatment -0.5444 -0.42 -0.32 0.2242 0.275 0.25 -0.193277311 -0.18007575036903 -0.180740238387591 -0.1425 -0.3188 3616572 ACon1_002324 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC3OCC(O)C(O)C3O)O[C@@H](Oc4cc(O)c5C(=O)CC(Oc5c4)c6ccc(O)cc6)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F08 mock treatment -0.7429 -0.618 -0.47 -0.6667 -0.616 -0.57 -1.214285714 -1.20108415336903 -1.20551621058696 -1.2979 -0.9174 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F09 mock treatment 0.6481 0.773 0.59 0.2893 0.34 0.31 0.974025974 0.98722753463097 0.990870450831575 1.0941 0.9154 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F10 mock treatment -0.2188 -0.0941 -0.07 -0.2042 -0.154 -0.14 -0.054794521 -0.0415929603690304 -0.0417464403560084 -0.1478 -0.8963 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F11 compound treatment 1.1719 1.3 0.91 1.0935 1.14 1.01 1.298892989 1.31209454963097 1.15248940420129 1.7785 0.9955 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F12 mock treatment 0.2195 0.344 0.26 -0.2508 -0.2 -0.19 -0.176470588 -0.16326902736903 -0.163871497786432 -0.0501 -0.1389 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F13 compound treatment -0.8703 -0.746 -0.57 -0.2955 -0.245 -0.23 -0.355555556 -0.34235399536903 -0.343617297771286 -0.6579 -0.9367 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F14 mock treatment -0.2143 -0.0896 -0.07 -0.1875 -0.137 -0.13 0.026143791 0.0393453516309696 0.0394905378356155 -0.09 -0.6019 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F15 compound treatment -3.2706 -3.15 -2.4 -2.3314 -2.28 -2.11 -1.326241135 -1.31303957436903 -1.31788475237482 -3.3664 -0.9734 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F16 mock treatment -0.3372 -0.213 -0.16 0.2482 0.299 0.28 -0.10619469 -0.0929931293690304 -0.0933362784057416 0.0121 0.0361 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F17 mock treatment -0.2437 -0.119 -0.09 -0.1161 -0.0658 -0.06 0.0546875 0.0678890606309696 0.0681395744691081 -0.0483 -0.3747 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F18 mock treatment 0.1017 0.226 0.17 0.321 0.371 0.34 0.015748031 0.0289495916309696 0.0290564169905285 0.315 0.8163 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F19 compound treatment -0.9492 -0.825 -0.63 -0.6438 -0.593 -0.55 -0.130081301 -0.11687974036903 -0.117311032127796 -0.7483 -0.887 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F20 mock treatment -0.9515 -0.827 -0.63 -0.1556 -0.105 -0.1 -0.054794521 -0.0415929603690304 -0.0417464403560084 -0.4446 -0.695 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F21 compound treatment -1.5385 -1.41 -1.08 -1.5621 -1.51 -1.4 -0.875 -0.86179843936903 -0.86497851628778 -1.9305 -0.9811 3558554 ACon1_002329 CC1(C)CC[C@@]2([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]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F22 mock treatment -0.1576 -0.0329 -0.03 -0.1159 -0.0656 -0.06 0.048275862 0.0614774226309696 0.0617042772222544 -0.014 -0.1549 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F23 compound treatment -0.0548 0.0699 0.05 0.0055 0.0558 0.05 0.028985507 0.0421870676309696 0.0423427399017864 0.085 0.9952 3616583 ACon1_002330 OC(=O)c1cc(O)c(O)c(O)c1Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@@H]4OC(=O)c8cc(O)c(O)c(O)c8-c3c(O)c2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 F24 mock treatment 0.0949 0.22 0.17 -1.0478 -0.998 -0.92 -0.11627907 -0.10307750936903 -0.103457870243931 -0.4963 -0.5255 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G01 compound treatment -0.1594 -0.0348 -0.03 0.0815 0.132 0.12 -0.62987013 -0.61666856936903 -0.618944105497182 -0.3022 -0.4786 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G02 compound treatment -2.8474 -2.72 -2.08 -2.1865 -2.14 -1.98 -2.303191489 -2.28998992836903 -2.29844009929381 -3.6686 -0.998 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G03 mock treatment -0.7228 -0.598 -0.46 -0.7389 -0.689 -0.64 -0.730337079 -0.71713551836903 -0.719781782281101 -1.0472 -0.9838 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G04 mock treatment -1.0551 -0.93 -0.71 -1.3098 -1.26 -1.17 -0.443661972 -0.43046041136903 -0.432048830605009 -1.3327 -0.9306 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G05 compound treatment -0.9194 -0.795 -0.61 -1.0726 -1.02 -0.95 -0.477987421 -0.46478586036903 -0.466500942132004 -1.166 -0.958 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G06 compound treatment -0.4836 -0.359 -0.27 -0.086 -0.0357 -0.03 -0.296511628 -0.28331006736903 -0.284355494890052 -0.3414 -0.8617 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G07 compound treatment -1.4903 -1.37 -1.04 -0.8616 -0.811 -0.75 -0.798611111 -0.78540955036903 -0.788307748681762 -1.4905 -0.9889 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G08 compound treatment -1.9831 -1.86 -1.42 -1.4813 -1.43 -1.33 -2.06741573 -2.05421416936903 -2.06179431661432 -2.7742 -0.9797 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G09 compound treatment -2.414 -2.29 -1.75 -1.7714 -1.72 -1.59 -1.040909091 -1.02770753036903 -1.03149981966459 -2.5243 -0.9784 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G10 compound treatment -2.311 -2.19 -1.67 -1.5543 -1.5 -1.39 -0.465437788 -0.45223622736903 -0.453905000393882 -2.0293 -0.9141 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G11 compound treatment -0.6316 -0.507 -0.39 -1.0166 -0.966 -0.89 0.178571429 0.19177298963097 0.192480641014525 -0.6288 -0.6328 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G12 compound treatment -0.1524 -0.0278 -0.02 -0.0663 -0.016 -0.01 -0.04 -0.0267984393690304 -0.0268973268752069 -0.0363 -0.9733 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G13 compound treatment -2.7946 -2.67 -2.04 -1.0202 -0.97 -0.9 -1.472727273 -1.45952571236903 -1.46491143113829 -2.5406 -0.9532 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G14 compound treatment -2.335 -2.21 -1.69 -0.9286 -0.878 -0.81 -1.41509434 -1.40189277936903 -1.4070658298952 -2.2557 -0.9631 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G15 compound treatment -0.8235 -0.699 -0.53 -1.0769 -1.03 -0.95 -0.960893855 -0.94769229436903 -0.951189323666979 -1.4059 -0.9718 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G16 compound treatment -1.654 -1.53 -1.17 -2.195 -2.14 -1.99 -0.753424658 -0.74022309736903 -0.74295455553736 -2.2493 -0.9294 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G17 compound treatment -0.5 -0.375 -0.29 -0.1515 -0.101 -0.09 -0.255813953 -0.24261239236903 -0.243507643548344 -0.3601 -0.9293 3558054 ACon1_002345 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)/[C@@H]1CC(=O)OCCc3ccc(O)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G18 compound treatment -1.4686 -1.34 -1.03 -0.3544 -0.304 -0.28 -0.460431655 -0.44723009436903 -0.448880394526819 -1.0139 -0.8783 3553083 ACon1_002346 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G19 mock treatment -0.8707 -0.746 -0.57 -0.4545 -0.404 -0.37 -0.275641026 -0.26243946536903 -0.263407879383565 -0.6969 -0.954 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G20 mock treatment -0.6377 -0.513 -0.39 -0.64 -0.59 -0.55 -0.435 -0.42179843936903 -0.423354895519478 -0.7857 -0.9894 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G21 compound treatment -2.0667 -1.94 -1.48 -0.8559 -0.806 -0.75 -1.528688525 -1.51548696436903 -1.52107918279958 -2.1645 -0.9616 3557521 ACon1_002347 COc1cc(/C=C/C(=O)OC2C(O)C(O)C(OC3(CO)OC(CO)C(O)C3O)OC2COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G22 compound treatment -1.2198 -1.1 -0.84 -0.8483 -0.798 -0.74 -0.00462963 0.0085719306309696 0.00860356145959889 -0.9041 -0.8105 3557725 ACon1_002348 OC[C@H]1OC(Oc2cc(O)c3c(=O)c(O)c(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G23 compound treatment -0.0617 0.0629 0.05 -0.0565 -0.00616 -0.01 -0.290322581 -0.27712102036903 -0.278143610014494 -0.1361 -0.4822 3558206 ACon1_002349 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](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 G24 compound treatment -3.1302 -3.01 -2.29 -2.9372 -2.89 -2.67 -4.026041667 -4.01284010636903 -4.02764767577034 -5.1929 -0.9705 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H01 compound treatment -1.6296 -1.5 -1.15 -0.7778 -0.727 -0.67 -0.832116788 -0.81891522736903 -0.821937063211383 -1.5265 -0.9756 3616603 ACon1_002351 O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H02 mock treatment 0.5263 0.651 0.5 -0.6259 -0.576 -0.53 0.145695364 0.15889692463097 0.159483261782902 0.0712 0.0955 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H03 mock treatment -1.2837 -1.16 -0.88 -0.8661 -0.816 -0.76 -0.023809524 -0.0106079633690304 -0.0106471072545653 -0.9529 -0.8192 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H04 mock treatment -0.1433 -0.0187 -0.01 0.3072 0.358 0.33 -0.170542636 -0.15734107536903 -0.157921671363749 0.0917 0.2499 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H05 compound treatment -0.4538 -0.329 -0.25 -1.6965 -1.65 -1.52 -1.774834437 -1.76163287636903 -1.76813338483311 -2.0459 -0.8714 3616608 ACon1_002352 COC(=O)C1=CC(=C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H06 mock treatment -0.4082 -0.284 -0.22 0.1222 0.172 0.16 -0.355932203 -0.34273064236903 -0.343995334616494 -0.2313 -0.5298 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H07 compound treatment 1.0483 1.17 0.87 0.625 0.675 0.63 0.823170732 0.83637229263097 0.839458545868124 1.3508 0.9902 3616611 ACon1_002353 CC(C)(CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]3C(=CC[C@]4(C(=O)O)C3=CCC5[C@@]6(C)CC[C@H](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(C)(C)C6CC[C@]54C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H08 mock treatment -0.4929 -0.368 -0.28 -0.6319 -0.582 -0.54 -0.028776978 -0.0155754173690304 -0.0156328913942925 -0.4822 -0.7935 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H09 compound treatment -0.7597 -0.635 -0.48 -0.0175 0.0328 0.03 -0.048543689 -0.0353421283690304 -0.0354725424908848 -0.2827 -0.5808 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H10 mock treatment -0.6408 -0.516 -0.39 -0.1962 -0.146 -0.14 0.034246575 0.0474481356309696 0.0476232214910324 -0.2779 -0.6631 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H11 compound treatment -1.3073 -1.18 -0.9 -0.6335 -0.583 -0.54 -0.904761905 -0.89156034436903 -0.894850244122012 -1.3495 -0.9773 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H12 mock treatment -0.4 -0.275 -0.21 -0.6404 -0.59 -0.55 0.049586777 0.0627883376309696 0.0630200295604805 -0.4004 -0.68 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H13 compound treatment -2.7816 -2.66 -2.03 -2.0896 -2.04 -1.89 -0.887323944 -0.87412238336903 -0.877347936222839 -2.7673 -0.9522 3616618 ACon1_002356 CC(O)CCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H14 mock treatment -0.2137 -0.089 -0.07 -0.3586 -0.308 -0.29 -0.130434783 -0.11723322236903 -0.117665818493061 -0.272 -0.8603 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H15 compound treatment -0.6279 -0.503 -0.38 0.1141 0.164 0.15 -0.138461538 -0.12525997736903 -0.125722192597879 -0.2064 -0.478 3616621 ACon1_002357 CC1(C)CC[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@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H16 mock treatment -0.2033 -0.0787 -0.06 0.0578 0.108 0.1 -0.136690647 -0.12348908636903 -0.123944766926502 -0.0484 -0.2844 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H17 compound treatment 0.8457 0.97 0.74 0.679 0.729 0.68 0.753731343 0.76693290363097 0.769762922245127 1.2619 0.9985 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H18 mock treatment -0.1604 -0.0357 -0.03 0.2115 0.262 0.24 -0.218309859 -0.20510829836903 -0.205865157671265 0.0054 0.0169 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H19 mock treatment -0.2637 -0.139 -0.11 0.0437 0.0941 0.09 0.12195122 0.13515278063097 0.135651500770802 0.0674 0.349 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H20 mock treatment 0.0464 0.171 0.13 -0.3706 -0.32 -0.3 -0.134615385 -0.12141382436903 -0.121861847111768 -0.1662 -0.4801 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H21 compound treatment -1.2 -1.08 -0.82 -1.6774 -1.63 -1.51 -1.181034483 -1.16783292236903 -1.17214228097509 -2.0204 -0.9724 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H22 mock treatment 0.0781 0.203 0.15 -0.2714 -0.221 -0.2 -0.090225564 -0.0770240033690304 -0.0773082255770479 -0.0735 -0.2744 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H23 compound treatment -3.6863 -3.56 -2.72 -1.7818 -1.73 -1.6 -3.909722222 -3.89652066136903 -3.91089900652793 -4.7528 -0.9458 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 H24 mock treatment 0.015 0.14 0.11 0.1513 0.202 0.19 0.104 0.11720156063097 0.117634039921692 0.2372 0.9681 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I01 compound treatment -2.2995 -2.17 -1.66 -0.7027 -0.652 -0.6 -0.759036145 -0.745834584369031 -0.748586749189256 -1.7391 -0.9066 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I02 compound treatment -1.1946 -1.07 -0.82 -0.4277 -0.377 -0.35 0.096774194 0.10997575463097 0.110381570356489 -0.6094 -0.681 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I03 compound treatment -0.5444 -0.42 -0.32 -0.4178 -0.367 -0.34 -0.206666667 -0.19346510636903 -0.194179001743218 -0.4935 -0.9752 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I04 compound treatment -0.7843 -0.66 -0.5 -1.1895 -1.14 -1.05 -0.454237288 -0.44103572736903 -0.442663170020211 -1.1552 -0.9243 3616624 ACon1_002364 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(C)NC(=O)/C=C/C(=O)O)C(C)c3c[nH]c4ccccc34 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I05 mock treatment -0.3665 -0.242 -0.18 0.1908 0.241 0.22 0.01369863 0.0269001906309696 0.0269994536041053 0.0379 0.1304 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I06 mock treatment -1.0611 -0.936 -0.71 0.1294 0.18 0.17 -0.16 -0.14679843936903 -0.147340132539289 -0.4016 -0.5366 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I07 compound treatment -1.0711 -0.946 -0.72 -0.603 -0.553 -0.51 -0.586206897 -0.57300533636903 -0.575119753106477 -1.0445 -0.9895 3616627 ACon1_002365 C[C@H]1[C@H](O)CCC2=C[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I08 compound treatment 0.4529 0.578 0.44 0.3861 0.436 0.4 0.528301887 0.54150344763097 0.543501620912062 0.8015 0.992 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I09 compound treatment -0.4252 -0.301 -0.23 -0.3 -0.25 -0.23 -0.470198675 -0.45699711436903 -0.45868345529163 -0.5307 -0.9434 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I10 compound treatment -1.8043 -1.68 -1.28 -2.0548 -2.0 -1.86 -1.86875 -1.85554843936903 -1.86239550069346 -2.8869 -0.9869 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I11 compound treatment -1.6897 -1.57 -1.19 -0.6535 -0.603 -0.56 -0.353846154 -0.34064459336903 -0.341901587997221 -1.2094 -0.8879 3558142 ACon1_002369 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]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I12 compound treatment -3.1646 -3.04 -2.32 -1.445 -1.39 -1.29 -1.430463576 -1.41726201536903 -1.42249177910148 -2.9062 -0.9649 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I13 compound treatment -1.3368 -1.21 -0.92 -0.7842 -0.734 -0.68 -0.744318182 -0.73111662136903 -0.733814476211088 -1.3501 -0.991 3554843 ACon1_002371 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(OC)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I14 compound treatment -0.4272 -0.303 -0.23 0.3585 0.409 0.38 0.405228758 0.41843031863097 0.419974346256916 0.3277 0.5366 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I15 compound treatment -2.5902 -2.47 -1.88 -2.0708 -2.02 -1.87 -1.9125 -1.89929843936903 -1.90630694025849 -3.2671 -1.0 3552057 ACon1_002373 C/C=C/C(O)C(C)CC(C)C(OC(=O)CCC(=O)O)C(C)/C=C/C=C/C=C(\C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I16 compound treatment -2.7136 -2.59 -1.98 -1.4887 -1.44 -1.33 -3.087412587 -3.07421102636903 -3.0855550101612 -3.691 -0.9468 3554656 ACon1_002374 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](OC(=O)C)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I17 compound treatment -0.2841 -0.159 -0.12 -3.0518 -3.0 -2.78 -3.141176471 -3.12797491036903 -3.13951728543085 -3.4875 -0.8314 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I18 compound treatment 0.7893 0.914 0.7 0.2818 0.332 0.31 0.441260745 0.45446230563097 0.456139292989681 0.8435 0.9497 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I19 compound treatment -0.856 -0.731 -0.56 -0.0307 0.0197 0.02 -0.363128492 -0.34992693136903 -0.351218178262573 -0.5145 -0.7799 3559399 ACon1_002377 OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I20 compound treatment -0.1324 -0.00771 -0.01 0.5684 0.619 0.57 0.578378378 0.59157993863097 0.593762896527497 0.6702 0.8122 3616634 ACon1_002378 CC(CC(C)OC(=O)/C=C/c1ccc(O)cc1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I21 mock treatment -0.6324 -0.508 -0.39 -0.4894 -0.439 -0.41 -0.595890411 -0.58268885036903 -0.584838999730206 -0.7961 -0.9818 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I22 mock treatment -0.663 -0.538 -0.41 -0.8359 -0.786 -0.73 -0.33125 -0.31804843936903 -0.319222053122407 -0.8415 -0.9409 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I23 compound treatment -0.7862 -0.662 -0.5 -0.951 -0.901 -0.83 -0.414634146 -0.40143258536903 -0.402913890556936 -1.0056 -0.9533 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 I24 compound treatment -1.2523 -1.13 -0.86 -0.1824 -0.132 -0.12 -0.133858268 -0.12065670736903 -0.121101936314302 -0.6373 -0.7263 3616636 ACon1_002380 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J01 compound treatment -2.2513 -2.13 -1.62 -1.04 -0.99 -0.92 -0.724489796 -0.71128823536903 -0.713912922530835 -1.8782 -0.9411 3616638 ACon1_002381 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)Oc4cc5occ(c6ccc(O)cc6)c(=O)c5c(O)c4C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J02 mock treatment -0.3455 -0.221 -0.17 0.1487 0.199 0.18 -0.573170732 -0.55996917136903 -0.562035484042311 -0.3154 -0.5129 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J03 compound treatment -1.3415 -1.22 -0.93 -1.0755 -1.03 -0.95 -0.496062992 -0.48286143136903 -0.484643212842173 -1.364 -0.9649 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J04 mock treatment -0.3006 -0.176 -0.13 0.0479 0.0982 0.09 -0.288135593 -0.27493403236903 -0.275948551925547 -0.1843 -0.576 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J05 mock treatment -0.5294 -0.405 -0.31 0.1439 0.194 0.18 -0.193103448 -0.17990188736903 -0.180565733824915 -0.1787 -0.4464 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J06 mock treatment 0.2513 0.376 0.29 0.0183 0.0686 0.06 0.04 0.0532015606309696 0.0533978769008481 0.2331 0.7807 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J07 compound treatment 0.5887 0.713 0.54 0.3386 0.389 0.36 1.480620155 1.49382171563097 1.22018186736703 1.2267 0.8865 3616641 ACon1_002383 CC1(CO)C(CCC2(C)C1CCC3(C)C2CC=C4C5CC(=C)CCC5(CCC43C)C(=O)OC6OC(CO)C(O)C(O)C6OC7OCC(O)C(O)C7O)OC8OC(CO)C(O)C(O)C8O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J08 mock treatment -1.0 -0.875 -0.67 -0.1533 -0.103 -0.1 0.45323741 0.46643897063097 0.468160152448837 -0.1704 -0.2075 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J09 compound treatment 0.0355 0.16 0.12 -0.2671 -0.217 -0.2 -0.175324675 -0.16212311436903 -0.162721356313374 -0.1393 -0.4873 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J10 mock treatment -0.212 -0.0873 -0.07 -0.0698 -0.0195 -0.02 -0.278571429 -0.26536986836903 -0.266349095708952 -0.2026 -0.7365 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J11 compound treatment -0.8947 -0.77 -0.59 0.6502 0.7 0.65 0.659259259 0.67246081963097 0.67494223179602 0.4249 0.3844 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J12 mock treatment 0.4746 0.599 0.46 0.1262 0.176 0.16 0.363636364 0.37683792463097 0.378228474359867 0.5767 0.937 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J13 compound treatment 3.3535 3.48 1.27 0.6928 0.743 0.69 1.351955307 1.36515686763097 1.17323924308138 1.8052 0.9717 3616646 ACon1_002386 O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c3coc4cc(O)ccc4c3=O)O[C@@H]([C@H]1O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J14 mock treatment -0.4881 -0.363 -0.28 -0.0184 0.0319 0.03 0.217687075 0.23088863563097 0.23174062559455 -0.0093 -0.0256 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J15 compound treatment -0.9872 -0.863 -0.66 -0.8802 -0.83 -0.77 -0.157480315 -0.14427875436903 -0.144811149782708 -0.9073 -0.8877 3616648 ACon1_002387 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](CO)O[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J16 mock treatment -0.7257 -0.601 -0.46 -0.0964 -0.0461 -0.04 -0.040983607 -0.0277820463690304 -0.0278845634314638 -0.3056 -0.6621 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J17 compound treatment -0.6271 -0.502 -0.38 -0.1084 -0.0581 -0.05 -0.269230769 -0.25602920836903 -0.256973968232666 -0.4008 -0.8625 3557669 ACon1_002388 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@]61OCC(=C)[C@H](O)[C@@H]6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J18 mock treatment 0.0 0.125 0.1 0.2857 0.336 0.31 0.0 0.0132015606309696 0.0132502750128206 0.2422 0.7438 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J19 compound treatment -0.3033 -0.179 -0.14 0.0606 0.111 0.1 -0.2 -0.18679843936903 -0.187487734427317 -0.1277 -0.5035 3559791 ACon1_002389 COc1ccc(cc1)C(=O)O[C@H]2CC(=CC[C@@]3(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]23)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J20 mock treatment -1.1552 -1.03 -0.79 0.0927 0.143 0.13 -0.18 -0.16679843936903 -0.167413933483303 -0.4742 -0.582 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J21 mock treatment -0.4536 -0.329 -0.25 -0.5517 -0.501 -0.46 -0.366013072 -0.35281151136903 -0.354113402498928 -0.6174 -0.9714 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J22 mock treatment -0.026 0.0987 0.08 -0.2537 -0.203 -0.19 0.186046512 0.19924807263097 0.199983307423624 0.0502 0.1762 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J23 mock treatment -0.0621 0.0626 0.05 -0.007 0.0433 0.04 -0.276923077 -0.26372151636903 -0.264694661212269 -0.1021 -0.3754 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 J24 mock treatment 0.15 0.275 0.21 0.1681 0.218 0.2 0.290076336 0.30327789663097 0.304397006384463 0.4135 0.9815 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K01 compound treatment -1.772 -1.65 -1.26 0.2377 0.288 0.27 -0.961538462 -0.94833690136903 -0.951836309297235 -1.1213 -0.7012 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K02 compound treatment -2.3768 -2.25 -1.72 -1.1968 -1.15 -1.06 -0.995049505 -0.98184794436903 -0.985471009627649 -2.1741 -0.9673 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K03 compound treatment -1.5025 -1.38 -1.05 -0.9756 -0.925 -0.86 -0.41011236 -0.39691079936903 -0.398375418953164 -1.3317 -0.9421 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K04 compound treatment -1.1214 -0.997 -0.76 -1.0531 -1.0 -0.93 -0.768907563 -0.75570600236903 -0.758494593187614 -1.4132 -0.9953 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K05 compound treatment -0.1295 -0.00482 0.0 -0.4559 -0.406 -0.38 0.524064171 0.53726573163097 0.539248267539999 0.0924 0.1406 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K06 compound treatment -0.8503 -0.726 -0.55 0.0751 0.125 0.12 0.097744361 0.11094592163097 0.111355317318512 -0.1883 -0.3266 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K07 mock treatment -0.834 -0.709 -0.54 -0.2404 -0.19 -0.18 -0.254658385 -0.24145682436903 -0.24234781144788 -0.5541 -0.8956 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K08 mock treatment -0.4392 -0.315 -0.24 -0.0802 -0.0299 -0.03 -0.125 -0.11179843936903 -0.112210980887265 -0.2194 -0.8234 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K09 compound treatment -0.0585 0.0661 0.05 0.0145 0.0648 0.06 -0.341836735 -0.32863517436903 -0.329847853674258 -0.1267 -0.3736 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K10 compound treatment -1.4804 -1.36 -1.03 -1.0524 -1.0 -0.93 -0.989304813 -0.97610325236903 -0.979705119443015 -1.6986 -0.999 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K11 compound treatment -1.6615 -1.54 -1.17 -0.972 -0.922 -0.85 -1.022346369 -1.00914480836903 -1.01286860034424 -1.7547 -0.9918 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K12 compound treatment -1.3879 -1.26 -0.96 -1.1852 -1.13 -1.05 -1.34057971 -1.32737814936903 -1.33227623739336 -1.9325 -0.9902 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K13 compound treatment -4.4486 -4.32 -3.3 -0.0228 0.0275 0.03 -2.520231214 -2.50702965336903 -2.51628071112348 -3.3431 -0.8056 3557992 ACon1_002400 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K14 compound treatment 1.128 1.25 0.9 0.9637 1.01 0.94 0.694300518 0.70750207863097 0.710112794695702 1.4721 0.9931 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K15 mock treatment -0.3023 -0.178 -0.14 -0.0776 -0.0273 -0.03 -0.261538462 -0.24833690136903 -0.249253276256754 -0.2368 -0.8312 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K16 mock treatment -0.9912 -0.867 -0.66 -0.6096 -0.559 -0.52 -0.694063927 -0.68086236636903 -0.683374780638103 -1.0753 -0.9931 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K17 compound treatment -0.7676 -0.643 -0.49 -0.9802 -0.93 -0.86 -0.134078212 -0.12087665136903 -0.121322691918043 -0.8504 -0.8518 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K18 compound treatment -0.8398 -0.715 -0.55 -0.1266 -0.0763 -0.07 -0.398496241 -0.38529468036903 -0.386716435925765 -0.5791 -0.8611 3616656 ACon1_002403 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]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C/c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K19 compound treatment -0.2403 -0.116 -0.09 -0.5502 -0.5 -0.46 0.364705882 0.37790744263097 0.379301938931769 -0.0992 -0.1641 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K20 compound treatment -4.1808 -4.06 -3.1 -3.5556 -3.51 -3.25 -2.389221557 -2.37601999636903 -2.38478762230541 -5.0378 -0.9918 3558737 ACon1_002405 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K21 compound treatment -3.5 -3.38 -2.58 -0.9071 -0.857 -0.79 -1.76344086 -1.75023929936903 -1.7566977649962 -2.9594 -0.9199 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K22 compound treatment 1.337 1.46 0.96 1.0432 1.09 0.99 0.387283237 0.40048479763097 0.401962605437385 1.3596 0.9452 3616657 ACon1_002407 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC6OC(CO)C(O)C(O)C6O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K23 mock treatment -0.3253 -0.201 -0.15 -0.6009 -0.551 -0.51 -0.686746988 -0.67354542736903 -0.676030841787829 -0.7731 -0.8984 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 K24 mock treatment -1.3667 -1.24 -0.95 -1.3077 -1.26 -1.16 -1.035971223 -1.02276966236903 -1.0265437306986 -1.8121 -0.9964 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L01 compound treatment -1.1245 -1.0 -0.76 -0.5019 -0.452 -0.42 -0.451807229 -0.43860566836903 -0.440224143987801 -0.9361 -0.96 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L02 mock treatment -0.0769 0.0477 0.04 0.2162 0.267 0.25 -0.066666667 -0.0534651063690304 -0.0536623951351218 0.1325 0.5194 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L03 compound treatment -3.8109 -3.69 -2.81 -4.6529 -4.6 -4.26 -2.885135135 -2.87193357436903 -2.88253114481569 -5.7489 -0.9804 3616661 ACon1_002409 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc3O[C@@H]([C@@H](Oc3c2)C(=O)O)c4ccc(O)c(O)c4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L04 mock treatment -0.2213 -0.0967 -0.07 0.1015 0.152 0.14 -0.126865672 -0.11366411136903 -0.114083537305006 -0.0273 -0.1396 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L05 compound treatment -0.407 -0.282 -0.22 -0.8435 -0.793 -0.73 -0.724637681 -0.71143612036903 -0.714061353233465 -0.9607 -0.9178 3616663 ACon1_002410 COC(=O)C1CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H]3C(=O)O[C@@H](C[C@]32C)c4ccoc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L06 mock treatment -0.1991 -0.0744 -0.06 0.1049 0.155 0.14 -0.222222222 -0.20902066136903 -0.209791957475401 -0.0709 -0.2721 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L07 mock treatment -0.0239 0.101 0.08 0.0465 0.0968 0.09 -0.099415205 -0.0862136443690304 -0.0865317767860953 0.0462 0.3155 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L08 mock treatment 0.0253 0.15 0.11 -0.3887 -0.338 -0.31 0.146666667 0.15986822763097 0.160458148936818 -0.0222 -0.0599 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L09 compound treatment 0.273 0.398 0.3 -0.2075 -0.157 -0.15 0.140495868 0.15369742863097 0.154264579397242 0.1802 0.4867 3616665 ACon1_002411 C/C(=C\CCC(C)(OC1OCC(O)C(O)C1OC(=O)\C(=C\CCC(C)(O)C=C)\C)C=C)/C(=O)OC2CC3(C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(=O)OC%10OCC(OC%11OC(CO)C(O)C(OC%12OC(CO)C(OC%13OC(CO)C(O)C(O)C%13O)C(O)C%12O)C%11O)C(O)C%10O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L10 mock treatment 0.5288 0.653 0.5 0.0142 0.0645 0.06 0.190839695 0.20404125563097 0.204794177495135 0.4406 0.8124 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L11 compound treatment -1.3226 -1.2 -0.91 -0.4507 -0.4 -0.37 -0.678832117 -0.66563055636903 -0.668086764540251 -1.1276 -0.9464 3616667 ACon1_002412 CC1OC(OC2C(O)C(O)C(C)OC2OC3(C)CC(OC4OC(CO)C(O)C(OC(=O)C)C4O)C5C(CCC6C(C)(C)CCCC65C)O3)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L12 mock treatment -0.1441 -0.0194 -0.01 -0.1513 -0.101 -0.09 0.184210526 0.19741208663097 0.198140546548624 0.0518 0.2361 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L13 compound treatment -0.5674 -0.443 -0.34 0.1798 0.23 0.21 -0.190789474 -0.17758791336903 -0.178243221151633 -0.175 -0.4 3558283 ACon1_002413 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%111CCC(C)CO%11 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L14 mock treatment -0.0163 0.108 0.08 -0.0736 -0.0233 -0.02 -0.447368421 -0.43416686036903 -0.435768956576766 -0.2163 -0.4871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L15 mock treatment -0.3019 -0.177 -0.14 -0.0485 0.00183 0.0 0.037558685 0.0507602456309696 0.0509475533332663 -0.0477 -0.33 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L16 mock treatment 0.0753 0.2 0.15 0.2108 0.261 0.24 -0.125 -0.11179843936903 -0.112210980887265 0.1629 0.5304 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L17 compound treatment 0.6336 0.758 0.58 -0.2914 -0.241 -0.22 0.154411765 0.16761332563097 0.168231826714012 0.3023 0.4705 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L18 mock treatment -0.8556 -0.731 -0.56 -0.0059 0.0444 0.04 -0.233576642 -0.22037508136903 -0.221188275821137 -0.426 -0.7083 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L19 compound treatment 0.3676 0.492 0.38 0.28 0.33 0.31 0.215827338 0.22902889863097 0.229874026077239 0.5262 0.9813 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L20 mock treatment -0.2018 -0.0771 -0.06 0.6928 0.743 0.69 0.026666667 0.0398682276309696 0.0400153432727356 0.3864 0.5585 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L21 compound treatment -0.2077 -0.0831 -0.06 -0.7208 -0.67 -0.62 -0.4 -0.38679843936903 -0.388225743867454 -0.6192 -0.8425 3558013 ACon1_002416 CC(=O)O[C@H]1CC(C)(C)CC2[C@@]31CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L22 mock treatment 0.0415 0.166 0.13 0.5353 0.586 0.54 0.287833828 0.30103538863097 0.302146223424095 0.5607 0.885 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L23 mock treatment -0.8108 -0.686 -0.52 -0.2232 -0.173 -0.16 -0.488549618 -0.47534805736903 -0.477102114137477 -0.6702 -0.9228 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 L24 mock treatment -0.2562 -0.132 -0.1 0.045 0.0954 0.09 0.11965812 0.13285968063097 0.133349939123566 0.07 0.3708 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M01 compound treatment -0.8258 -0.701 -0.54 -0.0649 -0.0145 -0.01 -0.559322034 -0.54612047336903 -0.548135683693023 -0.6332 -0.8265 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M02 compound treatment -2.0444 -1.92 -1.46 -0.6036 -0.553 -0.51 -0.855263158 -0.84206159736903 -0.845168844409207 -1.6296 -0.9221 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M03 compound treatment -0.7789 -0.654 -0.5 -0.9858 -0.935 -0.87 -1.123287671 -1.11008611036903 -1.11418238051312 -1.4316 -0.9563 3559679 ACon1_002419 COC(=O)[C@@H]1C[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]3(C[C@H]4CC[C@H]32)[C@@H](O)C4=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M04 compound treatment -2.8035 -2.68 -2.04 -1.0783 -1.03 -0.95 -2.108108108 -2.09490654736903 -2.10263685140985 -2.9438 -0.9548 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M05 compound treatment -1.1362 -1.01 -0.77 -0.8634 -0.813 -0.75 -1.432926829 -1.41972526836903 -1.42496412162132 -1.7031 -0.953 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M06 compound treatment -0.1889 -0.0642 -0.05 -0.1195 -0.0692 -0.06 -0.066371681 -0.0531701203690304 -0.0533663206228583 -0.0961 -0.9936 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M07 compound treatment 2.4532 2.58 1.17 2.1024 2.15 1.31 2.47107438 2.48427594063097 1.47399090642734 2.2826 0.9955 3616668 ACon1_002423 CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M08 compound treatment -3.8793 -3.75 -2.87 -2.7778 -2.73 -2.53 -2.918287938 -2.90508637736903 -2.91580628322359 -4.7958 -0.998 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M09 mock treatment -0.2186 -0.094 -0.07 0.1613 0.212 0.2 -0.256756757 -0.24355519636903 -0.244453926539605 -0.0694 -0.216 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M10 mock treatment -0.933 -0.808 -0.62 -0.0269 0.0234 0.02 -0.708333333 -0.69513177236903 -0.697696841419769 -0.7464 -0.8013 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M11 compound treatment -1.4095 -1.28 -0.98 -1.6063 -1.56 -1.44 -0.541176471 -0.52797491036903 -0.52992316270907 -1.7039 -0.9354 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M12 compound treatment -0.469 -0.344 -0.26 -0.126 -0.0757 -0.07 -0.286764706 -0.27356314536903 -0.27457260628781 -0.3507 -0.9074 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M13 mock treatment -0.6045 -0.48 -0.37 -0.3554 -0.305 -0.28 -0.341614907 -0.32841334636903 -0.329625207118467 -0.5648 -0.9945 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M14 mock treatment -0.2087 -0.084 -0.06 0.1481 0.198 0.18 0.071969697 0.0851712576309696 0.0854855435917697 0.1184 0.5572 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M15 compound treatment -1.6611 -1.54 -1.17 -2.2738 -2.22 -2.06 -1.572368421 -1.55916686036903 -1.56492025967754 -2.7691 -0.9752 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M16 compound treatment -0.8921 -0.767 -0.59 -0.2 -0.15 -0.14 -0.235955056 -0.22275349536903 -0.22357546628106 -0.5472 -0.8524 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M17 compound treatment -0.9286 -0.804 -0.61 -0.4583 -0.408 -0.38 -1.582191781 -1.56899022036903 -1.57477986833961 -1.4815 -0.8555 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M18 compound treatment -1.5866 -1.46 -1.12 -0.5918 -0.541 -0.5 -1.563953488 -1.55075192736903 -1.55647427517758 -1.8322 -0.9256 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M19 compound treatment 0.2028 0.327 0.25 1.4706 1.52 1.15 1.920212766 1.93341432663097 1.35194622290016 1.5891 0.8864 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M20 compound treatment 1.0723 1.2 0.88 1.3125 1.36 1.1 0.912280702 0.92548226263097 0.928897335863476 1.68 0.9955 3616682 ACon1_002432 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C5C6C7C5C(C7C(O)(C(=O)OCc8cccc(O)c8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)C64)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M21 compound treatment -6.2314 -6.11 -4.66 -5.189 -5.14 -4.76 -10.0 -9.98679843936903 -10.023650196994 -11.2248 -0.9327 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M22 compound treatment -3.0474 -2.92 -2.23 -2.9713 -2.92 -2.7 -2.914285714 -2.90108415336903 -2.91178929082812 -4.5304 -0.9941 3616684 ACon1_002434 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(=O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M23 compound treatment -0.639 -0.514 -0.39 -0.7783 -0.728 -0.67 -1.29375 -1.28054843936903 -1.28527372355307 -1.3579 -0.9032 3559395 ACon1_002435 C/C=C\1/[C@H](CC(=O)OCCc2ccc(O)cc2)C(=CO[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 M24 compound treatment -0.7664 -0.642 -0.49 -0.6218 -0.572 -0.53 -0.314049587 -0.30084802636903 -0.301958169786565 -0.7626 -0.9756 3559231 ACon1_002436 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@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N01 compound treatment -0.9086 -0.784 -0.6 -0.527 -0.477 -0.44 -0.198895028 -0.18569346736903 -0.186378685028481 -0.7078 -0.9235 2090630 ACon1_002437 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(OC6OC(C)C(O)C(O)C6O)C(O)C2O)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N02 mock treatment -0.1788 -0.0541 -0.04 -0.4744 -0.424 -0.39 -0.278846154 -0.26564459336903 -0.266624834457169 -0.4045 -0.849 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N03 compound treatment -0.6296 -0.505 -0.39 -0.6301 -0.58 -0.54 -0.406015038 -0.39281347736903 -0.394262977641588 -0.76 -0.9877 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N04 mock treatment 0.2078 0.332 0.25 0.2581 0.308 0.29 0.355769231 0.36897079163097 0.370332311267762 0.5251 0.9871 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N05 compound treatment -1.191 -1.07 -0.81 -0.9592 -0.909 -0.84 -1.21630094 -1.20309937936903 -1.20753887286602 -1.6529 -0.9828 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N06 mock treatment -0.0349 0.0898 0.07 -0.034 0.0163 0.02 -0.112068966 -0.0988674053690304 -0.0992322307614515 -0.009 -0.0743 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N07 compound treatment -1.619 -1.49 -1.14 -0.7576 -0.707 -0.65 -0.768656716 -0.75545515536903 -0.758242820550344 -1.4743 -0.9712 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N08 mock treatment -1.0 -0.875 -0.67 0.1833 0.234 0.22 0.161111111 0.17431267163097 0.174955893616966 -0.1597 -0.2208 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N09 mock treatment -0.5053 -0.381 -0.29 -0.2687 -0.218 -0.2 -1.100628931 -1.08742737036903 -1.09144002869301 -0.9146 -0.7971 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N10 mock treatment -0.1193 0.00533 0.0 -0.9333 -0.883 -0.82 0.027972028 0.0411735886309696 0.0413255211164395 -0.4459 -0.5446 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N11 compound treatment 0.5436 0.668 0.51 0.9558 1.01 0.93 0.687830688 0.70103224863097 0.703619090717621 1.2385 0.9722 3616692 ACon1_002441 CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H]5C(=C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C6=CC(=O)OC6)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 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N12 mock treatment 0.0481 0.173 0.13 0.2456 0.296 0.27 0.120967742 0.13416930263097 0.134664393690561 0.3121 0.9384 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N13 mock treatment -0.4246 -0.3 -0.23 -0.6599 -0.61 -0.56 0.05982906 0.0730306206309696 0.0733001070681933 -0.4157 -0.6776 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N14 mock treatment -0.8927 -0.768 -0.59 -0.2562 -0.206 -0.19 -0.601694915 -0.588493354369031 -0.590664922623942 -0.7895 -0.9248 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N15 compound treatment 0.0493 0.174 0.13 0.8092 0.86 0.8 0.551724138 0.56492569863097 0.567010301123798 0.8635 0.8756 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N16 mock treatment -0.3146 -0.19 -0.14 0.1081 0.158 0.15 0.01369863 0.0269001906309696 0.0269994536041053 0.0166 0.0798 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N17 compound treatment -0.434 -0.309 -0.24 -0.0093 0.0411 0.04 -0.180555556 -0.16735399536903 -0.167971539511166 -0.2113 -0.7232 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N18 mock treatment 0.0 0.125 0.1 -0.1088 -0.0585 -0.05 -0.045112782 -0.0319112213690304 -0.0320289752821137 0.0051 0.045 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N19 compound treatment -0.1461 -0.0215 -0.02 0.0979 0.148 0.14 0.639097744 0.65229930463097 0.654706319854033 0.4478 0.6692 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N20 mock treatment -0.8721 -0.747 -0.57 -0.0955 -0.0452 -0.04 0.308724832 0.32192639263097 0.323114316214925 -0.1669 -0.2541 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N21 compound treatment -0.9633 -0.839 -0.64 -0.3203 -0.27 -0.25 -0.778350515 -0.76514895436903 -0.767972390126208 -0.9572 -0.9289 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N22 mock treatment -0.6486 -0.524 -0.4 0.0878 0.138 0.13 0.360406091 0.37360765163097 0.374986281500025 0.0595 0.1057 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N23 mock treatment 0.4128 0.537 0.41 0.4805 0.531 0.49 0.296028881 0.30923044163097 0.310371516556477 0.6997 0.9836 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 N24 mock treatment 0.0463 0.171 0.13 -0.0725 -0.0221 -0.02 0.283185841 0.29638740163097 0.297481085132677 0.2352 0.7227 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O01 compound treatment -0.8089 -0.684 -0.52 -1.05 -1.0 -0.93 -0.657894737 -0.64469317636903 -0.647072124619792 -1.2095 -0.972 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O02 compound treatment -2.2242 -2.1 -1.6 -1.4677 -1.42 -1.31 -1.753424658 -1.74022309736903 -1.74664460273805 -2.6912 -0.9933 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O03 compound treatment -0.9015 -0.777 -0.59 -0.6269 -0.577 -0.53 -0.679104478 -0.66590291736903 -0.668360130565197 -1.0364 -0.9958 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O04 compound treatment -2.8066 -2.68 -2.05 -1.7155 -1.67 -1.54 -2.816283925 -2.80308236436903 -2.81342587060096 -3.6962 -0.9713 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O05 compound treatment -0.7462 -0.622 -0.47 -0.8187 -0.768 -0.71 -0.386861314 -0.37365975336903 -0.375038575495959 -0.9012 -0.9651 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O06 compound treatment -0.465 -0.34 -0.26 -0.0417 0.00865 0.01 -0.265734266 -0.25253270536903 -0.253464562971559 -0.2917 -0.8035 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O07 compound treatment -2.0066 -1.88 -1.44 -1.1171 -1.07 -0.99 -1.841269841 -1.82806828036903 -1.83481393860967 -2.4588 -0.9716 3559619 ACon1_002452 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O08 compound treatment -0.0055 0.119 0.09 -0.16 -0.11 -0.1 0.395061728 0.40826328863097 0.409769799436325 0.2305 0.5336 3557500 ACon1_002453 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/CC/C=C(\CO)/C[C@H]2O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O09 compound treatment 0.6681 0.793 0.6 0.8063 0.857 0.79 0.38317757 0.39637913063097 0.397841788332365 1.0369 0.9655 3553872 ACon1_002454 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=C54)c6ccoc6 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O10 compound treatment 0.6438 0.768 0.59 0.4702 0.521 0.48 0.229813665 0.24301522563097 0.243911963284033 0.7576 0.9503 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O11 mock treatment -0.6133 -0.489 -0.37 -0.8102 -0.76 -0.7 -0.388489209 -0.37528764836903 -0.376672477505347 -0.839 -0.9524 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O12 mock treatment -0.6522 -0.528 -0.4 -0.0672 -0.0168 -0.02 -0.248322148 -0.23512058736903 -0.235988193434275 -0.3777 -0.8089 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O13 compound treatment 0.0592 0.184 0.14 -0.7868 -0.736 -0.68 -0.726256983 -0.71305542236903 -0.715686630534277 -0.7259 -0.727 3554856 ACon1_002456 COc1cc(C=C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@@H]([C@H]5O)N(C)C)c34)c12 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O14 compound treatment -0.2704 -0.146 -0.11 -0.0278 0.0225 0.02 -0.065359477 -0.0521579163690304 -0.0523503815423216 -0.0824 -0.6608 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O15 compound treatment -0.1168 0.00788 0.01 0.3979 0.448 0.42 0.121212121 0.13441368163097 0.134909674460606 0.321 0.7354 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O16 compound treatment -2.7069 -2.58 -1.97 -1.6842 -1.63 -1.51 -2.389261745 -2.37606018436903 -2.38482795860102 -3.3881 -0.9838 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O17 compound treatment -0.3347 -0.21 -0.16 -0.244 -0.194 -0.18 0.125 0.13820156063097 0.138711530912906 -0.116 -0.4178 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O18 compound treatment -0.7305 -0.606 -0.46 -1.2333 -1.18 -1.1 -0.926966292 -0.91376473136903 -0.917136566358105 -1.4289 -0.9516 3616699 ACon1_002461 CC(=O)O[C@@]1(C)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]3[C@@H]1C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O19 compound treatment -2.8835 -2.76 -2.11 -1.6985 -1.65 -1.53 -1.457142857 -1.44394129636903 -1.44926950790765 -2.9334 -0.9854 3559916 ACon1_002462 CC(C)(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O20 compound treatment 0.1531 0.278 0.21 -0.2602 -0.21 -0.19 -0.053097345 -0.0398957843690304 -0.0400430016964605 -0.013 -0.0446 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O21 compound treatment -1.5 -1.38 -1.05 -0.7793 -0.729 -0.67 -0.431818182 -0.41861662136903 -0.420161336460874 -1.2382 -0.9404 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O22 compound treatment -1.8684 -1.74 -1.33 -1.8261 -1.78 -1.64 -0.213776722 -0.20057516136903 -0.201315293181767 -1.8338 -0.863 3558536 ACon1_002465 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)C(O)C(O)C1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O23 compound treatment -2.5915 -2.47 -1.88 -2.5563 -2.51 -2.32 -2.45751634 -2.44431477936903 -2.45333441627824 -3.843 -0.994 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 O24 compound treatment -0.6429 -0.518 -0.4 -0.5385 -0.488 -0.45 -0.476923077 -0.46372151636903 -0.465432670652406 -0.758 -0.9976 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P01 compound treatment -4.5349 -4.41 -3.37 -2.6169 -2.57 -2.38 -2.302013423 -2.28881186236903 -2.29725768617466 -4.6415 -0.984 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P02 mock treatment 0.0508 0.175 0.13 0.3567 0.407 0.38 -0.110294118 -0.0970925573690304 -0.0974508334885575 0.2386 0.5797 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P03 compound treatment -1.9959 -1.87 -1.43 -2.3592 -2.31 -2.14 -1.649038462 -1.63583690136903 -1.64187321674771 -3.0067 -0.9856 3616713 ACon1_002469 COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C[C@]54O[C@@H]6C([C@@]2(O)C[C@@]1(C)[C@@H]6O)[C@@]35O)c7ccoc7 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P04 mock treatment 0.0337 0.158 0.12 -0.0494 8.86E-4 0.0 -0.068493151 -0.0552915903690304 -0.0554956189472931 0.0382 0.2873 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P05 compound treatment -0.3029 -0.178 -0.14 -1.2925 -1.24 -1.15 -0.121794872 -0.10859331136903 -0.108994025813661 -0.8056 -0.6924 3616715 ACon1_002470 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3coc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P06 mock treatment -0.9232 -0.799 -0.61 -0.1895 -0.139 -0.13 -1.260162602 -1.24696104136903 -1.2515623864691 -1.1488 -0.8218 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P07 compound treatment -0.5928 -0.468 -0.36 0.013 0.0633 0.06 -0.062827225 -0.0496256643690304 -0.0498087854129175 -0.2012 -0.5505 3616718 ACon1_002471 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)[C@@H]2[C@H]1C)C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P08 mock treatment -0.1189 0.00573 0.0 0.2913 0.342 0.32 0.519230769 0.53243232963097 0.534397030058479 0.4937 0.795 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P09 compound treatment -0.0248 0.0999 0.08 -0.3108 -0.26 -0.24 -0.239263804 -0.22606224336903 -0.226896423717355 -0.2263 -0.6658 3616720 ACon1_002472 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P10 mock treatment -0.4044 -0.28 -0.21 -0.5294 -0.479 -0.44 -0.214765101 -0.20156354036903 -0.20230731934693 -0.4962 -0.9322 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P11 mock treatment -0.7007 -0.576 -0.44 -0.437 -0.387 -0.36 -0.393939394 -0.38073783336903 -0.382142773945249 -0.6811 -0.9962 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P12 mock treatment -0.1261 -0.00141 0.0 -0.1 -0.0497 -0.05 -0.024193548 -0.0109919873690304 -0.0110325483212515 -0.0336 -0.709 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P13 compound treatment -1.4583 -1.33 -1.02 -0.8023 -0.752 -0.7 -0.932885906 -0.91968434536903 -0.923078024013174 -1.5226 -0.9884 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P14 mock treatment -0.0551 0.0696 0.05 -0.0679 -0.0176 -0.02 -0.378571429 -0.36536986836903 -0.366718100429021 -0.1905 -0.5136 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P15 compound treatment -1.5516 -1.43 -1.09 -0.5643 -0.514 -0.48 -0.471204188 -0.45800262736903 -0.45969267868206 -1.1689 -0.9173 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P16 mock treatment -0.1564 -0.0317 -0.02 -0.0102 0.0401 0.04 -0.215 -0.20179843936903 -0.202543085135327 -0.1095 -0.528 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P17 compound treatment -1.0188 -0.894 -0.68 -0.8369 -0.787 -0.73 -1.325714286 -1.31251272536903 -1.31735595927714 -1.575 -0.953 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P18 mock treatment 0.0109 0.136 0.1 0.1056 0.156 0.14 -0.159340659 -0.14613909836903 -0.146678358539878 0.0584 0.2535 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P19 compound treatment 0.9431 1.07 0.81 -0.3013 -0.251 -0.23 0.984251969 0.99745352963097 1.0011341802358 0.9143 0.6971 3554138 ACon1_002476 CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)CC)C1=C 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P20 mock treatment -0.1713 -0.0467 -0.04 0.0815 0.132 0.12 -0.16 -0.14679843936903 -0.147340132539289 -0.0352 -0.1807 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P21 compound treatment -1.0524 -0.928 -0.71 -1.2569 -1.21 -1.12 -0.206349206 -0.19314764536903 -0.193860369297144 -1.1657 -0.872 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P22 mock treatment -0.0945 0.0301 0.02 -0.168 -0.118 -0.11 -0.14516129 -0.13195972936903 -0.132446666998992 -0.1261 -0.7288 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P23 mock treatment -3.5563 -3.43 -2.62 -1.8156 -1.77 -1.63 -2.560509554 -2.54730799336903 -2.55670768009925 -3.9318 -0.9809 1073.0002 ManualSNR(1073.0002) RichardSMM 1073.0002.2297 P24 mock treatment -0.3167 -0.192 -0.15 -0.1081 -0.0578 -0.05 -0.097560976 -0.0843594153690304 -0.0846707055935644 -0.1644 -0.9261