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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A01 compound treatment 0.188 0.15552 0.3149 -0.556 -0.58995 -1.4519 0.176 0.14163 0.3761 -0.4393 -0.2867 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A02 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 -0.643 -0.67737 -1.7986 -1.5623 -0.7863 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A03 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.0803 0.2613 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A04 compound treatment 0.844 0.81152 1.6433 -0.105 -0.13895 -0.342 0.167 0.13263 0.3522 0.9546 0.5566 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A05 compound treatment -0.211 -0.24348 -0.493 0.167 0.13305 0.3275 -0.167 -0.20137 -0.5347 -0.4043 -0.5069 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A06 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.5095 0.6245 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A07 compound treatment 0.867 0.83452 1.6898 0.4 0.36605 0.9009 0.308 0.27363 0.7265 1.9152 0.9351 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A08 compound treatment 0.143 0.11052 0.2238 -0.222 -0.25595 -0.6299 -0.25 -0.28437 -0.7551 -0.6704 -0.6648 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A09 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.2504 0.4032 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A10 compound treatment -0.5 -0.53248 -1.0782 -0.316 -0.34995 -0.8612 -1.167 -1.2014 -3.1899 -2.9615 -0.8521 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A11 compound treatment 0.167 0.13452 0.2724 0.364 0.33005 0.8123 0.316 0.28163 0.7478 1.058 0.9303 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A12 compound treatment 0.091 0.058522 0.1185 1.182 1.1481 2.5991 0.444 0.40963 1.0877 2.197 0.7791 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A13 compound treatment 0.706 0.67352 1.3638 0.85 0.81605 2.0083 0.842 0.80763 2.1444 3.185 0.9833 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A14 compound treatment 0.0 -0.032478 -0.0658 -0.455 -0.48895 -1.2033 -0.286 -0.32037 -0.8507 -1.2238 -0.8297 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A15 compound treatment 0.125 0.092522 0.1874 0.273 0.23905 0.5883 -0.071 -0.10537 -0.2798 0.2863 0.4223 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A16 compound treatment 0.446 0.41352 0.8374 -0.294 -0.32795 -0.8071 -0.448 -0.48237 -1.2808 -0.722 -0.4173 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A17 compound treatment -0.333 -0.36548 -0.7401 -0.385 -0.41895 -1.031 -0.533 -0.56737 -1.5065 -1.8923 -0.9606 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A18 compound treatment -0.2 -0.23248 -0.4708 0.2 0.16605 0.4087 0.167 0.13263 0.3522 0.1675 0.2339 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A19 compound treatment -0.733 -0.76548 -1.55 -0.778 -0.81195 -1.9982 -1.154 -1.1884 -3.1554 -3.8704 -0.9571 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A20 compound treatment -0.286 -0.31848 -0.6449 0.111 0.077054 0.1896 0.75 0.71563 1.9002 0.8342 0.4139 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A21 compound treatment -0.714 -0.74648 -1.5116 -0.167 -0.20095 -0.4945 -0.75 -0.78437 -2.0827 -2.3607 -0.9008 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A22 compound treatment -0.357 -0.38948 -0.7887 -0.455 -0.48895 -1.2033 -0.875 -0.90937 -2.4146 -2.5441 -0.9051 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A23 mock treatment 0.167 0.13452 0.2724 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.1856 0.5806 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 A24 mock treatment 0.182 0.14952 0.3028 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.2032 0.5872 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B01 compound treatment -0.467 -0.49948 -1.0114 -1.182 -1.2159 -2.9925 -1.143 -1.1774 -3.1262 -4.1166 -0.9263 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B02 compound treatment 0.708 0.67552 1.3679 0.067 0.033054 0.0813 0.235 0.20063 0.5327 1.1443 0.7783 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B03 compound treatment 0.726 0.69352 1.4043 0.412 0.37805 0.9304 3.846 3.8116 4.3584 3.8643 0.827 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B04 compound treatment -0.784 -0.81648 -1.6533 -0.909 -0.94295 -2.3206 -1.083 -1.1174 -2.9669 -4.0073 -0.9742 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B05 compound treatment -0.281 -0.31348 -0.6348 -0.909 -0.94295 -2.3206 -0.824 -0.85837 -2.2792 -3.0222 -0.9119 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B06 compound treatment -0.316 -0.34848 -0.7056 0.0 -0.033946 -0.0835 -0.312 -0.34637 -0.9197 -0.9866 -0.8489 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B07 compound treatment 1.333 1.3005 2.2724 1.2 1.1661 2.6192 1.0 0.96563 2.564 4.3045 0.9981 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B08 compound treatment 0.357 0.32452 0.6571 -0.091 -0.12495 -0.3075 -0.308 -0.34237 -0.9091 -0.323 -0.2777 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B09 compound treatment -0.167 -0.19948 -0.4039 -0.083 -0.11695 -0.2878 -0.312 -0.34637 -0.9197 -0.9304 -0.8904 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B10 compound treatment -0.187 -0.21948 -0.4444 -0.5 -0.53395 -1.3141 -0.357 -0.39137 -1.0392 -1.6152 -0.9319 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B11 compound treatment -0.412 -0.44448 -0.9 -0.923 -0.95695 -2.3551 -0.692 -0.72637 -1.9287 -2.9929 -0.9428 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B12 compound treatment 0.333 0.30052 0.6085 -0.083 -0.11695 -0.2878 -0.077 -0.11137 -0.2957 0.0144 0.0196 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B13 compound treatment -0.937 -0.96948 -1.9631 -0.75 -0.78395 -1.9293 -0.538 -0.57237 -1.5198 -3.1248 -0.9938 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B14 compound treatment 2.067 2.0345 2.7394 1.273 1.2391 2.6976 0.917 0.88263 2.3436 4.4921 0.9977 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B15 compound treatment 0.455 0.42252 0.8556 0.069 0.035054 0.0863 1.143 1.1086 2.7551 2.1344 0.7395 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B16 compound treatment -0.372 -0.40448 -0.819 0.273 0.23905 0.5883 0.417 0.38263 1.016 0.4534 0.3167 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B17 compound treatment -0.059 -0.091478 -0.1852 -0.364 -0.39795 -0.9794 -0.5 -0.53437 -1.4189 -1.4916 -0.8602 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B18 compound treatment 1.313 1.2805 2.256 1.533 1.4991 2.9431 1.857 1.8226 3.4425 4.9892 0.986 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B19 compound treatment 0.389 0.35652 0.7219 0.3 0.26605 0.6548 0.214 0.17963 0.477 1.0702 0.9863 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B20 compound treatment 0.143 0.11052 0.2238 -0.182 -0.21595 -0.5315 -0.231 -0.26537 -0.7046 -0.5844 -0.6419 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B21 compound treatment 0.353 0.32052 0.649 -0.125 -0.15895 -0.3912 0.563 0.52863 1.4036 0.9593 0.6014 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B22 compound treatment 0.4 0.36752 0.7442 0.615 0.58105 1.43 0.5 0.46563 1.2364 1.9691 0.9692 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B23 mock treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.3131 -0.5316 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 B24 mock treatment -0.562 -0.59448 -1.2038 -0.083 -0.11695 -0.2878 -0.154 -0.18837 -0.5002 -1.1499 -0.8614 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C01 compound treatment 2.944 2.9115 3.0871 0.455 0.42105 1.0362 0.25 0.21563 0.5725 2.7111 0.82 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C02 compound treatment 0.467 0.43452 0.8799 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.5604 0.622 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C03 compound treatment 1.059 1.0265 2.0215 -0.182 -0.21595 -0.5315 -0.154 -0.18837 -0.5002 0.5715 0.2659 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C04 compound treatment 2.0 1.9675 2.7054 1.5 1.4661 2.9146 1.75 1.7156 3.3604 5.1848 0.9959 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C05 compound treatment 0.071 0.038522 0.078 -0.091 -0.12495 -0.3075 0.154 0.11963 0.3176 0.0509 0.1134 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C06 compound treatment 0.375 0.34252 0.6936 1.615 1.5811 3.0113 1.462 1.4276 3.1072 3.9329 0.8975 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C07 compound treatment 6.857 6.8245 3.761 3.55 3.5161 3.9561 8.846 8.8116 5.1381 7.4219 0.9901 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C08 compound treatment 1.063 1.0305 2.0256 1.308 1.2741 2.7336 1.529 1.4946 3.1708 4.5783 0.9844 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C09 compound treatment 0.286 0.25352 0.5134 0.615 0.58105 1.43 0.8 0.76563 2.0329 2.2957 0.9046 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C10 compound treatment 0.214 0.18152 0.3676 0.286 0.25205 0.6203 -0.083 -0.11737 -0.3117 0.3904 0.497 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C11 compound treatment 0.533 0.50052 1.0135 0.571 0.53705 1.3217 0.267 0.23263 0.6177 1.7049 0.9597 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C12 compound treatment -1.45 -1.4825 -3.0019 -1.615 -1.6489 -4.0581 -0.923 -0.95737 -2.5421 -5.5438 -0.9809 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C13 compound treatment -0.588 -0.62048 -1.2564 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 -0.976 -0.7029 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C14 compound treatment 0.0 -0.032478 -0.0658 -0.455 -0.48895 -1.2033 0.0 -0.034374 -0.0913 -0.7854 -0.6499 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C15 compound treatment -0.467 -0.49948 -1.0114 0.083 0.049054 0.1207 -0.333 -0.36737 -0.9755 -1.0774 -0.7639 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C16 compound treatment -0.143 -0.17548 -0.3553 0.25 0.21605 0.5317 0.083 0.048626 0.1291 0.1764 0.2703 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C17 compound treatment 0.607 0.57452 1.1634 0.077 0.043054 0.106 0.938 0.90363 2.3993 2.1181 0.7937 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C18 compound treatment -0.029 -0.061478 -0.1245 0.231 0.19705 0.485 0.857 0.82263 2.1843 1.4692 0.6556 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C19 compound treatment 1.308 1.2755 2.2518 1.25 1.2161 2.6734 1.462 1.4276 3.1072 4.6375 0.9916 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C20 compound treatment 2.357 2.3245 2.8723 1.417 1.3831 2.8396 2.214 2.1796 3.6807 5.4228 0.9924 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C21 compound treatment -0.857 -0.88948 -1.8011 -0.571 -0.60495 -1.4888 -0.857 -0.89137 -2.3668 -3.2659 -0.9819 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C22 compound treatment -0.077 -0.10948 -0.2217 -0.385 -0.41895 -1.031 0.0 -0.034374 -0.0913 -0.776 -0.733 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C23 mock treatment -0.214 -0.24648 -0.4991 0.286 0.25205 0.6203 0.071 0.036626 0.0973 0.1261 0.1573 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 C24 mock treatment 0.333 0.30052 0.6085 0.077 0.043054 0.106 0.846 0.81163 2.1551 1.6567 0.739 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D01 compound treatment 0.0 -0.032478 -0.0658 -1.25 -1.2839 -3.1598 -0.615 -0.64937 -1.7242 -2.8578 -0.7938 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D02 compound treatment 0.5 0.46752 0.9467 0.692 0.65805 1.6195 0.583 0.54863 1.4567 2.3226 0.9779 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D03 compound treatment 1.063 1.0305 2.0256 1.25 1.2161 2.6734 1.25 1.2156 2.8834 4.3777 0.9897 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D04 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.083 0.048626 0.1291 -0.3669 -0.5141 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D05 compound treatment 0.158 0.12552 0.2542 0.636 0.60205 1.4817 0.417 0.38263 1.016 1.5888 0.8756 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D06 compound treatment 0.8 0.76752 1.5542 1.269 1.2351 2.6935 -0.174 -0.20837 -0.5533 2.1329 0.6753 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D07 compound treatment 0.667 0.63452 1.2849 0.5 0.46605 1.147 0.167 0.13263 0.3522 1.6073 0.9143 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D08 compound treatment 1.474 1.4415 2.3816 1.667 1.6331 3.0525 2.067 2.0326 3.5887 5.2093 0.9868 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D09 compound treatment 0.111 0.078522 0.159 0.143 0.10905 0.2684 0.077 0.042626 0.1132 0.3121 0.9405 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D10 compound treatment 0.684 0.65152 1.3193 0.059 0.025054 0.0617 0.067 0.032626 0.0866 0.8473 0.6402 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D11 compound treatment 0.222 0.18952 0.3838 0.0 -0.033946 -0.0835 0.125 0.090626 0.2406 0.3123 0.6779 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D12 compound treatment -1.368 -1.4005 -2.8359 -0.263 -0.29695 -0.7308 -1.0 -1.0344 -2.7465 -3.6449 -0.9078 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D13 compound treatment 0.083 0.050522 0.1023 0.75 0.71605 1.7622 0.188 0.15363 0.4079 1.312 0.7242 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D14 compound treatment -1.143 -1.1755 -2.3803 -2.154 -2.1879 -5.3846 -1.417 -1.4514 -3.8538 -6.708 -0.9533 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D15 compound treatment 0.4 0.36752 0.7442 0.182 0.14805 0.3644 0.545 0.51063 1.3558 1.4228 0.8954 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D16 compound treatment 6.875 6.8425 3.7627 7.083 7.0491 4.5958 6.833 6.7986 4.9272 7.6705 0.9939 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D17 compound treatment 0.655 0.62252 1.2606 1.182 1.1481 2.5991 1.417 1.3826 3.0627 3.9966 0.9493 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D18 compound treatment 1.533 1.5005 2.4239 1.375 1.3411 2.7998 1.8 1.7656 3.3995 4.9786 0.9904 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D19 compound treatment -0.733 -0.76548 -1.55 -0.636 -0.66995 -1.6488 -0.833 -0.86737 -2.3031 -3.1765 -0.9838 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D20 compound treatment 0.556 0.52352 1.0601 0.583 0.54905 1.3512 0.867 0.83263 2.2108 2.6686 0.9532 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D21 compound treatment -0.118 -0.15048 -0.3047 -0.077 -0.11095 -0.273 0.077 0.042626 0.1132 -0.2682 -0.6318 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D22 compound treatment -0.167 -0.19948 -0.4039 0.125 0.091054 0.2241 0.143 0.10863 0.2884 0.0627 0.1151 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D23 mock treatment -0.333 -0.36548 -0.7401 0.286 0.25205 0.6203 0.071 0.036626 0.0973 -0.013 -0.0134 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 D24 mock treatment -0.105 -0.13748 -0.2784 0.071 0.037054 0.0912 -0.312 -0.34637 -0.9197 -0.6391 -0.6621 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E01 compound treatment 1.176 1.1435 2.1357 -0.062 -0.095946 -0.2361 -0.118 -0.15237 -0.4046 0.8631 0.3948 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E02 compound treatment -0.067 -0.099478 -0.2014 -0.455 -0.48895 -1.2033 0.0 -0.034374 -0.0913 -0.8637 -0.706 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E03 compound treatment 0.111 0.078522 0.159 0.273 0.23905 0.5883 0.071 0.036626 0.0973 0.4876 0.7901 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E04 compound treatment 0.441 0.40852 0.8272 -0.3 -0.33395 -0.8219 -0.333 -0.36737 -0.9755 -0.5601 -0.3684 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E05 compound treatment 2.87 2.8375 3.0632 5.538 5.5041 4.3897 7.267 7.2326 4.9799 7.1781 0.9818 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E06 compound treatment 0.857 0.82452 1.6696 0.727 0.69305 1.7056 1.231 1.1966 2.8614 3.6007 0.9663 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E07 compound treatment 0.714 0.68152 1.38 0.273 0.23905 0.5883 0.615 0.58063 1.5417 2.0265 0.9421 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E08 compound treatment 0.067 0.034522 0.0699 0.1 0.066054 0.1626 -0.167 -0.20137 -0.5347 -0.1745 -0.3098 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E09 compound treatment -1.312 -1.3445 -2.7225 -0.273 -0.30695 -0.7554 -1.071 -1.1054 -2.935 -3.7025 -0.9088 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E10 compound treatment -0.154 -0.18648 -0.3776 -0.364 -0.39795 -0.9794 -0.133 -0.16737 -0.4444 -1.04 -0.9124 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E11 compound treatment -0.083 -0.11548 -0.2338 -0.25 -0.28395 -0.6988 0.091 0.056626 0.1504 -0.4517 -0.6005 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E12 compound treatment -0.455 -0.48748 -0.9871 -0.455 -0.48895 -1.2033 -0.222 -0.25637 -0.6807 -1.6577 -0.9758 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E13 compound treatment 1.118 1.0855 2.0805 0.273 0.23905 0.5883 1.067 1.0326 2.6566 3.0746 0.8976 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E14 compound treatment -0.533 -0.56548 -1.1451 -0.545 -0.57895 -1.4248 -0.25 -0.28437 -0.7551 -1.9197 -0.9706 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E15 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0809 0.2391 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E16 compound treatment 0.655 0.62252 1.2606 0.2 0.16605 0.4087 0.538 0.50363 1.3372 1.7358 0.922 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E17 compound treatment 1.217 1.1845 2.1731 1.231 1.1971 2.6531 2.857 2.8226 4.0084 5.1007 0.9669 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E18 compound treatment 0.147 0.11452 0.2319 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.1404 0.9071 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E19 compound treatment 1.357 1.3245 2.2918 1.091 1.0571 2.4928 1.231 1.1966 2.8614 4.4144 0.9957 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E20 compound treatment 0.143 0.11052 0.2238 0.1 0.066054 0.1626 -0.077 -0.11137 -0.2957 0.0523 0.1292 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E21 compound treatment 0.471 0.43852 0.888 0.455 0.42105 1.0362 -0.286 -0.32037 -0.8507 0.6198 0.3854 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E22 compound treatment 0.583 0.55052 1.1148 0.417 0.38305 0.9427 0.667 0.63263 1.6798 2.1577 0.9695 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E23 mock treatment 0.077 0.044522 0.0902 0.182 0.14805 0.3644 0.25 0.21563 0.5725 0.593 0.8661 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 E24 mock treatment 0.167 0.13452 0.2724 -0.091 -0.12495 -0.3075 0.2 0.16563 0.4398 0.2336 0.3882 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F01 compound treatment -0.65 -0.68248 -1.382 -1.167 -1.2009 -2.9556 -0.929 -0.96337 -2.558 -3.9811 -0.9603 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F02 compound treatment 0.667 0.63452 1.2849 0.308 0.27405 0.6745 0.583 0.54863 1.4567 1.9723 0.9592 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F03 compound treatment 7.667 7.6345 3.8327 8.231 8.1971 4.7104 7.333 7.2986 4.9875 7.8119 0.9941 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F04 compound treatment 0.147 0.11452 0.2319 0.545 0.51105 1.2577 0.5 0.46563 1.2364 1.5738 0.8848 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F05 compound treatment 0.969 0.93652 1.8964 -0.167 -0.20095 -0.4945 -0.562 -0.59637 -1.5835 -0.1049 -0.0416 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F06 compound treatment 0.267 0.23452 0.4749 0.2 0.16605 0.4087 0.167 0.13263 0.3522 0.7134 0.9927 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F07 compound treatment -0.882 -0.91448 -1.8518 -0.9 -0.93395 -2.2985 -1.357 -1.3914 -3.6944 -4.5291 -0.9578 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F08 compound treatment -0.5 -0.53248 -1.0782 -0.818 -0.85195 -2.0967 -0.615 -0.64937 -1.7242 -2.8285 -0.9684 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F09 compound treatment -0.857 -0.88948 -1.8011 -0.786 -0.81995 -2.0179 -1.0 -1.0344 -2.7465 -3.7906 -0.9834 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F10 compound treatment 0.4 0.36752 0.7442 0.462 0.42805 1.0535 0.733 0.69863 1.855 2.1089 0.9334 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F11 compound treatment -0.133 -0.16548 -0.3351 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.5317 -0.8798 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F12 compound treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3891 -0.7567 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F13 compound treatment 0.3 0.26752 0.5417 0.083 0.049054 0.1207 0.417 0.38263 1.016 0.969 0.837 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F14 compound treatment -2.176 -2.2085 -4.472 -2.083 -2.1169 -5.2099 -1.538 -1.5724 -4.175 -8.0003 -0.9956 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F15 compound treatment 0.611 0.57852 1.1715 1.067 1.0331 2.4633 0.583 0.54863 1.4567 2.9396 0.9506 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F16 compound treatment -0.118 -0.15048 -0.3047 0.75 0.71605 1.7622 0.5 0.46563 1.2364 1.5553 0.7154 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F17 compound treatment -0.382 -0.41448 -0.8393 -0.667 -0.70095 -1.7251 -1.062 -1.0964 -2.9111 -3.1613 -0.9067 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F18 compound treatment -0.133 -0.16548 -0.3351 0.2 0.16605 0.4087 -0.143 -0.17737 -0.471 -0.2294 -0.3241 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F19 compound treatment 1.05 1.0175 2.0122 1.091 1.0571 2.4928 0.2 0.16563 0.4398 2.8548 0.8829 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F20 compound treatment 0.538 0.50552 1.0236 0.364 0.33005 0.8123 0.538 0.50363 1.3372 1.832 0.9798 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F21 compound treatment -0.857 -0.88948 -1.8011 -0.667 -0.70095 -1.7251 -0.714 -0.74837 -1.9871 -3.1831 -0.9982 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F22 compound treatment 0.533 0.50052 1.0135 0.583 0.54905 1.3512 0.5 0.46563 1.2364 2.0791 0.9932 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F23 mock treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.235 0.6218 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 F24 mock treatment -0.077 -0.10948 -0.2217 0.286 0.25205 0.6203 0.0 -0.034374 -0.0913 0.1775 0.2668 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G01 compound treatment 1.25 1.2175 2.2023 0.818 0.78405 1.9296 0.727 0.69263 1.8391 3.4474 0.997 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G02 compound treatment 0.375 0.34252 0.6936 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 0.2893 0.3699 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G03 compound treatment -0.846 -0.87848 -1.7789 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -1.2459 -0.6905 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G04 compound treatment 1.4 1.3675 2.3257 1.545 1.5111 2.9533 2.917 2.8826 4.0341 5.3769 0.9751 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G05 compound treatment 0.0 -0.032478 -0.0658 -0.417 -0.45095 -1.1098 0.2 0.16563 0.4398 -0.4248 -0.3553 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G06 compound treatment 0.571 0.53852 1.0905 1.083 1.0491 2.483 1.038 1.0036 2.6172 3.5742 0.9484 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G07 compound treatment 3.286 3.2535 3.1878 1.333 1.2991 2.7587 3.583 3.5486 4.2784 5.9034 0.9828 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G08 compound treatment 2.286 2.2535 2.8417 5.1 5.0661 4.3154 6.0 5.9656 4.811 6.9098 0.9787 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G09 compound treatment 0.167 0.13452 0.2724 1.571 1.5371 2.9752 0.857 0.82263 2.1843 3.1361 0.8474 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G10 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G11 compound treatment 0.357 0.32452 0.6571 0.867 0.83305 2.0502 0.133 0.098626 0.2619 1.7143 0.7904 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G12 compound treatment 3.875 3.8425 3.3318 1.923 1.8891 3.236 2.286 2.2516 3.7231 5.9414 0.9981 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G13 compound treatment 0.5 0.46752 0.9467 0.1 0.066054 0.1626 0.455 0.42063 1.1169 1.2853 0.8725 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G14 compound treatment 0.563 0.53052 1.0743 0.273 0.23905 0.5883 0.667 0.63263 1.6798 1.9297 0.9282 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G15 compound treatment 0.786 0.75352 1.5258 0.583 0.54905 1.3512 0.5 0.46563 1.2364 2.3749 0.9963 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G16 compound treatment 0.619 0.58652 1.1877 0.455 0.42105 1.0362 0.5 0.46563 1.2364 1.9978 0.9973 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G17 compound treatment -0.238 -0.27048 -0.5477 -0.417 -0.45095 -1.1098 0.154 0.11963 0.3176 -0.7736 -0.6054 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G18 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.667 0.63263 1.6798 0.5284 0.2902 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G19 compound treatment 0.538 0.50552 1.0236 0.357 0.32305 0.795 0.5 0.46563 1.2364 1.7638 0.9847 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G20 compound treatment 0.533 0.50052 1.0135 0.545 0.51105 1.2577 0.077 0.042626 0.1132 1.3767 0.8502 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G21 compound treatment 0.55 0.51752 1.0479 1.083 1.0491 2.483 1.615 1.5806 3.248 3.9138 0.9273 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G22 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.3841 -0.8947 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G23 mock treatment 0.133 0.10052 0.2036 0.231 0.19705 0.485 0.067 0.032626 0.0866 0.4475 0.8396 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 G24 mock treatment 0.067 0.034522 0.0699 0.077 0.043054 0.106 0.923 0.88863 2.3595 1.4638 0.6195 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H01 compound treatment 0.238 0.20552 0.4162 -0.818 -0.85195 -2.0967 -0.636 -0.67037 -1.78 -1.9979 -0.7182 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H02 compound treatment 0.526 0.49352 0.9993 0.846 0.81205 1.9985 0.455 0.42063 1.1169 2.3756 0.951 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H03 compound treatment 5.857 5.8245 3.6531 4.818 4.7841 4.2625 5.636 5.6016 4.7525 7.3139 0.9944 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H04 compound treatment 0.85 0.81752 1.6554 0.636 0.60205 1.4817 0.818 0.78363 2.0807 3.0125 0.9897 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H05 compound treatment 0.361 0.32852 0.6652 -0.364 -0.39795 -0.9794 -0.167 -0.20137 -0.5347 -0.4901 -0.3772 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H06 compound treatment 0.214 0.18152 0.3676 0.261 0.22705 0.5588 0.231 0.19663 0.5221 0.8363 0.9856 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H07 compound treatment 0.563 0.53052 1.0743 0.071 0.037054 0.0912 0.25 0.21563 0.5725 1.0034 0.822 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H08 compound treatment 0.235 0.20252 0.4101 0.385 0.35105 0.864 0.154 0.11963 0.3176 0.919 0.9119 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H09 compound treatment 0.211 0.17852 0.3615 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.2258 0.5822 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H10 compound treatment -0.211 -0.24348 -0.493 0.133 0.099054 0.2438 0.143 0.10863 0.2884 0.0226 0.0364 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H11 compound treatment 0.174 0.14152 0.2866 3.571 3.5371 3.9624 3.0 2.9656 4.0684 4.802 0.8445 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H12 compound treatment -0.455 -0.48748 -0.9871 -0.412 -0.44595 -1.0975 -0.2 -0.23437 -0.6223 -1.5628 -0.9756 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H13 compound treatment 0.026 -0.0064775 -0.0131 0.091 0.057054 0.1404 0.455 0.42063 1.1169 0.7183 0.6381 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H14 compound treatment 1.5 1.4675 2.4005 1.143 1.1091 2.5546 0.636 0.60163 1.5975 3.7831 0.982 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H15 compound treatment 1.0 0.96752 1.9592 0.455 0.42105 1.0362 0.909 0.87463 2.3223 3.0702 0.9564 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H16 compound treatment 0.81 0.77752 1.5744 1.091 1.0571 2.4928 1.0 0.96563 2.564 3.8285 0.9798 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H17 compound treatment 0.241 0.20852 0.4222 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.5282 0.9307 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H18 compound treatment 0.615 0.58252 1.1796 0.333 0.29905 0.736 0.923 0.88863 2.3595 2.4682 0.9012 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H19 compound treatment -0.067 -0.099478 -0.2014 -0.308 -0.34195 -0.8415 -0.25 -0.28437 -0.7551 -1.0381 -0.9039 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H20 compound treatment -1.056 -1.0885 -2.2041 -1.294 -1.3279 -3.2681 -0.875 -0.90937 -2.4146 -4.5535 -0.985 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H21 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.154 0.11963 0.3176 0.1981 0.5878 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H22 compound treatment 0.5 0.46752 0.9467 -0.062 -0.095946 -0.2361 0.286 0.25163 0.6681 0.796 0.6731 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H23 mock treatment 0.316 0.28352 0.5741 0.286 0.25205 0.6203 0.143 0.10863 0.2884 0.8561 0.9586 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 H24 mock treatment -0.05 -0.082478 -0.167 0.235 0.20105 0.4948 -0.294 -0.32837 -0.8719 -0.3141 -0.3091 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I01 compound treatment 0.35 0.31752 0.643 0.545 0.51105 1.2577 0.071 0.036626 0.0973 1.1535 0.8147 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I02 compound treatment -1.333 -1.3655 -2.765 -0.818 -0.85195 -2.0967 -1.312 -1.3464 -3.575 -4.8709 -0.9777 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I03 compound treatment -0.118 -0.15048 -0.3047 -0.167 -0.20095 -0.4945 0.077 0.042626 0.1132 -0.3961 -0.6693 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I04 compound treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.4176 0.59 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I05 compound treatment 1.762 1.7295 2.5727 1.667 1.6331 3.0525 1.714 1.6796 3.3314 5.1711 0.9945 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I06 compound treatment -0.941 -0.97348 -1.9712 -2.0 -2.0339 -5.0056 -2.187 -2.2214 -5.8983 -7.4335 -0.9311 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I07 compound treatment -1.529 -1.5615 -3.1619 -1.222 -1.2559 -3.0909 -2.071 -2.1054 -5.5903 -6.8376 -0.9593 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I08 compound treatment 0.435 0.40252 0.8151 0.417 0.38305 0.9427 0.353 0.31863 0.846 1.5033 0.998 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I09 compound treatment 2.667 2.6345 2.9934 0.818 0.78405 1.9296 2.353 2.3186 3.7611 5.0137 0.968 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I10 compound treatment -1.154 -1.1865 -2.4025 -0.75 -0.78395 -1.9293 -1.4 -1.4344 -3.8086 -4.6999 -0.9594 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I11 compound treatment -0.357 -0.38948 -0.7887 -0.083 -0.11695 -0.2878 -0.167 -0.20137 -0.5347 -0.9302 -0.9346 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.0144 0.0706 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I13 compound treatment -0.381 -0.41348 -0.8373 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 -0.3257 -0.3549 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I14 compound treatment 0.333 0.30052 0.6085 0.583 0.54905 1.3512 0.438 0.40363 1.0717 1.7502 0.957 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I15 compound treatment 1.0 0.96752 1.9592 0.583 0.54905 1.3512 0.267 0.23263 0.6177 2.2679 0.9224 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I16 compound treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.2011 0.5922 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I17 compound treatment 0.079 0.046522 0.0942 0.059 0.025054 0.0617 0.0 -0.034374 -0.0913 0.0373 0.2573 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I18 compound treatment 0.786 0.75352 1.5258 0.818 0.78405 1.9296 0.929 0.89463 2.3754 3.3665 0.9844 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I19 compound treatment -0.176 -0.20848 -0.4222 0.556 0.52205 1.2848 0.538 0.50363 1.3372 1.2701 0.6678 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I20 compound treatment -1.333 -1.3655 -2.765 -1.154 -1.1879 -2.9236 -1.353 -1.3874 -3.6838 -5.4112 -0.9919 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I21 compound treatment 0.294 0.26152 0.5296 0.818 0.78405 1.9296 0.929 0.89463 2.3754 2.7913 0.8987 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I22 compound treatment 0.154 0.12152 0.2461 0.182 0.14805 0.3644 0.533 0.49863 1.324 1.1168 0.8006 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I23 mock treatment 0.429 0.39652 0.8029 0.077 0.043054 0.106 0.25 0.21563 0.5725 0.8553 0.8623 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 I24 mock treatment 0.308 0.27552 0.5579 0.3 0.26605 0.6548 0.3 0.26563 0.7053 1.1073 0.9955 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J01 compound treatment 0.708 0.67552 1.3679 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.8161 0.5928 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J02 compound treatment -0.722 -0.75448 -1.5278 -0.5 -0.53395 -1.3141 -0.25 -0.28437 -0.7551 -2.0767 -0.965 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J03 compound treatment 5.056 5.0235 3.5452 3.846 3.8121 4.0401 5.923 5.8886 4.799 7.1501 0.9923 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J04 compound treatment 1.31 1.2775 2.2535 1.333 1.2991 2.7587 1.667 1.6326 3.2925 4.7947 0.9885 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J05 compound treatment -0.486 -0.51848 -1.0499 -0.364 -0.39795 -0.9794 -0.357 -0.39137 -1.0392 -1.7716 -0.9995 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J06 compound treatment 3.813 3.7805 3.3181 1.353 1.3191 2.7784 0.81 0.77563 2.0595 4.7089 0.9825 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J07 compound treatment 3.563 3.5305 3.2596 4.0 3.9661 4.0803 4.429 4.3946 4.5114 6.8424 0.9915 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J08 compound treatment -0.308 -0.34048 -0.6894 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.6262 -0.8227 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J09 compound treatment 1.0 0.96752 1.9592 1.25 1.2161 2.6734 1.0 0.96563 2.564 4.1549 0.9915 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J10 compound treatment 0.611 0.57852 1.1715 0.2 0.16605 0.4087 0.632 0.59763 1.5868 1.8285 0.9077 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J11 compound treatment -0.467 -0.49948 -1.0114 -0.333 -0.36695 -0.9031 -0.167 -0.20137 -0.5347 -1.414 -0.9702 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J12 compound treatment -0.176 -0.20848 -0.4222 -0.6 -0.63395 -1.5602 0.385 0.35063 0.931 -0.607 -0.3254 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J13 compound treatment 0.2 0.16752 0.3392 -0.25 -0.28395 -0.6988 -0.083 -0.11737 -0.3117 -0.3875 -0.463 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J14 compound treatment -1.0 -1.0325 -2.0907 -1.083 -1.1169 -2.7489 -0.727 -0.76137 -2.0216 -3.9613 -0.9899 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J15 compound treatment 0.158 0.12552 0.2542 0.636 0.60205 1.4817 0.538 0.50363 1.3372 1.7743 0.8818 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J16 compound treatment -0.862 -0.89448 -1.8113 -1.231 -1.2649 -3.1131 -1.5 -1.5344 -4.0741 -5.1953 -0.9554 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J17 compound treatment 1.513 1.4805 2.4098 -0.545 -0.57895 -1.4248 -0.571 -0.60537 -1.6074 -0.3594 -0.1113 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J18 compound treatment 0.313 0.28052 0.568 0.294 0.26005 0.64 -0.263 -0.29737 -0.7896 0.2416 0.2075 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J19 compound treatment 4.563 4.5305 3.4657 3.818 3.7841 4.0325 5.429 5.3946 4.7167 7.0523 0.9922 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J20 compound treatment -0.077 -0.10948 -0.2217 -0.091 -0.12495 -0.3075 0.167 0.13263 0.3522 -0.1022 -0.1975 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J21 compound treatment 1.353 1.3205 2.2886 1.071 1.0371 2.4682 1.389 1.3546 3.0342 4.4982 0.9926 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J22 compound treatment -0.222 -0.25448 -0.5153 -0.187 -0.22095 -0.5438 -0.263 -0.29737 -0.7896 -1.0673 -0.9806 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J23 mock treatment 0.133 0.10052 0.2036 0.083 0.049054 0.1207 0.154 0.11963 0.3176 0.3706 0.9356 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 J24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.2152 0.4039 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K01 compound treatment 1.25 1.2175 2.2023 0.7 0.66605 1.6392 0.545 0.51063 1.3558 3.0007 0.98 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K02 compound treatment 0.188 0.15552 0.3149 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.0484 -0.1077 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K03 compound treatment 3.0 2.9675 3.1046 1.273 1.2391 2.6976 2.545 2.5106 3.8627 5.5801 0.989 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K04 compound treatment 0.552 0.51952 1.052 0.727 0.69305 1.7056 0.083 0.048626 0.1291 1.6667 0.83 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K05 compound treatment 0.261 0.22852 0.4627 -0.083 -0.11695 -0.2878 0.143 0.10863 0.2884 0.2675 0.4339 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K06 compound treatment 1.357 1.3245 2.2918 1.667 1.6331 3.0525 1.652 1.6176 3.2798 4.9792 0.9894 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K07 compound treatment -0.692 -0.72448 -1.467 -0.4 -0.43395 -1.068 -0.75 -0.78437 -2.0827 -2.666 -0.9651 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K08 compound treatment 0.929 0.89652 1.8154 1.182 1.1481 2.5991 0.308 0.27363 0.7265 2.9682 0.9126 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K09 compound treatment 1.368 1.3355 2.3006 1.182 1.1481 2.5991 1.077 1.0426 2.6699 4.3703 0.998 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K10 compound treatment 0.118 0.085522 0.1732 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.3636 0.9268 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K11 compound treatment 1.0 0.96752 1.9592 1.154 1.1201 2.5673 0.75 0.71563 1.9002 3.7104 0.9902 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K12 compound treatment -0.125 -0.15748 -0.3189 -0.308 -0.34195 -0.8415 0.286 0.25163 0.6681 -0.2842 -0.2536 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K13 compound treatment 0.313 0.28052 0.568 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.4856 0.7131 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K14 compound treatment 0.455 0.42252 0.8556 0.333 0.29905 0.736 0.667 0.63263 1.6798 1.8887 0.9333 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K15 compound treatment 0.6 0.56752 1.1492 0.5 0.46605 1.147 0.333 0.29863 0.7929 1.7835 0.987 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K16 compound treatment 0.229 0.19652 0.3979 0.9 0.86605 2.1314 0.692 0.65763 1.7462 2.4685 0.8867 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K17 compound treatment 0.081 0.048522 0.0983 0.167 0.13305 0.3275 0.059 0.024626 0.0654 0.2835 0.8146 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K18 compound treatment 1.769 1.7365 2.5769 2.583 2.5491 3.5983 1.636 1.6016 3.2662 5.451 0.991 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K19 compound treatment -0.308 -0.34048 -0.6894 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.8822 -0.86 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K20 compound treatment -0.133 -0.16548 -0.3351 -0.727 -0.76095 -1.8727 -0.923 -0.95737 -2.5421 -2.7423 -0.8637 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K21 compound treatment 0.684 0.65152 1.3193 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 1.1329 0.7511 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K22 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.1296 -0.4022 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K23 mock treatment 0.1 0.067522 0.1367 0.132 0.098054 0.2413 0.25 0.21563 0.5725 0.5488 0.8627 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 K24 mock treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.5 0.46563 1.2364 0.9568 0.7474 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L01 compound treatment 6.429 6.3965 3.7178 3.769 3.7351 4.0191 4.8 4.7656 4.5947 7.1196 0.9961 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L02 compound treatment 0.267 0.23452 0.4749 0.308 0.27405 0.6745 0.25 0.21563 0.5725 0.9941 0.9901 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L03 compound treatment -0.923 -0.95548 -1.9348 -0.5 -0.53395 -1.3141 -0.455 -0.48937 -1.2994 -2.6259 -0.9815 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L04 compound treatment 0.143 0.11052 0.2238 0.273 0.23905 0.5883 0.077 0.042626 0.1132 0.5342 0.8353 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L05 compound treatment 0.154 0.12152 0.2461 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 0.0391 0.0943 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L06 compound treatment 1.538 1.5055 2.4275 2.435 2.4011 3.528 2.5 2.4656 3.8398 5.6553 0.9832 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L07 compound treatment 3.6 3.5675 3.2686 7.231 7.1971 4.6121 1.667 1.6326 3.2925 6.4508 0.9861 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L08 compound treatment 0.909 0.87652 1.7749 1.176 1.1421 2.5924 1.25 1.2156 2.8834 4.1862 0.9817 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L09 compound treatment 0.278 0.24552 0.4972 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.05 -0.0704 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L10 compound treatment 0.053 0.020522 0.0416 0.125 0.091054 0.2241 0.2 0.16563 0.4398 0.4073 0.8222 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L11 compound treatment -2.6 -2.6325 -5.3306 -1.933 -1.9669 -4.8407 -2.286 -2.3204 -6.1612 -9.4296 -0.995 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L12 compound treatment 0.75 0.71752 1.4529 0.611 0.57705 1.4202 0.412 0.37763 1.0027 2.2377 0.9876 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L13 compound treatment -0.2 -0.23248 -0.4708 -0.462 -0.49595 -1.2205 -0.1 -0.13437 -0.3568 -1.1825 -0.872 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L14 compound treatment 1.6 1.5675 2.4699 2.2 2.1661 3.4044 1.455 1.4206 3.1004 5.1815 0.9916 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L15 compound treatment 0.353 0.32052 0.649 0.5 0.46605 1.147 0.182 0.14763 0.392 1.2632 0.9188 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L16 compound treatment -2.842 -2.8745 -5.8206 -1.818 -1.8519 -4.5577 -2.333 -2.3674 -6.286 -9.6211 -0.9915 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L17 compound treatment 0.08 0.047522 0.0962 -0.091 -0.12495 -0.3075 -0.083 -0.11737 -0.3117 -0.3019 -0.6735 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L18 compound treatment -0.077 -0.10948 -0.2217 0.56 0.52605 1.2946 0.0 -0.034374 -0.0913 0.5668 0.4305 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L19 compound treatment 0.05 0.017522 0.0355 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.339 -0.6274 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L20 compound treatment 0.269 0.23652 0.4789 0.0 -0.033946 -0.0835 -0.105 -0.13937 -0.3701 0.0146 0.0239 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L21 compound treatment 0.158 0.12552 0.2542 -0.143 -0.17695 -0.4355 0.077 0.042626 0.1132 -0.0393 -0.0761 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L22 compound treatment -0.062 -0.094478 -0.1913 0.08 0.046054 0.1133 -0.071 -0.10537 -0.2798 -0.2066 -0.5779 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L23 mock treatment 0.15 0.11752 0.238 -0.062 -0.095946 -0.2361 -0.071 -0.10537 -0.2798 -0.1605 -0.3675 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 L24 mock treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 -0.118 -0.15237 -0.4046 -0.1526 -0.3248 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M01 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.0586 -0.1258 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M02 compound treatment -0.529 -0.56148 -1.137 -0.333 -0.36695 -0.9031 -0.437 -0.47137 -1.2516 -1.9004 -0.9914 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M03 compound treatment 1.4 1.3675 2.3257 0.583 0.54905 1.3512 -0.067 -0.10137 -0.2692 1.9675 0.7278 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M04 compound treatment 0.833 0.80052 1.621 0.182 0.14805 0.3644 0.167 0.13263 0.3522 1.3496 0.7946 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M05 compound treatment -1.609 -1.6415 -3.3239 -0.833 -0.86695 -2.1336 -1.333 -1.3674 -3.6307 -5.2471 -0.978 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M06 compound treatment 0.357 0.32452 0.6571 0.545 0.51105 1.2577 0.263 0.22863 0.6071 1.456 0.9434 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M07 compound treatment 0.118 0.085522 0.1732 0.667 0.63305 1.558 0.846 0.81163 2.1551 2.2437 0.842 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M08 compound treatment 0.833 0.80052 1.621 0.818 0.78405 1.9296 0.875 0.84063 2.2321 3.3386 0.9917 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M09 compound treatment -0.143 -0.17548 -0.3553 0.545 0.51105 1.2577 0.88 0.84563 2.2453 1.8173 0.6995 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M10 compound treatment -0.385 -0.41748 -0.8454 -0.6 -0.63395 -1.5602 -0.5 -0.53437 -1.4189 -2.208 -0.9718 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M11 compound treatment -2.667 -2.6995 -5.4662 -1.857 -1.8909 -4.6537 -2.0 -2.0344 -5.4018 -8.9615 -0.9975 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M12 compound treatment 3.214 3.1815 3.1678 5.3 5.2661 4.3505 5.545 5.5106 4.737 7.0756 0.9869 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M13 compound treatment -0.143 -0.17548 -0.3553 -0.273 -0.30695 -0.7554 -0.308 -0.34237 -0.9091 -1.1661 -0.9448 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M14 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.571 -0.60537 -1.6074 -1.2728 -0.7513 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M15 compound treatment 0.063 0.030522 0.0618 0.091 0.057054 0.1404 -0.143 -0.17737 -0.471 -0.1552 -0.3133 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M16 compound treatment 0.544 0.51152 1.0358 -0.091 -0.12495 -0.3075 0.25 0.21563 0.5725 0.751 0.6142 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M17 compound treatment -0.808 -0.84048 -1.7019 -0.533 -0.56695 -1.3953 -0.526 -0.56037 -1.4879 -2.6472 -0.9965 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M18 compound treatment 0.579 0.54652 1.1067 -0.009 -0.042946 -0.1057 0.6 0.56563 1.5019 1.445 0.7733 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M19 compound treatment -0.812 -0.84448 -1.71 0.111 0.077054 0.1896 -0.07 -0.10437 -0.2771 -1.0378 -0.5955 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M20 compound treatment 2.25 2.2175 2.8257 1.364 1.3301 2.7892 1.875 1.8406 3.4558 5.237 0.9949 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.464 0.42963 1.1408 0.5724 0.4996 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M22 compound treatment 0.071 0.038522 0.078 -0.273 -0.30695 -0.7554 -0.357 -0.39137 -1.0392 -0.9911 -0.77 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M23 mock treatment 0.188 0.15552 0.3149 0.133 0.099054 0.2438 0.118 0.083626 0.222 0.4508 0.9886 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 M24 mock treatment 0.214 0.18152 0.3676 0.273 0.23905 0.5883 1.75 1.7156 3.3604 2.492 0.7263 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N01 compound treatment 0.133 0.10052 0.2036 -0.182 -0.21595 -0.5315 -0.273 -0.30737 -0.8162 -0.6605 -0.6639 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N02 compound treatment -0.312 -0.34448 -0.6975 -0.917 -0.95095 -2.3403 -0.462 -0.49637 -1.318 -2.5149 -0.9062 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N03 compound treatment -0.611 -0.64348 -1.303 -0.579 -0.61295 -1.5085 -0.917 -0.95137 -2.5261 -3.0817 -0.9577 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N04 compound treatment 1.607 1.5745 2.4746 1.333 1.2991 2.7587 0.333 0.29863 0.7929 3.4793 0.918 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N05 compound treatment 0.059 0.026522 0.0537 0.545 0.51105 1.2577 0.4 0.36563 0.9708 1.3177 0.8289 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N06 compound treatment 0.267 0.23452 0.4749 0.643 0.60905 1.4989 0.2 0.16563 0.4398 1.3935 0.8535 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N07 compound treatment 3.438 3.4055 3.2282 2.615 2.5811 3.6129 6.0 5.9656 4.811 6.7273 0.9853 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N08 compound treatment 6.769 6.7365 3.7524 4.5 4.4661 4.1973 7.083 7.0486 4.9582 7.4524 0.9934 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N09 compound treatment 0.412 0.37952 0.7685 0.286 0.25205 0.6203 0.333 0.29863 0.7929 1.2596 0.9945 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N10 compound treatment 0.842 0.80952 1.6392 0.444 0.41005 1.0092 0.05 0.015626 0.0415 1.553 0.8066 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N11 compound treatment 0.333 0.30052 0.6085 1.571 1.5371 2.9752 0.538 0.50363 1.3372 2.8411 0.8562 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N12 compound treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 -0.077 -0.11137 -0.2957 -0.056 -0.1703 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N13 compound treatment 0.267 0.23452 0.4749 -0.2 -0.23395 -0.5758 -0.364 -0.39837 -1.0578 -0.6689 -0.5167 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N14 compound treatment 0.647 0.61452 1.2444 0.385 0.35105 0.864 0.429 0.39463 1.0478 1.8222 0.9893 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N15 compound treatment 0.375 0.34252 0.6936 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 0.1574 0.2036 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N16 compound treatment 0.481 0.44852 0.9082 0.769 0.73505 1.809 2.0 1.9656 3.5441 3.615 0.8857 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N17 compound treatment 0.14 0.10752 0.2177 4.545 4.5111 4.2069 4.4 4.3656 4.5045 5.1552 0.8359 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N18 compound treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.125 0.090626 0.2406 -0.0303 -0.0918 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N19 compound treatment 0.8 0.76752 1.5542 0.833 0.79905 1.9665 1.25 1.2156 2.8834 3.6974 0.9678 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N20 compound treatment -0.071 -0.10348 -0.2095 -0.25 -0.28395 -0.6988 -0.167 -0.20137 -0.5347 -0.8331 -0.9211 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N21 compound treatment 0.875 0.84252 1.706 0.846 0.81205 1.9985 0.6 0.56563 1.5019 3.0059 0.9932 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N22 compound treatment -0.667 -0.69948 -1.4164 -0.667 -0.70095 -1.7251 -0.857 -0.89137 -2.3668 -3.1802 -0.9775 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N23 mock treatment 0.2 0.16752 0.3392 0.143 0.10905 0.2684 0.231 0.19663 0.5221 0.6522 0.962 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 N24 mock treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 0.385 0.35063 0.931 0.214 0.2026 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O01 compound treatment 0.0 -0.032478 -0.0658 -0.364 -0.39795 -0.9794 -0.545 -0.57937 -1.5384 -1.4916 -0.8174 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O02 compound treatment 0.091 0.058522 0.1185 0.455 0.42105 1.0362 0.636 0.60163 1.5975 1.589 0.8329 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O03 compound treatment -2.176 -2.2085 -4.472 -1.308 -1.3419 -3.3026 -1.833 -1.8674 -4.9583 -7.3514 -0.9869 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O04 compound treatment -0.229 -0.26148 -0.5295 0.917 0.88305 2.1732 0.917 0.88263 2.3436 2.3021 0.7106 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O05 compound treatment 0.238 0.20552 0.4162 0.167 0.13305 0.3275 0.188 0.15363 0.4079 0.6648 0.9946 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O06 compound treatment 1.231 1.1985 2.1856 1.0 0.96605 2.3775 1.087 1.0526 2.6831 4.1836 0.9964 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O07 compound treatment -0.231 -0.26348 -0.5335 -0.273 -0.30695 -0.7554 -0.25 -0.28437 -0.7551 -1.1801 -0.9884 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O08 compound treatment -0.067 -0.099478 -0.2014 -0.455 -0.48895 -1.2033 -0.538 -0.57237 -1.5198 -1.6885 -0.8664 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O09 compound treatment 0.556 0.52352 1.0601 0.917 0.88305 2.1732 1.0 0.96563 2.564 3.3471 0.9497 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O10 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0166 0.0696 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O11 compound treatment -0.37 -0.40248 -0.815 0.077 0.043054 0.106 -0.316 -0.35037 -0.9303 -0.9465 -0.7625 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O12 compound treatment 0.059 0.026522 0.0537 -0.333 -0.36695 -0.9031 0.429 0.39463 1.0478 0.1146 0.0828 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O13 compound treatment 0.0 -0.032478 -0.0658 -0.273 -0.30695 -0.7554 -0.167 -0.20137 -0.5347 -0.7828 -0.8437 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O14 compound treatment -0.364 -0.39648 -0.8028 -0.667 -0.70095 -1.7251 -0.308 -0.34237 -0.9091 -1.9843 -0.941 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O15 compound treatment -1.529 -1.5615 -3.1619 -1.308 -1.3419 -3.3026 -1.214 -1.2484 -3.3147 -5.646 -0.9998 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O16 compound treatment 0.548 0.51552 1.0439 0.833 0.79905 1.9665 0.917 0.88263 2.3436 3.0911 0.9563 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O17 compound treatment -0.348 -0.38048 -0.7704 -0.692 -0.72595 -1.7866 -0.733 -0.76737 -2.0376 -2.6527 -0.9416 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O18 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 -0.318 -0.35237 -0.9356 -0.4464 -0.4597 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O19 compound treatment -0.214 -0.24648 -0.4991 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.8824 -0.9994 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O20 compound treatment 2.867 2.8345 3.0622 1.917 1.8831 3.232 2.429 2.3946 3.8025 5.8293 0.9956 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O21 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.923 0.88863 2.3595 1.9865 0.757 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O22 compound treatment 0.067 0.034522 0.0699 -0.25 -0.28395 -0.6988 0.083 0.048626 0.1291 -0.2886 -0.4041 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O23 mock treatment 0.432 0.39952 0.809 0.0 -0.033946 -0.0835 -0.696 -0.73037 -1.9393 -0.7008 -0.3333 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 O24 mock treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.533 0.49863 1.324 0.323 0.2155 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P01 compound treatment 0.75 0.71752 1.4529 0.714 0.68005 1.6736 0.6 0.56563 1.5019 2.6722 0.9981 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P02 compound treatment -0.071 -0.10348 -0.2095 -0.333 -0.36695 -0.9031 -0.273 -0.30737 -0.8162 -1.1136 -0.9016 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P03 compound treatment -1.125 -1.1575 -2.3438 -1.25 -1.2839 -3.1598 -0.25 -0.28437 -0.7551 -3.6135 -0.902 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P04 compound treatment -0.35 -0.38248 -0.7745 -0.273 -0.30695 -0.7554 -0.083 -0.11737 -0.3117 -1.0632 -0.9443 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P05 compound treatment 0.474 0.44152 0.8941 0.545 0.51105 1.2577 0.583 0.54863 1.4567 2.0834 0.9818 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P06 compound treatment -0.057 -0.089478 -0.1812 -0.134 -0.16795 -0.4133 0.429 0.39463 1.0478 0.2617 0.2294 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P07 compound treatment 0.143 0.11052 0.2238 -0.167 -0.20095 -0.4945 0.308 0.27363 0.7265 0.2632 0.2902 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P08 compound treatment 0.643 0.61052 1.2363 0.917 0.88305 2.1732 0.842 0.80763 2.1444 3.2066 0.9735 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P09 compound treatment -0.263 -0.29548 -0.5983 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.6825 -0.8701 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P10 compound treatment 0.167 0.13452 0.2724 -0.074 -0.10795 -0.2657 -0.333 -0.36737 -0.9755 -0.5593 -0.5342 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P11 compound treatment -0.273 -0.30548 -0.6186 -0.059 -0.092946 -0.2287 -0.4 -0.43437 -1.1534 -1.1551 -0.8694 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P12 compound treatment -1.105 -1.1375 -2.3033 -0.833 -0.86695 -2.1336 -0.875 -0.90937 -2.4146 -3.9557 -0.9987 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P13 compound treatment 0.333 0.30052 0.6085 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 0.4394 0.6639 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P14 compound treatment 0.133 0.10052 0.2036 0.083 0.049054 0.1207 0.2 0.16563 0.4398 0.4411 0.8833 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P15 compound treatment 0.0 -0.032478 -0.0658 -0.208 -0.24195 -0.5954 -0.059 -0.093374 -0.2479 -0.5249 -0.8096 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P16 compound treatment -0.421 -0.45348 -0.9183 -0.1 -0.13395 -0.3296 0.091 0.056626 0.1504 -0.6337 -0.6419 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P17 compound treatment -0.778 -0.81048 -1.6412 -0.818 -0.85195 -2.0967 -0.583 -0.61737 -1.6393 -3.1045 -0.9929 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P18 compound treatment 1.345 1.3125 2.2822 2.653 2.6191 3.6298 2.024 1.9896 3.5603 5.4688 0.9813 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P19 compound treatment 4.15 4.1175 3.3891 4.0 3.9661 4.0803 4.467 4.4326 4.5204 6.9223 0.9933 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P20 compound treatment 1.289 1.2565 2.2358 1.258 1.2241 2.6819 1.389 1.3546 3.0342 4.5911 0.9925 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P21 compound treatment 0.235 0.20252 0.4101 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.035 0.0709 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P22 compound treatment 0.095 0.062522 0.1266 -0.042 -0.075946 -0.1869 0.067 0.032626 0.0866 0.0152 0.0629 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P23 mock treatment 0.174 0.14152 0.2866 0.35 0.31605 0.7778 0.25 0.21563 0.5725 0.9451 0.9381 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2002 P24 mock treatment -0.227 -0.25948 -0.5254 0.05 0.016054 0.0395 -0.25 -0.28437 -0.7551 -0.7165 -0.7782 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A01 compound treatment 0.4 0.36752 0.7442 0.0 -0.033946 -0.0835 0.188 0.15363 0.4079 0.6169 0.7235 1658490 ChemDiv3_001761 Cc1cc(=O)[nH]c(Nc2ccccc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A02 compound treatment 5.471 5.4385 3.6039 4.118 4.0841 4.1097 9.571 9.5366 5.1974 7.4542 0.9883 1465213 ChemDiv3_001762 CCOc1ccc2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A03 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.071 0.036626 0.0973 0.3627 0.9122 3118036 ChemDiv3_001763 COc1cccc2s/c(=N/C(=O)Cc3cccc4ccccc34)/n(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A04 compound treatment 0.121 0.088522 0.1793 -0.5 -0.53395 -1.3141 -0.333 -0.36737 -0.9755 -1.2184 -0.74 3118037 ChemDiv3_001764 NC1=NC(=O)CC(S1)C(=O)Nc2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A05 compound treatment 0.429 0.39652 0.8029 0.667 0.63305 1.558 0.529 0.49463 1.3134 2.1213 0.9686 1135271 ChemDiv3_001765 Oc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc4nc5ccccc5s4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A06 compound treatment 0.5 0.46752 0.9467 0.009 -0.024946 -0.0614 0.231 0.19663 0.5221 0.8126 0.7504 1132838 ChemDiv3_001766 O=C(CSC#N)n1c2ccccc2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A07 compound treatment 1.5 1.4675 2.4005 1.333 1.2991 2.7587 0.394 0.35963 0.9549 3.53 0.934 3118038 ChemDiv3_001767 O=S(=O)(/N=C(/NC(=S)OC1CCCCC1)\c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A08 compound treatment 2.235 2.2025 2.819 1.538 1.5041 2.9474 2.5 2.4656 3.8398 5.5461 0.9901 3021527 ChemDiv3_001768 CC(C)COc1ccc(cc1)C(=S)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A09 compound treatment 0.143 0.11052 0.2238 1.0 0.96605 2.3775 0.0 -0.034374 -0.0913 1.4492 0.6064 3021563 ChemDiv3_001769 COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A10 compound treatment 0.077 0.044522 0.0902 -0.083 -0.11695 -0.2878 -0.071 -0.10537 -0.2798 -0.2757 -0.67 3021564 ChemDiv3_001770 Cc1cc(C(=O)O)c(=O)[nH]c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A11 compound treatment -3.214 -3.2465 -6.5739 -2.462 -2.4959 -6.1426 -1.867 -1.9014 -5.0486 -10.2567 -0.9942 1689022 ChemDiv3_001771 Cc1ccc2n(CC(O)CNCc3ccco3)c(c(c4ccccc4)c2c1)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A12 compound treatment -1.5 -1.5325 -3.1032 -1.417 -1.4509 -3.5708 -1.667 -1.7014 -4.5176 -6.4615 -0.9878 3118039 ChemDiv3_001772 NNC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A13 compound treatment 0.5 0.46752 0.9467 0.583 0.54905 1.3512 0.188 0.15363 0.4079 1.5622 0.9192 1296978 ChemDiv3_001773 C=CCNC(=O)c1cc2ccccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A14 compound treatment 0.444 0.41152 0.8333 0.944 0.91005 2.2397 1.067 1.0326 2.6566 3.3079 0.9258 3021565 ChemDiv3_001774 CCOC(=O)/C(=C/1\Nc2ccccc2C1=O)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A15 compound treatment 0.875 0.84252 1.706 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 0.5775 0.3176 1549910 ChemDiv3_001775 CC(=O)Nc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A16 compound treatment -0.211 -0.24348 -0.493 -0.667 -0.70095 -1.7251 -0.667 -0.70137 -1.8623 -2.3558 -0.911 3021566 ChemDiv3_001776 Clc1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A17 compound treatment 0.353 0.32052 0.649 0.727 0.69305 1.7056 0.462 0.42763 1.1355 2.015 0.9375 3118040 ChemDiv3_001777 NC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A18 compound treatment 2.632 2.5995 2.9806 0.786 0.75205 1.8508 2.0 1.9656 3.5441 4.8356 0.9696 3021567 ChemDiv3_001778 O=C1C=C(N2CCOCC2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A19 compound treatment 1.571 1.5385 2.4503 1.778 1.7441 3.1358 1.583 1.5486 3.2198 5.0841 0.9932 1179633 ChemDiv3_001779 COc1cc(CN2CCN(CC2)C(=O)COc3ccccc3)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A20 compound treatment -0.75 -0.78248 -1.5845 -0.8 -0.83395 -2.0524 -0.786 -0.82037 -2.1783 -3.3574 -0.9914 3118041 ChemDiv3_001780 CC(C)(C)c1n[nH]c2OC(=C(C#N)C(c12)c3ccc(OC(=O)c4ccccc4Cl)cc3)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A21 compound treatment 0.286 0.25352 0.5134 0.364 0.33005 0.8123 0.462 0.42763 1.1355 1.4209 0.9553 3021568 ChemDiv3_001781 Cc1ccc(cc1)C2C3=C(NC4=C2C(=O)CC(C)(C)C4)c5ccccc5C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A22 compound treatment 3.077 3.0445 3.128 3.0 2.9661 3.7714 5.5 5.4656 4.7292 6.7138 0.9859 3118042 ChemDiv3_001782 COc1cccc(c1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A23 mock treatment -0.154 -0.18648 -0.3776 0.143 0.10905 0.2684 0.267 0.23263 0.6177 0.2936 0.3802 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 A24 mock treatment 0.333 0.30052 0.6085 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.6357 0.8867 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B01 compound treatment 0.688 0.65552 1.3274 0.4 0.36605 0.9009 0.071 0.036626 0.0973 1.3426 0.8354 1408187 ChemDiv3_001783 Cc1ccc(NC(=O)CSc2nnc(s2)N3C(=O)c4ccccc4C3=O)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B02 compound treatment 0.333 0.30052 0.6085 0.156 0.12205 0.3004 0.385 0.35063 0.931 1.0623 0.922 1465544 ChemDiv3_001784 S=C(Nc1ccccc1)N2CCC(=N2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B03 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.462 -0.49637 -1.318 -1.1057 -0.7773 3118043 ChemDiv3_001785 Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\Nc3cccc(O)c3)/C2=O)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B04 compound treatment -0.03 -0.062478 -0.1265 0.846 0.81205 1.9985 0.308 0.27363 0.7265 1.5003 0.7043 1229641 ChemDiv3_001786 CCOC(=O)C(Cc1ccccc1)C(=O)Nc2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B05 compound treatment 0.51 0.47752 0.9669 1.077 1.0431 2.4756 0.467 0.43263 1.1487 2.6508 0.9155 3021569 ChemDiv3_001787 CCN1C(=O)C(=Cc2ccc(o2)c3ccccc3F)C(=O)N(CC)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B06 compound treatment 0.8 0.76752 1.5542 1.083 1.0491 2.483 1.313 1.2786 2.9538 4.0362 0.9702 1193124 ChemDiv3_001788 Cc1oc2ccc(O)cc2c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B07 compound treatment 0.923 0.89052 1.8032 0.636 0.60205 1.4817 1.429 1.3946 3.0747 3.6717 0.9512 3021570 ChemDiv3_001789 CC(C)(C)N(CCO)C(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B08 compound treatment 2.571 2.5385 2.9579 2.5 2.4661 3.5595 3.0 2.9656 4.0684 6.1117 0.9918 1231195 ChemDiv3_001790 COC(=O)COc1cccc2c1ccc3c4CCCCc4c(=O)oc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B09 compound treatment -0.875 -0.90748 -1.8376 -0.846 -0.87995 -2.1656 -0.765 -0.79937 -2.1225 -3.5367 -0.9975 3118044 ChemDiv3_001791 CCCCn1c-2c(CCc3nonc32)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B10 compound treatment 0.109 0.076522 0.155 1.143 1.1091 2.5546 0.786 0.75163 1.9957 2.7166 0.837 1442608 ChemDiv3_001792 COc1ccc(cc1OC)C2CC(=O)c3cnc(N)nc3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B11 compound treatment -1.187 -1.2195 -2.4694 -0.846 -0.87995 -2.1656 -0.5 -0.53437 -1.4189 -3.4952 -0.9769 1122476 ChemDiv3_001793 Clc1ccc(cc1)c2nc(N3CCCCC3)c4ccccc4n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B12 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.154 0.11963 0.3176 -0.0207 -0.0478 3118045 ChemDiv3_001794 CN1C(=O)/C(=C/2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)/c4cc(Br)ccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B13 compound treatment -0.667 -0.69948 -1.4164 -0.6 -0.63395 -1.5602 -0.5 -0.53437 -1.4189 -2.5377 -0.9989 1382733 ChemDiv3_001795 Oc1ccc(I)nc1CCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B14 compound treatment 1.192 1.1595 2.1505 0.368 0.33405 0.8221 0.938 0.90363 2.3993 3.1015 0.9327 1453546 ChemDiv3_001796 CN(C)c1ccc(cc1)N2C(=O)C3CC(=C(C)CC3C2=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B15 compound treatment 2.467 2.4345 2.9174 1.818 1.7841 3.1644 2.214 2.1796 3.6807 5.6364 0.9953 1593282 ChemDiv3_001797 COc1ccc2N(C(=O)Nc3ccc(Cl)cc3)C(C)(C)CC(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B16 compound treatment 1.558 1.5255 2.4414 1.333 1.2991 2.7587 1.438 1.4036 3.0836 4.7826 0.9955 3021571 ChemDiv3_001798 CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B17 compound treatment 0.205 0.17252 0.3493 -0.083 -0.11695 -0.2878 0.813 0.77863 2.0674 1.2292 0.5808 1026532 ChemDiv3_001799 Cc1ccc(cc1)C(=O)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B18 compound treatment 1.889 1.8565 2.646 1.167 1.1331 2.5822 1.25 1.2156 2.8834 4.6832 0.9989 3021572 ChemDiv3_001800 O=C1C=CC2(CC3(CCCCC3)N=C2SCc4ccccc4)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B19 compound treatment 2.0 1.9675 2.7054 4.455 4.4211 4.1875 2.308 2.2736 3.7357 6.1364 0.985 1698847 ChemDiv3_001801 O=c1n(Cc2ccccc2)c(=S)[nH]c3sc4CCCCCc4c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B20 compound treatment 0.375 0.34252 0.6936 0.75 0.71605 1.7622 0.615 0.58063 1.5417 2.308 0.9451 1202827 ChemDiv3_001802 Cc1nc2ccccc2c(=O)n1NCc3ccccc3Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B21 compound treatment -0.067 -0.099478 -0.2014 0.154 0.12005 0.2955 -0.222 -0.25637 -0.6807 -0.3387 -0.4405 1391827 ChemDiv3_001803 CNC(=O)c1c(c2ccccc2)c3cc(OC)ccc3n1CCN(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B22 compound treatment -0.094 -0.12648 -0.2561 -0.462 -0.49595 -1.2205 -0.2 -0.23437 -0.6223 -1.2118 -0.8695 3118046 ChemDiv3_001804 CCOC(=O)c1c(C)oc2ccc(OCC)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B23 mock treatment 0.077 0.044522 0.0902 0.154 0.12005 0.2955 0.071 0.036626 0.0973 0.2788 0.8608 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 B24 mock treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.1369 0.242 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C01 compound treatment 0.875 0.84252 1.706 0.455 0.42105 1.0362 0.182 0.14763 0.392 1.8096 0.8896 3118047 ChemDiv3_001805 COc1ccc(cc1OC)C(CC(=O)c2ccco2)Sc3cccc4cccnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C02 compound treatment 0.235 0.20252 0.4101 -0.091 -0.12495 -0.3075 0.167 0.13263 0.3522 0.2625 0.4222 1315783 ChemDiv3_001806 Cn1ccnc1SCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C03 compound treatment -0.783 -0.81548 -1.6513 -0.5 -0.53395 -1.3141 -0.5 -0.53437 -1.4189 -2.5312 -0.9954 3118179 ChemDiv3_001807 COc1cccc2s/c(=N/C(=O)COc3ccc(Cl)cc3Cl)/n(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C04 compound treatment 1.095 1.0625 2.0579 0.667 0.63305 1.558 0.417 0.38263 1.016 2.6742 0.9641 3021573 ChemDiv3_001808 CCOC(=O)CCSc1nc(C)c2ccccc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C05 compound treatment 0.36 0.32752 0.6632 0.273 0.23905 0.5883 0.286 0.25163 0.6681 1.1083 0.9984 1356071 ChemDiv3_001809 CP(=O)(O)c1nccn1c2ccc(Cl)nn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C06 compound treatment 1.308 1.2755 2.2518 1.583 1.5491 2.9851 0.053 0.018626 0.0495 3.0521 0.8162 3118180 ChemDiv3_001810 COCc1cc(=O)nc(Sc2c(O)nc3cc(Cl)ccc3c2c4ccccc4)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C07 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.1063 0.5635 3021574 ChemDiv3_001811 Cc1n(C)c2ccccc2[n+]1CC(=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C08 compound treatment 2.235 2.2025 2.819 1.917 1.8831 3.232 2.385 2.3506 3.7787 5.6752 0.9929 1515483 ChemDiv3_001812 S=C(N1CCCCC1)c2cccc(OCc3ccccc3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C09 compound treatment 0.923 0.89052 1.8032 0.909 0.87505 2.1535 0.923 0.88863 2.3595 3.6467 0.9941 1633788 ChemDiv3_001813 COc1ccc(cc1OC)C2CC(=O)n3nc(nc3S2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C10 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.2726 0.6565 3118181 ChemDiv3_001814 C/C(=C\C=C\c1ccccc1)/C(=O)c2c(C)cc(C)[nH]c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C11 compound treatment -0.133 -0.16548 -0.3351 -0.333 -0.36695 -0.9031 0.0 -0.034374 -0.0913 -0.7675 -0.7933 1558595 ChemDiv3_001815 Cc1ccc2n(CC(O)Cn3c(C)cc(C)nc3=O)c(c(c4ccccc4)c2c1)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C12 compound treatment 0.235 0.20252 0.4101 0.083 0.049054 0.1207 0.533 0.49863 1.324 1.0709 0.7697 3021616 ChemDiv3_001816 COC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C13 compound treatment -0.187 -0.21948 -0.4444 -0.091 -0.12495 -0.3075 -0.273 -0.30737 -0.8162 -0.9053 -0.9249 1164199 ChemDiv3_001817 COc1ccc(CNc2ncn[nH]2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C14 compound treatment 0.813 0.78052 1.5805 0.0 -0.033946 -0.0835 0.364 0.32963 0.8752 1.3696 0.7573 1183780 ChemDiv3_001818 Cc1ccc(cc1C)C(=O)c2cc(F)c(cc2Cl)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C15 compound treatment -1.048 -1.0805 -2.1879 -0.868 -0.90195 -2.2197 -1.16 -1.1944 -3.1714 -4.3757 -0.9841 1590710 ChemDiv3_001819 Clc1ccccc1C(=O)NCCc2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C16 compound treatment 1.609 1.5765 2.476 2.167 2.1331 3.3857 1.5 1.4656 3.1436 5.1992 0.9919 3118182 ChemDiv3_001820 COc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C17 compound treatment 0.36 0.32752 0.6632 0.636 0.60205 1.4817 0.231 0.19663 0.5221 1.5398 0.903 3021617 ChemDiv3_001821 OC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccccc3Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C18 compound treatment 1.308 1.2755 2.2518 1.583 1.5491 2.9851 0.143 0.10863 0.2884 3.1901 0.8506 3118183 ChemDiv3_001822 Ic1ccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C19 compound treatment 0.154 0.12152 0.2461 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.1961 -0.3503 1705372 ChemDiv3_001823 CCn1c2ccccc2c3cc(CN4CCN(Cc5cccc(C)c5)CC4)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C20 compound treatment -0.937 -0.96948 -1.9631 -0.917 -0.95095 -2.3403 -0.923 -0.95737 -2.5421 -3.9523 -0.9945 1427498 ChemDiv3_001824 Clc1ccc(CN2CCNCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C21 compound treatment -0.714 -0.74648 -1.5116 -0.692 -0.72595 -1.7866 -0.667 -0.70137 -1.8623 -2.9794 -0.9962 1410682 ChemDiv3_001825 CC1CC(Nc2ccccc2)c3ccccc3N1S(=O)(=O)c4ccc(Br)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C22 compound treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.4124 -0.9071 3021618 ChemDiv3_001826 COc1cccc(/C=C/2\C(=O)NC(=O)N(C)C2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C23 mock treatment 0.063 0.030522 0.0618 0.4 0.36605 0.9009 0.071 0.036626 0.0973 0.612 0.6738 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 C24 mock treatment -0.389 -0.42148 -0.8535 0.0 -0.033946 -0.0835 0.5 0.46563 1.2364 0.1728 0.1149 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D01 compound treatment 0.158 0.12552 0.2542 -0.308 -0.34195 -0.8415 -0.1 -0.13437 -0.3568 -0.5451 -0.5746 3021619 ChemDiv3_001827 CCOC(=O)c1nc2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D02 compound treatment 0.643 0.61052 1.2363 0.583 0.54905 1.3512 0.267 0.23263 0.6177 1.8505 0.9574 1548078 ChemDiv3_001828 O=C(c1c(oc2C(=O)c3ccccc3C(=O)c12)c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D03 compound treatment 3.75 3.7175 3.3039 2.6 2.5661 3.6061 3.133 3.0986 4.1209 6.3687 0.9958 3118184 ChemDiv3_001829 Oc1ccc(/C=C/2\C(=O)NC(=O)N(CC=C)C2=O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D04 compound treatment 0.667 0.63452 1.2849 0.364 0.33005 0.8123 0.727 0.69263 1.8391 2.2726 0.9525 1159195 ChemDiv3_001830 O=C(CCC1CCCCC1)Nc2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D05 compound treatment -0.167 -0.19948 -0.4039 -0.231 -0.26495 -0.652 -0.091 -0.12537 -0.3329 -0.8019 -0.959 3021621 ChemDiv3_001831 Clc1ccc(cc1)c2ccc(=S)n(n2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D06 compound treatment 0.073 0.040522 0.0821 -0.279 -0.31295 -0.7702 -0.769 -0.80337 -2.1332 -1.6289 -0.7177 1463047 ChemDiv3_001832 Cc1ccc(OC(=O)c2cc(ccc2C)S(=O)(=O)N3CCCC3)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D07 compound treatment 0.565 0.53252 1.0783 0.143 0.10905 0.2684 0.579 0.54463 1.4461 1.6124 0.8841 3021622 ChemDiv3_001833 CCOC(=O)C1C(NC(=S)NC1(O)C(F)(F)F)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D08 compound treatment 0.353 0.32052 0.649 0.586 0.55205 1.3586 -0.024 -0.058374 -0.155 1.0696 0.7067 1242363 ChemDiv3_001834 CCOC(=O)C(C)Oc1cc2oc(=O)c3CCCCc3c2cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D09 compound treatment -0.059 -0.091478 -0.1852 -0.133 -0.16695 -0.4109 -0.214 -0.24837 -0.6595 -0.7249 -0.9075 3021623 ChemDiv3_001835 CCOC(=O)c1c(C)n(OCc2ccccc2)c3ccc4nonc4c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D10 compound treatment 0.391 0.35852 0.726 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 0.2088 0.2674 1388539 ChemDiv3_001836 COc1ccc(cc1)C2CC(=O)C3=C(C2)Nc4ccccc4N(C3c5ccccc5)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D11 compound treatment -0.318 -0.35048 -0.7097 0.053 0.019054 0.0469 -0.067 -0.10137 -0.2692 -0.5381 -0.7076 3021624 ChemDiv3_001837 CCOc1nc(nc2ccccc12)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D12 compound treatment 3.364 3.3315 3.2089 2.684 2.6501 3.6434 2.2 2.1656 3.6723 6.0764 0.9982 3118185 ChemDiv3_001838 Cc1cccn2c(=O)c(/C=C/3\SC(=S)NC3=O)c(NCC=C)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D13 compound treatment 1.421 1.3885 2.3419 1.714 1.6801 3.0885 1.091 1.0566 2.6884 4.6874 0.9937 3021625 ChemDiv3_001839 CC1(C)CC(=O)/C(=C/c2ccco2)/CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D14 compound treatment 0.643 0.61052 1.2363 1.0 0.96605 2.3775 0.375 0.34063 0.9044 2.6086 0.9223 1476666 ChemDiv3_001840 Brc1ccccc1C(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D15 compound treatment 0.188 0.15552 0.3149 0.385 0.35105 0.864 0.273 0.23863 0.6336 1.0464 0.9371 3118186 ChemDiv3_001841 CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(SC4=NCCS4)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D16 compound treatment 2.857 2.8245 3.0589 2.5 2.4661 3.5595 2.545 2.5106 3.8627 6.0513 0.9955 3021626 ChemDiv3_001842 O=C1OC(OC(=O)C1=Cc2cccc(OCc3ccccc3)c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D17 compound treatment 0.412 0.37952 0.7685 0.214 0.18005 0.4431 0.091 0.056626 0.1504 0.7863 0.8739 1107247 ChemDiv3_001843 CC1CCCC(C)N1C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D18 compound treatment 0.947 0.91452 1.8518 2.25 2.2161 3.432 0.467 0.43263 1.1487 3.7139 0.9135 3021627 ChemDiv3_001844 COc1cc2CC(C)(C)N=C(Nc3nc(cs3)c4ccccc4)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D19 compound treatment 1.412 1.3795 2.335 0.321 0.28705 0.7065 1.8 1.7656 3.3995 3.7187 0.8887 3118187 ChemDiv3_001845 CCCCc1nc2ccccc2c(=O)n1c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D20 compound treatment 0.045 0.012522 0.0254 0.381 0.34705 0.8541 -0.042 -0.076374 -0.2028 0.3907 0.4449 1507247 ChemDiv3_001846 Clc1c(sc2ccccc12)C(=O)NCCC3=CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D21 compound treatment 0.2 0.16752 0.3392 -0.067 -0.10095 -0.2484 0.071 0.036626 0.0973 0.1086 0.2516 3021628 ChemDiv3_001847 COC(=O)Cn1c2CCCCc2c3cc(C)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D22 compound treatment 0.35 0.31752 0.643 0.444 0.41005 1.0092 0.0 -0.034374 -0.0913 0.9012 0.7509 1488517 ChemDiv3_001848 COC(=O)c1c(C)oc2ccc(OCC#N)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D23 mock treatment -0.35 -0.38248 -0.7745 0.4 0.36605 0.9009 0.0 -0.034374 -0.0913 0.0203 0.017 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 D24 mock treatment 0.333 0.30052 0.6085 -0.35 -0.38395 -0.9449 -0.2 -0.23437 -0.6223 -0.5535 -0.4308 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E01 compound treatment 1.25 1.2175 2.2023 0.545 0.51105 1.2577 0.6 0.56563 1.5019 2.8648 0.9719 1575197 ChemDiv3_001849 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)c4ccc(cc4)C(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E02 compound treatment 0.048 0.015522 0.0314 0.25 0.21605 0.5317 0.786 0.75163 1.9957 1.4774 0.7152 1324387 ChemDiv3_001850 Cc1ccc(cc1)C(=O)N2C(=O)C(Oc3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E03 compound treatment 1.882 1.8495 2.6421 1.417 1.3831 2.8396 0.643 0.60863 1.616 4.0979 0.9753 3118188 ChemDiv3_001851 COc1cccc2s/c(=N/C(=S)NC(=O)c3ccc(C)cc3)/n(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E04 compound treatment 1.571 1.5385 2.4503 1.0 0.96605 2.3775 2.0 1.9656 3.5441 4.8335 0.9822 3021629 ChemDiv3_001852 CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E05 compound treatment -0.318 -0.35048 -0.7097 -0.182 -0.21595 -0.5315 -0.154 -0.18837 -0.5002 -1.0054 -0.9876 1633868 ChemDiv3_001853 O=C(Nc1ccccc1c2nc3ccccc3s2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E06 compound treatment 0.706 0.67352 1.3638 -0.267 -0.30095 -0.7406 0.615 0.58063 1.5417 1.2499 0.5714 1479197 ChemDiv3_001854 Oc1nc2cc(Cl)ccc2c(c1SC3=NCCS3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E07 compound treatment 0.875 0.84252 1.706 0.889 0.85505 2.1043 1.0 0.96563 2.564 3.6802 0.9867 1403729 ChemDiv3_001855 COc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E08 compound treatment 1.471 1.4385 2.3794 0.8 0.76605 1.8853 1.923 1.8886 3.4905 4.4775 0.9679 1609478 ChemDiv3_001856 COc1ccc(cc1OC)C(=S)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E09 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.231 0.19663 0.5221 0.4738 0.7403 3118189 ChemDiv3_001857 Cc1ccc(c(C)c1)n2c(C)cc(=O)cc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E10 compound treatment 0.643 0.61052 1.2363 2.545 2.5111 3.5808 1.6 1.5656 3.2349 4.6488 0.9332 1627173 ChemDiv3_001858 OC(=O)CCCC(=O)Nc1cccc2cccnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E11 compound treatment -1.25 -1.2825 -2.5969 -0.203 -0.23695 -0.5831 -0.615 -0.64937 -1.7242 -2.8315 -0.8929 3021676 ChemDiv3_001859 Cc1cc(O)nc(SCC(=O)c2cccs2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E12 compound treatment -0.786 -0.81848 -1.6574 -0.25 -0.28395 -0.6988 -0.333 -0.36737 -0.9755 -1.9235 -0.9401 3118190 ChemDiv3_001860 Cc1ccc2[nH]c(=O)c(c(c3ccccc3)c2c1)[n+]4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E13 compound treatment 1.444 1.4115 2.3593 2.636 2.6021 3.6223 2.267 2.2326 3.7121 5.5967 0.9822 3118191 ChemDiv3_001861 C/C(=C/1\SC(=S)NC1=O)/C\C(=C/2\SC(=S)NC2=O)\C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E14 compound treatment 0.048 0.015522 0.0314 -0.083 -0.11695 -0.2878 0.154 0.11963 0.3176 0.0354 0.0823 1418462 ChemDiv3_001862 O=C(Oc1ccc2ccc(=O)oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E15 compound treatment 0.556 0.52352 1.0601 0.846 0.81205 1.9985 0.077 0.042626 0.1132 1.8312 0.8085 1307975 ChemDiv3_001863 CCOC(=O)c1ccc(Nc2cc(C)nc(n2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E16 compound treatment 3.511 3.4785 3.2467 3.364 3.3301 3.8983 3.0 2.9656 4.0684 6.4741 0.9955 3021677 ChemDiv3_001864 COc1cccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3cccc(OC)c3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E17 compound treatment -0.211 -0.24348 -0.493 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.5036 -0.8669 3118326 ChemDiv3_001865 Clc1ccccc1C(=O)N/C(=C\c2ccc3OCOc3c2)/C(=O)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E18 compound treatment 0.0 -0.032478 -0.0658 -0.533 -0.56695 -1.3953 0.083 0.048626 0.1291 -0.769 -0.5482 1535987 ChemDiv3_001866 CC1CCN(Cn2c(=S)n(CN3CCC(C)CC3)c4ccccc24)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E19 compound treatment 0.786 0.75352 1.5258 0.667 0.63305 1.558 0.194 0.15963 0.4238 2.0251 0.9116 1155262 ChemDiv3_001867 COc1ccccc1CN2CCN(Cc3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E20 compound treatment -0.187 -0.21948 -0.4444 -0.091 -0.12495 -0.3075 -0.286 -0.32037 -0.8507 -0.9253 -0.9181 1640740 ChemDiv3_001868 CCCC1=C(C(C(=C(N1)SC)C#N)c2ccccc2Cl)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E21 compound treatment 0.857 0.82452 1.6696 0.25 0.21605 0.5317 0.5 0.46563 1.2364 1.9847 0.9255 1272136 ChemDiv3_001869 CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E22 compound treatment 2.846 2.8135 3.0553 1.917 1.8831 3.232 3.25 3.2156 4.1647 6.0344 0.9904 3118327 ChemDiv3_001870 CN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E23 mock treatment 0.0 -0.032478 -0.0658 -0.252 -0.28595 -0.7037 0.125 0.090626 0.2406 -0.3053 -0.409 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 E24 mock treatment 0.467 0.43452 0.8799 0.25 0.21605 0.5317 0.167 0.13263 0.3522 1.0183 0.9371 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F01 compound treatment 4.0 3.9675 3.3585 3.6 3.5661 3.971 4.0 3.9656 4.4018 6.7731 0.9941 1132984 ChemDiv3_001871 COc1ccc(NC(=S)NCC2CCCO2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F02 compound treatment 0.0 -0.032478 -0.0658 0.063 0.029054 0.0715 0.071 0.036626 0.0973 0.0595 0.4326 3118328 ChemDiv3_001872 O=C1c2oc(c(C#N)c2C(=O)c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F03 compound treatment 3.071 3.0385 3.1262 2.182 2.1481 3.3942 2.733 2.6986 3.9531 6.0469 0.9952 3021678 ChemDiv3_001873 CCN1C(=O)/C(=C/c2ccc[nH]2)/C(=O)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F04 compound treatment 0.804 0.77152 1.5623 1.467 1.4331 2.8853 1.933 1.8986 3.4976 4.5872 0.9565 3118329 ChemDiv3_001874 COc1ccc(cc1OC)C2CC(=NN2)c3cc(Cl)ccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F05 compound treatment 0.065 0.032522 0.0659 0.455 0.42105 1.0362 -0.25 -0.28437 -0.7551 0.2003 0.156 1704441 ChemDiv3_001875 CCSc1ccc(NC(=O)CC2c3ccccc3Oc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F06 compound treatment -0.105 -0.13748 -0.2784 0.818 0.78405 1.9296 0.778 0.74363 1.9745 2.0933 0.7544 1175553 ChemDiv3_001876 Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)NCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F07 compound treatment -0.846 -0.87848 -1.7789 -0.19 -0.22395 -0.5511 -0.786 -0.82037 -2.1783 -2.6029 -0.9082 3118330 ChemDiv3_001877 CCCCN(C)Cc1c(O)ccc2c(=O)c(c3ccccc3OC)c(oc12)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F08 compound treatment -0.857 -0.88948 -1.8011 -0.417 -0.45095 -1.1098 -0.467 -0.50137 -1.3313 -2.4492 -0.9799 1437891 ChemDiv3_001878 Cc1cn2c(n1)n(Cc3ccc(C)cc3)c4ccccc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F09 compound treatment 0.067 0.034522 0.0699 0.5 0.46605 1.147 0.385 0.35063 0.931 1.2401 0.8385 3118331 ChemDiv3_001879 [O-][n+]1c(c2ccccc2)c(=O)n(OCc3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F10 compound treatment 0.724 0.69152 1.4003 1.583 1.5491 2.9851 1.786 1.7516 3.3886 4.4884 0.9493 1724763 ChemDiv3_001880 CCNC(=S)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4ccc(cc4)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F11 compound treatment -0.286 -0.31848 -0.6449 0.308 0.27405 0.6745 0.308 0.27363 0.7265 0.4365 0.3691 1445265 ChemDiv3_001881 C1CCN(C1)c2nc3ccccc3n4cnnc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.667 0.63263 1.6798 0.8836 0.525 1581689 ChemDiv3_001882 Cc1ccc(cc1)c2nnc(Sc3nc4ccccc4o3)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F13 compound treatment -0.435 -0.46748 -0.9466 0.909 0.87505 2.1535 1.0 0.96563 2.564 2.1771 0.6257 1785410 ChemDiv3_001883 CC(C)N1CC2(N3CC4(C)CN2CC(C)(C3)C4=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F14 compound treatment 0.625 0.59252 1.1998 0.25 0.21605 0.5317 0.545 0.51063 1.3558 1.7825 0.9446 1701789 ChemDiv3_001884 CS(=O)(=O)N(Cc1ccc(Cl)cc1)c2ccc(cc2)C(=O)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F15 compound treatment 0.4 0.36752 0.7442 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 0.3267 0.4006 3118332 ChemDiv3_001885 NC(=N)/N=c/1\[nH]c(=O)c2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F16 compound treatment -0.026 -0.058478 -0.1184 0.636 0.60205 1.4817 0.0 -0.034374 -0.0913 0.7344 0.4931 3118333 ChemDiv3_001886 CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F17 compound treatment 0.311 0.27852 0.564 1.0 0.96605 2.3775 0.8 0.76563 2.0329 2.872 0.9035 1472344 ChemDiv3_001887 O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F18 compound treatment -0.026 -0.058478 -0.1184 -0.083 -0.11695 -0.2878 0.895 0.86063 2.2852 1.0848 0.4704 1671379 ChemDiv3_001888 COc1ccc(OC)c2C(=NC(C)(C)Cc12)SC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F19 compound treatment 0.846 0.81352 1.6473 0.333 0.29905 0.736 0.286 0.25163 0.6681 1.7617 0.9157 3021679 ChemDiv3_001889 CCOC(=O)c1c(C)c2/C(=N/O)/CCCc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F20 compound treatment 0.615 0.58252 1.1796 0.636 0.60205 1.4817 0.462 0.42763 1.1355 2.192 0.9927 1637847 ChemDiv3_001890 CC(=O)Oc1ccc2cc(c3nc4ccccc4n3C)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F21 compound treatment 1.429 1.3965 2.348 2.25 2.2161 3.432 2.429 2.3946 3.8025 5.5325 0.9818 3021680 ChemDiv3_001891 N#CCc1nnc2CCCCCn12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F22 compound treatment -0.586 -0.61848 -1.2524 -1.083 -1.1169 -2.7489 -1.308 -1.3424 -3.5643 -4.368 -0.9349 1388136 ChemDiv3_001892 COC(=O)c1c(C)oc2ccc(OCc3ccccc3C)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F23 mock treatment -0.294 -0.32648 -0.6611 -0.067 -0.10095 -0.2484 0.154 0.11963 0.3176 -0.3417 -0.4413 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 F24 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.385 0.35063 0.931 0.3419 0.3516 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G01 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1925 -0.5859 3021681 ChemDiv3_001893 Cn1/c(=N/C(=O)c2cccc(c2)C(F)(F)F)/sc3c1ccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G02 compound treatment 0.111 0.078522 0.159 0.167 0.13305 0.3275 0.364 0.32963 0.8752 0.7862 0.8294 1418652 ChemDiv3_001894 COc1ccc(OCC(=O)N2c3ccccc3Sc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G03 compound treatment -0.692 -0.72448 -1.467 -0.929 -0.96295 -2.3699 -1.156 -1.1904 -3.1607 -4.0401 -0.9587 1381191 ChemDiv3_001895 Nc1c(C(=O)c2ccccc2)n3ccccc3c1c4nc(cs4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G04 compound treatment 1.19 1.1575 2.1486 0.75 0.71605 1.7622 1.0 0.96563 2.564 3.7383 0.9887 1522414 ChemDiv3_001896 Cc1ccc(SCc2cc(O)nc(Nc3nc4ccccc4o3)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G05 compound treatment 0.231 0.19852 0.402 -0.167 -0.20095 -0.4945 0.308 0.27363 0.7265 0.366 0.3787 1650593 ChemDiv3_001897 CCCCC1CCC(CC1)C(=O)ON2C(=O)c3cccc4cccc(C2=O)c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G06 compound treatment 1.5 1.4675 2.4005 2.167 2.1331 3.3857 0.095 0.060626 0.161 3.4336 0.8267 1442367 ChemDiv3_001898 S=c1[nH]nc(c2cccnc2)n1C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G07 compound treatment 2.538 2.5055 2.9453 2.0 1.9661 3.2856 2.462 2.4276 3.82 5.8029 0.9943 1200273 ChemDiv3_001899 CC1(C)CC(=O)C2=C(C1)Nc3[nH]c(=S)[nH]c(=O)c3C2c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G08 compound treatment 2.313 2.2805 2.8535 2.667 2.6331 3.636 2.077 2.0426 3.5952 5.8224 0.9943 3020977 ChemDiv3_001900 Clc1ccc(cc1)C(=S)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G09 compound treatment 3.176 3.1435 3.157 3.786 3.7521 4.0238 4.5 4.4656 4.5281 6.7601 0.9896 3020978 ChemDiv3_001901 CCCCn1c(nc(=S)c2CCCCc21)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G10 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.0388 0.0936 1183988 ChemDiv3_001902 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G11 compound treatment -0.312 -0.34448 -0.6975 -0.357 -0.39095 -0.9621 -0.214 -0.24837 -0.6595 -1.339 -0.9852 3020979 ChemDiv3_001903 Nc1cc(O)nc(SCC(=O)c2cccs2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G12 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 -0.2 -0.23437 -0.6223 -0.5634 -0.818 1644588 ChemDiv3_001904 CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G13 compound treatment 1.176 1.1435 2.1357 0.091 0.057054 0.1404 0.333 0.29863 0.7929 1.7719 0.7763 3118334 ChemDiv3_001905 C/N=C(\c1ccc(C)cc1)/n2c(=S)nc(c3ccc(C)cc3)n(C)c2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G14 compound treatment -0.176 -0.20848 -0.4222 -0.286 -0.31995 -0.7874 -0.091 -0.12537 -0.3329 -0.8905 -0.934 3020980 ChemDiv3_001906 CCC(=O)NC(Nc1cccnc1Cl)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G15 compound treatment -1.13 -1.1625 -2.3539 -1.303 -1.3369 -3.2903 -1.444 -1.4784 -3.9254 -5.525 -0.9801 1404360 ChemDiv3_001907 Cc1sc(NC(=O)C(Cc2ccccc2)Cc3ccccc3)c(C#N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G16 compound treatment 0.0 -0.032478 -0.0658 0.385 0.35105 0.864 0.077 0.042626 0.1132 0.5262 0.6022 1312332 ChemDiv3_001908 Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G17 compound treatment 0.417 0.38452 0.7786 0.833 0.79905 1.9665 0.467 0.43263 1.1487 2.2481 0.934 3118335 ChemDiv3_001909 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G18 compound treatment 1.0 0.96752 1.9592 1.438 1.4041 2.859 0.375 0.34063 0.9044 3.3039 0.9224 1265569 ChemDiv3_001910 CC1(C)C(C(=O)N2CCN(CC2)c3ccc(Cl)cc3)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G19 compound treatment 1.077 1.0445 2.0398 0.462 0.42805 1.0535 0.846 0.81163 2.1551 3.0301 0.9623 1567377 ChemDiv3_001911 COc1ccc(CNC2C3CC4CC(C3)CC2C4)c(OC)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G20 compound treatment 1.043 1.0105 2.0049 1.313 1.2791 2.7387 1.118 1.0836 2.7234 4.3111 0.9907 1616500 ChemDiv3_001912 CC(C)OC(=O)CSC1=C(C#N)C(CC(=O)N1)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G21 compound treatment 0.778 0.74552 1.5096 1.462 1.4281 2.8808 1.167 1.1326 2.7849 4.1427 0.9675 1342244 ChemDiv3_001913 O=C(CN1C(=O)c2ccccc2C1=O)N3c4ccccc4Sc5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G22 compound treatment 0.067 0.034522 0.0699 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.17 -0.5737 3020981 ChemDiv3_001914 Cc1ccc(cc1)c2nc(no2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G23 mock treatment -0.118 -0.15048 -0.3047 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 -0.176 -0.5318 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 G24 mock treatment 0.15 0.11752 0.238 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.3645 0.6756 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H01 compound treatment -0.219 -0.25148 -0.5092 0.625 0.59105 1.4546 -0.077 -0.11137 -0.2957 0.3751 0.239 1224823 ChemDiv3_001915 CC(Oc1ccc(Cl)c(C)c1)C(=O)Nc2sc3CCCCCCc3c2C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H02 compound treatment 0.6 0.56752 1.1492 1.5 1.4661 2.9146 0.545 0.51063 1.3558 3.129 0.9166 1608454 ChemDiv3_001916 O=C1OC(Oc2cccc3cccnc23)(c4ccccc14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H03 compound treatment 0.143 0.11052 0.2238 0.583 0.54905 1.3512 0.455 0.42063 1.1169 1.5542 0.8794 3020982 ChemDiv3_001917 CCc1n[nH]c2OC(=C(C#N)C(c12)c3cccc(OC(=O)N4CCOCC4)c3)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H04 compound treatment -0.214 -0.24648 -0.4991 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -0.9267 -0.9983 1208340 ChemDiv3_001918 N(c1ccc2ccccc2c1)c3ncnc4[nH]ncc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H05 compound treatment 0.667 0.63452 1.2849 0.786 0.75205 1.8508 0.818 0.78363 2.0807 3.0117 0.982 3118467 ChemDiv3_001919 Clc1ccccc1OCCNC(=O)CC2c3ccccc3Oc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H06 compound treatment 1.222 1.1895 2.1776 1.6 1.5661 2.9991 0.813 0.77863 2.0674 4.1824 0.9855 1533326 ChemDiv3_001920 OC(=O)c1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H07 compound treatment 0.647 0.61452 1.2444 0.462 0.42805 1.0535 0.786 0.75163 1.9957 2.4789 0.9619 3118468 ChemDiv3_001921 COC(=O)CN1C(=O)/C(=C\c2ccc(O)cc2)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H08 compound treatment -0.13 -0.16248 -0.329 0.0 -0.033946 -0.0835 -0.062 -0.096374 -0.2559 -0.3859 -0.9079 3118469 ChemDiv3_001922 CC(C)CCOc1ccc(/C=N/c2nc3ccccc3n2CC=C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H09 compound treatment 0.318 0.28552 0.5782 -0.125 -0.15895 -0.3912 0.0 -0.034374 -0.0913 0.0553 0.0785 1416640 ChemDiv3_001923 CCOn1c(=O)c(=O)n(OC)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H10 compound treatment -0.455 -0.48748 -0.9871 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.6708 -0.6743 3020983 ChemDiv3_001924 O=C1C(=CNCCN2CCOCC2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H11 compound treatment -0.955 -0.98748 -1.9996 -0.167 -0.20095 -0.4945 -0.529 -0.56337 -1.4959 -2.3036 -0.9049 3118470 ChemDiv3_001925 C(Nc1ccccc1)C2OCc3ccccc3CO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H12 compound treatment 0.111 0.078522 0.159 0.278 0.24405 0.6006 0.4 0.36563 0.9708 0.9991 0.8668 1432963 ChemDiv3_001926 COc1ccc(cc1)c2nnc(Nc3ccc(Cl)cc3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H13 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.0144 0.0706 3020985 ChemDiv3_001927 Oc1ccc(/C=N/CC2OCCc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H14 compound treatment 0.353 0.32052 0.649 0.333 0.29905 0.736 0.182 0.14763 0.392 1.026 0.9709 1651658 ChemDiv3_001928 CS(=O)(=O)N(CC(=O)NCc1ccco1)c2ccccc2Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H15 compound treatment 1.313 1.2805 2.256 0.846 0.81205 1.9985 1.0 0.96563 2.564 3.9366 0.9949 3020986 ChemDiv3_001929 CC(=O)/N=C(/Nc1cc(C)cc(C)c1)\Nc2nc(C)cc(C)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H16 compound treatment 2.333 2.3005 2.8621 1.727 1.6931 3.0983 2.727 2.6926 3.9503 5.7219 0.9901 3118471 ChemDiv3_001930 CCOc1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H17 compound treatment 1.6 1.5675 2.4699 2.5 2.4661 3.5595 2.417 2.3826 3.7961 5.6728 0.9848 1104705 ChemDiv3_001931 OC(=O)c1ccc2[n+]([O-])onc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H18 compound treatment 0.0 -0.032478 -0.0658 0.913 0.87905 2.1634 0.667 0.63263 1.6798 2.1809 0.796 1710057 ChemDiv3_001932 COc1ccc(OC)c2-c3nnc(c4ccc(Cl)cc4)n3C(C)(C)Cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H19 compound treatment 3.733 3.7005 3.3 2.214 2.1801 3.4122 2.769 2.7346 3.9695 6.1671 0.9966 1559608 ChemDiv3_001933 CCOC(=O)c1c(C)sc2c3CCCCc3[nH]c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H20 compound treatment -0.684 -0.71648 -1.4508 -0.375 -0.40895 -1.0064 -0.267 -0.30137 -0.8002 -1.8807 -0.9701 1736634 ChemDiv3_001934 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H21 compound treatment -0.364 -0.39648 -0.8028 0.118 0.084054 0.2069 0.0 -0.034374 -0.0913 -0.3968 -0.4757 1604867 ChemDiv3_001935 O=c1cc(Nc2ccccc2)cc[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H22 compound treatment 0.034 0.0015225 0.0031 0.059 0.025054 0.0617 0.0 -0.034374 -0.0913 -0.0153 -0.139 1199255 ChemDiv3_001936 CC(C)OC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccco3)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H23 mock treatment 0.1 0.067522 0.1367 -0.067 -0.10095 -0.2484 0.063 0.028626 0.076 -0.0206 -0.0702 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 H24 mock treatment 0.261 0.22852 0.4627 0.125 0.091054 0.2241 0.0 -0.034374 -0.0913 0.3438 0.6585 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I01 compound treatment -0.437 -0.46948 -0.9507 -0.545 -0.57895 -1.4248 -0.071 -0.10537 -0.2798 -1.533 -0.8833 3020987 ChemDiv3_001937 CCN(CC)c1ccc(cc1)C(=O)/N=c/2\sc3c(ccc4ccccc34)n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I02 compound treatment -0.235 -0.26748 -0.5416 -0.692 -0.72595 -1.7866 -0.471 -0.50537 -1.3419 -2.1189 -0.9216 3118472 ChemDiv3_001938 COc1ccccc1C(=O)/N=C(\N)/Nc2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I03 compound treatment -0.778 -0.81048 -1.6412 -0.462 -0.49595 -1.2205 -0.077 -0.11137 -0.2957 -1.8229 -0.8821 1156027 ChemDiv3_001939 CC1CCN(CC(O)COc2ccc(C)cc2C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I04 compound treatment -0.269 -0.30148 -0.6105 -0.818 -0.85195 -2.0967 -0.75 -0.78437 -2.0827 -2.7654 -0.9164 3020988 ChemDiv3_001940 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I05 compound treatment -0.156 -0.18848 -0.3817 -0.5 -0.53395 -1.3141 -0.312 -0.34637 -0.9197 -1.51 -0.9159 1061384 ChemDiv3_001941 CCOC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I06 compound treatment -0.222 -0.25448 -0.5153 -0.2 -0.23395 -0.5758 -0.214 -0.24837 -0.6595 -1.0107 -0.9949 1323512 ChemDiv3_001942 O=C(NC(Cc1ccccc1)C(=O)OCc2cnc(o2)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I07 compound treatment 1.214 1.1815 2.1704 0.429 0.39505 0.9722 0.615 0.58063 1.5417 2.7045 0.9542 3020989 ChemDiv3_001943 CC1(C)C/C(=N\O)/c2c(C1)nc(c3[nH]c4ccccc4c23)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I08 compound treatment 1.154 1.1215 2.1151 1.455 1.4211 2.8745 1.714 1.6796 3.3314 4.8041 0.984 3020990 ChemDiv3_001944 Oc1ccc(cc1)C(=S)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I09 compound treatment 1.071 1.0385 2.0337 0.25 0.21605 0.5317 0.786 0.75163 1.9957 2.6334 0.9085 3118473 ChemDiv3_001945 CCN(CC)c1ccc(/C=N/CCc2ccccc2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I10 compound treatment -0.154 -0.18648 -0.3776 0.417 0.38305 0.9427 -0.071 -0.10537 -0.2798 0.1647 0.1564 1727202 ChemDiv3_001946 CCOC(=O)CSc1nc2CCCCc2cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I11 compound treatment -0.111 -0.14348 -0.2905 -0.163 -0.19695 -0.4847 -0.111 -0.14537 -0.386 -0.6704 -0.9797 1682537 ChemDiv3_001947 Cc1ccc(cc1)S(=O)(=O)N2N=C(CC2c3ccc(Cl)cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I12 compound treatment 0.929 0.89652 1.8154 2.167 2.1331 3.3857 2.462 2.4276 3.82 5.2083 0.9614 1023355 ChemDiv3_001948 O=C1NC(=S)NC(=O)C1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I13 compound treatment -0.421 -0.45348 -0.9183 -0.455 -0.48895 -1.2033 -0.143 -0.17737 -0.471 -1.4968 -0.9442 3118474 ChemDiv3_001949 O/N=C(/CC1(O)C(=O)Nc2ccccc21)\c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I14 compound treatment -0.316 -0.34848 -0.7056 -1.0 -1.0339 -2.5446 -0.937 -0.97137 -2.5792 -3.3656 -0.9118 1292612 ChemDiv3_001950 CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I15 compound treatment -0.05 -0.082478 -0.167 0.385 0.35105 0.864 0.429 0.39463 1.0478 1.0073 0.7362 1268842 ChemDiv3_001951 COc1ccc(CN(CCC(c2ccc3OCOc3c2)c4ccccc4OC)C(=O)c5ccco5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I16 compound treatment 1.271 1.2385 2.2205 3.0 2.9661 3.7714 1.636 1.6016 3.2662 5.3452 0.9788 3021034 ChemDiv3_001952 COC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I17 compound treatment 0.147 0.11452 0.2319 0.333 0.29905 0.736 -0.316 -0.35037 -0.9303 0.0217 0.0179 3118475 ChemDiv3_001953 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I18 compound treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 -0.285 -0.2242 1441672 ChemDiv3_001954 O=C(NC1CCCCCC1)c2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I19 compound treatment 2.067 2.0345 2.7394 1.071 1.0371 2.4682 1.5 1.4656 3.1436 4.8216 0.9951 1243149 ChemDiv3_001955 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I20 compound treatment 4.077 4.0445 3.3744 3.909 3.8751 4.0568 5.231 5.1966 4.6806 6.9927 0.9914 3021035 ChemDiv3_001956 Cn1cccc1/C=C/2\C(=O)NC(=S)N(C2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I21 compound treatment 1.0 0.96752 1.9592 -0.375 -0.40895 -1.0064 1.231 1.1966 2.8614 2.2021 0.6098 3118476 ChemDiv3_001957 FC(F)(F)c1ccc2Sc3ccccc3N(c2c1)S(=O)(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I22 compound treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.6065 0.7431 1013814 ChemDiv3_001958 O=C(N1CN(CN(C1)C(=O)c2ccccc2)C(=O)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I23 mock treatment 0.222 0.18952 0.3838 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.0982 -0.1615 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 I24 mock treatment 0.071 0.038522 0.078 0.167 0.13305 0.3275 0.071 0.036626 0.0973 0.2902 0.8284 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J01 compound treatment 1.167 1.1345 2.1273 0.182 0.14805 0.3644 0.417 0.38263 1.016 2.0252 0.849 3021036 ChemDiv3_001959 CCC(C)NC=C1C(=O)NC(=O)NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J02 compound treatment 0.895 0.86252 1.7465 1.0 0.96605 2.3775 0.667 0.63263 1.6798 3.3508 0.9871 3118477 ChemDiv3_001960 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J03 compound treatment 0.733 0.70052 1.4185 1.273 1.2391 2.6976 0.25 0.21563 0.5725 2.707 0.8729 3021037 ChemDiv3_001961 COc1ccc(cc1OC)/C(=C/c2ccc3OCOc3c2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J04 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.2475 0.6609 1193383 ChemDiv3_001962 Cc1cccc(c1)n2ncc3c(Nc4ccc(cc4)c5ccccc5)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J05 compound treatment 0.88 0.84752 1.7162 1.545 1.5111 2.9533 2.143 2.1086 3.6373 4.7959 0.9612 3118478 ChemDiv3_001963 CC1(C)CC(=C(C2C3=C(CC(C)(C)CC3=O)Oc4ccc(Br)cc24)C(=O)C1)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J06 compound treatment -0.121 -0.15348 -0.3108 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.4674 0.5123 1079134 ChemDiv3_001964 OC1(CC(=O)CC2(O)C(=O)Nc3ccccc32)C(=O)Nc4ccccc41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J07 compound treatment 1.077 1.0445 2.0398 1.909 1.8751 3.2267 2.846 2.8116 4.0036 5.3521 0.9675 3021006 ChemDiv3_001965 COC(=O)CN1C(=O)/C(=C/c2ccc(cc2)N(C)C)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J08 compound treatment 2.467 2.4345 2.9174 2.083 2.0491 3.3366 1.583 1.5486 3.2198 5.4697 0.9984 3021008 ChemDiv3_001966 COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J09 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.1677 0.3707 3118479 ChemDiv3_001967 CC1(C)NC(=[N+]([O-])C1(C)O)C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J10 compound treatment 0.714 0.68152 1.38 3.0 2.9661 3.7714 0.75 0.71563 1.9002 4.0712 0.9164 3118608 ChemDiv3_001968 O=C1C(=CNCCc2c[nH]c3ccccc23)C(=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J11 compound treatment 0.313 0.28052 0.568 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.6992 0.7551 3021012 ChemDiv3_001969 CCN(CC)c1nc(Cl)nc(n1)N(C)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J12 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.538 0.50363 1.3372 0.6075 0.4484 1214793 ChemDiv3_001970 Cc1ccccc1Nc2nnc(c3ccc(cc3)C(=O)NCCO)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J13 compound treatment 0.429 0.39652 0.8029 -0.364 -0.39795 -0.9794 0.267 0.23263 0.6177 0.2548 0.1808 1120090 ChemDiv3_001971 CCc1ccc(NC2=CC(=O)CC(C2)c3ccco3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J14 compound treatment -0.421 -0.45348 -0.9183 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.8343 -0.8176 1659923 ChemDiv3_001972 O=C(NCc1ccccc1)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J15 compound treatment 0.688 0.65552 1.3274 0.545 0.51105 1.2577 0.385 0.35063 0.931 2.03 0.9893 1418748 ChemDiv3_001973 CC(=O)NC(c1ccccc1)c2ccc3cccnc3c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J16 compound treatment 0.292 0.25952 0.5255 0.3 0.26605 0.6548 0.25 0.21563 0.5725 1.012 0.9958 1553968 ChemDiv3_001974 COc1cc(OC)cc(c1)C(=O)Nc2cccc3nsnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J17 compound treatment 1.763 1.7305 2.5733 3.0 2.9661 3.7714 4.714 4.6796 4.5762 6.3052 0.9754 1597222 ChemDiv3_001975 CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J18 compound treatment 0.095 0.062522 0.1266 0.364 0.33005 0.8123 0.862 0.82763 2.1975 1.8108 0.7718 1631516 ChemDiv3_001976 COC(=O)Cn1c(SCc2ccccc2)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J19 compound treatment 0.846 0.81352 1.6473 0.75 0.71605 1.7622 0.769 0.73463 1.9506 3.0947 0.9976 1261544 ChemDiv3_001977 CCn1c2C(=O)CCCc2c3cc(ccc13)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J20 compound treatment -0.143 -0.17548 -0.3553 0.643 0.60905 1.4989 -0.154 -0.18837 -0.5002 0.3715 0.2294 1370635 ChemDiv3_001978 O=C(Oc1ccc2cc(c3nc4ccccc4s3)c(=O)oc2c1)c5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J21 compound treatment -0.769 -0.80148 -1.6229 -0.462 -0.49595 -1.2205 -0.643 -0.67737 -1.7986 -2.6801 -0.988 1921265 ChemDiv3_001979 CC(=O)n1c(C)c(c2ccccc2)c3cc(Cl)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J22 compound treatment 6.857 6.8245 3.761 5.385 5.3511 4.3648 6.333 6.2986 4.8601 7.4974 0.9947 1050374 ChemDiv3_001980 O=C1NC(=S)NC(=O)C1=Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J23 mock treatment 0.133 0.10052 0.2036 0.231 0.19705 0.485 0.385 0.35063 0.931 0.935 0.8744 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 J24 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.692 0.65763 1.7462 1.0003 0.5717 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K01 compound treatment 0.294 0.26152 0.5296 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.3341 0.6016 1285843 ChemDiv3_001981 COC(=O)c1sc2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K02 compound treatment 1.118 1.0855 2.0805 0.059 0.025054 0.0617 0.583 0.54863 1.4567 2.0778 0.8179 1506924 ChemDiv3_001982 COc1ccc(OCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K03 compound treatment -0.857 -0.88948 -1.8011 -0.937 -0.97095 -2.3895 -0.875 -0.90937 -2.4146 -3.8136 -0.9918 1117809 ChemDiv3_001983 CC1CCCC(C)N1CC(O)COc2ccc(C)cc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K04 compound treatment 0.4 0.36752 0.7442 1.167 1.1331 2.5822 0.4 0.36563 0.9708 2.481 0.8683 3118609 ChemDiv3_001984 COc1ccc(/C=C/C(=O)N2c3ccccc3Sc4ccccc24)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K05 compound treatment 0.095 0.062522 0.1266 0.455 0.42105 1.0362 0.2 0.16563 0.4398 0.9253 0.8168 1720319 ChemDiv3_001985 CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K06 compound treatment 1.857 1.8245 2.6281 3.267 3.2331 3.8663 1.067 1.0326 2.6566 5.2833 0.9826 1677632 ChemDiv3_001986 O=C(Oc1ccc(cc1)C(=S)N2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K07 compound treatment 3.308 3.2755 3.1938 3.417 3.3831 3.9152 3.846 3.8116 4.3584 6.6207 0.9922 1191436 ChemDiv3_001987 O=C(CCN1C(=O)c2ccccc2C1=O)N(C3CCCCC3)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K08 compound treatment 2.16 2.1275 2.7844 1.842 1.8081 3.1812 2.048 2.0136 3.5762 5.5089 0.9949 3021061 ChemDiv3_001988 O=C(Oc1ccccc1)c2ccc(=O)oc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K09 compound treatment 0.895 0.86252 1.7465 0.643 0.60905 1.4989 0.538 0.50363 1.3372 2.6458 0.994 1177858 ChemDiv3_001989 O=S(=O)(N(Cc1ccccc1)Cc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K10 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.4865 0.7035 1319852 ChemDiv3_001990 CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K11 compound treatment 0.211 0.17852 0.3615 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 0.0126 0.0281 1184848 ChemDiv3_001991 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)N2CCOCCOCCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K12 compound treatment -0.263 -0.29548 -0.5983 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.3375 -0.5516 1733832 ChemDiv3_001992 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc3c(c2)oc4ccccc43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K13 compound treatment 0.125 0.092522 0.1874 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -0.5304 -0.659 3021100 ChemDiv3_001993 C1CC(SC(C1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K14 compound treatment 1.588 1.5555 2.4619 1.722 1.6881 3.0945 1.25 1.2156 2.8834 4.8727 0.9957 3118610 ChemDiv3_001994 Cc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K15 compound treatment 0.667 0.63452 1.2849 0.2 0.16605 0.4087 0.25 0.21563 0.5725 1.3083 0.8932 1633163 ChemDiv3_001995 O=C(NN1C(=O)C2C3CC(C=C3)C2C1=O)c4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K16 compound treatment 0.038 0.0055225 0.0112 -0.071 -0.10495 -0.2583 -0.187 -0.22137 -0.5878 -0.482 -0.7507 1547041 ChemDiv3_001996 OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K17 compound treatment 0.105 0.072522 0.1469 0.545 0.51105 1.2577 0.538 0.50363 1.3372 1.583 0.8596 1254558 ChemDiv3_001997 CCn1c2ccccc2c3cc(CN4CCN(CC4)C(=O)c5c(OC)cccc5OC)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K18 compound treatment 0.071 0.038522 0.078 -0.062 -0.095946 -0.2361 0.0 -0.034374 -0.0913 -0.144 -0.5436 3021103 ChemDiv3_001998 N#Cc1ccc(CSc2nc3ccccc3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K19 compound treatment 1.462 1.4295 2.3727 1.417 1.3831 2.8396 1.308 1.2736 2.9483 4.7115 0.9958 1375332 ChemDiv3_001999 COc1ccccc1C(=O)Nc2cccc(c2)c3csc(n3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K20 compound treatment 7.3 7.2675 3.8016 6.067 6.0331 4.4689 7.25 7.2156 4.9779 7.649 0.9941 3118611 ChemDiv3_002000 O=C/1NC(=S)N(C(=O)\C1=C\C=C\c2ccco2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K21 compound treatment 0.842 0.80952 1.6392 0.462 0.42805 1.0535 0.5 0.46563 1.2364 2.2684 0.983 1417257 ChemDiv3_002001 O=C(CSc1nc2ccccc2s1)n3c4ccccc4c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K22 compound treatment -0.3 -0.33248 -0.6732 -0.071 -0.10495 -0.2583 -0.154 -0.18837 -0.5002 -0.8266 -0.9419 1162359 ChemDiv3_002002 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4cccc(Cl)c4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K23 mock treatment -0.6 -0.63248 -1.2807 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 -0.461 -0.3278 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 K24 mock treatment 0.368 0.33552 0.6794 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.4945 0.6717 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L01 compound treatment 0.941 0.90852 1.8397 0.545 0.51105 1.2577 0.636 0.60163 1.5975 2.7106 0.9886 3118612 ChemDiv3_002003 Cc1ccccc1N2C(=O)NC(=O)/C(=C\Nc3nccs3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L02 compound treatment 0.944 0.91152 1.8458 0.917 0.88305 2.1732 0.917 0.88263 2.3436 3.6734 0.9953 3021107 ChemDiv3_002004 CCOC(=O)C(C1CCCCC1)C(=O)Nc2cccc(c2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L03 compound treatment 1.188 1.1555 2.1468 1.0 0.96605 2.3775 1.091 1.0566 2.6884 4.1642 0.9958 3118613 ChemDiv3_002005 Cc1cc(nc(SCC(=O)NCc2cccc(c2)C(F)(F)F)n1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L04 compound treatment -0.333 -0.36548 -0.7401 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.797 -0.9184 1175222 ChemDiv3_002006 C(c1ccccc1)n2ncc3c(Nc4ccc5ccccc5c4)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L05 compound treatment 0.8 0.76752 1.5542 1.467 1.4331 2.8853 1.167 1.1326 2.7849 4.171 0.9698 1331687 ChemDiv3_002007 CC1(C)CC(=O)C2=C(C1)c3c(NC2C4CCC=CC4)ccc5ncccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L06 compound treatment 0.667 0.63452 1.2849 -0.044 -0.077946 -0.1918 0.6 0.56563 1.5019 1.4982 0.7545 1043898 ChemDiv3_002008 CN(C)Cc1ccc(O)c(CN(C)C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L07 compound treatment 0.579 0.54652 1.1067 0.059 0.025054 0.0617 0.538 0.50363 1.3372 1.4466 0.8329 3118614 ChemDiv3_002009 COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L08 compound treatment 0.5 0.46752 0.9467 0.75 0.71605 1.7622 0.267 0.23263 0.6177 1.9206 0.9174 3021145 ChemDiv3_002010 CN(C)c1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L09 compound treatment 0.19 0.15752 0.319 0.188 0.15405 0.3791 -0.125 -0.15937 -0.4232 0.1587 0.2436 3118615 ChemDiv3_002011 CC12CCCCC2(O)[N+](=C(N1)C(=O)c3ccccc3)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L10 compound treatment 0.545 0.51252 1.0378 0.176 0.14205 0.3496 0.059 0.024626 0.0654 0.8388 0.7646 3021148 ChemDiv3_002012 Cc1ccsc1/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L11 compound treatment 0.389 0.35652 0.7219 1.071 1.0371 2.4682 0.429 0.39463 1.0478 2.4468 0.8811 1334871 ChemDiv3_002013 CCOC(=O)CSc1nc(NC#N)nc(n1)N(CC)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L12 compound treatment 0.4 0.36752 0.7442 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 0.8019 0.7632 1265403 ChemDiv3_002014 COc1ccc(cc1OC)C(=O)c2nc3ccccc3n2C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L13 compound treatment 1.0 0.96752 1.9592 0.769 0.73505 1.809 1.0 0.96563 2.564 3.6559 0.9883 1205179 ChemDiv3_002015 O=C1CC(CC(=C1)NCCc2ccccc2)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L14 compound treatment 0.55 0.51752 1.0479 0.769 0.73505 1.809 0.667 0.63263 1.6798 2.6193 0.9767 3021152 ChemDiv3_002016 O=C1OC(OC(=O)C1=C/C=C/c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L15 compound treatment -0.267 -0.29948 -0.6064 -0.538 -0.57195 -1.4076 -0.091 -0.12537 -0.3329 -1.355 -0.8639 1493360 ChemDiv3_002017 CCC(=O)NC(c1ccco1)c2c(OC(=O)C)ccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L16 compound treatment 0.813 0.78052 1.5805 0.909 0.87505 2.1535 0.583 0.54863 1.4567 2.9969 0.985 1179677 ChemDiv3_002018 CC(C)(C)c1ccc(OCC(=O)Nc2cccc3nsnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L17 compound treatment 0.885 0.85252 1.7263 1.625 1.5911 3.0193 1.417 1.3826 3.0627 4.5081 0.9728 3118616 ChemDiv3_002019 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)NC3=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L18 compound treatment 0.0 -0.032478 -0.0658 0.765 0.73105 1.7992 0.188 0.15363 0.4079 1.2363 0.6697 1728260 ChemDiv3_002020 O=C1c2ccccc2-c3nc(cc4cccc1c34)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L19 compound treatment 3.81 3.7775 3.3174 2.75 2.7161 3.6718 3.125 3.0906 4.1178 6.4127 0.9961 1780366 ChemDiv3_002021 CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L20 compound treatment -0.143 -0.17548 -0.3553 -0.333 -0.36695 -0.9031 -0.115 -0.14937 -0.3966 -0.9555 -0.9114 1567440 ChemDiv3_002022 CCOC(=O)COc1cc2oc(C)c(c3nc4ccccc4s3)c(=O)c2cc1CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L21 compound treatment 0.286 0.25352 0.5134 0.125 0.091054 0.2241 -0.176 -0.21037 -0.5586 0.1033 0.1305 1579324 ChemDiv3_002023 COC(=O)c1c(N)c(C#N)c2CCCn12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L22 compound treatment 0.5 0.46752 0.9467 0.647 0.61305 1.5088 0.188 0.15363 0.4079 1.6532 0.9047 3118756 ChemDiv3_002024 Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L23 mock treatment -0.324 -0.35648 -0.7218 -0.321 -0.35495 -0.8735 0.111 0.076626 0.2035 -0.8036 -0.698 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 L24 mock treatment 0.167 0.13452 0.2724 0.063 0.029054 0.0715 0.267 0.23263 0.6177 0.5552 0.8178 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M01 compound treatment 0.944 0.91152 1.8458 0.583 0.54905 1.3512 0.6 0.56563 1.5019 2.7129 0.9914 1553903 ChemDiv3_002025 COC(=O)c1ccc(cc1)C(=O)NC(=S)Nc2nc3CCCCc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M02 compound treatment 0.7 0.66752 1.3517 -0.067 -0.10095 -0.2484 1.2 1.1656 2.8249 2.2679 0.7219 1287477 ChemDiv3_002026 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2c3ccccc3CCc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M03 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 -0.286 -0.32037 -0.8507 -0.1042 -0.0925 1572495 ChemDiv3_002027 Cc1cc(OCC(O)CNC(C)(C)C)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M04 compound treatment -0.065 -0.097478 -0.1974 -0.333 -0.36695 -0.9031 -0.5 -0.53437 -1.4189 -1.4545 -0.8589 3021223 ChemDiv3_002028 Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4ccccc4n3)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M05 compound treatment 0.296 0.26352 0.5336 0.091 0.057054 0.1404 -0.118 -0.15237 -0.4046 0.1556 0.2274 3118757 ChemDiv3_002029 CCN(CC)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M06 compound treatment 0.944 0.91152 1.8458 1.438 1.4041 2.859 1.846 1.8116 3.4344 4.6991 0.9719 1719295 ChemDiv3_002030 O=C(Oc1ccccc1C(=S)N2CCOCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M07 compound treatment 3.188 3.1555 3.1605 1.7 1.6661 3.0779 1.867 1.8326 3.4499 5.5936 0.9988 1588037 ChemDiv3_002031 COc1ccc(cc1)n2c(SCC(=O)c3ccc(Cl)cc3)nc4ccccc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M08 compound treatment -0.231 -0.26348 -0.5335 -0.091 -0.12495 -0.3075 -0.231 -0.26537 -0.7046 -0.8924 -0.9536 1217270 ChemDiv3_002032 CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M09 compound treatment 0.412 0.37952 0.7685 0.222 0.18805 0.4628 0.214 0.17963 0.477 0.9863 0.9707 1402210 ChemDiv3_002033 COc1ccc(cc1)c2cc3ccccc3n2CC(O)CN(CC=C)CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M10 compound treatment -0.333 -0.36548 -0.7401 0.083 0.049054 0.1207 0.067 0.032626 0.0866 -0.3076 -0.4075 1306235 ChemDiv3_002034 CC(=O)Nc1cc2nc(N)sc2cc1NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M11 compound treatment 1.167 1.1345 2.1273 1.462 1.4281 2.8808 0.846 0.81163 2.1551 4.1357 0.9895 3118758 ChemDiv3_002035 COc1ccc(/C=N/c2nc3ccccc3n2CCN4CCCCC4)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M12 compound treatment 0.154 0.12152 0.2461 0.25 0.21605 0.5317 -0.077 -0.11137 -0.2957 0.2783 0.4241 3021285 ChemDiv3_002036 CCOC(=O)c1sc(c(C#N)c1C)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M13 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.067 0.032626 0.0866 0.2011 0.5828 1367535 ChemDiv3_002037 Brc1ccc(cc1)C(=O)NCC2OCCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M14 compound treatment 0.941 0.90852 1.8397 0.313 0.27905 0.6868 1.214 1.1796 2.8415 3.0992 0.8973 3118759 ChemDiv3_002038 CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M15 compound treatment 2.467 2.4345 2.9174 2.167 2.1331 3.3857 3.0 2.9656 4.0684 5.988 0.9908 1234318 ChemDiv3_002039 CCOC(=O)c1c(NC(=S)NCC=C)sc2CCCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M16 compound treatment 0.871 0.83852 1.6979 0.75 0.71605 1.7622 0.741 0.70663 1.8763 3.081 0.9991 1416446 ChemDiv3_002040 O=C1C2C3CC(C=C3)C2C(=O)N1CN4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M17 compound treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.316 0.7202 1311577 ChemDiv3_002041 O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M18 compound treatment 0.474 0.44152 0.8941 0.0 -0.033946 -0.0835 -0.385 -0.41937 -1.1135 -0.175 -0.1223 3118760 ChemDiv3_002042 COC(=O)/C(=C/c1c[nH]c2ccccc12)/NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M19 compound treatment 1.2 1.1675 2.1578 0.889 0.85505 2.1043 0.75 0.71563 1.9002 3.5578 0.9985 1397577 ChemDiv3_002043 Nc1c(nc2ccccn12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M20 compound treatment 7.0 6.9675 3.7745 4.4 4.3661 4.1754 8.75 8.7156 5.1297 7.5515 0.9916 3021354 ChemDiv3_002044 CCN1C(=O)/C(=C/C=C/c2ccco2)/C(=O)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M21 compound treatment -0.353 -0.38548 -0.7806 -0.133 -0.16695 -0.4109 -0.462 -0.49637 -1.318 -1.4488 -0.9135 1484277 ChemDiv3_002045 O=C(C1CC1)N2c3ccccc3CCc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M22 compound treatment -0.154 -0.18648 -0.3776 -0.364 -0.39795 -0.9794 -0.917 -0.95137 -2.5261 -2.2419 -0.8196 3118761 ChemDiv3_002046 Cc1cccc2c1nc3s/c(=C/c4c[nH]nc4c5ccccc5)/c(=O)n32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M23 mock treatment 0.417 0.38452 0.7786 0.2 0.16605 0.4087 0.364 0.32963 0.8752 1.1908 0.9598 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 M24 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.1 -0.13437 -0.3568 -0.1629 -0.4187 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N01 compound treatment 0.632 0.59952 1.214 1.091 1.0571 2.4928 1.077 1.0426 2.6699 3.6816 0.9565 3021358 ChemDiv3_002047 Fc1ccccc1N2C(=O)NC(=O)/C(=C\NCCC3=CCCCC3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N02 compound treatment 0.3 0.26752 0.5417 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.5159 0.731 1546469 ChemDiv3_002048 OC(=O)c1ccccc1C(=O)OCCN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N03 compound treatment -0.067 -0.099478 -0.2014 0.9 0.86605 2.1314 -0.333 -0.36737 -0.9755 0.5511 0.2342 3021361 ChemDiv3_002049 Cn1cnnc1SCC(=O)NCc2cccc(c2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N04 compound treatment 5.619 5.5865 3.6233 5.455 5.4211 4.3763 5.333 5.2986 4.6994 7.3318 0.9944 1201390 ChemDiv3_002050 CC1C(NC(C(C)C1=O)c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N05 compound treatment 0.588 0.55552 1.1249 0.455 0.42105 1.0362 0.769 0.73463 1.9506 2.3739 0.9577 1193866 ChemDiv3_002051 OC(=O)c1c2CCCCc2nc3ccc(Br)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N06 compound treatment 0.483 0.45052 0.9123 1.417 1.3831 2.8396 1.379 1.3446 3.0239 3.912 0.9211 3118762 ChemDiv3_002052 CC(=O)OC1CCC2C3CCc4cc(OC(=O)C)c(Br)cc4C3CCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N07 compound treatment 3.308 3.2755 3.1938 0.0 -0.033946 -0.0835 1.231 1.1966 2.8614 3.4478 0.8039 1701950 ChemDiv3_002053 Fc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N08 compound treatment 0.4 0.36752 0.7442 0.067 0.033054 0.0813 0.143 0.10863 0.2884 0.6432 0.8017 3118763 ChemDiv3_002054 Cn1c(/N=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N09 compound treatment -0.429 -0.46148 -0.9345 -0.231 -0.26495 -0.652 -0.5 -0.53437 -1.4189 -1.7352 -0.9535 3118764 ChemDiv3_002055 Cc1ccc(cc1)C2OCC3(CO2)COC(OC3)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N10 compound treatment 1.4 1.3675 2.3257 0.692 0.65805 1.6195 1.0 0.96563 2.564 3.7581 0.9833 3021365 ChemDiv3_002056 Cc1ccc(cc1)S(=O)(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N11 compound treatment -0.812 -0.84448 -1.71 -0.615 -0.64895 -1.5971 -0.643 -0.67737 -1.7986 -2.9478 -0.9988 1540197 ChemDiv3_002057 COc1ccc2oc(C)c(C(=O)CSc3ccccc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N12 compound treatment 0.158 0.12552 0.2542 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.5179 0.8732 1543540 ChemDiv3_002058 CCCn1c(nc2ccccc12)C(O)c3ccc(cc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N13 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.2001 -0.5712 3118765 ChemDiv3_002059 CC(=O)/N=C(\N)/Nc1nc2ccccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N14 compound treatment 0.565 0.53252 1.0783 0.833 0.79905 1.9665 1.143 1.1086 2.7551 3.3486 0.9426 3021368 ChemDiv3_002060 O=C1OC(OC(=O)C1=Cc2cccs2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N15 compound treatment 0.397 0.36452 0.7381 0.281 0.24705 0.608 0.857 0.82263 2.1843 2.0383 0.8548 1445360 ChemDiv3_002061 CN1c2ccccc2C(C)(C)C31Cc4cc(NS(=O)(=O)c5ccc(Cl)cc5)ccc4O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N16 compound treatment -0.405 -0.43748 -0.8859 0.417 0.38305 0.9427 0.538 0.50363 1.3372 0.8049 0.4326 3021615 ChemDiv3_002062 COc1cc2CC(C)(C)N/C(=N\N)/c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N17 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.3872 0.7158 3118766 ChemDiv3_002063 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)N(CC=C)C3=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N18 compound treatment -1.333 -1.3655 -2.765 -1.214 -1.2479 -3.0713 -1.5 -1.5344 -4.0741 -5.7218 -0.986 1141689 ChemDiv3_002064 Nc1ccc2nc(NC(=O)C3(CC4CC5CC(C4)C3)C5)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N19 compound treatment 5.313 5.2805 3.5823 4.111 4.0771 4.108 4.143 4.1086 4.4401 7.0035 0.9962 3021663 ChemDiv3_002065 COc1ccc(/N=C/2\CCCc3ccccc3N2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N20 compound treatment 0.692 0.65952 1.3355 0.636 0.60205 1.4817 0.643 0.60863 1.616 2.5595 0.997 1293367 ChemDiv3_002066 COC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(OC)cc3)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N21 compound treatment -0.643 -0.67548 -1.3678 -0.417 -0.45095 -1.1098 -0.235 -0.26937 -0.7153 -1.8434 -0.9697 1917815 ChemDiv3_002067 Clc1ccc(CSc2cn3CCCc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N22 compound treatment 0.625 0.59252 1.1998 0.538 0.50405 1.2405 1.643 1.6086 3.2722 3.2981 0.8915 3021666 ChemDiv3_002068 CC(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N23 mock treatment 0.294 0.26152 0.5296 0.308 0.27405 0.6745 0.154 0.11963 0.3176 0.8785 0.9607 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 N24 mock treatment 0.071 0.038522 0.078 -0.083 -0.11695 -0.2878 -0.071 -0.10537 -0.2798 -0.2827 -0.6913 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O01 compound treatment -0.211 -0.24348 -0.493 -0.583 -0.61695 -1.5183 -0.125 -0.15937 -0.4232 -1.4056 -0.8511 3118767 ChemDiv3_002069 COc1cccc2s/c(=N/C(=O)c3ccccc3)/n(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O02 compound treatment 1.0 0.96752 1.9592 0.929 0.89505 2.2028 1.333 1.2986 2.9754 4.1208 0.9838 1397032 ChemDiv3_002070 Oc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O03 compound treatment 0.125 0.092522 0.1874 0.417 0.38305 0.9427 0.308 0.27363 0.7265 1.0719 0.8897 3118768 ChemDiv3_002071 COc1cc(/C=C/C(=O)O)cc(c1OC)S(=O)(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O04 compound treatment 2.88 2.8475 3.0665 1.154 1.1201 2.5673 1.077 1.0426 2.6699 4.7941 0.997 3021669 ChemDiv3_002072 O=C(/N=c/1\[nH]c(=O)c2ccccc2s1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O05 compound treatment 0.118 0.085522 0.1732 0.636 0.60205 1.4817 0.538 0.50363 1.3372 1.7275 0.8623 3118769 ChemDiv3_002073 CN(C)/C(=N/S(=O)(=O)c1cc(C)ccc1C)/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O06 compound treatment 1.286 1.2535 2.2333 1.579 1.5451 2.9818 1.308 1.2736 2.9483 4.7132 0.992 3021673 ChemDiv3_002074 COc1ccc(cc1)C(=S)N2CCC(C)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O07 compound treatment 1.071 1.0385 2.0337 1.636 1.6021 3.0281 1.083 1.0486 2.6778 4.4685 0.9875 3118916 ChemDiv3_002075 Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N2CCC(CC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O08 compound treatment 1.941 1.9085 2.6743 1.667 1.6331 3.0525 1.714 1.6796 3.3314 5.2297 0.996 3118917 ChemDiv3_002076 O=C/1N(C2=C(CCCC2)C(=O)\C1=C\Nc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O09 compound treatment -2.2 -2.2325 -4.5206 -2.5 -2.5339 -6.2362 -1.8 -1.8344 -4.8707 -9.0225 -0.9901 1215882 ChemDiv3_002077 NNC(=O)CCn1c(c(c2ccccc2)c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O10 compound treatment -0.105 -0.13748 -0.2784 0.25 0.21605 0.5317 0.143 0.10863 0.2884 0.3128 0.4697 1725909 ChemDiv3_002078 CC(=O)Nc1cc(NC(=O)C)c2nc(N)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O11 compound treatment 0.211 0.17852 0.3615 0.333 0.29905 0.736 0.118 0.083626 0.222 0.7618 0.8968 3020973 ChemDiv3_002079 COc1cc(cc(OC)c1OC)C(=O)NN2CCN(C)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O12 compound treatment 0.167 0.13452 0.2724 0.214 0.18005 0.4431 -0.267 -0.30137 -0.8002 -0.0489 -0.0512 1397238 ChemDiv3_002080 COc1cccc(c1)c2nc([nH]c2c3cccc(OC)c3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O13 compound treatment 0.882 0.84952 1.7202 0.545 0.51105 1.2577 0.364 0.32963 0.8752 2.2246 0.9657 1464925 ChemDiv3_002081 Cc1ccc(cc1)S(=O)(=O)NCC2OCCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O14 compound treatment 0.933 0.90052 1.8235 0.909 0.87505 2.1535 0.6 0.56563 1.5019 3.1633 0.9896 1524063 ChemDiv3_002082 CC1(C)CC(=O)C2=C(C1)Oc3ccccc3C2CC(=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O15 compound treatment 0.733 0.70052 1.4185 0.833 0.79905 1.9665 -0.25 -0.28437 -0.7551 1.5184 0.5979 1607555 ChemDiv3_002083 CC(C)Oc1ccc(Cc2c(O)nc(SCc3ccccc3)nc2O)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O16 compound treatment 2.55 2.5175 2.9499 2.667 2.6331 3.636 2.583 2.5486 3.8816 6.0434 0.9937 1471552 ChemDiv3_002084 Oc1ccc(NCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O17 compound treatment 0.593 0.56052 1.135 0.7 0.66605 1.6392 -0.143 -0.17737 -0.471 1.3298 0.6491 1326920 ChemDiv3_002085 Brc1ccccc1CN2CCN(CC2)C(=O)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O18 compound treatment -0.424 -0.45648 -0.9243 -0.7 -0.73395 -1.8063 -0.923 -0.95737 -2.5421 -3.0442 -0.9359 3021020 ChemDiv3_002086 Nc1ccc2oc(=O)c(cc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O19 compound treatment 3.923 3.8905 3.3422 4.2 4.1661 4.1295 5.333 5.2986 4.6994 7.027 0.9907 1185960 ChemDiv3_002087 CCCCc1nn2c(=O)cc(O)nc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O20 compound treatment 1.2 1.1675 2.1578 1.467 1.4331 2.8853 2.7 2.6656 3.9378 5.1851 0.9715 1185069 ChemDiv3_002088 CSc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O21 compound treatment 0.154 0.12152 0.2461 0.385 0.35105 0.864 0.235 0.20063 0.5327 0.9484 0.9081 3021024 ChemDiv3_002089 COc1ccc2c(C)nc(NC(=N)/N=C(\C)/c3ccccc3C(=O)O)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O22 compound treatment -0.143 -0.17548 -0.3553 0.231 0.19705 0.485 -0.083 -0.11737 -0.3117 -0.1051 -0.1552 3442330 ChemDiv3_002090 O=C1C2CC=CCC2C(=O)N1CNc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O23 mock treatment 0.467 0.43452 0.8799 0.357 0.32305 0.795 0.071 0.036626 0.0973 1.0232 0.8599 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 O24 mock treatment -0.105 -0.13748 -0.2784 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.1436 -0.4604 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P01 compound treatment 1.375 1.3425 2.3062 2.0 1.9661 3.2856 1.417 1.3826 3.0627 4.9966 0.9896 3118918 ChemDiv3_002091 CCN(CC)CCN/C=C/1\C(=O)NC(=O)N(C1=O)c2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P02 compound treatment -1.524 -1.5565 -3.1518 -1.333 -1.3669 -3.3641 -1.154 -1.1884 -3.1554 -5.5837 -0.9995 1679160 ChemDiv3_002092 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(cc2)N(CC)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P03 compound treatment 0.75 0.71752 1.4529 0.643 0.60905 1.4989 0.833 0.79863 2.1205 2.9285 0.9842 3118919 ChemDiv3_002093 Fc1ccc(CN2C(=O)c3cccc4cccc2c34)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P04 compound treatment 0.2 0.16752 0.3392 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 0.097 0.2014 3021032 ChemDiv3_002094 CCN(CC)CCSc1nc2ccccc2c(=S)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P05 compound treatment -0.394 -0.42648 -0.8636 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.9828 -0.8545 3118920 ChemDiv3_002095 Brc1cccc(/C=C/2\SC(=S)N(CC(=O)NCCc3ccccc3)C2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P06 compound treatment 0.313 0.28052 0.568 0.472 0.43805 1.0781 0.611 0.57663 1.5311 1.8344 0.9374 3118921 ChemDiv3_002096 Oc1ccccc1c2nc(no2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P07 compound treatment -1.429 -1.4615 -2.9594 -1.867 -1.9009 -4.6783 -1.0 -1.0344 -2.7465 -5.9953 -0.9702 1122737 ChemDiv3_002097 C(c1ccccc1)n2c-3c(CCc4nonc43)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P08 compound treatment 0.0 -0.032478 -0.0658 0.353 0.31905 0.7852 0.115 0.080626 0.2141 0.539 0.6601 3118922 ChemDiv3_002098 CCOc1ccc2n(C)c(S)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P09 compound treatment -0.179 -0.21148 -0.4282 -0.312 -0.34595 -0.8514 -0.059 -0.093374 -0.2479 -0.8819 -0.8956 1696348 ChemDiv3_002099 Ic1cn(Cc2ccccc2)c(=O)n(Cc3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P10 compound treatment -0.238 -0.27048 -0.5477 -0.125 -0.15895 -0.3912 -0.062 -0.096374 -0.2559 -0.6898 -0.958 3021064 ChemDiv3_002100 C=CCN1C(=O)/C(=C/2\SC(=NC2=O)N3CCCCC3)/c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P11 compound treatment -0.075 -0.10748 -0.2176 1.759 1.7251 3.122 2.778 2.7436 3.9735 3.9709 0.7851 1341945 ChemDiv3_002101 CC(=O)Oc1ccc(cc1)C(=O)N(C(=O)c2ccc(OC(=O)C)cc2)c3cc(C)ccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P12 compound treatment -0.36 -0.39248 -0.7947 1.0 0.96605 2.3775 0.357 0.32263 0.8567 1.4084 0.5316 1706099 ChemDiv3_002102 Brc1ccc(CNc2ccc3n(cnc3c2)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P13 compound treatment 0.056 0.023522 0.0476 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.4276 -0.6012 3118923 ChemDiv3_002103 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P14 compound treatment 2.739 2.7065 3.0189 -0.1 -0.13395 -0.3296 2.786 2.7516 3.9771 3.8488 0.7692 3118924 ChemDiv3_002104 Brc1cccc(c1)c2ccc(C=C3C(=O)OC(OC3=O)c4ccccc4)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P15 compound treatment 3.176 3.1435 3.157 1.737 1.7031 3.1057 1.636 1.6016 3.2662 5.5015 0.9998 1477399 ChemDiv3_002105 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1Sc3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P16 compound treatment 2.0 1.9675 2.7054 0.688 0.65405 1.6097 0.5 0.46563 1.2364 3.2051 0.9477 3118925 ChemDiv3_002106 CCOC(=O)/C(=N\O)/C1=NC2(CCCC2)Cc3cc(OC)c(OC)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P17 compound treatment 0.875 0.84252 1.706 1.818 1.7841 3.1644 0.75 0.71563 1.9002 3.909 0.9613 3021069 ChemDiv3_002107 Fc1ccccc1CNn2c(nc3ccccc3c2=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P18 compound treatment 0.667 0.63452 1.2849 0.786 0.75205 1.8508 1.2 1.1656 2.8249 3.4413 0.9524 1607792 ChemDiv3_002108 Cc1nc2ccccc2c(=O)n1NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P19 compound treatment -0.235 -0.26748 -0.5416 -0.333 -0.36695 -0.9031 -0.375 -0.40937 -1.087 -1.4617 -0.9658 3021070 ChemDiv3_002109 COc1ccc(CC/N=C\2/CCc3ccccc3N2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P20 compound treatment 0.2 0.16752 0.3392 0.727 0.69305 1.7056 0.412 0.37763 1.0027 1.7595 0.8765 1449139 ChemDiv3_002110 CCC1CCCCN1Cc2c(O)ccc3cc(c4nc5ccccc5[nH]4)c(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P21 compound treatment 0.4 0.36752 0.7442 0.143 0.10905 0.2684 0.077 0.042626 0.1132 0.65 0.8133 3118926 ChemDiv3_002111 FC(F)(F)c1cccc(CNC=C2C(=O)CC(CC2=O)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P22 compound treatment 0.773 0.74052 1.4995 0.688 0.65405 1.6097 -0.333 -0.36737 -0.9755 1.2319 0.5119 1566538 ChemDiv3_002112 Cc1c(C)c2ccccc2n1CC(O)CNC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P23 mock treatment 0.389 0.35652 0.7219 0.467 0.43305 1.0658 -0.071 -0.10537 -0.2798 0.8706 0.6609 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2006 P24 mock treatment 0.105 0.072522 0.1469 0.125 0.091054 0.2241 0.071 0.036626 0.0973 0.2703 0.9484 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A01 compound treatment -0.444 -0.47648 -0.9648 -0.211 -0.24495 -0.6028 -0.611 -0.64537 -1.7136 -1.8944 -0.921 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A02 compound treatment -0.071 -0.10348 -0.2095 0.1 0.066054 0.1626 0.571 0.53663 1.4249 0.7955 0.5489 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A03 compound treatment 2.063 2.0305 2.7374 1.333 1.2991 2.7587 2.0 1.9656 3.5441 5.2193 0.9923 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A04 compound treatment 0.514 0.48152 0.975 0.0 -0.033946 -0.0835 0.314 0.27963 0.7425 0.9434 0.768 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A05 compound treatment 1.667 1.6345 2.5138 1.308 1.2741 2.7336 1.786 1.7516 3.3886 4.9861 0.9918 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A06 compound treatment -0.412 -0.44448 -0.9 -0.8 -0.83395 -2.0524 -0.25 -0.28437 -0.7551 -2.1405 -0.9051 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A07 compound treatment 1.063 1.0305 2.0256 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.9044 0.9974 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A08 compound treatment 0.929 0.89652 1.8154 1.3 1.2661 2.7255 1.583 1.5486 3.2198 4.4806 0.9756 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A09 compound treatment 0.286 0.25352 0.5134 0.25 0.21605 0.5317 0.154 0.11963 0.3176 0.7868 0.978 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A10 compound treatment 0.533 0.50052 1.0135 0.6 0.56605 1.3931 0.563 0.52863 1.4036 2.1998 0.9899 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A11 compound treatment -0.545 -0.57748 -1.1694 -0.3 -0.33395 -0.8219 -0.4 -0.43437 -1.1534 -1.8155 -0.9885 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A12 compound treatment -0.364 -0.39648 -0.8028 -0.545 -0.57895 -1.4248 -0.222 -0.25637 -0.6807 -1.6792 -0.9479 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A13 compound treatment 0.158 0.12552 0.2542 -0.364 -0.39795 -0.9794 0.313 0.27863 0.7398 0.0084 0.0067 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A14 compound treatment -0.786 -0.81848 -1.6574 -0.6 -0.63395 -1.5602 -0.533 -0.56737 -1.5065 -2.7274 -0.9992 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A15 compound treatment -0.389 -0.42148 -0.8535 0.182 0.14805 0.3644 0.571 0.53663 1.4249 0.5403 0.3177 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A16 compound treatment -0.017 -0.049478 -0.1002 0.0 -0.033946 -0.0835 0.158 0.12363 0.3283 0.0834 0.2362 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A17 compound treatment -1.25 -1.2825 -2.5969 -1.214 -1.2479 -3.0713 -0.933 -0.96737 -2.5686 -4.7555 -0.9965 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A18 compound treatment 0.688 0.65552 1.3274 0.545 0.51105 1.2577 0.846 0.81163 2.1551 2.7367 0.9683 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A19 compound treatment 0.667 0.63452 1.2849 0.129 0.095054 0.2339 0.333 0.29863 0.7929 1.3347 0.8736 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A20 compound treatment 1.0 0.96752 1.9592 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.6344 0.9766 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A21 compound treatment 0.0 -0.032478 -0.0658 0.364 0.33005 0.8123 0.357 0.32263 0.8567 0.9256 0.7828 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A22 compound treatment -0.267 -0.29948 -0.6064 -0.273 -0.30695 -0.7554 0.889 0.85463 2.2692 0.5239 0.2123 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A23 mock treatment 0.333 0.30052 0.6085 0.182 0.14805 0.3644 0.364 0.32963 0.8752 1.067 0.9472 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 A24 mock treatment 0.182 0.14952 0.3028 0.091 0.057054 0.1404 0.222 0.18763 0.4982 0.5435 0.9064 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B01 compound treatment 0.4 0.36752 0.7442 0.1 0.066054 0.1626 0.091 0.056626 0.1504 0.6103 0.7861 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B02 compound treatment 0.556 0.52352 1.0601 0.5 0.46605 1.147 0.75 0.71563 1.9002 2.3713 0.9641 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B03 compound treatment 0.421 0.38852 0.7867 0.409 0.37505 0.923 0.143 0.10863 0.2884 1.1537 0.9254 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B04 compound treatment -0.455 -0.48748 -0.9871 0.182 0.14805 0.3644 0.091 0.056626 0.1504 -0.2727 -0.2566 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B05 compound treatment 0.077 0.044522 0.0902 -0.083 -0.11695 -0.2878 0.353 0.31863 0.846 0.3743 0.4168 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B06 compound treatment 0.733 0.70052 1.4185 0.071 0.037054 0.0912 0.917 0.88263 2.3436 2.2247 0.8116 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B07 compound treatment 0.389 0.35652 0.7219 0.556 0.52205 1.2848 0.059 0.024626 0.0654 1.1963 0.811 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B08 compound treatment 2.385 2.3525 2.884 2.0 1.9661 3.2856 2.154 2.1196 3.6441 5.666 0.9955 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B09 compound treatment 0.2 0.16752 0.3392 0.071 0.037054 0.0912 -0.062 -0.096374 -0.2559 0.1008 0.2318 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B10 compound treatment 0.938 0.90552 1.8336 0.154 0.12005 0.2955 0.267 0.23263 0.6177 1.5858 0.8102 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B11 compound treatment 0.467 0.43452 0.8799 0.929 0.89505 2.2028 0.727 0.69263 1.8391 2.8416 0.9467 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B12 compound treatment -0.25 -0.28248 -0.572 0.083 0.049054 0.1207 -0.5 -0.53437 -1.4189 -1.0797 -0.7036 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B13 compound treatment 0.133 0.10052 0.2036 0.1 0.066054 0.1626 0.167 0.13263 0.3522 0.4147 0.9467 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B14 compound treatment 0.875 0.84252 1.706 0.417 0.38305 0.9427 0.5 0.46563 1.2364 2.2431 0.9718 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B15 compound treatment 2.059 2.0265 2.7354 1.917 1.8831 3.232 1.071 1.0366 2.6619 4.9821 0.9961 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B16 compound treatment 0.606 0.57352 1.1613 1.182 1.1481 2.5991 1.364 1.3296 3.0083 3.9079 0.9436 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B17 compound treatment 0.179 0.14652 0.2967 0.083 0.049054 0.1207 0.5 0.46563 1.2364 0.9548 0.7476 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B18 compound treatment 1.286 1.2535 2.2333 0.4 0.36605 0.9009 1.417 1.3826 3.0627 3.5778 0.9183 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B19 compound treatment 4.111 4.0785 3.3813 0.917 0.88305 2.1732 1.737 1.7026 3.35 5.141 0.9825 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B20 compound treatment 0.846 0.81352 1.6473 0.364 0.33005 0.8123 1.5 1.4656 3.1436 3.235 0.8885 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B21 compound treatment -0.933 -0.96548 -1.955 -0.769 -0.80295 -1.9761 -0.267 -0.30137 -0.8002 -2.7316 -0.9443 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B22 compound treatment -0.071 -0.10348 -0.2095 0.25 0.21605 0.5317 0.133 0.098626 0.2619 0.3372 0.5364 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B23 mock treatment 0.667 0.63452 1.2849 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 0.6502 0.4914 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 B24 mock treatment 0.429 0.39652 0.8029 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 0.0346 0.0332 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C01 compound treatment 0.25 0.21752 0.4405 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 0.0037 0.005 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C02 compound treatment 1.611 1.5785 2.4773 1.5 1.4661 2.9146 0.563 0.52863 1.4036 3.9234 0.9629 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C03 compound treatment -0.071 -0.10348 -0.2095 0.333 0.29905 0.736 -0.182 -0.21637 -0.5745 -0.0278 -0.029 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C04 compound treatment 0.579 0.54652 1.1067 0.667 0.63305 1.558 0.583 0.54863 1.4567 2.3795 0.9902 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C05 compound treatment 2.478 2.4455 2.9218 3.091 3.0571 3.805 3.786 3.7516 4.3408 6.3899 0.9877 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C06 compound treatment 0.194 0.16152 0.3271 0.067 0.033054 0.0813 0.684 0.64963 1.7249 1.2317 0.7008 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C07 compound treatment 5.538 5.5055 3.6128 3.846 3.8121 4.0401 5.231 5.1966 4.6806 7.1207 0.9944 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C08 compound treatment 0.368 0.33552 0.6794 0.583 0.54905 1.3512 0.5 0.46563 1.2364 1.8862 0.9656 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C09 compound treatment 2.714 2.6815 3.0101 2.333 2.2991 3.4763 2.857 2.8226 4.0084 6.0592 0.9933 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C10 compound treatment -0.077 -0.10948 -0.2217 -0.231 -0.26495 -0.652 0.083 0.048626 0.1291 -0.4299 -0.6135 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C11 compound treatment -0.143 -0.17548 -0.3553 -0.231 -0.26495 -0.652 -0.286 -0.32037 -0.8507 -1.0727 -0.95 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C12 compound treatment 0.053 0.020522 0.0416 -0.154 -0.18795 -0.4625 -0.286 -0.32037 -0.8507 -0.7342 -0.7575 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C13 compound treatment 1.0 0.96752 1.9592 0.364 0.33005 0.8123 0.182 0.14763 0.392 1.8264 0.8468 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C14 compound treatment 0.208 0.17552 0.3554 0.063 0.029054 0.0715 -0.097 -0.13137 -0.3488 0.0451 0.0896 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C15 compound treatment 0.267 0.23452 0.4749 0.917 0.88305 2.1732 0.0 -0.034374 -0.0913 1.4762 0.663 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C16 compound treatment 1.714 1.6815 2.5434 1.5 1.4661 2.9146 1.364 1.3296 3.0083 4.888 0.9975 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C17 compound treatment -0.045 -0.077478 -0.1569 0.091 0.057054 0.1404 0.571 0.53663 1.4249 0.8131 0.5645 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C18 compound treatment 4.0 3.9675 3.3585 3.769 3.7351 4.0191 3.353 3.3186 4.2015 6.6852 0.9956 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C19 compound treatment 0.929 0.89652 1.8154 2.688 2.6541 3.6452 1.154 1.1196 2.7688 4.7512 0.9648 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C20 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2172 -0.9189 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C21 compound treatment 0.467 0.43452 0.8799 0.188 0.15405 0.3791 0.5 0.46563 1.2364 1.4407 0.9211 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C22 compound treatment -0.071 -0.10348 -0.2095 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.4671 -0.9872 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C23 mock treatment 0.133 0.10052 0.2036 0.067 0.033054 0.0813 0.154 0.11963 0.3176 0.3479 0.9014 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 C24 mock treatment 0.176 0.14352 0.2906 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.5218 0.9992 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D01 compound treatment 0.545 0.51252 1.0378 0.583 0.54905 1.3512 0.294 0.25963 0.6894 1.7773 0.967 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D02 compound treatment 0.182 0.14952 0.3028 -0.056 -0.089946 -0.2214 0.067 0.032626 0.0866 0.097 0.252 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D03 compound treatment -0.154 -0.18648 -0.3776 -0.231 -0.26495 -0.652 -0.286 -0.32037 -0.8507 -1.0856 -0.9553 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D04 compound treatment 0.176 0.14352 0.2906 0.444 0.41005 1.0092 1.632 1.5976 3.2627 2.6342 0.7685 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D05 compound treatment 2.0 1.9675 2.7054 1.364 1.3301 2.7892 1.545 1.5106 3.1855 5.0114 0.9974 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D06 compound treatment 0.875 0.84252 1.706 0.621 0.58705 1.4448 1.2 1.1656 2.8249 3.4501 0.9577 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D07 compound treatment 0.25 0.21752 0.4405 -0.4 -0.43395 -1.068 -0.375 -0.40937 -1.087 -0.9899 -0.624 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D08 compound treatment 0.6 0.56752 1.1492 1.0 0.96605 2.3775 0.933 0.89863 2.3861 3.4137 0.9592 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D09 compound treatment -0.667 -0.69948 -1.4164 -0.077 -0.11095 -0.273 -0.077 -0.11137 -0.2957 -1.1461 -0.7784 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D10 compound treatment -0.88 -0.91248 -1.8477 -0.833 -0.86695 -2.1336 -0.957 -0.99137 -2.6323 -3.8184 -0.9894 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D11 compound treatment 0.2 0.16752 0.3392 0.857 0.82305 2.0256 0.5 0.46563 1.2364 2.0791 0.8673 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D12 compound treatment -0.35 -0.38248 -0.7745 -0.937 -0.97095 -2.3895 -0.643 -0.67737 -1.7986 -2.8652 -0.9274 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D13 compound treatment 0.472 0.43952 0.89 0.909 0.87505 2.1535 0.231 0.19663 0.5221 2.0586 0.8621 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D14 compound treatment 0.611 0.57852 1.1715 0.714 0.68005 1.6736 0.308 0.27363 0.7265 2.0621 0.951 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D15 compound treatment 1.231 1.1985 2.1856 1.3 1.2661 2.7255 1.2 1.1656 2.8249 4.4664 0.9941 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D16 compound treatment 0.273 0.24052 0.487 0.154 0.12005 0.2955 -0.118 -0.15237 -0.4046 0.2182 0.3123 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D17 compound treatment 1.5 1.4675 2.4005 1.091 1.0571 2.4928 0.818 0.78363 2.0807 4.0264 0.9971 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D18 compound treatment 0.231 0.19852 0.402 0.333 0.29905 0.736 0.077 0.042626 0.1132 0.7224 0.8536 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D19 compound treatment 1.067 1.0345 2.0296 0.929 0.89505 2.2028 1.417 1.3826 3.0627 4.2118 0.9832 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D20 compound treatment 0.867 0.83452 1.6898 0.833 0.79905 1.9665 1.0 0.96563 2.564 3.5913 0.9849 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D21 compound treatment 0.4 0.36752 0.7442 -0.143 -0.17695 -0.4355 -0.077 -0.11137 -0.2957 0.0075 0.0082 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D22 compound treatment 0.08 0.047522 0.0962 0.353 0.31905 0.7852 0.375 0.34063 0.9044 1.0311 0.8581 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D23 mock treatment 0.095 0.062522 0.1266 0.071 0.037054 0.0912 0.071 0.036626 0.0973 0.1819 0.9893 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 D24 mock treatment -0.174 -0.20648 -0.4181 -0.187 -0.22095 -0.5438 0.0 -0.034374 -0.0913 -0.608 -0.8787 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E01 compound treatment 0.444 0.41152 0.8333 0.5 0.46605 1.147 0.813 0.77863 2.0674 2.337 0.9322 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E02 compound treatment 3.667 3.6345 3.2846 4.7 4.6661 4.2391 6.857 6.8226 4.9303 7.1903 0.987 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E03 compound treatment 0.625 0.59252 1.1998 0.25 0.21605 0.5317 0.692 0.65763 1.7462 2.0078 0.9192 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E04 compound treatment -0.091 -0.12348 -0.25 0.6 0.56605 1.3931 0.714 0.67963 1.8046 1.7018 0.742 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E05 compound treatment 0.227 0.19452 0.3939 0.154 0.12005 0.2955 0.286 0.25163 0.6681 0.7837 0.9443 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E06 compound treatment 0.515 0.48252 0.9771 0.455 0.42105 1.0362 0.692 0.65763 1.7462 2.1705 0.9633 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E07 compound treatment 3.733 3.7005 3.3 0.829 0.79505 1.9567 6.071 6.0366 4.8218 5.8188 0.9443 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E08 compound treatment 1.133 1.1005 2.0951 0.7 0.66605 1.6392 1.0 0.96563 2.564 3.6363 0.9842 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E09 compound treatment 0.188 0.15552 0.3149 0.091 0.057054 0.1404 0.143 0.10863 0.2884 0.4294 0.9552 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E10 compound treatment 0.357 0.32452 0.6571 0.417 0.38305 0.9427 0.611 0.57663 1.5311 1.8076 0.9443 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E11 compound treatment -0.462 -0.49448 -1.0013 -0.6 -0.63395 -1.5602 -0.308 -0.34237 -0.9091 -2.0037 -0.9704 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E12 compound treatment -0.333 -0.36548 -0.7401 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.5282 -0.704 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E13 compound treatment 0.261 0.22852 0.4627 0.583 0.54905 1.3512 -0.267 -0.30137 -0.8002 0.5853 0.3575 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E14 compound treatment -0.143 -0.17548 -0.3553 -0.5 -0.53395 -1.3141 -0.643 -0.67737 -1.7986 -2.0022 -0.8877 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E15 compound treatment -0.118 -0.15048 -0.3047 0.25 0.21605 0.5317 0.214 0.17963 0.477 0.4064 0.5234 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E16 compound treatment -0.358 -0.39048 -0.7907 1.0 0.96605 2.3775 0.615 0.58063 1.5417 1.8062 0.614 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E17 compound treatment 1.0 0.96752 1.9592 0.583 0.54905 1.3512 1.0 0.96563 2.564 3.3916 0.9695 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E18 compound treatment 0.857 0.82452 1.6696 0.9 0.86605 2.1314 0.409 0.37463 0.9947 2.7688 0.9599 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E19 compound treatment 6.118 6.0855 3.6837 4.6 4.5661 4.2185 6.929 6.8946 4.9393 7.414 0.9929 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E20 compound treatment 1.556 1.5235 2.44 1.3 1.2661 2.7255 2.538 2.5036 3.8591 5.2104 0.9799 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E21 compound treatment 0.704 0.67152 1.3598 0.818 0.78405 1.9296 0.4 0.36563 0.9708 2.4596 0.9636 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E22 compound treatment 0.143 0.11052 0.2238 0.182 0.14805 0.3644 0.333 0.29863 0.7929 0.7974 0.8851 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E23 mock treatment -0.231 -0.26348 -0.5335 0.182 0.14805 0.3644 0.385 0.35063 0.931 0.4398 0.3881 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 E24 mock treatment 0.25 0.21752 0.4405 0.2 0.16605 0.4087 0.3 0.26563 0.7053 0.8975 0.9686 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F01 compound treatment -0.25 -0.28248 -0.572 -0.417 -0.45095 -1.1098 -0.429 -0.46337 -1.2304 -1.6813 -0.9592 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F02 compound treatment 0.737 0.70452 1.4266 0.909 0.87505 2.1535 0.909 0.87463 2.3223 3.4078 0.981 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F03 compound treatment 0.235 0.20252 0.4101 0.333 0.29905 0.736 0.667 0.63263 1.6798 1.6315 0.8682 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F04 compound treatment -0.067 -0.099478 -0.2014 0.1 0.066054 0.1626 -0.091 -0.12537 -0.3329 -0.2146 -0.509 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F05 compound treatment 0.767 0.73452 1.4874 0.909 0.87505 2.1535 1.214 1.1796 2.8415 3.7426 0.9688 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F06 compound treatment 4.154 4.1215 3.3898 1.429 1.3951 2.8507 3.0 2.9656 4.0684 5.9519 0.9897 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F07 compound treatment 2.0 1.9675 2.7054 1.364 1.3301 2.7892 1.467 1.4326 3.112 4.969 0.9981 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F08 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.4244 0.675 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F09 compound treatment 0.0 -0.032478 -0.0658 -0.333 -0.36695 -0.9031 -0.071 -0.10537 -0.2798 -0.7209 -0.7607 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F10 compound treatment -0.067 -0.099478 -0.2014 -0.083 -0.11695 -0.2878 0.733 0.69863 1.855 0.7885 0.4177 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F11 compound treatment -0.267 -0.29948 -0.6064 -0.333 -0.36695 -0.9031 -0.25 -0.28437 -0.7551 -1.3075 -0.9874 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F12 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 -0.4439 -0.4722 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F13 compound treatment 0.471 0.43852 0.888 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 0.0837 0.0754 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F14 compound treatment 1.105 1.0725 2.0678 0.909 0.87505 2.1535 0.545 0.51063 1.3558 3.22 0.982 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F15 compound treatment 0.667 0.63452 1.2849 1.182 1.1481 2.5991 0.941 0.90663 2.4073 3.6323 0.9639 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F16 compound treatment 4.429 4.3965 3.4419 3.0 2.9661 3.7714 3.417 3.3826 4.2236 6.6031 0.9965 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F17 compound treatment 1.471 1.4385 2.3794 0.909 0.87505 2.1535 1.0 0.96563 2.564 4.0974 0.9975 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F18 compound treatment 1.625 1.5925 2.4866 0.857 0.82305 2.0256 3.4 3.3656 4.2178 5.0402 0.9512 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F19 compound treatment 5.2 5.1675 3.5663 3.8 3.7661 4.0276 1.688 1.6536 3.31 6.2954 0.9967 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F20 compound treatment 3.923 3.8905 3.3422 3.182 3.1481 3.8373 4.0 3.9656 4.4018 6.6865 0.9938 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F21 compound treatment -0.105 -0.13748 -0.2784 0.154 0.12005 0.2955 -0.222 -0.25637 -0.6807 -0.3832 -0.4834 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F22 compound treatment 0.188 0.15552 0.3149 0.133 0.099054 0.2438 0.6 0.56563 1.5019 1.1897 0.7657 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F23 mock treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 0.333 0.29863 0.7929 0.7233 0.8306 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 F24 mock treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.267 -0.30137 -0.8002 -0.8405 -0.8514 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G01 compound treatment 0.125 0.092522 0.1874 0.1 0.066054 0.1626 -0.091 -0.12537 -0.3329 0.0098 0.0237 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G02 compound treatment 3.118 3.0855 3.1402 2.769 2.7351 3.6797 1.273 1.2386 2.9095 5.6173 0.9951 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G03 compound treatment 0.286 0.25352 0.5134 0.364 0.33005 0.8123 -0.417 -0.45137 -1.1985 0.0734 0.0478 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G04 compound treatment 1.13 1.0975 2.0922 1.3 1.2661 2.7255 1.091 1.0566 2.6884 4.3336 0.9933 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G05 compound treatment 1.087 1.0545 2.0499 1.083 1.0491 2.483 2.071 2.0366 3.5913 4.6905 0.9725 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G06 compound treatment 1.786 1.7535 2.587 0.846 0.81205 1.9985 0.722 0.68763 1.8258 3.7016 0.9886 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G07 compound treatment 0.929 0.89652 1.8154 0.833 0.79905 1.9665 0.769 0.73463 1.9506 3.3097 0.9994 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G08 compound treatment 0.933 0.90052 1.8235 0.9 0.86605 2.1314 0.538 0.50363 1.3372 3.0554 0.9833 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G09 compound treatment 0.786 0.75352 1.5258 0.364 0.33005 0.8123 0.538 0.50363 1.3372 2.122 0.971 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G10 compound treatment -0.353 -0.38548 -0.7806 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.5423 -0.6441 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G11 compound treatment 0.4 0.36752 0.7442 0.308 0.27405 0.6745 0.154 0.11963 0.3176 1.0025 0.9516 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G12 compound treatment 0.067 0.034522 0.0699 -0.158 -0.19195 -0.4724 0.0 -0.034374 -0.0913 -0.2851 -0.5863 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G13 compound treatment 1.813 1.7805 2.6029 0.8 0.76605 1.8853 0.636 0.60163 1.5975 3.5135 0.979 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G14 compound treatment 0.706 0.67352 1.3638 0.364 0.33005 0.8123 0.455 0.42063 1.1169 1.9012 0.9795 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G15 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.6005 -0.764 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G16 compound treatment 0.846 0.81352 1.6473 0.3 0.26605 0.6548 0.5 0.46563 1.2364 2.0429 0.9453 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G17 compound treatment 0.36 0.32752 0.6632 0.083 0.049054 0.1207 0.214 0.17963 0.477 0.728 0.8816 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G18 compound treatment -0.357 -0.38948 -0.7887 -0.385 -0.41895 -1.031 -0.538 -0.57237 -1.5198 -1.9281 -0.9647 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G19 compound treatment 2.615 2.5825 2.9743 2.545 2.5111 3.5808 2.846 2.8116 4.0036 6.0961 0.9929 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G20 compound treatment 1.063 1.0305 2.0256 1.091 1.0571 2.4928 0.714 0.67963 1.8046 3.6505 0.9909 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G21 compound treatment -0.062 -0.094478 -0.1913 1.545 1.5111 2.9533 0.615 0.58063 1.5417 2.4848 0.7446 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G22 compound treatment 0.389 0.35652 0.7219 0.083 0.049054 0.1207 -0.083 -0.11737 -0.3117 0.3066 0.3854 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G23 mock treatment 0.353 0.32052 0.649 0.231 0.19705 0.485 0.067 0.032626 0.0866 0.7047 0.8649 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 G24 mock treatment -0.042 -0.074478 -0.1508 0.269 0.23505 0.5785 0.0 -0.034374 -0.0913 0.1942 0.3212 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H01 compound treatment 1.2 1.1675 2.1578 0.636 0.60205 1.4817 0.5 0.46563 1.2364 2.815 0.9724 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H02 compound treatment 0.368 0.33552 0.6794 1.615 1.5811 3.0113 0.538 0.50363 1.3372 2.9029 0.8629 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H03 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.2845 0.6378 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H04 compound treatment -1.227 -1.2595 -2.5504 -1.25 -1.2839 -3.1598 -1.214 -1.2484 -3.3147 -5.2105 -0.994 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H05 compound treatment 0.2 0.16752 0.3392 0.727 0.69305 1.7056 0.636 0.60163 1.5975 2.1029 0.8905 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H06 compound treatment 0.231 0.19852 0.402 0.074 0.040054 0.0986 -0.462 -0.49637 -1.318 -0.4719 -0.3416 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H07 compound treatment 1.0 0.96752 1.9592 2.5 2.4661 3.5595 1.5 1.4656 3.1436 5.0012 0.9735 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H08 compound treatment 0.75 0.71752 1.4529 0.769 0.73505 1.809 0.929 0.89463 2.3754 3.2547 0.9802 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H09 compound treatment 0.667 0.63452 1.2849 -0.143 -0.17695 -0.4355 0.154 0.11963 0.3176 0.6738 0.4836 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H10 compound treatment -0.286 -0.31848 -0.6449 -0.667 -0.70095 -1.7251 -0.429 -0.46337 -1.2304 -2.0786 -0.9385 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H11 compound treatment 2.722 2.6895 3.0129 2.357 2.3231 3.4887 2.231 2.1966 3.6909 5.8847 0.9965 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H12 compound treatment -0.7 -0.73248 -1.4832 -0.381 -0.41495 -1.0212 -0.6 -0.63437 -1.6844 -2.4184 -0.9808 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H13 compound treatment 2.6 2.5675 2.9688 1.417 1.3831 2.8396 1.4 1.3656 3.0455 5.1117 0.9996 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H14 compound treatment 0.056 0.023522 0.0476 1.333 1.2991 2.7587 0.385 0.35063 0.931 2.1578 0.741 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H15 compound treatment 0.714 0.68152 1.38 1.091 1.0571 2.4928 1.0 0.96563 2.564 3.7163 0.9695 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H16 compound treatment 5.333 5.3005 3.5851 4.5 4.4661 4.1973 4.857 4.8226 4.6067 7.1528 0.9949 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H17 compound treatment 0.571 0.53852 1.0905 0.636 0.60205 1.4817 0.636 0.60163 1.5975 2.4073 0.988 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H18 compound treatment 0.923 0.89052 1.8032 0.933 0.89905 2.2126 1.154 1.1196 2.7688 3.9171 0.985 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H19 compound treatment 1.571 1.5385 2.4503 0.571 0.53705 1.3217 1.231 1.1966 2.8614 3.8298 0.9593 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H20 compound treatment 0.478 0.44552 0.9022 1.467 1.4331 2.8853 1.688 1.6536 3.31 4.0977 0.9141 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H21 compound treatment 0.381 0.34852 0.7057 -0.143 -0.17695 -0.4355 0.071 0.036626 0.0973 0.2122 0.2541 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H22 compound treatment 0.6 0.56752 1.1492 0.278 0.24405 0.6006 0.353 0.31863 0.846 1.4987 0.968 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H23 mock treatment 0.05 0.017522 0.0355 -0.133 -0.16695 -0.4109 -0.071 -0.10537 -0.2798 -0.3783 -0.759 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 H24 mock treatment 0.04 0.0075225 0.0152 -0.05 -0.083946 -0.2066 0.125 0.090626 0.2406 0.0284 0.0896 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I01 compound treatment -0.25 -0.28248 -0.572 0.333 0.29905 0.736 0.857 0.82263 2.1843 1.3558 0.5709 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I02 compound treatment 1.6 1.5675 2.4699 2.1 2.0661 3.3467 2.118 2.0836 3.6215 5.4491 0.988 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I03 compound treatment -1.316 -1.3485 -2.7306 -0.75 -0.78395 -1.9293 -1.267 -1.3014 -3.4555 -4.6854 -0.9745 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I04 compound treatment -0.345 -0.37748 -0.7644 0.8 0.76605 1.8853 0.923 0.88863 2.3595 2.0094 0.645 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I05 compound treatment 0.793 0.76052 1.54 0.933 0.89905 2.2126 0.625 0.59063 1.5683 3.072 0.985 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I06 compound treatment 0.923 0.89052 1.8032 0.9 0.86605 2.1314 1.75 1.7156 3.3604 4.2118 0.9641 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I07 compound treatment 1.706 1.6735 2.5385 1.556 1.5221 2.9626 1.75 1.7156 3.3604 5.1162 0.9936 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I08 compound treatment 0.474 0.44152 0.8941 0.583 0.54905 1.3512 0.643 0.60863 1.616 2.2293 0.9742 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I09 compound treatment 0.643 0.61052 1.2363 0.364 0.33005 0.8123 0.167 0.13263 0.3522 1.386 0.9115 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I10 compound treatment 0.357 0.32452 0.6571 -0.083 -0.11695 -0.2878 0.733 0.69863 1.855 1.2842 0.6457 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I11 compound treatment -0.267 -0.29948 -0.6064 -0.25 -0.28395 -0.6988 -0.333 -0.36737 -0.9755 -1.3168 -0.9794 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I12 compound treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.2 0.16563 0.4398 0.3098 0.6543 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I13 compound treatment 0.563 0.53052 1.0743 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 1.0365 0.7678 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I14 compound treatment 0.059 0.026522 0.0537 0.778 0.74405 1.8311 0.294 0.25963 0.6894 1.4862 0.7593 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I15 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 -0.1747 -0.2191 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I16 compound treatment -0.732 -0.76448 -1.548 0.222 0.18805 0.4628 0.385 0.35063 0.931 -0.089 -0.0477 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I17 compound treatment 0.25 0.21752 0.4405 0.4 0.36605 0.9009 0.5 0.46563 1.2364 1.4882 0.9349 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I18 compound treatment 1.0 0.96752 1.9592 -0.098 -0.13195 -0.3247 1.696 1.6616 3.3166 2.8585 0.7394 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I19 compound treatment 0.5 0.46752 0.9467 0.556 0.52205 1.2848 0.5 0.46563 1.2364 2.0022 0.9918 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I20 compound treatment 1.765 1.7325 2.5745 1.727 1.6931 3.0983 2.0 1.9656 3.5441 5.3214 0.9918 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I21 compound treatment 0.333 0.30052 0.6085 0.455 0.42105 1.0362 -0.167 -0.20137 -0.5347 0.6409 0.4873 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I22 compound treatment 0.154 0.12152 0.2461 0.3 0.26605 0.6548 0.933 0.89863 2.3861 1.8977 0.7632 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I23 mock treatment 0.067 0.034522 0.0699 -0.071 -0.10495 -0.2583 0.375 0.34063 0.9044 0.4134 0.4383 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 I24 mock treatment 0.333 0.30052 0.6085 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.4048 0.9376 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J01 compound treatment 0.933 0.90052 1.8235 0.333 0.29905 0.736 0.167 0.13263 0.3522 1.681 0.8415 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J02 compound treatment 0.5 0.46752 0.9467 0.727 0.69305 1.7056 0.308 0.27363 0.7265 1.9508 0.9371 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J03 compound treatment 3.941 3.9085 3.3461 3.727 3.6931 4.0074 3.933 3.8986 4.3832 6.7762 0.994 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J04 compound treatment 0.792 0.75952 1.538 0.231 0.19705 0.485 1.0 0.96563 2.564 2.6483 0.8743 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J05 compound treatment 1.114 1.0815 2.0766 0.9 0.86605 2.1314 0.643 0.60863 1.616 3.3625 0.993 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J06 compound treatment 1.2 1.1675 2.1578 0.733 0.69905 1.7204 1.214 1.1796 2.8415 3.8796 0.9794 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J07 compound treatment 1.571 1.5385 2.4503 1.1 1.0661 2.5037 1.143 1.1086 2.7551 4.4508 0.9987 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J08 compound treatment 1.154 1.1215 2.1151 1.182 1.1481 2.5991 1.385 1.3506 3.0301 4.4712 0.9897 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J09 compound treatment -0.133 -0.16548 -0.3351 -0.154 -0.18795 -0.4625 -0.389 -0.42337 -1.1242 -1.1095 -0.8799 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J10 compound treatment -0.077 -0.10948 -0.2217 0.182 0.14805 0.3644 0.385 0.35063 0.931 0.6199 0.6053 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J11 compound treatment -0.214 -0.24648 -0.4991 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.6264 -0.8841 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J12 compound treatment 0.188 0.15552 0.3149 0.133 0.099054 0.2438 -0.267 -0.30137 -0.8002 -0.1394 -0.156 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J13 compound treatment -0.172 -0.20448 -0.4141 0.5 0.46605 1.147 0.091 0.056626 0.1504 0.51 0.4151 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J14 compound treatment 0.526 0.49352 0.9993 0.167 0.13305 0.3275 0.111 0.076626 0.2035 0.8835 0.8248 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J15 compound treatment 2.895 2.8625 3.0714 3.5 3.4661 3.941 3.0 2.9656 4.0684 6.3975 0.9929 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J16 compound treatment 0.227 0.19452 0.3939 0.4 0.36605 0.9009 0.545 0.51063 1.3558 1.5303 0.9137 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J17 compound treatment 0.177 0.14452 0.2926 0.545 0.51105 1.2577 1.077 1.0426 2.6699 2.4366 0.8216 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J18 compound treatment 3.4 3.3675 3.2183 1.4 1.3661 2.8236 3.6 3.5656 4.2838 5.9616 0.9843 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J19 compound treatment 1.5 1.4675 2.4005 0.545 0.51105 1.2577 1.462 1.4276 3.1072 3.906 0.9474 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J20 compound treatment 0.214 0.18152 0.3676 0.545 0.51105 1.2577 0.385 0.35063 0.931 1.4759 0.9182 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J21 compound treatment 1.2 1.1675 2.1578 1.25 1.2161 2.6734 0.158 0.12363 0.3283 2.9788 0.8631 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J22 compound treatment 0.353 0.32052 0.649 0.357 0.32305 0.795 0.0 -0.034374 -0.0913 0.781 0.758 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J23 mock treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0799 0.2528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 J24 mock treatment 0.067 0.034522 0.0699 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.3053 -0.4264 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K01 compound treatment 0.143 0.11052 0.2238 0.455 0.42105 1.0362 0.417 0.38263 1.016 1.314 0.8949 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K02 compound treatment 0.684 0.65152 1.3193 0.25 0.21605 0.5317 0.273 0.23863 0.6336 1.4345 0.9212 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K03 compound treatment 0.235 0.20252 0.4101 0.583 0.54905 1.3512 0.286 0.25163 0.6681 1.4027 0.8979 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K04 compound treatment 5.789 5.7565 3.6448 6.0 5.9661 4.4594 6.083 6.0486 4.8236 7.4639 0.9935 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K05 compound treatment 0.568 0.53552 1.0844 1.417 1.3831 2.8396 1.467 1.4326 3.112 4.0622 0.9338 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K06 compound treatment 0.846 0.81352 1.6473 0.667 0.63305 1.558 1.0 0.96563 2.564 3.3309 0.9732 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K07 compound treatment 2.692 2.6595 3.0023 4.364 4.3301 4.1674 3.5 3.4656 4.2514 6.594 0.989 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K08 compound treatment 0.867 0.83452 1.6898 1.091 1.0571 2.4928 0.917 0.88263 2.3436 3.7679 0.9874 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K09 compound treatment 0.056 0.023522 0.0476 0.917 0.88305 2.1732 1.077 1.0426 2.6699 2.8237 0.8201 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K10 compound treatment -0.556 -0.58848 -1.1916 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -1.0262 -0.7934 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K11 compound treatment 0.556 0.52352 1.0601 0.235 0.20105 0.4948 0.438 0.40363 1.0717 1.5165 0.9558 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K12 compound treatment 0.25 0.21752 0.4405 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.0525 0.1012 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K13 compound treatment 1.4 1.3675 2.3257 0.273 0.23905 0.5883 -0.231 -0.26537 -0.7046 1.2756 0.5102 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K14 compound treatment 0.222 0.18952 0.3838 0.417 0.38305 0.9427 0.364 0.32963 0.8752 1.2712 0.9469 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K15 compound treatment 0.0 -0.032478 -0.0658 0.429 0.39505 0.9722 0.4 0.36563 0.9708 1.0839 0.788 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K16 compound treatment 0.32 0.28752 0.5822 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.8464 0.9802 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K17 compound treatment 0.318 0.28552 0.5782 0.333 0.29905 0.736 0.6 0.56563 1.5019 1.6258 0.9187 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K18 compound treatment 1.308 1.2755 2.2518 1.583 1.5491 2.9851 1.923 1.8886 3.4905 5.0388 0.9851 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K19 compound treatment 2.231 2.1985 2.8172 2.636 2.6021 3.6223 2.5 2.4656 3.8398 5.9347 0.9919 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K20 compound treatment 0.286 0.25352 0.5134 0.636 0.60205 1.4817 0.583 0.54863 1.4567 1.9929 0.9311 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K21 compound treatment 5.0 4.9675 3.5367 3.643 3.6091 3.9835 4.5 4.4656 4.5281 6.9561 0.9949 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K22 compound treatment 0.278 0.24552 0.4972 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.168 -0.1939 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K23 mock treatment 0.161 0.12852 0.2602 -0.094 -0.12795 -0.3149 0.227 0.19263 0.5115 0.2638 0.4029 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 K24 mock treatment 0.118 0.085522 0.1732 -0.333 -0.36695 -0.9031 0.214 0.17963 0.477 -0.146 -0.141 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L01 compound treatment 0.625 0.59252 1.1998 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.8818 0.9952 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L02 compound treatment 0.294 0.26152 0.5296 0.8 0.76605 1.8853 0.25 0.21563 0.5725 1.7248 0.8454 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L03 compound treatment 3.067 3.0345 3.125 1.667 1.6331 3.0525 2.6 2.5656 3.89 5.8125 0.9937 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L04 compound treatment 0.292 0.25952 0.5255 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.2229 0.9817 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L05 compound treatment 1.267 1.2345 2.2171 1.2 1.1661 2.6192 0.318 0.28363 0.7531 3.227 0.9185 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L06 compound treatment 0.923 0.89052 1.8032 0.971 0.93705 2.3061 1.846 1.8116 3.4344 4.3554 0.9651 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L07 compound treatment 2.214 2.1815 2.8094 1.476 1.4421 2.8933 2.083 2.0486 3.5991 5.3704 0.9935 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L08 compound treatment 0.8 0.76752 1.5542 1.0 0.96605 2.3775 1.0 0.96563 2.564 3.7503 0.9801 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L09 compound treatment 0.059 0.026522 0.0537 -0.714 -0.74795 -1.8407 -0.5 -0.53437 -1.4189 -1.8509 -0.7962 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L10 compound treatment 1.222 1.1895 2.1776 1.313 1.2791 2.7387 0.867 0.83263 2.2108 4.1148 0.9942 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L11 compound treatment 4.095 4.0625 3.378 3.813 3.7791 4.0312 3.143 3.1086 4.1247 6.6591 0.9963 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L12 compound treatment 0.636 0.60352 1.2221 0.235 0.20105 0.4948 0.6 0.56563 1.5019 1.8584 0.9299 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L13 compound treatment -0.118 -0.15048 -0.3047 -0.067 -0.10095 -0.2484 -0.182 -0.21637 -0.5745 -0.6511 -0.9352 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L14 compound treatment 0.063 0.030522 0.0618 0.2 0.16605 0.4087 0.273 0.23863 0.6336 0.6374 0.8426 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L15 compound treatment 0.647 0.61452 1.2444 0.5 0.46605 1.147 0.8 0.76563 2.0329 2.5544 0.9657 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L16 compound treatment 2.833 2.8005 3.051 1.7 1.6661 3.0779 2.0 1.9656 3.5441 5.5847 0.9975 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L17 compound treatment 0.875 0.84252 1.706 0.636 0.60205 1.4817 0.159 0.12463 0.3309 2.0315 0.8895 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L18 compound treatment 0.346 0.31352 0.6349 1.205 1.1711 2.6247 0.667 0.63263 1.6798 2.8517 0.8967 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L19 compound treatment 0.292 0.25952 0.5255 0.385 0.35105 0.864 0.533 0.49863 1.324 1.5666 0.9404 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L20 compound treatment 1.067 1.0345 2.0296 1.357 1.3231 2.7824 0.6 0.56563 1.5019 3.6453 0.9702 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L21 compound treatment -0.053 -0.085478 -0.1731 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3189 -0.9042 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L22 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.214 0.17963 0.477 0.6623 0.7531 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L23 mock treatment 0.385 0.35252 0.7138 0.278 0.24405 0.6006 0.176 0.14163 0.3761 0.976 0.9703 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 L24 mock treatment -0.158 -0.19048 -0.3857 0.444 0.41005 1.0092 -0.143 -0.17737 -0.471 0.088 0.0747 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M01 compound treatment 0.733 0.70052 1.4185 0.364 0.33005 0.8123 -0.182 -0.21637 -0.5745 0.9562 0.5519 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M02 compound treatment 0.737 0.70452 1.4266 0.1 0.066054 0.1626 -0.067 -0.10137 -0.2692 0.7621 0.5217 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M03 compound treatment -0.625 -0.65748 -1.3313 -0.364 -0.39795 -0.9794 -0.385 -0.41937 -1.1135 -1.977 -0.992 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M04 compound treatment -0.019 -0.051478 -0.1042 3.0 2.9661 3.7714 2.917 2.8826 4.0341 4.4463 0.805 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M05 compound treatment 1.303 1.2705 2.2476 1.286 1.2521 2.7111 1.2 1.1656 2.8249 4.4939 0.9954 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M06 compound treatment 0.133 0.10052 0.2036 -0.113 -0.14695 -0.3616 0.1 0.065626 0.1743 0.0093 0.0207 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M07 compound treatment 2.188 2.1555 2.7975 2.375 2.3411 3.4979 0.375 0.34063 0.9044 4.1568 0.9097 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M08 compound treatment 4.111 4.0785 3.3813 3.273 3.2391 3.8683 2.5 2.4656 3.8398 6.4024 0.9982 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M09 compound treatment 0.941 0.90852 1.8397 0.692 0.65805 1.6195 0.261 0.22663 0.6017 2.3446 0.929 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M10 compound treatment 1.643 1.6105 2.4983 0.6 0.56605 1.3931 1.0 0.96563 2.564 3.727 0.9702 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M11 compound treatment 0.8 0.76752 1.5542 0.5 0.46605 1.147 0.6 0.56563 1.5019 2.4266 0.9918 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M12 compound treatment -1.214 -1.2465 -2.524 -1.091 -1.1249 -2.7685 -1.091 -1.1254 -2.9881 -4.7809 -0.9977 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M13 compound treatment -0.167 -0.19948 -0.4039 -0.091 -0.12495 -0.3075 -0.261 -0.29537 -0.7843 -0.8636 -0.9243 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M14 compound treatment -0.15 -0.18248 -0.3695 0.833 0.79905 1.9665 0.429 0.39463 1.0478 1.527 0.6761 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M15 compound treatment 0.125 0.092522 0.1874 0.273 0.23905 0.5883 0.214 0.17963 0.477 0.7232 0.927 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M16 compound treatment -0.667 -0.69948 -1.4164 1.1 1.0661 2.5037 0.917 0.88263 2.3436 1.9808 0.5339 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M17 compound treatment 1.68 1.6475 2.5221 1.786 1.7521 3.1416 2.722 2.6876 3.948 5.5493 0.9838 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M18 compound treatment 0.8 0.76752 1.5542 0.012 -0.021946 -0.054 0.615 0.58063 1.5417 1.7562 0.802 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M19 compound treatment 0.5 0.46752 0.9467 1.111 1.0771 2.5169 0.123 0.088626 0.2353 2.1356 0.7912 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M20 compound treatment 1.294 1.2615 2.2401 0.667 0.63305 1.558 0.938 0.90363 2.3993 3.5781 0.9848 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M21 compound treatment 0.529 0.49652 1.0054 0.385 0.35105 0.864 0.529 0.49463 1.3134 1.8376 0.9847 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M22 compound treatment -0.214 -0.24648 -0.4991 -0.25 -0.28395 -0.6988 -0.071 -0.10537 -0.2798 -0.8531 -0.9446 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M23 mock treatment 0.143 0.11052 0.2238 0.25 0.21605 0.5317 0.2 0.16563 0.4398 0.6901 0.9513 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 M24 mock treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.071 0.036626 0.0973 0.4431 0.5945 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N01 compound treatment -0.071 -0.10348 -0.2095 0.4 0.36605 0.9009 0.5 0.46563 1.2364 1.113 0.7208 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N02 compound treatment -0.267 -0.29948 -0.6064 0.182 0.14805 0.3644 -0.267 -0.30137 -0.8002 -0.6018 -0.5634 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N03 compound treatment 1.368 1.3355 2.3006 0.7 0.66605 1.6392 1.467 1.4326 3.112 4.0714 0.9687 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N04 compound treatment 2.143 2.1105 2.7763 1.818 1.7841 3.1644 1.583 1.5486 3.2198 5.2888 0.9979 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N05 compound treatment 0.422 0.38952 0.7888 0.818 0.78405 1.9296 0.786 0.75163 1.9957 2.7217 0.9431 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N06 compound treatment 0.467 0.43452 0.8799 0.533 0.49905 1.2282 0.857 0.82263 2.1843 2.4782 0.9331 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N07 compound treatment 0.467 0.43452 0.8799 0.545 0.51105 1.2577 0.833 0.79863 2.1205 2.4584 0.9391 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N08 compound treatment 1.286 1.2535 2.2333 0.909 0.87505 2.1535 2.0 1.9656 3.5441 4.5789 0.9721 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N09 compound treatment 4.286 4.2535 3.4154 3.545 3.5111 3.9546 0.063 0.028626 0.076 4.299 0.8226 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N10 compound treatment 2.0 1.9675 2.7054 4.231 4.1971 4.1368 3.353 3.3186 4.2015 6.3761 0.9829 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N11 compound treatment 1.533 1.5005 2.4239 2.077 2.0431 3.333 2.333 2.2986 3.7499 5.4887 0.9851 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N12 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.3836 -0.5361 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N13 compound treatment 2.563 2.5305 2.9548 1.273 1.2391 2.6976 0.923 0.88863 2.3595 4.6257 0.9959 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N14 compound treatment 1.565 1.5325 2.4462 1.214 1.1801 2.6346 1.133 1.0986 2.7425 4.5168 0.9989 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N15 compound treatment 0.684 0.65152 1.3193 0.385 0.35105 0.864 0.533 0.49863 1.324 2.0249 0.9834 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N16 compound treatment 3.7 3.6675 3.2924 3.75 3.7161 4.0139 3.286 3.2516 4.1777 6.6303 0.995 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N17 compound treatment 0.325 0.29252 0.5923 -0.077 -0.11095 -0.273 0.786 0.75163 1.9957 1.3366 0.6366 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N18 compound treatment 0.467 0.43452 0.8799 0.571 0.53705 1.3217 1.154 1.1196 2.7688 2.8697 0.8991 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N19 compound treatment -0.643 -0.67548 -1.3678 -0.273 -0.30695 -0.7554 -0.308 -0.34237 -0.9091 -1.7507 -0.9684 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N20 compound treatment -1.286 -1.3185 -2.6698 -1.333 -1.3669 -3.3641 -1.769 -1.8034 -4.7884 -6.2483 -0.9714 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N21 compound treatment 1.529 1.4965 2.4211 1.231 1.1971 2.6531 1.833 1.7986 3.4246 4.9068 0.9887 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N22 compound treatment 0.5 0.46752 0.9467 -0.143 -0.17695 -0.4355 -0.187 -0.22137 -0.5878 -0.0442 -0.037 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N23 mock treatment 0.118 0.085522 0.1732 0.077 0.043054 0.106 0.154 0.11963 0.3176 0.3445 0.914 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 N24 mock treatment -0.071 -0.10348 -0.2095 0.083 0.049054 0.1207 -0.231 -0.26537 -0.7046 -0.4581 -0.6149 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O01 compound treatment 4.941 4.9085 3.5277 5.273 5.2391 4.3458 5.462 5.4276 4.7225 7.2723 0.993 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O02 compound treatment 0.611 0.57852 1.1715 0.417 0.38305 0.9427 0.417 0.38263 1.016 1.8072 0.9958 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O03 compound treatment 0.421 0.38852 0.7867 0.643 0.60905 1.4989 0.8 0.76563 2.0329 2.4933 0.9425 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O04 compound treatment 0.943 0.91052 1.8437 2.333 2.2991 3.4763 2.417 2.3826 3.7961 5.2632 0.9626 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O05 compound treatment 0.13 0.097522 0.1975 0.385 0.35105 0.864 0.4 0.36563 0.9708 1.1733 0.8926 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O06 compound treatment 0.846 0.81352 1.6473 0.75 0.71605 1.7622 1.0 0.96563 2.564 3.4488 0.9797 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O07 compound treatment 2.769 2.7365 3.0293 2.75 2.7161 3.6718 2.846 2.8116 4.0036 6.1803 0.9936 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O08 compound treatment 0.667 0.63452 1.2849 0.417 0.38305 0.9427 0.538 0.50363 1.3372 2.0582 0.9893 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O09 compound treatment 0.75 0.71752 1.4529 1.118 1.0841 2.5252 0.714 0.67963 1.8046 3.3386 0.9742 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O10 compound treatment -0.067 -0.099478 -0.2014 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -0.7856 -0.7203 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O11 compound treatment 0.5 0.46752 0.9467 0.85 0.81605 2.0083 0.455 0.42063 1.1169 2.3509 0.9459 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O12 compound treatment -1.4 -1.4325 -2.9007 -1.231 -1.2649 -3.1131 -0.857 -0.89137 -2.3668 -4.8385 -0.9937 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O13 compound treatment 2.563 2.5305 2.9548 1.2 1.1661 2.6192 1.727 1.6926 3.3419 5.1476 0.9951 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O14 compound treatment 0.263 0.23052 0.4668 -0.385 -0.41895 -1.031 -0.067 -0.10137 -0.2692 -0.4812 -0.4136 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O15 compound treatment 0.16 0.12752 0.2582 -0.1 -0.13395 -0.3296 0.063 0.028626 0.076 0.0026 0.0062 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O16 compound treatment 5.158 5.1255 3.5602 3.154 3.1201 3.8275 5.25 5.2156 4.6841 6.9697 0.993 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O17 compound treatment 1.348 1.3155 2.2846 2.636 2.6021 3.6223 2.286 2.2516 3.7231 5.5599 0.9798 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O18 compound treatment 4.538 4.5055 3.4613 6.0 5.9661 4.4594 4.824 4.7896 4.5997 7.2287 0.9927 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O19 compound treatment 0.429 0.39652 0.8029 0.5 0.46605 1.147 0.615 0.58063 1.5417 2.0159 0.968 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O20 compound treatment 4.0 3.9675 3.3585 3.167 3.1331 3.832 4.462 4.4276 4.5192 6.7606 0.9926 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O21 compound treatment -0.095 -0.12748 -0.2581 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.25 -0.8732 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O22 compound treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.1739 -0.5486 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O23 mock treatment 0.529 0.49652 1.0054 -0.133 -0.16695 -0.4109 0.0 -0.034374 -0.0913 0.2906 0.2666 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 O24 mock treatment -0.412 -0.44448 -0.9 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 -0.5112 -0.5612 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P01 compound treatment 0.529 0.49652 1.0054 0.6 0.56605 1.3931 0.0 -0.034374 -0.0913 1.3321 0.7743 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P02 compound treatment 0.125 0.092522 0.1874 0.333 0.29905 0.736 0.273 0.23863 0.6336 0.8989 0.9088 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P03 compound treatment 1.695 1.6625 2.5316 6.0 5.9661 4.4594 4.538 4.5036 4.5369 6.6556 0.9721 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P04 compound treatment 5.353 5.3205 3.5879 4.3 4.2661 4.1528 6.091 6.0566 4.8248 7.2547 0.9928 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P05 compound treatment 0.565 0.53252 1.0783 0.909 0.87505 2.1535 0.833 0.79863 2.1205 3.0902 0.963 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P06 compound treatment -0.6 -0.63248 -1.2807 0.903 0.86905 2.1388 -0.323 -0.35737 -0.9489 -0.0525 -0.0197 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P07 compound treatment 1.4 1.3675 2.3257 1.348 1.3141 2.7735 1.556 1.5216 3.1955 4.789 0.9919 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P08 compound treatment 1.032 0.99952 1.9934 2.214 2.1801 3.4122 2.0 1.9656 3.5441 5.1671 0.9734 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P09 compound treatment 0.278 0.24552 0.4972 -0.067 -0.10095 -0.2484 -0.231 -0.26537 -0.7046 -0.2632 -0.2933 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P10 compound treatment 0.6 0.56752 1.1492 0.788 0.75405 1.8558 0.938 0.90363 2.3993 3.1202 0.9619 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P11 compound treatment 0.75 0.71752 1.4529 1.81 1.7761 3.1587 1.0 0.96563 2.564 4.1428 0.959 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P12 compound treatment -1.2 -1.2325 -2.4957 -0.65 -0.68395 -1.6832 -0.133 -0.16737 -0.4444 -2.6693 -0.8772 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P13 compound treatment 2.067 2.0345 2.7394 1.538 1.5041 2.9474 1.8 1.7656 3.3995 5.2459 0.9959 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P14 compound treatment 0.625 0.59252 1.1998 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.5918 0.4906 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P15 compound treatment 0.45 0.41752 0.8455 1.375 1.3411 2.7998 1.889 1.8546 3.4661 4.1057 0.9053 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P16 compound treatment 0.4 0.36752 0.7442 0.2 0.16605 0.4087 0.182 0.14763 0.392 0.8919 0.9538 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P17 compound treatment 0.045 0.012522 0.0254 0.167 0.13305 0.3275 0.417 0.38263 1.016 0.7903 0.7401 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P18 compound treatment 0.1 0.067522 0.1367 0.646 0.61205 1.5063 0.25 0.21563 0.5725 1.2792 0.791 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P19 compound treatment -0.643 -0.67548 -1.3678 0.048 0.014054 0.0346 -0.44 -0.47437 -1.2596 -1.4969 -0.8049 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P20 compound treatment -0.607 -0.63948 -1.2949 -0.655 -0.68895 -1.6955 -0.55 -0.58437 -1.5517 -2.6224 -0.9941 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P21 compound treatment 0.111 0.078522 0.159 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 -0.1043 -0.3379 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P22 compound treatment 2.3 2.2675 2.8478 1.528 1.4941 2.9388 2.333 2.2986 3.7499 5.5059 0.992 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P23 mock treatment 0.4 0.36752 0.7442 0.158 0.12405 0.3053 0.467 0.43263 1.1487 1.2692 0.905 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2012 P24 mock treatment 0.4 0.36752 0.7442 0.526 0.49205 1.211 0.2 0.16563 0.4398 1.3827 0.9293 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A01 compound treatment 1.409 1.3765 2.3327 3.0 2.9661 3.7714 4.0 3.9656 4.4018 6.0656 0.9708 3119423 ChemDiv3_004929 COc1cc(cc(OC)c1OC)C(=O)/C=C/Nc2ccc(cc2)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A02 compound treatment 0.2 0.16752 0.3392 -0.062 -0.095946 -0.2361 0.538 0.50363 1.3372 0.8316 0.5941 3024419 ChemDiv3_004930 OC(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C\C=C\c3ccccc3)/C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A03 compound treatment 1.063 1.0305 2.0256 1.0 0.96605 2.3775 0.429 0.39463 1.0478 3.1471 0.9553 3119424 ChemDiv3_004931 Cc1ccc(cc1C)n2nc(C(=O)O)c(C)c(C#N)c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A04 compound treatment -0.804 -0.83648 -1.6938 0.667 0.63305 1.558 0.636 0.60163 1.5975 0.8439 0.3012 3119563 ChemDiv3_004932 CC1(C)C2CCC1(C)C(C2)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A05 compound treatment 0.667 0.63452 1.2849 0.625 0.59105 1.4546 0.45 0.41563 1.1036 2.2188 0.9938 3024422 ChemDiv3_004933 COc1ccc2-c3nc(/N=C/c4ccc(C)cc4)sc3CCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A06 compound treatment -1.118 -1.1505 -2.3296 -1.25 -1.2839 -3.1598 -1.231 -1.2654 -3.3599 -5.1092 -0.9888 3119564 ChemDiv3_004934 COc1ccc(cc1)C2NC(C(C)C(O)(Cc3ccccc3)C2C)c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A07 compound treatment -0.412 -0.44448 -0.9 -0.111 -0.14495 -0.3567 -0.083 -0.11737 -0.3117 -0.9055 -0.8903 3024425 ChemDiv3_004935 CC1(C)COC(=N1)Nc2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A08 compound treatment 0.333 0.30052 0.6085 0.455 0.42105 1.0362 0.375 0.34063 0.9044 1.4718 0.9786 1195009 ChemDiv3_004936 COc1ccc(cc1)c2cc(=O)c3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A09 compound treatment 0.385 0.35252 0.7138 0.0 -0.033946 -0.0835 0.538 0.50363 1.3372 1.136 0.7483 3024428 ChemDiv3_004937 CC(C)(C)C(=O)NC(=S)Nc1ccc2C(=O)OCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A10 compound treatment -0.385 -0.41748 -0.8454 -0.25 -0.28395 -0.6988 -0.267 -0.30137 -0.8002 -1.3535 -0.9969 3119565 ChemDiv3_004938 CCOC(=O)c1cnc2c(cccc2c1N3CCN(C)CC3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A11 compound treatment -0.385 -0.41748 -0.8454 -0.462 -0.49595 -1.2205 -0.267 -0.30137 -0.8002 -1.6548 -0.9811 3024430 ChemDiv3_004939 CCOc1ccc(/C=C/2\N(CC(=O)OC)C(=S)N(C)C2=O)c(OCC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A12 compound treatment 0.786 0.75352 1.5258 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.3842 0.9929 3119566 ChemDiv3_004940 COC(=O)c1sc(c(C(=O)OC)c1C)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A13 compound treatment 1.0 0.96752 1.9592 1.0 0.96605 2.3775 1.286 1.2516 2.9241 4.192 0.9869 3024433 ChemDiv3_004941 COC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A14 compound treatment 0.48 0.44752 0.9062 1.909 1.8751 3.2267 0.786 0.75163 1.9957 3.5384 0.9071 3119567 ChemDiv3_004942 COc1cc(/C=C/C(=O)\C=C\c2ccc(cc2)N(C)C)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A15 compound treatment 0.111 0.078522 0.159 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.1003 0.4736 1280049 ChemDiv3_004943 CC1(C)CC(=O)C(C(=S)Nc2ccccc2)C(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A16 compound treatment -0.66 -0.69248 -1.4022 1.364 1.3301 2.7892 0.692 0.65763 1.7462 1.8089 0.5057 3119568 ChemDiv3_004944 S=C1NCN(Cc2ccccc2)CN1CC3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A17 compound treatment 0.727 0.69452 1.4064 0.313 0.27905 0.6868 0.211 0.17663 0.469 1.4792 0.9054 1874490 ChemDiv3_004945 CCC1(C)CC(CCN2C(=O)c3ccccc3C2=O)(CCO1)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A18 compound treatment 0.5 0.46752 0.9467 0.769 0.73505 1.809 0.538 0.50363 1.3372 2.3631 0.9682 3119569 ChemDiv3_004946 Cc1sc2ncnc(Oc3cccc(c3)C(F)(F)F)c2c1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A19 compound treatment 9.6 9.5675 3.9661 6.375 6.3411 4.5105 7.385 7.3506 4.9934 7.7769 0.9957 1524496 ChemDiv3_004947 NC(=O)NC(=O)CC1Nc2ccccc2NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A20 compound treatment 0.688 0.65552 1.3274 1.273 1.2391 2.6976 1.438 1.4036 3.0836 4.1042 0.953 1242544 ChemDiv3_004948 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A21 compound treatment 0.867 0.83452 1.6898 2.0 1.9661 3.2856 3.286 3.2516 4.1777 5.2846 0.9475 3024507 ChemDiv3_004949 CN(C)c1ccc(/C=C\2/N(C(=O)C)c3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A22 compound treatment 0.154 0.12152 0.2461 0.545 0.51105 1.2577 0.6 0.56563 1.5019 1.7353 0.8789 3119570 ChemDiv3_004950 C=CCNC(=N)SCc1nc2ccccc2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A23 mock treatment 0.286 0.25352 0.5134 0.0 -0.033946 -0.0835 0.188 0.15363 0.4079 0.4837 0.7317 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 A24 mock treatment -0.143 -0.17548 -0.3553 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.3145 0.4197 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B01 compound treatment 0.4 0.36752 0.7442 0.1 0.066054 0.1626 0.231 0.19663 0.5221 0.825 0.8933 3119571 ChemDiv3_004951 CCOC(=O)C1CCN(CC1)C(=C2C(=O)c3ccccc3C2=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B02 compound treatment 0.783 0.75052 1.5198 0.929 0.89505 2.2028 1.214 1.1796 2.8415 3.7897 0.9709 3024512 ChemDiv3_004952 CCc1ccc(/C=C/2\N(C)C(=S)N(C3CCCCC3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B03 compound treatment -0.722 -0.75448 -1.5278 -0.538 -0.57195 -1.4076 -0.167 -0.20137 -0.5347 -2.0034 -0.934 1481254 ChemDiv3_004953 CCOc1ccc2C(=CC(C)(C)[N+](C)(C)c2c1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B04 compound treatment -1.222 -1.2545 -2.5402 -0.9 -0.93395 -2.2985 0.133 0.098626 0.2619 -2.6424 -0.7691 1385231 ChemDiv3_004954 Cc1nn(S(=O)c2ccc3ccccc3c2)c(C)c1Sc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B05 compound treatment 0.205 0.17252 0.3493 0.308 0.27405 0.6745 0.6 0.56563 1.5019 1.4582 0.8664 1871664 ChemDiv3_004955 Clc1nc(nc(n1)N2CCCc3ccccc23)N4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B06 compound treatment 0.563 0.53052 1.0743 0.462 0.42805 1.0535 1.0 0.96563 2.564 2.7088 0.9112 3119572 ChemDiv3_004956 COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2c3ccccc3OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B07 compound treatment 0.846 0.81352 1.6473 0.273 0.23905 0.5883 0.385 0.35063 0.931 1.8283 0.9226 3024517 ChemDiv3_004957 CCOC(=O)C1=C(C)N=C2C(C1c3ccc(Br)cc3)C(=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B08 compound treatment 0.267 0.23452 0.4749 0.417 0.38305 0.9427 0.071 0.036626 0.0973 0.8746 0.8251 3119573 ChemDiv3_004958 CCc1ccc2N(C)C(=O)C(NC(=O)C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B09 compound treatment 0.5 0.46752 0.9467 0.615 0.58105 1.43 -0.125 -0.15937 -0.4232 1.1279 0.6385 3119574 ChemDiv3_004959 COC(=O)C/1=C(C)N(C(=O)\C1=C/c2cc(C)n(c2C)c3ccc(F)cc3)c4ccc(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B10 compound treatment -2.0 -2.0325 -4.1156 -1.8 -1.8339 -4.5134 -2.4 -2.4344 -6.4639 -8.7139 -0.9798 3024588 ChemDiv3_004960 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCCN2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B11 compound treatment 1.077 1.0445 2.0398 2.846 2.8121 3.7114 1.833 1.7986 3.4246 5.2976 0.9727 3024591 ChemDiv3_004961 Fc1cc(/C=C\2/NC(=O)NC2=O)ccc1N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B12 compound treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 -0.308 -0.34237 -0.9091 -0.8484 -0.8181 3119575 ChemDiv3_004962 CN1C(=O)c2ccc(cc2C1=O)c3nc4ccc(Cl)cc4c(=O)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B13 compound treatment 0.611 0.57852 1.1715 0.4 0.36605 0.9009 0.5 0.46563 1.2364 1.9103 0.9914 3024594 ChemDiv3_004963 CCOc1cc2OCOc2cc1/C=C\3/NC(=O)N(Cc4ccccc4)C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B14 compound treatment -0.036 -0.068478 -0.1387 -0.059 -0.092946 -0.2287 0.105 0.070626 0.1875 -0.1039 -0.3179 3119576 ChemDiv3_004964 CCOc1cc2OCOc2cc1/C=C(\C#N)/c3ccc(cc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B15 compound treatment 3.063 3.0305 3.1238 3.0 2.9661 3.7714 1.412 1.3776 3.0576 5.7463 0.9953 1217444 ChemDiv3_004965 COc1ccc(NCN2C(=O)CCC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B16 compound treatment 0.963 0.93052 1.8842 0.778 0.74405 1.8311 0.769 0.73463 1.9506 3.2713 0.9997 3119577 ChemDiv3_004966 CCOC(=O)c1nc(NCc2ccccc2)c3ccccc3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B17 compound treatment 0.224 0.19152 0.3878 1.083 1.0491 2.483 1.5 1.4656 3.1436 3.4724 0.8628 1165861 ChemDiv3_004967 Fc1ccc(NC(=O)Nc2ccc3COC(=O)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B18 compound treatment 0.188 0.15552 0.3149 0.308 0.27405 0.6745 0.846 0.81163 2.1551 1.8154 0.7963 3024598 ChemDiv3_004968 CC(C)(C)C(=O)C(=C1Nc2ccccc2N1)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B19 compound treatment 1.429 1.3965 2.348 -0.091 -0.12495 -0.3075 0.063 0.028626 0.076 1.222 0.5158 3024601 ChemDiv3_004969 CC(C)Cn1c(S)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B20 compound treatment 0.857 0.82452 1.6696 1.385 1.3511 2.8094 2.467 2.4326 3.8226 4.7929 0.953 3119578 ChemDiv3_004970 OC(=O)CCc1ccc(c2ccccc2)n1c3cccc(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B21 compound treatment -0.389 -0.42148 -0.8535 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 -0.2385 -0.2362 3119579 ChemDiv3_004971 Clc1cccc(Cc2cn3cc(nc3s2)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B22 compound treatment 0.125 0.092522 0.1874 0.3 0.26605 0.6548 0.368 0.33363 0.8859 0.9976 0.8928 3024603 ChemDiv3_004972 NC(=O)CSc1ccc2ccccc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B23 mock treatment 0.143 0.11052 0.2238 0.154 0.12005 0.2955 0.231 0.19663 0.5221 0.6012 0.939 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 B24 mock treatment 0.133 0.10052 0.2036 -0.077 -0.11095 -0.273 -0.154 -0.18837 -0.5002 -0.3289 -0.5435 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C01 compound treatment -0.062 -0.094478 -0.1913 -0.182 -0.21595 -0.5315 -0.545 -0.57937 -1.5384 -1.3055 -0.7966 3119580 ChemDiv3_004973 COc1cc(cc(OC)c1OC)C(=O)/C=C/Nc2ccccc2C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C02 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.133 -0.16737 -0.4444 -0.2334 -0.5056 3024606 ChemDiv3_004974 Cc1ccc(NC(=O)/C=C\2/SC(=O)N(CN3CCCCC3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C03 compound treatment 0.133 0.10052 0.2036 -0.087 -0.12095 -0.2977 -0.536 -0.57037 -1.5145 -0.9287 -0.5965 1251629 ChemDiv3_004975 COc1ccc(cc1)c2cc3nc(C)cc(C)n3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C04 compound treatment 0.571 0.53852 1.0905 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.9119 0.7387 3024954 ChemDiv3_004976 CC(NC(CC(=C)C)c1ccco1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C05 compound treatment 0.52 0.48752 0.9872 0.818 0.78405 1.9296 0.923 0.88863 2.3595 3.0463 0.9508 3119581 ChemDiv3_004977 O=C(Nc1ccccc1)C2CCN(CC2)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C06 compound treatment 1.769 1.7365 2.5769 3.667 3.6331 3.9904 1.813 1.7786 3.4094 5.7601 0.9851 1157212 ChemDiv3_004978 COc1ccccc1NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C07 compound treatment 2.143 2.1105 2.7763 2.5 2.4661 3.5595 2.385 2.3506 3.7787 5.8396 0.992 3119582 ChemDiv3_004979 Cc1cc(C)nc(NC(=O)CSC(=S)N2CCOCC2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C08 compound treatment 2.0 1.9675 2.7054 1.923 1.8891 3.236 2.231 2.1966 3.6909 5.5612 0.9922 3119583 ChemDiv3_004980 COc1ccc(cc1)c2c/c(=N\C(CC(C)C)C(=O)O)/c3cc(C)ccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C09 compound treatment 1.154 1.1215 2.1151 1.083 1.0491 2.483 2.667 2.6326 3.9223 4.9193 0.9643 3024959 ChemDiv3_004981 O=C(COn1c(=O)n(COC(=O)c2ccccc2)c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C10 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0166 0.0696 1641003 ChemDiv3_004982 CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C11 compound treatment 0.438 0.40552 0.8212 0.571 0.53705 1.3217 0.214 0.17963 0.477 1.5126 0.9294 3024961 ChemDiv3_004983 COC(=O)CN/1C(=S)N(C)C(=O)\C1=C\c2ccc(o2)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C12 compound treatment 0.263 0.23052 0.4668 -0.077 -0.11095 -0.273 2.875 2.8406 4.0162 2.4306 0.5998 3119584 ChemDiv3_004984 COC(=O)c1sc(c(C(=O)OC)c1C)S(=O)(=O)N2CCN(CC2)c3ccccc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C13 compound treatment 1.813 1.7805 2.6029 1.083 1.0491 2.483 0.714 0.67963 1.8046 3.9782 0.9885 3024114 ChemDiv3_004985 CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C14 compound treatment 0.882 0.84952 1.7202 1.167 1.1331 2.5822 1.333 1.2986 2.9754 4.2018 0.9774 3119715 ChemDiv3_004986 CN(C)c1ccc(/C=C/C(=O)\C=C\c2ccc3OCOc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C15 compound treatment 0.48 0.44752 0.9062 0.159 0.12505 0.3078 0.359 0.32463 0.862 1.1985 0.9306 3024117 ChemDiv3_004987 CN(C)c1nc(nc(n1)N(CC=C)C#N)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C16 compound treatment 1.619 1.5865 2.4826 1.083 1.0491 2.483 1.5 1.4656 3.1436 4.6819 0.9934 3119716 ChemDiv3_004988 S=C1NCN(Cc2ccccc2)CN1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C17 compound treatment -0.143 -0.17548 -0.3553 0.167 0.13305 0.3275 -0.417 -0.45137 -1.1985 -0.7081 -0.5479 1723905 ChemDiv3_004989 COc1ccc(CN(CCC(c2ccco2)c3ccccc3)C(=O)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C18 compound treatment 1.083 1.0505 2.0459 1.333 1.2991 2.7587 1.316 1.2816 2.9571 4.4812 0.9888 3024121 ChemDiv3_004990 CC(C)C1N(CCCN1S(=O)(=O)c2ccc(C)cc2)/C(=N/S(=O)(=O)c3ccc(C)cc3)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C19 compound treatment 1.143 1.1105 2.1047 1.231 1.1971 2.6531 1.385 1.3506 3.0301 4.4963 0.9895 3119717 ChemDiv3_004991 O=S(=O)(C1c2ccccc2Oc3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C20 compound treatment 0.316 0.28352 0.5741 0.615 0.58105 1.43 0.2 0.16563 0.4398 1.411 0.8805 1300285 ChemDiv3_004992 CC(Sc1cc(C)c2ccccc2n1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C21 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.417 0.38263 1.016 0.6465 0.6238 3119718 ChemDiv3_004993 Clc1cccc(N/C=C/2\C(=O)Nc3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C22 compound treatment -0.067 -0.099478 -0.2014 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 -0.2351 -0.6091 3119719 ChemDiv3_004994 COC(=O)Cc1nn(c(O)c1/C=N/c2ccc(C)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C23 mock treatment 0.375 0.34252 0.6936 0.071 0.037054 0.0912 0.143 0.10863 0.2884 0.6196 0.8189 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 C24 mock treatment 0.125 0.092522 0.1874 0.077 0.043054 0.106 -0.067 -0.10137 -0.2692 0.0139 0.0404 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D01 compound treatment 0.087 0.054522 0.1104 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1644 -0.4822 3024125 ChemDiv3_004995 CC(=C1C(=O)c2ccccc2C1=O)NCc3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D02 compound treatment -0.125 -0.15748 -0.3189 0.417 0.38305 0.9427 0.0 -0.034374 -0.0913 0.3075 0.3077 3024172 ChemDiv3_004996 CN/1C(=S)N(C2CCCCC2)C(=O)\C1=C\c3cc(C)n(c3C)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D03 compound treatment 1.0 0.96752 1.9592 0.471 0.43705 1.0756 0.571 0.53663 1.4249 2.5748 0.9714 1532710 ChemDiv3_004997 Cc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D04 compound treatment -0.5 -0.53248 -1.0782 -0.4 -0.43395 -1.068 -0.273 -0.30737 -0.8162 -1.7103 -0.9926 3024176 ChemDiv3_004998 Cc1nn(C(=O)c2cc3CCCCc3s2)c(C)c1Sc4ccc(Br)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D05 compound treatment 1.25 1.2175 2.2023 1.071 1.0371 2.4682 1.0 0.96563 2.564 4.1769 0.998 1871526 ChemDiv3_004999 Nc1nc(CSC(=S)N2CCCCC2)nc(Nc3ccccc3)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D06 compound treatment 0.941 0.90852 1.8397 0.709 0.67505 1.6613 1.188 1.1536 2.8104 3.6439 0.9724 3119720 ChemDiv3_005000 CCOc1ccccc1n2c(SCC(=O)c3ccc4OCCOc4c3)nc(O)cc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D07 compound treatment 0.0 -0.032478 -0.0658 -0.2 -0.23395 -0.5758 -0.067 -0.10137 -0.2692 -0.5258 -0.8229 3024181 ChemDiv3_005001 Clc1cccc(c1)C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D08 compound treatment 0.87 0.83752 1.6959 2.55 2.5161 3.5831 1.529 1.4946 3.1708 4.8785 0.961 3119721 ChemDiv3_005002 COC(=O)Nc1c(C)nc2n(C)c3ccccc3n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D09 compound treatment 0.409 0.37652 0.7624 -0.062 -0.095946 -0.2361 0.313 0.27863 0.7398 0.731 0.6717 3119722 ChemDiv3_005003 CC/1=NN(C(=O)\C1=C\c2ccc3n(C)c(=O)n(C)c3c2)c4ccc(C)c(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D10 compound treatment 0.345 0.31252 0.6328 -0.25 -0.28395 -0.6988 -0.333 -0.36737 -0.9755 -0.6013 -0.4432 3024186 ChemDiv3_005004 Clc1ccccc1C(=O)NCCCn2ccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D11 compound treatment 3.889 3.8565 3.3349 6.5 6.4661 4.5265 3.786 3.7516 4.3408 7.045 0.9918 3119723 ChemDiv3_005005 Cc1cc(/C=C\2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1c4ccc(cc4)S(=O)(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D12 compound treatment 1.0 0.96752 1.9592 0.35 0.31605 0.7778 0.029 -0.0053742 -0.0143 1.572 0.7457 1402147 ChemDiv3_005006 Cc1c(C)c2ccccc2n1CCc3ccc(C)nc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D13 compound treatment -0.97 -1.0025 -2.0299 -0.5 -0.53395 -1.3141 -0.692 -0.72637 -1.9287 -3.0442 -0.9842 3024189 ChemDiv3_005007 CN1C(=O)/C(=C/c2ccc(Cl)cc2)/N(C)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D14 compound treatment -0.125 -0.15748 -0.3189 0.286 0.25205 0.6203 0.077 0.042626 0.1132 0.2394 0.3388 3024228 ChemDiv3_005008 Cc1nc2ncnn2c(O)c1NS(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D15 compound treatment 1.154 1.1215 2.1151 1.167 1.1331 2.5822 1.091 1.0566 2.6884 4.2641 0.9949 3119724 ChemDiv3_005009 COc1ccc(cc1)N(C2CC(=O)N(C2=O)c3ccc(OC)cc3)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D16 compound treatment 0.5 0.46752 0.9467 0.455 0.42105 1.0362 0.455 0.42063 1.1169 1.7897 0.9977 3024235 ChemDiv3_005010 CCOC(=O)c1nc(Nc2cccc(C)c2C)c3ccccc3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D17 compound treatment 0.941 0.90852 1.8397 1.188 1.1541 2.6059 1.333 1.2986 2.9754 4.2845 0.9822 1305881 ChemDiv3_005011 COc1ccc(NC(=O)Nc2ccc3COC(=O)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D18 compound treatment 0.4 0.36752 0.7442 0.235 0.20105 0.4948 0.0 -0.034374 -0.0913 0.6626 0.7376 3119725 ChemDiv3_005012 CCc1ccc(Oc2c(oc3c(CN4CCCCC4)c(O)ccc3c2=O)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D19 compound treatment 1.588 1.5555 2.4619 1.231 1.1971 2.6531 1.308 1.2736 2.9483 4.6553 0.9972 3024238 ChemDiv3_005013 CCn1c(S)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D20 compound treatment 1.421 1.3885 2.3419 3.429 3.3951 3.919 2.533 2.4986 3.8566 5.8413 0.9774 1388420 ChemDiv3_005014 COC(=O)c1ccc(cc1)C2Nc3cccc4cccc(N2)c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D21 compound treatment -0.2 -0.23248 -0.4708 0.235 0.20105 0.4948 0.714 0.67963 1.8046 1.0558 0.5472 1523877 ChemDiv3_005015 CC(C)c1nc2ccccc2n1C(=O)c3ccccc3C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D22 compound treatment 0.667 0.63452 1.2849 1.125 1.0911 2.5335 0.8 0.76563 2.0329 3.3782 0.9671 3024241 ChemDiv3_005016 Cc1noc(C)c1CSc2ccc3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D23 mock treatment 0.3 0.26752 0.5417 0.138 0.10405 0.2561 0.071 0.036626 0.0973 0.5168 0.8513 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 D24 mock treatment -0.19 -0.22248 -0.4505 0.353 0.31905 0.7852 -0.01 -0.044374 -0.1178 0.1252 0.1372 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E01 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.3048 -0.5476 3119726 ChemDiv3_005017 CCc1ccc(cc1)C(=O)/C=C/Nc2ccc(C)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E02 compound treatment 0.182 0.14952 0.3028 0.182 0.14805 0.3644 0.125 0.090626 0.2406 0.5241 0.9864 3024284 ChemDiv3_005018 COc1ccc(/C=C\2/SC(=O)N(CC(=O)NCCO)C2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E03 compound treatment -0.579 -0.61148 -1.2382 -1.083 -1.1169 -2.7489 -1.0 -1.0344 -2.7465 -3.8876 -0.9532 3119727 ChemDiv3_005019 Cc1cc(c2ccccc2)n3ncc(c4ccccc4)c3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E04 compound treatment -1.149 -1.1815 -2.3924 0.091 0.057054 0.1404 0.538 0.50363 1.3372 -0.5281 -0.1924 3024286 ChemDiv3_005020 CC(=O)N1c2c(ccc3ccccc23)C(=CC1(C)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E05 compound treatment 0.048 0.015522 0.0314 -0.211 -0.24495 -0.6028 0.167 0.13263 0.3522 -0.1266 -0.1811 3119728 ChemDiv3_005021 O=C(NCc1ccccc1)C2CCN(CC2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E06 compound treatment 3.125 3.0925 3.1422 1.429 1.3951 2.8507 2.667 2.6326 3.9223 5.7246 0.9908 3119729 ChemDiv3_005022 COC(=O)c1ccc(Oc2nc(Nc3cccc(C)c3C)nc(n2)N4CCC(C)CC4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E07 compound treatment 1.067 1.0345 2.0296 0.778 0.74405 1.8311 1.462 1.4276 3.1072 4.023 0.9721 3024291 ChemDiv3_005023 COc1ccc(NCC(=O)n2c3ccccc3c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E08 compound treatment 1.882 1.8495 2.6421 3.273 3.2391 3.8683 3.429 3.3946 4.2277 6.1996 0.9825 3119730 ChemDiv3_005024 CCC(/N=c/1\cc(oc2ccc(C)cc12)c3ccc(OC)cc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E09 compound treatment 0.857 0.82452 1.6696 0.667 0.63305 1.558 0.733 0.69863 1.855 2.9344 0.9974 3024295 ChemDiv3_005025 CCN1C(=O)/C(=N/O)/N(CC)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E10 compound treatment 0.692 0.65952 1.3355 0.667 0.63305 1.558 1.267 1.2326 2.9027 3.3464 0.9414 1702577 ChemDiv3_005026 CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E11 compound treatment -1.143 -1.1755 -2.3803 -0.75 -0.78395 -1.9293 -0.5 -0.53437 -1.4189 -3.3073 -0.9795 3024297 ChemDiv3_005027 COC(=O)CN/1C(=S)N(C(=O)\C1=C\c2ccc(o2)c3ccc(Cl)cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E12 compound treatment 0.857 0.82452 1.6696 0.5 0.46605 1.147 0.385 0.35063 0.931 2.1637 0.9705 3024299 ChemDiv3_005028 Clc1ccccc1CSc2nc(=O)cc[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E13 compound treatment 5.25 5.2175 3.5735 8.25 8.2161 4.7121 4.688 4.6536 4.5705 7.4225 0.9931 3119731 ChemDiv3_005029 CC(C)n1c(=N)c(cc2c(=O)n3cccc(C)c3nc12)C(=O)NCCN4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E14 compound treatment -0.6 -0.63248 -1.2807 0.0 -0.033946 -0.0835 -0.235 -0.26937 -0.7153 -1.2006 -0.8171 3119732 ChemDiv3_005030 COc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1COc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E15 compound treatment 0.778 0.74552 1.5096 0.833 0.79905 1.9665 0.083 0.048626 0.1291 2.0815 0.8385 3024306 ChemDiv3_005031 CC(C)CCSc1nc(N)c2c(C)c(C)sc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E16 compound treatment -0.92 -0.95248 -1.9287 0.636 0.60205 1.4817 1.167 1.1326 2.7849 1.3498 0.3651 3119733 ChemDiv3_005032 Cc1cccc(c1)N2CN(Cc3ccco3)CNC2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E17 compound treatment 0.643 0.61052 1.2363 1.0 0.96605 2.3775 0.333 0.29863 0.7929 2.5442 0.9104 3024308 ChemDiv3_005033 Cc1ccc(cc1)C(CC(=O)O)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E18 compound treatment 0.533 0.50052 1.0135 0.357 0.32305 0.795 0.357 0.32263 0.8567 1.5388 0.9947 3119734 ChemDiv3_005034 Cc1nnc(s1)N2C(=N)S/C(=C\c3ccccc3Cl)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E19 compound treatment 2.0 1.9675 2.7054 0.643 0.60905 1.4989 1.083 1.0486 2.6778 3.9734 0.9712 3024312 ChemDiv3_005035 Clc1ccc(N/C=C/2\Nc3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E20 compound treatment 0.267 0.23452 0.4749 0.545 0.51105 1.2577 0.538 0.50363 1.3372 1.7724 0.9347 3119735 ChemDiv3_005036 Cc1cc(OCC[N+]2(C)CCCCC2)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E21 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.4244 0.675 3024315 ChemDiv3_005037 CC(C)N/C=C/1\C(=O)Nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E22 compound treatment 0.538 0.50552 1.0236 0.917 0.88305 2.1732 0.867 0.83263 2.2108 3.1221 0.9563 3119736 ChemDiv3_005038 COC(=O)CC/1=NN(C(=O)\C1=C\Nc2ccc(C)cc2)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E23 mock treatment 0.143 0.11052 0.2238 0.167 0.13305 0.3275 0.286 0.25163 0.6681 0.704 0.9061 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 E24 mock treatment 0.143 0.11052 0.2238 0.417 0.38305 0.9427 0.308 0.27363 0.7265 1.093 0.9025 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F01 compound treatment 1.1 1.0675 2.0628 1.364 1.3301 2.7892 1.364 1.3296 3.0083 4.5381 0.9883 3025240 ChemDiv3_005039 Sc1nnc(c2ccncc2)n1C3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F02 compound treatment 0.4 0.36752 0.7442 0.538 0.50405 1.2405 0.538 0.50363 1.3372 1.9179 0.9736 3025241 ChemDiv3_005040 CCc1ccc(/C=C/2\NC(=S)N(C3CCCCC3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F03 compound treatment 0.706 0.67352 1.3638 1.083 1.0491 2.483 2.0 1.9656 3.5441 4.2672 0.9405 1185203 ChemDiv3_005041 COc1ccc(CC(=O)N2c3ccccc3Sc4ccccc24)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F04 compound treatment -0.643 -0.67548 -1.3678 -1.0 -1.0339 -2.5446 -0.769 -0.80337 -2.1332 -3.4904 -0.972 3025242 ChemDiv3_005042 Cc1nn(CO)c(C)c1Sc2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F05 compound treatment 0.46 0.42752 0.8657 1.167 1.1331 2.5822 1.231 1.1966 2.8614 3.6427 0.9221 3025243 ChemDiv3_005043 CCN(CC)C(=S)SCc1nc(N)nc(Nc2ccccc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F06 compound treatment 0.081 0.048522 0.0983 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0442 -0.2798 3025244 ChemDiv3_005044 Cc1oc2cc(Br)c(O)c(Br)c2c1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F07 compound treatment 1.385 1.3525 2.314 1.182 1.1481 2.5991 1.357 1.3226 3.0009 4.5692 0.9943 1429843 ChemDiv3_005045 COc1ccc(cc1)C(=O)OC2=C(C(=O)c3ccccc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F08 compound treatment 1.417 1.3845 2.3389 1.727 1.6931 3.0983 1.25 1.2156 2.8834 4.8039 0.9934 3119737 ChemDiv3_005046 COc1ccc(cc1)n2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F09 compound treatment 0.533 0.50052 1.0135 0.75 0.71605 1.7622 0.313 0.27863 0.7398 2.0297 0.9382 3025245 ChemDiv3_005047 Cn1nc(c2ccc(N3CCCCC3)c(NC(=O)c4ccccc4)c2)c5ccccc5c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F10 compound treatment 0.615 0.58252 1.1796 0.75 0.71605 1.7622 0.714 0.67963 1.8046 2.7403 0.9841 3119738 ChemDiv3_005048 CCOC(=O)C1C(C2CCOC2=O)c3c(OC1=O)ccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F11 compound treatment -0.312 -0.34448 -0.6975 0.4 0.36605 0.9009 -0.083 -0.11737 -0.3117 -0.0625 -0.0529 3025246 ChemDiv3_005049 Clc1cccc(c1)N2C(=O)N/C(=C/c3ccccc3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F12 compound treatment -0.067 -0.099478 -0.2014 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.4619 -0.6238 1483558 ChemDiv3_005050 Brc1cccc2C(CC=C)NCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F13 compound treatment 0.45 0.41752 0.8455 0.667 0.63305 1.558 0.5 0.46563 1.2364 2.1014 0.9724 1345308 ChemDiv3_005051 CCOC(=O)c1sc(NN)nc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F14 compound treatment 0.625 0.59252 1.1998 0.462 0.42805 1.0535 0.75 0.71563 1.9002 2.398 0.9662 3119883 ChemDiv3_005052 FC(F)(F)c1cc(nc(SCC(=O)N2CCCCC2)c1C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F15 compound treatment 0.25 0.21752 0.4405 0.917 0.88305 2.1732 0.538 0.50363 1.3372 2.2811 0.8809 3025247 ChemDiv3_005053 Clc1ccccc1NC(=O)c2cc(nc3ccccc23)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F16 compound treatment -0.414 -0.44648 -0.9041 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -1.2648 -0.9787 3119884 ChemDiv3_005054 COc1ccc(/C=C/2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F17 compound treatment 0.447 0.41452 0.8394 1.273 1.2391 2.6976 0.857 0.82263 2.1843 3.3032 0.925 1705934 ChemDiv3_005055 O=C(Nc1ccccc1)N2CCN3C(=O)c4ccccc4C23c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F18 compound treatment -0.111 -0.14348 -0.2905 -1.083 -1.1169 -2.7489 -0.875 -0.90937 -2.4146 -3.1489 -0.8579 3025248 ChemDiv3_005056 CCc1ccc(Oc2c(oc3c(CN(C)C)c(O)ccc3c2=O)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F19 compound treatment 0.25 0.21752 0.4405 -0.273 -0.30695 -0.7554 0.0 -0.034374 -0.0913 -0.2345 -0.2668 1681490 ChemDiv3_005057 CCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F20 compound treatment 1.286 1.2535 2.2333 2.9 2.8661 3.7329 2.286 2.2516 3.7231 5.5941 0.977 3119885 ChemDiv3_005058 COc1ccc(cc1)c2c3C(=O)CC(C)(C)Cc3nc4sc(C(=O)N5CCCCCC5)c(N)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F21 compound treatment -0.846 -0.87848 -1.7789 -0.917 -0.95095 -2.3403 -0.235 -0.26937 -0.7153 -2.7912 -0.9226 1693546 ChemDiv3_005059 Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F22 compound treatment 0.4 0.36752 0.7442 0.923 0.88905 2.188 0.929 0.89463 2.3754 3.0644 0.9246 3025249 ChemDiv3_005060 Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F23 mock treatment 0.278 0.24552 0.4972 -0.437 -0.47095 -1.159 0.167 0.13263 0.3522 -0.1788 -0.1366 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 F24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.375 -0.7333 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G01 compound treatment 0.176 0.14352 0.2906 0.545 0.51105 1.2577 0.286 0.25163 0.6681 1.2797 0.8804 3119886 ChemDiv3_005061 O/C(=C\1/CCC/C(=C\c2ccccc2)/C1=O)/C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G02 compound treatment 0.765 0.73252 1.4833 0.25 0.21605 0.5317 0.545 0.51063 1.3558 1.9462 0.9362 1563591 ChemDiv3_005062 S=C1NC2(CCS1)Oc3ccccc3C4CC(=NN42)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G03 compound treatment -0.411 -0.44348 -0.898 -0.24 -0.27395 -0.6742 1.281 1.2466 2.9185 0.7773 0.2486 3025250 ChemDiv3_005063 CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G04 compound treatment 0.4 0.36752 0.7442 0.25 0.21605 0.5317 0.231 0.19663 0.5221 1.0381 0.9857 3119887 ChemDiv3_005064 CC(=C)CC(Nc1ccccc1F)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G05 compound treatment 0.714 0.68152 1.38 0.583 0.54905 1.3512 0.583 0.54863 1.4567 2.418 0.9995 3025251 ChemDiv3_005065 CCOc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G06 compound treatment 0.308 0.27552 0.5579 0.067 0.033054 0.0813 1.0 0.96563 2.564 1.8494 0.7045 3119888 ChemDiv3_005066 FC(F)(F)c1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G07 compound treatment 1.0 0.96752 1.9592 1.077 1.0431 2.4756 1.308 1.2736 2.9483 4.2627 0.9868 3025252 ChemDiv3_005067 Cc1ccc(cc1)c2csc(n2)N3C(=O)CN=C3SCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G08 compound treatment 0.76 0.72752 1.4732 0.5 0.46605 1.147 0.55 0.51563 1.3691 2.3032 0.9948 3119889 ChemDiv3_005068 COc1ccc(/N=c/2\cc(oc3ccc(O)cc23)c4ccc(OC)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G09 compound treatment 2.235 2.2025 2.819 2.462 2.4281 3.5412 2.75 2.7156 3.9609 5.9589 0.9907 3119890 ChemDiv3_005069 CN/1C(=O)/C(=C/c2cccs2)/S\C1=N\c3ccc(cc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G10 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.4732 -0.8195 1551423 ChemDiv3_005070 CCN(CC)CC(O)COc1ccc(cc1C(C)(C)CC)C(C)(C)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G11 compound treatment 1.25 1.2175 2.2023 1.857 1.8231 3.1915 1.133 1.0986 2.7425 4.6975 0.9891 3119891 ChemDiv3_005071 CCN1C(=O)/C(=C/c2ccco2)/NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G12 compound treatment -0.35 -0.38248 -0.7745 -0.5 -0.53395 -1.3141 -0.286 -0.32037 -0.8507 -1.697 -0.9716 1281346 ChemDiv3_005072 COc1ccc(NC(=O)c2cc[nH]n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G13 compound treatment 0.412 0.37952 0.7685 0.083 0.049054 0.1207 -0.154 -0.18837 -0.5002 0.2246 0.2429 3119892 ChemDiv3_005073 CC(=O)N1N=C(OC1c2cccnc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G14 compound treatment 0.263 0.23052 0.4668 0.385 0.35105 0.864 0.167 0.13263 0.3522 0.9716 0.9314 3025253 ChemDiv3_005074 COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G15 compound treatment -0.423 -0.45548 -0.9223 -0.571 -0.60495 -1.4888 -0.478 -0.51237 -1.3605 -2.1775 -0.9819 1321601 ChemDiv3_005075 CC(C)Nc1nc(NC(C)C)nc(n1)N(n2cnnc2)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G16 compound treatment 0.769 0.73652 1.4914 1.615 1.5811 3.0113 1.933 1.8986 3.4976 4.619 0.9523 3025254 ChemDiv3_005076 CC(C)CN1CN(Cc2ccco2)CNC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G17 compound treatment 0.111 0.078522 0.159 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.2495 0.6116 3119893 ChemDiv3_005077 CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G18 compound treatment 3.308 3.2755 3.1938 2.733 2.6991 3.6645 1.421 1.3866 3.0667 5.7303 0.997 3119894 ChemDiv3_005078 COC(=O)c1ccc(Oc2nc(Nc3ccccc3F)nc(n2)N4CCCCC4C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G19 compound treatment 0.308 0.27552 0.5579 0.667 0.63305 1.558 0.333 0.29863 0.7929 1.6794 0.9152 3025255 ChemDiv3_005079 Clc1c2C(=O)/C(=C/NCc3ccccc3)/Nc2ccc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G20 compound treatment 2.783 2.7505 3.0341 2.3 2.2661 3.4589 3.118 3.0836 4.1151 6.1246 0.9922 3119895 ChemDiv3_005080 CN1CCc2c(C1=O)n(CC(O)Cn3nc(C)c(Br)c3C)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G21 compound treatment 0.556 0.52352 1.0601 0.923 0.88905 2.188 0.5 0.46563 1.2364 2.5891 0.9492 3025256 ChemDiv3_005081 COc1ccc(/C=C/C(=O)CC(=O)c2ccccc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G22 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0809 0.2391 3119896 ChemDiv3_005082 O=C1OC(N2CCN(CCNC=C3C(=O)CC(CC3=O)c4ccccc4)CC2)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G23 mock treatment 0.421 0.38852 0.7867 0.133 0.099054 0.2438 -0.176 -0.21037 -0.5586 0.2725 0.2738 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 G24 mock treatment -0.05 -0.082478 -0.167 0.333 0.29905 0.736 0.143 0.10863 0.2884 0.495 0.6127 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H01 compound treatment 0.132 0.099522 0.2015 0.5 0.46605 1.147 0.294 0.25963 0.6894 1.1766 0.8694 3025257 ChemDiv3_005083 CC1(C)CC(CC(C)(C)N1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H02 compound treatment 0.875 0.84252 1.706 0.071 0.037054 0.0912 0.154 0.11963 0.3176 1.221 0.7026 3119897 ChemDiv3_005084 CCC1=[N+]([O-])C(C)(N(O)C1(C)C)/C(=N\O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H03 compound treatment 1.0 0.96752 1.9592 1.75 1.7161 3.1154 0.909 0.87463 2.3223 4.2706 0.9814 1599271 ChemDiv3_005085 Cc1ccc(SCC(=O)n2c3ccccc3c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H04 compound treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.6451 -0.8763 3119898 ChemDiv3_005086 CCN1C(=O)/C(=C\c2cccc3C(=O)c4ccccc4-c32)/OC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H05 compound treatment 0.2 0.16752 0.3392 0.067 0.033054 0.0813 0.667 0.63263 1.6798 1.2126 0.7068 3119899 ChemDiv3_005087 Cc1ccc(Nc2nc(N)nc(CC(=O)CSc3nc4ccccc4s3)n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H06 compound treatment -0.25 -0.28248 -0.572 0.167 0.13305 0.3275 -0.062 -0.096374 -0.2559 -0.2889 -0.4087 3025258 ChemDiv3_005088 CCOC(=O)c1nc(N)c(=O)n(n1)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H07 compound treatment 0.5 0.46752 0.9467 0.385 0.35105 0.864 0.538 0.50363 1.3372 1.8174 0.9812 1535790 ChemDiv3_005089 Cc1ccc(cc1)C(=O)OC2=C(C(=O)c3ccccc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H08 compound treatment 0.421 0.38852 0.7867 1.333 1.2991 2.7587 0.714 0.67963 1.8046 3.0888 0.9114 3025259 ChemDiv3_005090 O=C1c2ncn(c2C(=O)c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H09 compound treatment -0.136 -0.16848 -0.3412 0.941 0.90705 2.2323 0.571 0.53663 1.4249 1.9145 0.717 3119900 ChemDiv3_005091 CS(=O)(=O)Nc1cc(ccc1N2CCOCC2)c3nnc(Nc4ccccc4)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H10 compound treatment 0.714 0.68152 1.38 0.563 0.52905 1.302 0.5 0.46563 1.2364 2.2623 0.999 3025260 ChemDiv3_005092 CCOC(=O)C1C(c2cc(Br)ccc2OC1=O)C3(CCCCC3)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H11 compound treatment 2.0 1.9675 2.7054 0.833 0.79905 1.9665 1.684 1.6496 3.3067 4.6064 0.9794 3119901 ChemDiv3_005093 CCN(CC)c1ccc(cc1)n2c(C)cc(/C=C\3/NC(=O)N(Cc4ccccc4F)C3=O)c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H12 compound treatment 0.72 0.68752 1.3922 0.125 0.091054 0.2241 0.25 0.21563 0.5725 1.2637 0.8303 1277443 ChemDiv3_005094 COc1ccc(cc1)n2c(N)c(c3nc4ccccc4s3)c5nc(C#N)c(C#N)nc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H13 compound treatment -0.108 -0.14048 -0.2845 -0.263 -0.29695 -0.7308 0.0 -0.034374 -0.0913 -0.6389 -0.8092 3119902 ChemDiv3_005095 CCN1C(=O)/C(=C/c2ccc(Cl)cc2)/NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H14 compound treatment 0.278 0.24552 0.4972 0.5 0.46605 1.147 0.455 0.42063 1.1169 1.5941 0.9509 1602494 ChemDiv3_005096 O=C(CSc1nc2CCCCc2cc1C#N)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H15 compound treatment 0.0 -0.032478 -0.0658 0.462 0.42805 1.0535 0.455 0.42063 1.1169 1.2151 0.7907 3025261 ChemDiv3_005097 Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H16 compound treatment -1.286 -1.3185 -2.6698 -0.727 -0.76095 -1.8727 -0.583 -0.61737 -1.6393 -3.5691 -0.9778 3119903 ChemDiv3_005098 COc1ccc(/C=C/2\Oc3cc(OCc4cccc(C)c4)ccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H17 compound treatment 0.263 0.23052 0.4668 0.571 0.53705 1.3217 0.333 0.29863 0.7929 1.4904 0.9254 1119051 ChemDiv3_005099 CC1(C)NC(=O)N(CC(O)Cn2c3ccccc3c4ccccc24)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H18 compound treatment 0.875 0.84252 1.706 1.0 0.96605 2.3775 1.059 1.0246 2.6458 3.8852 0.9848 3025262 ChemDiv3_005100 COc1ccc(CCNC(=O)COc2ccc3c(=O)c(coc3c2)c4ccccc4)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H19 compound treatment -0.053 -0.085478 -0.1731 0.308 0.27405 0.6745 0.308 0.27363 0.7265 0.7089 0.7045 3120046 ChemDiv3_005101 Clc1ccc(CSc2nc3ccccc3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H20 compound treatment 0.789 0.75652 1.5319 3.313 3.2791 3.8816 1.071 1.0366 2.6619 4.6623 0.9419 3025263 ChemDiv3_005102 Cc1nc2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H21 compound treatment 7.619 7.5865 3.8288 0.188 0.15405 0.3791 -0.062 -0.096374 -0.2559 2.2817 0.5917 3120047 ChemDiv3_005103 CS(=O)(=O)N1CCC(CC1)C(=O)NCCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H22 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.2163 0.398 3120048 ChemDiv3_005104 O=C(CSc1nnc2ccccn12)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H23 mock treatment 0.167 0.13452 0.2724 0.357 0.32305 0.795 -0.211 -0.24537 -0.6515 0.2401 0.2258 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 H24 mock treatment 0.2 0.16752 0.3392 0.133 0.099054 0.2438 -0.143 -0.17737 -0.471 0.0647 0.1027 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I01 compound treatment 0.688 0.65552 1.3274 0.25 0.21605 0.5317 0.412 0.37763 1.0027 1.6523 0.9461 1405649 ChemDiv3_005105 COc1cccc(NC(=O)COc2ccc(cc2)N3CC(CC3=O)C(=O)NCC(C)C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I02 compound treatment 0.625 0.59252 1.1998 0.182 0.14805 0.3644 0.067 0.032626 0.0866 0.9531 0.7583 1546533 ChemDiv3_005106 Cc1ccc(cc1)N2C(=O)C3Sc4[nH]c(=O)sc4C(C3C2=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I03 compound treatment -0.053 -0.085478 -0.1731 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.018 0.0507 1209298 ChemDiv3_005107 CCOC(=O)c1cnc2c(cnn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I04 compound treatment -0.635 -0.66748 -1.3516 0.75 0.71605 1.7622 0.167 0.13263 0.3522 0.4404 0.1959 1582005 ChemDiv3_005108 Cc1ccc(cc1)N2CC3(OC4C=C3)C(C4C(=O)O)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I05 compound treatment 0.097 0.064522 0.1307 0.071 0.037054 0.0912 1.0 0.96563 2.564 1.6084 0.6261 3120049 ChemDiv3_005109 CCc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccccc3C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I06 compound treatment 0.333 0.30052 0.6085 0.5 0.46605 1.147 0.643 0.60863 1.616 1.9466 0.939 3025264 ChemDiv3_005110 Brc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I07 compound treatment 2.467 2.4345 2.9174 1.8 1.7661 3.1516 4.167 4.1326 4.4464 6.0711 0.9821 3120050 ChemDiv3_005111 N/C(=N\c1nc(=O)c2CCCCc2[nH]1)/Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I08 compound treatment -1.0 -1.0325 -2.0907 -0.818 -0.85195 -2.0967 -0.846 -0.88037 -2.3376 -3.7672 -0.9986 3120051 ChemDiv3_005112 COc1ccc(cc1)c2c/c(=N\c3ccc(C)cc3C)/c4cc(O)ccc4o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I09 compound treatment 0.462 0.42952 0.8698 0.5 0.46605 1.147 0.5 0.46563 1.2364 1.8782 0.9898 3025265 ChemDiv3_005113 CCN/1C(=O)CS\C1=N\c2cccc(c2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I10 compound treatment 0.385 0.35252 0.7138 0.667 0.63305 1.558 0.4 0.36563 0.9708 1.8721 0.9505 1298232 ChemDiv3_005114 O=C(Oc1cccc2cccnc12)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I11 compound treatment -0.8 -0.83248 -1.6857 -0.571 -0.60495 -1.4888 -0.308 -0.34237 -0.9091 -2.3577 -0.9719 3120052 ChemDiv3_005115 CCCCN1C(=O)S/C(=C\c2cc(C)n(C)c2C)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I12 compound treatment 0.385 0.35252 0.7138 0.167 0.13305 0.3275 0.286 0.25163 0.6681 0.9869 0.9572 1336653 ChemDiv3_005116 CCC(=O)n1ccc(n1)C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I13 compound treatment 0.867 0.83452 1.6898 1.417 1.3831 2.8396 0.4 0.36563 0.9708 3.1756 0.9221 3025316 ChemDiv3_005117 CC(=O)N1N=C(OC21CCCC2)c3ccc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I14 compound treatment 0.421 0.38852 0.7867 0.25 0.21605 0.5317 0.2 0.16563 0.4398 1.0151 0.97 3025317 ChemDiv3_005118 Cc1ccc(cc1)C2NC(=S)NC(=C2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I15 compound treatment 0.0 -0.032478 -0.0658 -0.929 -0.96295 -2.3699 0.0 -0.034374 -0.0913 -1.4589 -0.6149 3025318 ChemDiv3_005119 COC(=O)NCCOc1nc(nc(n1)N(C)C)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I16 compound treatment 0.327 0.29452 0.5964 0.5 0.46605 1.147 1.083 1.0486 2.6778 2.5526 0.8584 3025319 ChemDiv3_005120 CCN1CNC(=S)N(C1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I17 compound treatment 0.0 -0.032478 -0.0658 0.385 0.35105 0.864 0.5 0.46563 1.2364 1.1746 0.778 3025320 ChemDiv3_005121 CC(C)c1ccc(C)cc1OCC(=O)Nn2c(=O)[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I18 compound treatment 2.75 2.7175 3.0227 -0.2 -0.23395 -0.5758 0.077 0.042626 0.1132 1.4781 0.48 3025321 ChemDiv3_005122 CCN(CC)c1ccc(cc1)c2cc(C(=O)O)c3c(ccc4ccccc43)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I19 compound treatment 1.0 0.96752 1.9592 0.444 0.41005 1.0092 0.333 0.29863 0.7929 2.1716 0.9272 3025322 ChemDiv3_005123 O=C/1Nc2ccccc2\C1=C\NCCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I20 compound treatment 0.167 0.13452 0.2724 0.2 0.16605 0.4087 0.154 0.11963 0.3176 0.5766 0.9858 3120053 ChemDiv3_005124 CN1CCc2c(C1=O)n(CC(O)CNCc3ccccc3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I21 compound treatment 0.286 0.25352 0.5134 0.615 0.58105 1.43 0.6 0.56563 1.5019 1.9891 0.9311 3025323 ChemDiv3_005125 O=c1cc(/C=C/c2ccccc2)oc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I22 compound treatment 0.857 0.82452 1.6696 0.5 0.46605 1.147 0.6 0.56563 1.5019 2.4933 0.9887 3120054 ChemDiv3_005126 CCCNC(=O)CSc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I23 mock treatment 0.467 0.43452 0.8799 0.231 0.19705 0.485 0.25 0.21563 0.5725 1.1185 0.9673 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 I24 mock treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.143 0.10863 0.2884 0.1983 0.6205 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J01 compound treatment -0.318 -0.35048 -0.7097 -0.167 -0.20095 -0.4945 -0.467 -0.50137 -1.3313 -1.4639 -0.9221 3025324 ChemDiv3_005127 CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J02 compound treatment 0.063 0.030522 0.0618 -0.091 -0.12495 -0.3075 -0.364 -0.39837 -1.0578 -0.7526 -0.6821 3120055 ChemDiv3_005128 CC1=[N+]([O-])C2(CCCC2)[N+](=C1c3ccccc3)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J03 compound treatment 0.25 0.21752 0.4405 0.692 0.65805 1.6195 1.273 1.2386 2.9095 2.8691 0.8542 3120056 ChemDiv3_005129 O=C(Nc1ccccc1)C2CC(=O)NC(=N2)Nc3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J04 compound treatment 1.348 1.3155 2.2846 1.5 1.4661 2.9146 1.273 1.2386 2.9095 4.6815 0.9941 3025325 ChemDiv3_005130 Cc1ccc(NS(=O)(=O)c2ccc3n(C(=O)Oc4ccccc4)c(=O)oc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J05 compound treatment 0.585 0.55252 1.1188 1.75 1.7161 3.1154 1.857 1.8226 3.4425 4.4322 0.928 3120057 ChemDiv3_005131 COc1ccc(Cl)cc1Nc2nc(N)nc(CC(=O)CSc3nc4ccccc4s3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J06 compound treatment 0.065 0.032522 0.0659 2.0 1.9661 3.2856 1.136 1.1016 2.7463 3.5205 0.822 1919405 ChemDiv3_005132 CCn1c2ccccc2c3nnc(S)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J07 compound treatment 1.071 1.0385 2.0337 1.182 1.1481 2.5991 1.417 1.3826 3.0627 4.443 0.9868 3025326 ChemDiv3_005133 Fc1ccc(cc1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J08 compound treatment 0.071 0.038522 0.078 0.417 0.38305 0.9427 2.2 2.1656 3.6723 2.7095 0.7145 3120058 ChemDiv3_005134 Cc1cccc(c1)C(=O)NCCCn2ccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J09 compound treatment 1.692 1.6595 2.5297 2.538 2.5041 3.5775 0.778 0.74363 1.9745 4.666 0.9709 3120059 ChemDiv3_005135 CCN(CC)C(=O)COc1ccc(cc1)c2nnc(Nc3ccc(OC)c(c3)C(=O)N)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J10 compound treatment 0.2 0.16752 0.3392 0.077 0.043054 0.106 0.071 0.036626 0.0973 0.3132 0.85 3025327 ChemDiv3_005136 CCCC(CCC)C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J11 compound treatment 1.667 1.6345 2.5138 1.571 1.5371 2.9752 1.308 1.2736 2.9483 4.8713 0.9972 1472732 ChemDiv3_005137 Cc1ccc(NC2CS(=O)(=O)C=C2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J12 compound treatment 0.067 0.034522 0.0699 0.083 0.049054 0.1207 -0.077 -0.11137 -0.2957 -0.0607 -0.1856 1452920 ChemDiv3_005138 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J13 compound treatment -0.105 -0.13748 -0.2784 -0.545 -0.57895 -1.4248 -0.167 -0.20137 -0.5347 -1.292 -0.8351 3120060 ChemDiv3_005139 CCOc1ccc(cc1)N2C(=O)/C(=C/c3ccccc3)/N(C)C2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J14 compound treatment 3.467 3.4345 3.2356 1.308 1.2741 2.7336 1.3 1.2656 2.9396 5.1435 0.9976 3025328 ChemDiv3_005140 CC(C)c1ccccc1Oc2coc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J15 compound treatment 1.611 1.5785 2.4773 0.929 0.89505 2.2028 0.833 0.79863 2.1205 3.9263 0.9977 1599429 ChemDiv3_005141 COc1ccc(cc1)c2cc(C(=O)OCC(=O)c3ccccc3)c4cccc(Cl)c4n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J16 compound treatment 0.619 0.58652 1.1877 0.583 0.54905 1.3512 0.545 0.51063 1.3558 2.2486 0.9982 3025329 ChemDiv3_005142 COc1cc(cc(OC)c1OC)C(=O)Oc2ccc3C(=O)COc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J17 compound treatment 0.0 -0.032478 -0.0658 1.1 1.0661 2.5037 0.846 0.81163 2.1551 2.6517 0.8026 3120061 ChemDiv3_005143 COCn1c(nc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J18 compound treatment 0.44 0.40752 0.8252 -0.143 -0.17695 -0.4355 0.16 0.12563 0.3336 0.4176 0.4214 1585270 ChemDiv3_005144 CCCc1cc(ccn1)c2nc(cs2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J19 compound treatment 0.917 0.88452 1.7911 1.1 1.0661 2.5037 1.333 1.2986 2.9754 4.1974 0.9804 3025330 ChemDiv3_005145 COc1ccc(CSc2nc3ccccc3s2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J20 compound treatment 0.526 0.49352 0.9993 0.5 0.46605 1.147 2.385 2.3506 3.7787 3.4208 0.8398 3120062 ChemDiv3_005146 Cc1nnc(SCCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J21 compound treatment 1.286 1.2535 2.2333 1.0 0.96605 2.3775 0.316 0.28163 0.7478 3.0938 0.9245 3025331 ChemDiv3_005147 CN/1C(=S)N(C2CCCCC2)C(=O)\C1=C\c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J22 compound treatment 2.467 2.4345 2.9174 2.917 2.8831 3.7396 1.214 1.1796 2.8415 5.484 0.9919 3120063 ChemDiv3_005148 O=C(CCSc1nnc2ccccn12)Nc3cccc(c3)c4nc5ccccc5s4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J23 mock treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.2038 0.5619 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 J24 mock treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.2048 0.3766 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K01 compound treatment 0.467 0.43452 0.8799 0.167 0.13305 0.3275 0.273 0.23863 0.6336 1.0629 0.9384 3120064 ChemDiv3_005149 COc1ccc(cc1)N2CC(CC2=O)C(=O)OCC(=O)Nc3ccccc3C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K02 compound treatment -0.125 -0.15748 -0.3189 -0.571 -0.60495 -1.4888 0.0 -0.034374 -0.0913 -1.0964 -0.7188 3025332 ChemDiv3_005150 Cc1ccccc1NC(CC=C)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K03 compound treatment -0.273 -0.30548 -0.6186 -0.071 -0.10495 -0.2583 0.231 0.19663 0.5221 -0.2048 -0.2411 3025333 ChemDiv3_005151 CC(C)(C)c1ccc(cc1)c2cc3ncc(c(N)n3n2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K04 compound treatment 1.725 1.6925 2.5502 0.368 0.33405 0.8221 0.636 0.60163 1.5975 2.8693 0.9198 1246311 ChemDiv3_005152 OC(=O)C1C2OC3(CN(CCc4ccccc4)C(=O)C13)C=C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K05 compound treatment 1.65 1.6175 2.5029 1.917 1.8831 3.232 0.333 0.29863 0.7929 3.7688 0.9051 3120065 ChemDiv3_005153 CC(C)CNC(=O)C1CCN(CC1)C(=O)c2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K06 compound treatment 2.0 1.9675 2.7054 1.111 1.0771 2.5169 1.429 1.3946 3.0747 4.7902 0.9965 1524928 ChemDiv3_005154 Cc1ccc(cc1)c2csc3ncnc(NCCC(=O)O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K07 compound treatment -0.385 -0.41748 -0.8454 -0.25 -0.28395 -0.6988 -0.154 -0.18837 -0.5002 -1.1803 -0.9791 3120066 ChemDiv3_005155 COc1cc(OC)cc(c1)C2=NC(C)(C)CO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K08 compound treatment 0.391 0.35852 0.726 0.5 0.46605 1.147 0.2 0.16563 0.4398 1.3353 0.9358 1424113 ChemDiv3_005156 CC(C)Oc1ccccc1Nc2ncnc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K09 compound treatment 1.0 0.96752 1.9592 1.462 1.4281 2.8808 1.0 0.96563 2.564 4.2747 0.9882 3120067 ChemDiv3_005157 Oc1ccc(/C=C/2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K10 compound treatment -0.222 -0.25448 -0.5153 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 -0.8706 -0.8305 3120068 ChemDiv3_005158 COc1ccc(CCN2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K11 compound treatment 0.15 0.11752 0.238 1.429 1.3951 2.8507 0.313 0.27863 0.7398 2.2104 0.7481 3025334 ChemDiv3_005159 C=CCn1cc(C=C2C(=O)OC(OC2=O)c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K12 compound treatment 0.3 0.26752 0.5417 0.357 0.32305 0.795 0.357 0.32263 0.8567 1.2664 0.9831 1125429 ChemDiv3_005160 Clc1ccc(C(=O)n2ccc(n2)C(=O)N3CCCCC3)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K13 compound treatment 5.333 5.3005 3.5851 3.846 3.8121 4.0401 2.5 2.4656 3.8398 6.6193 0.9988 3025335 ChemDiv3_005161 O=C(Nc1cccc2cccnc12)/C=C/c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K14 compound treatment 0.789 0.75652 1.5319 0.345 0.31105 0.7655 0.75 0.71563 1.9002 2.4235 0.9474 3117769 ChemDiv3_005162 CC1C/C(=C\c2ccc(Cl)cc2)/C3=C(C1)C(NC(=S)N3)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K15 compound treatment 0.056 0.023522 0.0476 -0.588 -0.62195 -1.5306 0.5 0.46563 1.2364 -0.1424 -0.0724 1289908 ChemDiv3_005163 CCNc1nc(Oc2ccc(cc2)C(=O)OC)nc(SC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K16 compound treatment 0.686 0.65352 1.3233 0.167 0.13305 0.3275 0.048 0.013626 0.0362 0.974 0.7142 3117770 ChemDiv3_005164 CCN1CNC(=S)N(C1)C2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K17 compound treatment 0.611 0.57852 1.1715 0.455 0.42105 1.0362 0.667 0.63263 1.6798 2.2444 0.9779 1050895 ChemDiv3_005165 Cc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K18 compound treatment 0.615 0.58252 1.1796 0.6 0.56605 1.3931 0.435 0.40063 1.0638 2.0995 0.9937 3117771 ChemDiv3_005166 Cc1ccc(NC(=O)CCn2nnc(n2)c3ccc(OCc4ccccc4F)cc3)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K19 compound treatment 0.846 0.81352 1.6473 0.636 0.60205 1.4817 0.5 0.46563 1.2364 2.5203 0.9933 3025336 ChemDiv3_005167 Cc1ccccc1N/C=C/2\C(=O)Nc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K20 compound treatment 0.941 0.90852 1.8397 0.636 0.60205 1.4817 0.786 0.75163 1.9957 3.0698 0.9927 3117772 ChemDiv3_005168 O=C1OC(N2CCc3ccccc3C2)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K21 compound treatment 0.556 0.52352 1.0601 0.429 0.39505 0.9722 0.692 0.65763 1.7462 2.1815 0.9643 3117773 ChemDiv3_005169 Cc1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K22 compound treatment -0.75 -0.78248 -1.5845 -0.176 -0.20995 -0.5167 0.133 0.098626 0.2619 -1.0619 -0.6295 3025337 ChemDiv3_005170 Cc1ccc(cc1)S(=O)(=O)CC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K23 mock treatment 0.5 0.46752 0.9467 0.067 0.033054 0.0813 0.267 0.23263 0.6177 0.9502 0.8384 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 K24 mock treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.143 0.10863 0.2884 0.2835 0.7098 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L01 compound treatment 4.111 4.0785 3.3813 3.8 3.7661 4.0276 3.7 3.6656 4.315 6.7688 0.995 3117774 ChemDiv3_005171 NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L02 compound treatment -0.095 -0.12748 -0.2581 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.3594 -0.9294 3025338 ChemDiv3_005172 CCC1(C)[N+](=C(C)C(=[N+]1[O-])c2ccccc2)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L03 compound treatment 2.214 2.1815 2.8094 2.462 2.4281 3.5412 1.182 1.1476 2.8032 5.285 0.9936 3117775 ChemDiv3_005173 CCOc1ccc2NC(C)(C)c3ss/c(=N\c4ccc(NC(=O)C)cc4)/c3-c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L04 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.3509 0.7075 3117776 ChemDiv3_005174 CC(C)Cn1c2ccc(Br)cc2c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L05 compound treatment 0.217 0.18452 0.3736 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.0124 -0.0252 1871645 ChemDiv3_005175 COc1ccc(CC(=O)N(CC=C)c2nnc(s2)c3ccc(Cl)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L06 compound treatment 1.0 0.96752 1.9592 0.676 0.64205 1.5801 0.7 0.66563 1.7674 3.0638 0.9962 3117777 ChemDiv3_005176 CCc1ccc2[nH]c3nc(S)nnc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L07 compound treatment 2.286 2.2535 2.8417 0.133 0.099054 0.2438 2.6 2.5656 3.89 4.0273 0.8349 3117778 ChemDiv3_005177 CCc1ccc(cc1)N2NC(=O)/C(=C/c3ccc4n(C)c(=O)n(C)c4c3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L08 compound treatment -0.15 -0.18248 -0.3695 -0.267 -0.30095 -0.7406 -0.214 -0.24837 -0.6595 -1.0217 -0.9654 3025339 ChemDiv3_005178 CC(CN1C(C)CCCC1C)OC(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L09 compound treatment 0.179 0.14652 0.2967 0.125 0.091054 0.2241 -0.118 -0.15237 -0.4046 0.0671 0.1221 3117779 ChemDiv3_005179 O=C/1NC(=S)S\C1=C/c2c(NCc3ccco3)nc4ccccn4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L10 compound treatment 1.043 1.0105 2.0049 1.389 1.3551 2.8132 0.375 0.34063 0.9044 3.3039 0.9252 3025340 ChemDiv3_005180 CCC(=O)Oc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L11 compound treatment 0.85 0.81752 1.6554 0.944 0.91005 2.2397 0.765 0.73063 1.94 3.3689 0.9926 3117780 ChemDiv3_005181 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L12 compound treatment 0.043 0.010522 0.0213 0.059 0.025054 0.0617 0.071 0.036626 0.0973 0.104 0.8885 3025341 ChemDiv3_005182 OC(=O)c1cc(/N=C\c2ccc(N3CCCC3)c(F)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L13 compound treatment 0.692 0.65952 1.3355 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 0.1979 0.1224 3117781 ChemDiv3_005183 CN/1C(=S)N(C(=O)\C1=C\c2ccccc2O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L14 compound treatment 0.381 0.34852 0.7057 0.462 0.42805 1.0535 0.083 0.048626 0.1291 1.0902 0.8554 3117782 ChemDiv3_005184 Cc1ccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L15 compound treatment -0.064 -0.096478 -0.1954 0.357 0.32305 0.795 -0.091 -0.12537 -0.3329 0.154 0.1743 3025342 ChemDiv3_005185 CCCC/1=NN(C(=O)\C1=C\c2ccc3OCOc3c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L16 compound treatment 1.125 1.0925 2.0873 0.308 0.27405 0.6745 0.75 0.71563 1.9002 2.6916 0.9274 1224155 ChemDiv3_005186 CC(Oc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L17 compound treatment 0.393 0.36052 0.73 0.8 0.76605 1.8853 0.692 0.65763 1.7462 2.5181 0.9426 1151018 ChemDiv3_005187 CCCCn1c(nc2ccccc12)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L18 compound treatment 0.867 0.83452 1.6898 0.795 0.76105 1.873 0.762 0.72763 1.932 3.1725 0.9984 3117783 ChemDiv3_005188 Cc1ncc2COC(C)(C)OCc2c1OC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L19 compound treatment 0.632 0.59952 1.214 2.214 2.1801 3.4122 2.857 2.8226 4.0084 4.9852 0.9228 3025343 ChemDiv3_005189 NC(=O)/C(=C\1/Oc2c(S1)cc(O)cc2c3ccccc3)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L20 compound treatment 0.75 0.71752 1.4529 2.938 2.9041 3.7477 6.467 6.4326 4.8789 5.8194 0.9206 3117784 ChemDiv3_005190 COc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L21 compound treatment -0.519 -0.55148 -1.1167 -0.28 -0.31395 -0.7726 -0.167 -0.20137 -0.5347 -1.3995 -0.959 3117785 ChemDiv3_005191 CCCN1C(=O)/C(=C/c2ccc(CC)cc2)/NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L22 compound treatment 0.619 0.58652 1.1877 0.15 0.11605 0.2856 0.529 0.49463 1.3134 1.6089 0.897 3025344 ChemDiv3_005192 O=C(CSc1nnc2ccc3ccccc3n12)NCC4CCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L23 mock treatment 0.19 0.15752 0.319 -0.211 -0.24495 -0.6028 0.211 0.17663 0.469 0.1069 0.1291 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 L24 mock treatment -0.115 -0.14748 -0.2986 -0.176 -0.20995 -0.5167 -0.286 -0.32037 -0.8507 -0.9619 -0.9256 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M01 compound treatment 0.211 0.17852 0.3615 1.0 0.96605 2.3775 0.214 0.17963 0.477 1.8567 0.7573 3117786 ChemDiv3_005193 OC(=O)CCc1ccc(c2ccccc2)n1NC(=O)c3ccccc3Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M02 compound treatment 1.684 1.6515 2.5246 0.938 0.90405 2.2249 2.611 2.5766 3.8954 4.9912 0.9696 3025345 ChemDiv3_005194 Cc1ccc(o1)c2cccc(c2)n3c(C)ccc3c4cccc(N)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M03 compound treatment -0.133 -0.16548 -0.3351 -0.25 -0.28395 -0.6988 -0.154 -0.18837 -0.5002 -0.8857 -0.9602 3117787 ChemDiv3_005195 COc1ccc(cc1)C2=C/C(=C/c3ccccc3)/C(=O)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M04 compound treatment -0.316 -0.34848 -0.7056 -0.118 -0.15195 -0.3739 -0.296 -0.33037 -0.8772 -1.1298 -0.9524 3025395 ChemDiv3_005196 CC1CC2N(C(=O)c3c2cccc3C(=O)O)c4ccc(F)cc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M05 compound treatment 0.6 0.56752 1.1492 0.769 0.73505 1.809 0.769 0.73463 1.9506 2.8341 0.978 3025396 ChemDiv3_005197 CCc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M06 compound treatment 2.308 2.2755 2.8513 0.9 0.86605 2.1314 0.667 0.63263 1.6798 3.8466 0.9772 1364255 ChemDiv3_005198 CCCC(=O)Oc1ccc2oc(cc(=O)c2c1)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M07 compound treatment 0.6 0.56752 1.1492 0.4 0.36605 0.9009 0.583 0.54863 1.4567 2.0247 0.9816 3025397 ChemDiv3_005199 CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c4ccccc24)/C(=O)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M08 compound treatment 0.643 0.61052 1.2363 0.818 0.78405 1.9296 0.6 0.56563 1.5019 2.6949 0.9836 3025398 ChemDiv3_005200 CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCOC(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M09 compound treatment 0.471 0.43852 0.888 0.364 0.33005 0.8123 0.692 0.65763 1.7462 1.9898 0.9383 3025399 ChemDiv3_005201 COc1ccccc1/C=C/2\SC(=O)N(CC(=O)N3CCOCC3)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M10 compound treatment -0.077 -0.10948 -0.2217 0.417 0.38305 0.9427 0.231 0.19663 0.5221 0.7177 0.6524 3025400 ChemDiv3_005202 OC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M11 compound treatment -0.167 -0.19948 -0.4039 0.545 0.51105 1.2577 0.364 0.32963 0.8752 0.9983 0.63 3117788 ChemDiv3_005203 COc1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M12 compound treatment -0.818 -0.85048 -1.7222 -0.636 -0.66995 -1.6488 -0.6 -0.63437 -1.6844 -2.9187 -0.9998 3117789 ChemDiv3_005204 COc1ccc(/C=C/C(=O)C2CC2)cc1COc3cccc(C)c3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M13 compound treatment 0.611 0.57852 1.1715 0.235 0.20105 0.4948 0.786 0.75163 1.9957 2.1143 0.8934 3025401 ChemDiv3_005205 Nc1oc2cc3c(C(=O)OCC=C)c(N)oc3c(c4ccccc4)c2c1C(=O)OCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M14 compound treatment 0.5 0.46752 0.9467 0.636 0.60205 1.4817 0.684 0.64963 1.7249 2.3979 0.9735 3117790 ChemDiv3_005206 CC1C/C(=C\c2ccc(C)cc2)/C3=C(C1)C(NC(=S)N3)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M15 compound treatment -0.2 -0.23248 -0.4708 -0.4 -0.43395 -1.068 -0.167 -0.20137 -0.5347 -1.1971 -0.9325 3025402 ChemDiv3_005207 Cc1ccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M16 compound treatment -0.26 -0.29248 -0.5922 0.706 0.67205 1.654 0.259 0.22463 0.5964 0.9573 0.516 1419022 ChemDiv3_005208 S=C1NCN(CCc2ccccc2)CN1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M17 compound treatment 0.52 0.48752 0.9872 0.417 0.38305 0.9427 0.0 -0.034374 -0.0913 1.0615 0.7759 3117791 ChemDiv3_005209 N#Cc1nc(COc2ccccc2)oc1NCc3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M18 compound treatment -0.333 -0.36548 -0.7401 0.3 0.26605 0.6548 0.231 0.19663 0.5221 0.2522 0.2256 3025403 ChemDiv3_005210 Cn1nnc(n1)c2ccc(OCc3ccccc3F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M19 compound treatment 2.824 2.7915 3.048 1.3 1.2661 2.7255 2.583 2.5486 3.8816 5.5744 0.9887 3117792 ChemDiv3_005211 O=C/1Nc2ccccc2\C1=C\NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M20 compound treatment 0.357 0.32452 0.6571 0.364 0.33005 0.8123 0.667 0.63263 1.6798 1.8182 0.9191 3117793 ChemDiv3_005212 Cc1noc(NS(=O)(=O)c2ccc(NC3OC(=O)c4ccccc34)cc2)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M21 compound treatment 0.071 0.038522 0.078 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.5553 0.8643 3025404 ChemDiv3_005213 O=c1cc(oc2c1ccc3ccccc32)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M22 compound treatment -0.154 -0.18648 -0.3776 -0.417 -0.45095 -1.1098 -0.211 -0.24537 -0.6515 -1.2349 -0.9208 3025405 ChemDiv3_005214 CC(=C1C(=O)c2ccccc2C1=O)N3CCc4ccccc4C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M23 mock treatment 0.462 0.42952 0.8698 0.3 0.26605 0.6548 0.1 0.065626 0.1743 0.9808 0.8896 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 M24 mock treatment 0.167 0.13452 0.2724 0.182 0.14805 0.3644 0.4 0.36563 0.9708 0.9281 0.8657 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N01 compound treatment -0.333 -0.36548 -0.7401 -0.273 -0.30695 -0.7554 -0.667 -0.70137 -1.8623 -1.9386 -0.9052 3117794 ChemDiv3_005215 NS(=O)(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N02 compound treatment 0.286 0.25352 0.5134 0.273 0.23905 0.5883 0.462 0.42763 1.1355 1.2916 0.9373 3025406 ChemDiv3_005216 C/C(=[N+](/[O-])\C\1CCC/C1=N\O)/C(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N03 compound treatment 0.955 0.92252 1.868 0.462 0.42805 1.0535 0.286 0.25163 0.6681 2.0725 0.9226 3117795 ChemDiv3_005217 Sc1nnc(OCc2ccccc2)n1CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N04 compound treatment -0.136 -0.16848 -0.3412 0.182 0.14805 0.3644 0.154 0.11963 0.3176 0.1968 0.3326 3117796 ChemDiv3_005218 CC(C)c1ccc2[nH]c3/C(=N/O)/CCCc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N05 compound treatment 0.893 0.86052 1.7425 0.583 0.54905 1.3512 1.125 1.0906 2.7323 3.3637 0.958 1457228 ChemDiv3_005219 Cn1c2N=C3C(C(c4cccc(Cl)c4)c2c(=O)n(C)c1=O)C(=O)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N06 compound treatment 1.938 1.9055 2.6727 1.438 1.4041 2.859 1.923 1.8886 3.4905 5.209 0.9933 3117929 ChemDiv3_005220 CCc1ccc2n(C)c3nc(S)nnc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N07 compound treatment 2.133 2.1005 2.7715 1.1 1.0661 2.5037 0.6 0.56563 1.5019 3.9128 0.972 3117930 ChemDiv3_005221 COC(=O)C/1=C(C)NC(=O)\C1=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N08 compound treatment -0.583 -0.61548 -1.2463 -0.4 -0.43395 -1.068 -0.714 -0.74837 -1.9871 -2.4834 -0.9636 3025407 ChemDiv3_005222 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NCCCn2ccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N09 compound treatment -0.643 -0.67548 -1.3678 -0.167 -0.20095 -0.4945 -0.312 -0.34637 -0.9197 -1.6062 -0.9334 3117931 ChemDiv3_005223 CC1=C(C(/C=C/c2ccccc2)N3C(=O)CCSC3=N1)C(=O)OCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N10 compound treatment 0.929 0.89652 1.8154 1.0 0.96605 2.3775 2.2 2.1656 3.6723 4.541 0.9587 1320385 ChemDiv3_005224 OC(=O)c1ccc(cc1)C(=O)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N11 compound treatment 0.467 0.43452 0.8799 0.538 0.50405 1.2405 0.929 0.89463 2.3754 2.5957 0.9203 3025408 ChemDiv3_005225 CCCN(CCC)C(=O)c1cc2C(=O)CC(C)(C)Cc2n(c3ccc(Cl)c(Cl)c3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N12 compound treatment 0.214 0.18152 0.3676 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.0066 -0.014 3117932 ChemDiv3_005226 CC1(C)Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N13 compound treatment -0.467 -0.49948 -1.0114 -0.455 -0.48895 -1.2033 -0.667 -0.70137 -1.8623 -2.3539 -0.9659 3025409 ChemDiv3_005227 CCc1ccc(/C=C/2\N(C)C(=S)N(C2=O)c3ccc(C)c(C)c3)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N14 compound treatment 0.389 0.35652 0.7219 0.182 0.14805 0.3644 -0.091 -0.12537 -0.3329 0.435 0.4974 3117933 ChemDiv3_005228 CCCN(CCC)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N15 compound treatment 0.81 0.77752 1.5744 0.818 0.78405 1.9296 1.769 1.7346 3.3754 3.9718 0.9469 3025410 ChemDiv3_005229 Oc1ccc(Br)cc1/C=N/c2sc3N4CCC(CC4)c3c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N16 compound treatment 0.195 0.16252 0.3291 0.455 0.42105 1.0362 0.231 0.19663 0.5221 1.0897 0.9035 3117934 ChemDiv3_005230 FC(F)(F)c1nnc2Sc3nc4ccccc4nc3Nn12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N17 compound treatment 1.725 1.6925 2.5502 1.455 1.4211 2.8745 1.333 1.2986 2.9754 4.8498 0.9979 1245770 ChemDiv3_005231 CCc1cccc(CC)c1N(COC)C(=O)Cn2c(Cc3ccccc3)nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N18 compound treatment 0.2 0.16752 0.3392 0.4 0.36605 0.9009 0.25 0.21563 0.5725 1.0465 0.9344 3025411 ChemDiv3_005232 CC(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N19 compound treatment 0.059 0.026522 0.0537 0.1 0.066054 0.1626 -0.263 -0.29737 -0.7896 -0.331 -0.4097 3117935 ChemDiv3_005233 CCCOc1ccc(/C=C\2/SC(=O)N(CN3CCCCC3)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N20 compound treatment 1.833 1.8005 2.6144 2.0 1.9661 3.2856 2.333 2.2986 3.7499 5.5714 0.9897 3025412 ChemDiv3_005234 CC(C)(C)c1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N21 compound treatment 0.375 0.34252 0.6936 0.667 0.63305 1.558 0.733 0.69863 1.855 2.3709 0.9409 1452765 ChemDiv3_005235 O=c1nc(CC#N)sc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N22 compound treatment 0.706 0.67352 1.3638 2.308 2.2741 3.4631 1.0 0.96563 2.564 4.2672 0.9441 3117936 ChemDiv3_005236 COc1cccc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N23 mock treatment 0.143 0.11052 0.2238 0.154 0.12005 0.2955 0.286 0.25163 0.6681 0.6855 0.8972 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 N24 mock treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.439 0.6144 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O01 compound treatment 0.421 0.38852 0.7867 0.818 0.78405 1.9296 0.846 0.81163 2.1551 2.8125 0.9382 1414377 ChemDiv3_005237 Cc1ccc(cc1)c2ccc(CCC(=O)O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O02 compound treatment 0.316 0.28352 0.5741 0.455 0.42105 1.0362 0.273 0.23863 0.6336 1.2955 0.9643 3025413 ChemDiv3_005238 CC(NC1(CC(=C)C)CCCCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O03 compound treatment 0.579 0.54652 1.1067 1.083 1.0491 2.483 1.273 1.2386 2.9095 3.7523 0.9423 3117937 ChemDiv3_005239 COc1ccc(Br)c2Cc3sc(/N=C/c4ccc(C)cc4)nc3-c21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O04 compound treatment 0.615 0.58252 1.1796 0.385 0.35105 0.864 0.2 0.16563 0.4398 1.4337 0.939 3117938 ChemDiv3_005240 OC(=O)c1cccc2C(CC=C)N(C(=O)c21)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O05 compound treatment 0.417 0.38452 0.7786 0.182 0.14805 0.3644 0.308 0.27363 0.7265 1.0794 0.959 3025414 ChemDiv3_005241 CCC1CCC(CC1)c2nnc(o2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O06 compound treatment 0.206 0.17352 0.3514 0.545 0.51105 1.2577 0.788 0.75363 2.0011 2.0843 0.8723 1327740 ChemDiv3_005242 COc1ccc(cc1)c2cc(=O)c3cc(OC(=O)Cc4ccccc4)ccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O07 compound treatment 6.833 6.8005 3.7586 6.727 6.6931 4.5545 8.167 8.1326 5.0756 7.73 0.9927 3025415 ChemDiv3_005243 CN1C(=O)/C(=C/c2cc(C)n(c2C)c3ccc(cc3)C(=O)O)/C(=O)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O08 compound treatment -0.174 -0.20648 -0.4181 0.143 0.10905 0.2684 0.412 0.37763 1.0027 0.4925 0.4401 3117939 ChemDiv3_005244 CCC(=O)OCCNc1nc(nc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O09 compound treatment -0.071 -0.10348 -0.2095 -0.077 -0.11095 -0.273 0.182 0.14763 0.392 -0.0523 -0.1003 3025416 ChemDiv3_005245 CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c3cccs3)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O10 compound treatment -0.125 -0.15748 -0.3189 0.067 0.033054 0.0813 0.077 0.042626 0.1132 -0.0718 -0.2063 3117940 ChemDiv3_005246 FC(F)(F)c1cccc(c1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O11 compound treatment 1.2 1.1675 2.1578 1.143 1.1091 2.5546 0.214 0.17963 0.477 2.996 0.887 3117941 ChemDiv3_005247 CCn1cc(C=C2C(=O)OC(C)(OC2=O)C(C)(C)C)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O12 compound treatment 0.222 0.18952 0.3838 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.0066 -0.0132 3025417 ChemDiv3_005248 O=C(/C=C/c1ccc2OCOc2c1)/C=C/c3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O13 compound treatment 0.556 0.52352 1.0601 0.455 0.42105 1.0362 0.0 -0.034374 -0.0913 1.1576 0.7794 1501347 ChemDiv3_005249 CC1CC1c2ccc(CCC(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O14 compound treatment 0.125 0.092522 0.1874 0.238 0.20405 0.5022 0.276 0.24163 0.6416 0.7685 0.9193 3025418 ChemDiv3_005250 CCc1ccc(cc1)N2CN(Cc3ccccc3)CNC2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O15 compound treatment -0.118 -0.15048 -0.3047 0.364 0.33005 0.8123 0.7 0.66563 1.7674 1.3135 0.6671 1874484 ChemDiv3_005251 Cc1ccc(cc1)S(=O)(=O)NC2CCOC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O16 compound treatment -0.034 -0.066478 -0.1346 0.5 0.46605 1.147 0.4 0.36563 0.9708 1.145 0.7589 3025419 ChemDiv3_005252 CCCN1CNC(=S)N(C1)c2cc(C)ccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O17 compound treatment 0.818 0.78552 1.5906 1.0 0.96605 2.3775 1.385 1.3506 3.0301 4.0404 0.9696 3117942 ChemDiv3_005253 CCOc1ccc(cc1OC)C(NC(=O)c2ccco2)NC(=O)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O18 compound treatment -0.172 -0.20448 -0.4141 -0.55 -0.58395 -1.4371 -0.652 -0.68637 -1.8225 -2.121 -0.8996 3117943 ChemDiv3_005254 CC1CCCC(C1=O)C2(O)C(=O)Nc3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O19 compound treatment 1.167 1.1345 2.1273 1.2 1.1661 2.6192 1.167 1.1326 2.7849 4.3483 0.9939 3025420 ChemDiv3_005255 Clc1c2C(=O)/C(=C\NC3CCCCC3)/Nc2ccc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O20 compound treatment 0.688 0.65552 1.3274 1.091 1.0571 2.4928 0.923 0.88863 2.3595 3.5678 0.9695 3117944 ChemDiv3_005256 O=C1OC(Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O21 compound treatment 0.733 0.70052 1.4185 0.615 0.58105 1.43 1.071 1.0366 2.6619 3.1814 0.9531 3025421 ChemDiv3_005257 COC(=O)CC/1SC(=O)N\C1=N/c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O22 compound treatment -0.077 -0.10948 -0.2217 -0.357 -0.39095 -0.9621 -0.154 -0.18837 -0.5002 -0.9723 -0.8784 3117945 ChemDiv3_005258 CC(=C1C(=O)c2ccccc2C1=O)N3CCC(Cc4ccccc4)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O23 mock treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0559 -0.3821 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 O24 mock treatment -0.25 -0.28248 -0.572 0.154 0.12005 0.2955 0.167 0.13263 0.3522 0.0437 0.0595 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P01 compound treatment 0.941 0.90852 1.8397 0.615 0.58105 1.43 0.214 0.17963 0.477 2.1631 0.9095 1382485 ChemDiv3_005259 O=C(N1N=C(CC1c2ccccc2)c3ccccc3)c4cc5ccccc5oc4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P02 compound treatment -1.316 -1.3485 -2.7306 -0.515 -0.54895 -1.351 -1.25 -1.2844 -3.4103 -4.3254 -0.9459 3117946 ChemDiv3_005260 Cc1cc(ccc1Cl)/C(=N/O)/C(C)(C)NO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P03 compound treatment 2.563 2.5305 2.9548 1.556 1.5221 2.9626 1.733 1.6986 3.3468 5.3487 0.9982 3117947 ChemDiv3_005261 CC1CCN(CC1)C(=S)SCC(=O)n2c(C)c(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P04 compound treatment -0.5 -0.53248 -1.0782 -0.444 -0.47795 -1.1762 -0.529 -0.56337 -1.4959 -2.1653 -0.99 3025422 ChemDiv3_005262 COc1ccc(Nc2ccc3nnc(c4ccc(Br)cc4)n3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P05 compound treatment 0.889 0.85652 1.7344 1.0 0.96605 2.3775 1.455 1.4206 3.1004 4.164 0.9741 3117948 ChemDiv3_005263 CC1(C)CC(=O)C2=C(C1)N=C3C(C2c4cccc(Br)c4)C(=O)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P06 compound treatment -0.278 -0.31048 -0.6287 -0.65 -0.68395 -1.6832 -0.4 -0.43437 -1.1534 -2.0007 -0.937 3025423 ChemDiv3_005264 CCc1ccc2n(CC)c3nc4ccccc4nc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P07 compound treatment 0.0 -0.032478 -0.0658 0.15 0.11605 0.2856 0.3 0.26563 0.7053 0.5341 0.6993 3117949 ChemDiv3_005265 COC(=O)C/1=C(C)N(CC2CCCO2)C(=O)\C1=C/c3cc(C)n(c3C)c4ccc(OC)c(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P08 compound treatment -1.75 -1.7825 -3.6094 -1.75 -1.7839 -4.3904 -0.944 -0.97837 -2.5978 -6.1185 -0.9791 3025424 ChemDiv3_005266 CC(CN1CCCC1)OC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P09 compound treatment -0.526 -0.55848 -1.1309 0.143 0.10905 0.2684 0.083 0.048626 0.1291 -0.4234 -0.3621 3117950 ChemDiv3_005267 Cc1cc(ccc1/C=C/2\NC(=O)N(Cc3ccccc3)C2=O)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P10 compound treatment 1.87 1.8375 2.6354 0.043 0.0090537 0.0223 -0.12 -0.15437 -0.4099 1.2977 0.4866 3117951 ChemDiv3_005268 CCN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3cc(cc(c3)C(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P11 compound treatment 0.222 0.18952 0.3838 2.467 2.4331 3.5437 2.143 2.1086 3.6373 4.3675 0.8576 3025425 ChemDiv3_005269 OC(=O)c1cccc(c1)n2cccc2C=C3C(=O)c4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P12 compound treatment 0.526 0.49352 0.9993 0.643 0.60905 1.4989 0.857 0.82263 2.1843 2.7035 0.9548 3118091 ChemDiv3_005270 CCC1(CC)Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P13 compound treatment -1.0 -1.0325 -2.0907 -1.231 -1.2649 -3.1131 -0.857 -0.89137 -2.3668 -4.3709 -0.9857 3025426 ChemDiv3_005271 Cc1cc(I)ccc1n2nc(cc2O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P14 compound treatment 2.778 2.7455 3.0324 1.938 1.9041 3.2458 2.091 2.0566 3.6043 5.7056 0.9974 3118092 ChemDiv3_005272 COc1ccc(cc1OC)c2c(oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P15 compound treatment 3.4 3.3675 3.2183 3.727 3.6931 4.0074 1.789 1.7546 3.391 6.1296 0.9955 3025475 ChemDiv3_005273 O=C(Nc1ccc(CN2CCOCC2)cc1)/C=C/c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P16 compound treatment 1.179 1.1465 2.1385 1.667 1.6331 3.0525 -0.105 -0.13937 -0.3701 2.7834 0.7431 3025476 ChemDiv3_005274 CCc1cccc(OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P17 compound treatment 0.267 0.23452 0.4749 0.364 0.33005 0.8123 0.455 0.42063 1.1169 1.388 0.9504 3025477 ChemDiv3_005275 C=CCn1c(=O)[nH]c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P18 compound treatment 0.261 0.22852 0.4627 0.611 0.57705 1.4202 0.13 0.095626 0.2539 1.2337 0.8143 3025478 ChemDiv3_005276 CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P19 compound treatment 0.933 0.90052 1.8235 1.182 1.1481 2.5991 0.864 0.82963 2.2029 3.8252 0.9899 3025479 ChemDiv3_005277 O=C1S/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C(=O)N1CN5CCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P20 compound treatment -0.421 -0.45348 -0.9183 -0.542 -0.57595 -1.4174 -0.649 -0.68337 -1.8145 -2.3961 -0.9666 3025480 ChemDiv3_005278 O=C(CCSc1ccc2ccccc2n1)NCCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P21 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 0.1324 0.1942 3025481 ChemDiv3_005279 CCCN1C(=O)/C(=C/c2cc(C)n(c2C)c3ccc(Cl)cc3)/NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P22 compound treatment 1.278 1.2455 2.2265 1.273 1.2391 2.6976 1.308 1.2736 2.9483 4.5452 0.9936 3118093 ChemDiv3_005280 O=C(CSc1nnc2scc(c3ccccc3)n12)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P23 mock treatment -0.19 -0.22248 -0.4505 0.056 0.022054 0.0543 -0.263 -0.29737 -0.7896 -0.6846 -0.7518 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2015 P24 mock treatment -0.05 -0.082478 -0.167 -0.312 -0.34595 -0.8514 0.0 -0.034374 -0.0913 -0.6407 -0.7344 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A01 compound treatment 0.167 0.13452 0.2724 -0.368 -0.40195 -0.9892 0.0 -0.034374 -0.0913 -0.4665 -0.4529 3027680 ChemDiv3_007041 FC(F)(F)c1cc(nc(SCCCC(=O)NC2CCCC2)n1)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A02 compound treatment 2.222 2.1895 2.8131 2.1 2.0661 3.3467 2.5 2.4656 3.8398 5.7732 0.9922 3118293 ChemDiv3_007042 CC(C)CCNC(=O)c1c(C)oc2C(=O)c3ccccc3C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A03 compound treatment 0.125 0.092522 0.1874 0.545 0.51105 1.2577 0.923 0.88863 2.3595 2.1966 0.8195 1788862 ChemDiv3_007043 O=C(Nc1cccnc1)c2nc3ncccn3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A04 compound treatment -0.127 -0.15948 -0.3229 1.091 1.0571 2.4928 0.8 0.76563 2.0329 2.4265 0.7506 1875739 ChemDiv3_007044 OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A05 compound treatment 1.455 1.4225 2.3675 2.923 2.8891 3.7419 0.743 0.70863 1.8816 4.6136 0.9589 3027681 ChemDiv3_007045 COC(=O)CSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A06 compound treatment 0.438 0.40552 0.8212 1.091 1.0571 2.4928 1.133 1.0986 2.7425 3.4967 0.9212 3118294 ChemDiv3_007046 COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A07 compound treatment 0.706 0.67352 1.3638 0.03 -0.0039463 -0.0097 0.357 0.32263 0.8567 1.2764 0.7925 3027682 ChemDiv3_007047 CCSC1=C(C#N)C(=O)NC(CO)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A08 compound treatment 0.733 0.70052 1.4185 1.0 0.96605 2.3775 0.917 0.88263 2.3436 3.5447 0.9772 3118295 ChemDiv3_007048 Clc1ccc(cc1)C2C3=C(Nc4ccccc4S2(=O)=O)c5ccccc5C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A09 compound treatment 0.125 0.092522 0.1874 0.417 0.38305 0.9427 0.429 0.39463 1.0478 1.2574 0.8843 3118296 ChemDiv3_007049 CC1(C)OC[C@H](O1)[C@H](O)P(=O)(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A10 compound treatment 0.563 0.53052 1.0743 0.231 0.19705 0.485 0.667 0.63263 1.6798 1.87 0.9113 3027683 ChemDiv3_007050 CC(C)N1CNC(=NC1)Nc2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A11 compound treatment 0.083 0.050522 0.1023 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.2147 0.9918 3118297 ChemDiv3_007051 CCOc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)N4C(C)CCCC4C)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A12 compound treatment 0.727 0.69452 1.4064 0.6 0.56605 1.3931 0.667 0.63263 1.6798 2.5861 0.9961 3027684 ChemDiv3_007052 CC(C)CCN1C(=O)c2ccc(cc2C1=O)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A13 compound treatment -0.136 -0.16848 -0.3412 -0.091 -0.12495 -0.3075 0.125 0.090626 0.2406 -0.2356 -0.4543 3118298 ChemDiv3_007053 CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A14 compound treatment -0.071 -0.10348 -0.2095 -0.2 -0.23395 -0.5758 -0.077 -0.11137 -0.2957 -0.6241 -0.9174 1748461 ChemDiv3_007054 CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc23)nc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A15 compound treatment -0.25 -0.28248 -0.572 -0.083 -0.11695 -0.2878 -0.286 -0.32037 -0.8507 -0.9875 -0.9275 3027685 ChemDiv3_007055 COc1ccc(cc1)N2CCc3c2n4c5ccccc5nc4c(C#N)c3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A16 compound treatment -0.328 -0.36048 -0.7299 0.091 0.057054 0.1404 0.071 0.036626 0.0973 -0.2842 -0.3791 3118299 ChemDiv3_007056 O=C(CSc1nc2ccccc2nc1N3CCOCC3)NCc4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A17 compound treatment 0.564 0.53152 1.0763 0.529 0.49505 1.2183 0.381 0.34663 0.9204 1.8562 0.9936 3027686 ChemDiv3_007057 Cn1c(=O)[nH]c(=O)c2n(CC=C)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A18 compound treatment 0.909 0.87652 1.7749 1.083 1.0491 2.483 1.056 1.0216 2.6417 3.9835 0.9868 3118300 ChemDiv3_007058 Oc1ccc2c(CSc3cccc4cccnc34)cc(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A19 compound treatment -0.067 -0.099478 -0.2014 0.091 0.057054 0.1404 0.133 0.098626 0.2619 0.116 0.323 1612422 ChemDiv3_007059 Cc1cc(O)nc(SCc2cn3c(C)cc(C)nc3n2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A20 compound treatment -0.2 -0.23248 -0.4708 -0.1 -0.13395 -0.3296 -0.417 -0.45137 -1.1985 -1.1541 -0.8683 3027740 ChemDiv3_007060 CN(C)C1=NC(N=C(O1)c2ccccc2)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A21 compound treatment 0.84 0.80752 1.6352 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 1.231 0.7074 3118301 ChemDiv3_007061 S1C(C(=Nc2ccccc12)c3ccccc3)c4nc5ccccc5[nH]4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A22 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.2568 -0.8311 3027741 ChemDiv3_007062 CN(C)C1=NC(c2c(C)nn(c2O1)c3ccccc3)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A23 mock treatment 0.154 0.12152 0.2461 0.182 0.14805 0.3644 0.133 0.098626 0.2619 0.5036 0.9841 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 A24 mock treatment 0.167 0.13452 0.2724 0.3 0.26605 0.6548 0.1 0.065626 0.1743 0.6359 0.8708 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B01 compound treatment 2.867 2.8345 3.0622 3.3 3.2661 3.8773 3.333 3.2986 4.1945 6.4282 0.9918 1198210 ChemDiv3_007063 Oc1c(ccc2cccnc12)C(N3CCCC3)c4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B02 compound treatment -0.778 -0.81048 -1.6412 0.182 0.14805 0.3644 0.091 0.056626 0.1504 -0.6503 -0.3853 1284982 ChemDiv3_007064 OCCNC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B03 compound treatment 0.826 0.79352 1.6068 0.9 0.86605 2.1314 0.667 0.63263 1.6798 3.1281 0.9918 1247906 ChemDiv3_007065 CC(C)C(c1c(C)[nH]c2ccccc12)c3c(C)[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B04 compound treatment 0.111 0.078522 0.159 0.364 0.33005 0.8123 -0.083 -0.11737 -0.3117 0.3808 0.4306 3027742 ChemDiv3_007066 Cc1ccc(NC(=O)CSC(=N)N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B05 compound treatment 0.341 0.30852 0.6247 2.4 2.3661 3.5105 0.667 0.63263 1.6798 3.3573 0.8518 3118302 ChemDiv3_007067 COc1ccc2cc(sc(=O)c2c1OC)C(=O)Nc3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B06 compound treatment 1.786 1.7535 2.587 1.313 1.2791 2.7387 0.118 0.083626 0.222 3.203 0.8487 1627380 ChemDiv3_007068 CCN(CC)Cn1cnc2c(SC)ncnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B07 compound treatment 0.389 0.35652 0.7219 0.538 0.50405 1.2405 0.478 0.44363 1.1779 1.8131 0.9765 3118303 ChemDiv3_007069 CC1(C)C2(C)CCC1(C(=O)O)c3nc4ccc5ncccc5c4nc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B08 compound treatment 0.714 0.68152 1.38 0.727 0.69305 1.7056 0.75 0.71563 1.9002 2.8786 0.9918 3027743 ChemDiv3_007070 Clc1ccc(CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B09 compound treatment -0.2 -0.23248 -0.4708 -0.333 -0.36695 -0.9031 -0.357 -0.39137 -1.0392 -1.3932 -0.9575 3118304 ChemDiv3_007071 Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B10 compound treatment 1.529 1.4965 2.4211 0.923 0.88905 2.188 1.125 1.0906 2.7323 4.2386 0.9959 1618272 ChemDiv3_007072 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OC(C)(C)Oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B11 compound treatment 0.643 0.61052 1.2363 2.538 2.5041 3.5775 2.786 2.7516 3.9771 5.0754 0.9244 3027744 ChemDiv3_007073 Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3ccco3)s2)S(=O)(=O)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 3118305 ChemDiv3_007074 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B13 compound treatment 0.067 0.034522 0.0699 -0.182 -0.21595 -0.5315 -0.714 -0.74837 -1.9871 -1.4137 -0.6869 3118306 ChemDiv3_007075 COc1ccc(cc1)C2C(=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B14 compound treatment 0.273 0.24052 0.487 1.091 1.0571 2.4928 0.538 0.50363 1.3372 2.4925 0.8683 1516177 ChemDiv3_007076 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n(Cc5ccccc5)c(=S)[nH]c4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B15 compound treatment 4.571 4.5385 3.4671 4.9 4.8661 4.2784 5.273 5.2386 4.6884 7.1787 0.9926 3118307 ChemDiv3_007077 CN(C)CCn1c(C)cc2OC(=C(C#N)C(c3ccncc3)c2c1=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B16 compound treatment 1.474 1.4415 2.3816 1.25 1.2161 2.6734 1.091 1.0566 2.6884 4.4706 0.9985 3027745 ChemDiv3_007078 CCOc1ccc(NC(=O)CCNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B17 compound treatment -0.2 -0.23248 -0.4708 0.5 0.46605 1.147 0.438 0.40363 1.0717 1.0092 0.6158 3118308 ChemDiv3_007079 Fc1ccc(NP2(=O)COc3ccccc3OC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B18 compound treatment 1.429 1.3965 2.348 1.063 1.0291 2.4583 0.45 0.41563 1.1036 3.4121 0.9547 3118309 ChemDiv3_007080 CC1(C)CC(=O)C2=C(C1)N(CCN3CCOCC3)C4=C(C2c5cccc(Cl)c5)C(=O)CC(C)(C)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B19 compound treatment 2.667 2.6345 2.9934 -0.286 -0.31995 -0.7874 1.684 1.6496 3.3067 3.1827 0.7027 3027746 ChemDiv3_007081 CC[n+]1c(/C=C/2\SC=CN2C)cc(C)c3cc(OC)c4ccccc4c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B20 compound treatment 1.429 1.3965 2.348 2.091 2.0571 3.3414 2.615 2.5806 3.8973 5.5349 0.9805 3118310 ChemDiv3_007082 CCOC(=O)c1cnc2c(OC)cccc2c1N3CC(C)CC(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B21 compound treatment -0.6 -0.63248 -1.2807 -0.615 -0.64895 -1.5971 -0.571 -0.60537 -1.6074 -2.5895 -0.9949 3027747 ChemDiv3_007083 S(c1ccc(/C=N/c2cccc3ccccc23)o1)c4nnnn4c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B22 compound treatment 1.769 1.7365 2.5769 1.077 1.0431 2.4756 2.143 2.1086 3.6373 5.0171 0.9839 3118432 ChemDiv3_007084 CCOc1ccc2n(CC)/c(=N/C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B23 mock treatment 0.333 0.30052 0.6085 -0.25 -0.28395 -0.6988 0.154 0.11963 0.3176 0.1313 0.134 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 B24 mock treatment 0.154 0.12152 0.2461 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.0768 -0.1972 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C01 compound treatment -0.5 -0.53248 -1.0782 -0.6 -0.63395 -1.5602 -0.824 -0.85837 -2.2792 -2.8392 -0.9576 3027748 ChemDiv3_007085 FC(F)(F)c1cc(nc(OCC(=O)NCC=C)n1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C02 compound treatment 0.765 0.73252 1.4833 1.267 1.2331 2.6914 0.837 0.80263 2.1312 3.6407 0.9735 3118433 ChemDiv3_007086 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C03 compound treatment 0.118 0.085522 0.1732 0.167 0.13305 0.3275 0.2 0.16563 0.4398 0.5429 0.9443 1788886 ChemDiv3_007087 CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc4CC(CC)CCc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C04 compound treatment 0.31 0.27752 0.562 0.083 0.049054 0.1207 0.267 0.23263 0.6177 0.7508 0.8898 3027749 ChemDiv3_007088 OC(=O)CCC(=O)N(Cc1cn(nc1c2cccnc2)c3ccccc3)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C05 compound treatment 2.0 1.9675 2.7054 1.727 1.6931 3.0983 2.0 1.9656 3.5441 5.3969 0.994 3118434 ChemDiv3_007089 COC(=O)CSC1=C(C#N)C(=O)NC(S1)c2ccccc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C06 compound treatment 0.111 0.078522 0.159 0.583 0.54905 1.3512 0.5 0.46563 1.2364 1.5857 0.8626 3027750 ChemDiv3_007090 Cc1ccc(cc1)n2sc3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C07 compound treatment 1.75 1.7175 2.5655 0.465 0.43105 1.0608 1.917 1.8826 3.4862 4.1064 0.9214 3118435 ChemDiv3_007091 Oc1ccccc1C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C08 compound treatment 0.412 0.37952 0.7685 1.455 1.4211 2.8745 1.417 1.3826 3.0627 3.8715 0.9067 3027751 ChemDiv3_007092 Cn1c2NCN(Cc2c(=O)n(C)c1=O)C3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C09 compound treatment 1.533 1.5005 2.4239 1.353 1.3191 2.7784 2.615 2.5806 3.8973 5.2537 0.9792 1528851 ChemDiv3_007093 CCOc1cccc2cc(c3nc4ccccc4s3)c(=O)oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C10 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.083 -0.11737 -0.3117 -0.0289 -0.0632 3118436 ChemDiv3_007094 C1NC(=NCN1C2CCCCCC2)Nc3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C11 compound treatment 0.571 0.53852 1.0905 0.067 0.033054 0.0813 0.231 0.19663 0.5221 0.978 0.8071 3027752 ChemDiv3_007095 CCN(CC)C(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C12 compound treatment -0.222 -0.25448 -0.5153 0.308 0.27405 0.6745 0.231 0.19663 0.5221 0.3933 0.3947 3118437 ChemDiv3_007096 CCC(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C13 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.154 -0.18837 -0.5002 -0.2457 -0.4692 3118438 ChemDiv3_007097 COc1ccc(cc1)N2C(=O)CC(C2=O)c3cn(Cc4ccccc4)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C14 compound treatment 1.059 1.0265 2.0215 0.429 0.39505 0.9722 -0.062 -0.096374 -0.2559 1.5807 0.7001 3027753 ChemDiv3_007098 Nc1c(C#N)cnc2c(c(COc3ccccc3)nn12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C15 compound treatment 0.188 0.15552 0.3149 0.583 0.54905 1.3512 0.7 0.66563 1.7674 1.9824 0.8823 3027754 ChemDiv3_007099 CC1=NNC(=O)C1CCc2ccncc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C16 compound treatment 0.909 0.87652 1.7749 1.091 1.0571 2.4928 1.077 1.0426 2.6699 4.0054 0.9863 3118439 ChemDiv3_007100 O=C(CSc1nc2ccccc2nc1N3CCOCC3)N4CCC5(CC4)OCCO5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C17 compound treatment 0.778 0.74552 1.5096 0.455 0.42105 1.0362 0.643 0.60863 1.616 2.4029 0.9839 3027755 ChemDiv3_007101 CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C18 compound treatment -0.043 -0.075478 -0.1528 -2.455 -2.4889 -6.1254 -1.875 -1.9094 -5.0699 -6.5518 -0.8238 3118440 ChemDiv3_007102 CCCOc1ccc(cc1)/C(=N\O)/C(C)(C)NO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C19 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.4233 0.5744 3118441 ChemDiv3_007103 CCS(=O)(=O)Nc1cccc(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C20 compound treatment -0.062 -0.094478 -0.1913 -0.083 -0.11695 -0.2878 -0.25 -0.28437 -0.7551 -0.7126 -0.8581 3026802 ChemDiv3_007104 CC1=CC2=NC(NC(=O)N2C=C1)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C21 compound treatment 0.533 0.50052 1.0135 0.455 0.42105 1.0362 0.615 0.58063 1.5417 2.0735 0.9799 3026803 ChemDiv3_007105 CCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ncnn24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C22 compound treatment -0.154 -0.18648 -0.3776 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.6742 -0.8432 3118442 ChemDiv3_007106 CCC1=NC(C2=C(CC(C)(C)CC2=O)N1Cc3ccccc3)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C23 mock treatment -0.125 -0.15748 -0.3189 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 -0.1756 -0.5044 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 C24 mock treatment -0.143 -0.17548 -0.3553 0.154 0.12005 0.2955 0.308 0.27363 0.7265 0.3849 0.447 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D01 compound treatment 0.286 0.25352 0.5134 0.294 0.26005 0.64 0.0 -0.034374 -0.0913 0.6132 0.7428 1621903 ChemDiv3_007107 CN1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D02 compound treatment -1.467 -1.4995 -3.0363 -1.077 -1.1109 -2.7341 -1.091 -1.1254 -2.9881 -5.0568 -0.999 3026804 ChemDiv3_007108 Cc1ccsc1/C=N/c2ccc(Cl)cc2C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D03 compound treatment 1.462 1.4295 2.3727 1.091 1.0571 2.4928 1.444 1.4096 3.0896 4.5929 0.9931 1681432 ChemDiv3_007109 Cc1ccc(cc1)C(=O)OC(c2ccccc2)c3nccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D04 compound treatment 2.526 2.4935 2.9406 0.769 0.73505 1.809 0.375 0.34063 0.9044 3.2644 0.9146 1346036 ChemDiv3_007110 CCOc1nc(NC2CCCC2)nc(n1)N3CCC(C)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D05 compound treatment 1.467 1.4345 2.3764 1.182 1.1481 2.5991 1.364 1.3296 3.0083 4.6095 0.9952 3118443 ChemDiv3_007111 Cc1sc2N(CN(Cc2c1C)C(C)(C)C)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D06 compound treatment 0.444 0.41152 0.8333 0.35 0.31605 0.7778 0.278 0.24363 0.6469 1.3037 0.9947 1643537 ChemDiv3_007112 CCOC(=O)N1N=C(C)CC1(O)c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D07 compound treatment -0.429 -0.46148 -0.9345 -0.778 -0.81195 -1.9982 -0.7 -0.73437 -1.9499 -2.819 -0.9575 3118444 ChemDiv3_007113 O(c1ccc2nccnc2c1)c3ccc4nccnc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D08 compound treatment 0.686 0.65352 1.3233 -0.227 -0.26095 -0.6422 -0.2 -0.23437 -0.6223 0.034 0.0213 3026805 ChemDiv3_007114 CN(C)c1ccc(cc1)c2nc(S)[nH]c(=O)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D09 compound treatment -0.125 -0.15748 -0.3189 0.071 0.037054 0.0912 -0.077 -0.11137 -0.2957 -0.3022 -0.6801 3118445 ChemDiv3_007115 CN1CCN(CC1)C(=O)c2oc3CC(C)(C)CC(=O)c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D10 compound treatment -0.176 -0.20848 -0.4222 -0.308 -0.34195 -0.8415 -0.187 -0.22137 -0.5878 -1.069 -0.9631 1345726 ChemDiv3_007116 CC(C)(C)N1NC2(CCCCC2)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D11 compound treatment 0.136 0.10352 0.2096 0.4 0.36605 0.9009 0.059 0.024626 0.0654 0.6789 0.7322 1384630 ChemDiv3_007117 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCOCC2)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D12 compound treatment 0.261 0.22852 0.4627 0.214 0.18005 0.4431 0.429 0.39463 1.0478 1.128 0.9184 3118446 ChemDiv3_007118 Cc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D13 compound treatment 0.185 0.15252 0.3088 0.176 0.14205 0.3496 0.556 0.52163 1.385 1.1798 0.8073 1444379 ChemDiv3_007119 COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D14 compound treatment 1.0 0.96752 1.9592 0.857 0.82305 2.0256 0.692 0.65763 1.7462 3.3087 0.9981 1441733 ChemDiv3_007120 COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D15 compound treatment 2.385 2.3525 2.884 2.8 2.7661 3.6926 2.667 2.6326 3.9223 6.0616 0.992 3026806 ChemDiv3_007121 COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D16 compound treatment -0.158 -0.19048 -0.3857 -0.083 -0.11695 -0.2878 0.167 0.13263 0.3522 -0.1855 -0.3111 3118447 ChemDiv3_007122 COc1ccccc1n2cc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c5ccccc5c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D17 compound treatment -0.067 -0.099478 -0.2014 0.273 0.23905 0.5883 0.182 0.14763 0.392 0.4497 0.6117 3026807 ChemDiv3_007123 Clc1ccc(cc1)N2CCN(CC2)P3(=O)COc4ccccc4OC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D18 compound treatment 0.923 0.89052 1.8032 0.333 0.29905 0.736 0.75 0.71563 1.9002 2.5631 0.942 3118448 ChemDiv3_007124 Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D19 compound treatment -0.824 -0.85648 -1.7343 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 -0.7229 -0.3952 3026808 ChemDiv3_007125 COc1ccc2N(C)/C(=C/c3sc4ccccc4[n+]3C)/C=Cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D20 compound treatment 1.444 1.4115 2.3593 1.357 1.3231 2.7824 1.188 1.1536 2.8104 4.5912 0.997 3118449 ChemDiv3_007126 CCOC(=O)c1cnc2ccc(OCC)cc2c1NC(C)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D21 compound treatment 0.111 0.078522 0.159 -0.071 -0.10495 -0.2583 0.077 0.042626 0.1132 0.008 0.0248 1344877 ChemDiv3_007127 O=C(C1CN(C(=O)C1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D22 compound treatment 1.571 1.5385 2.4503 1.471 1.4371 2.8889 1.333 1.2986 2.9754 4.8004 0.9966 3026809 ChemDiv3_007128 CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)/sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D23 mock treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1744 0.5688 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 D24 mock treatment -0.105 -0.13748 -0.2784 0.077 0.043054 0.106 0.067 0.032626 0.0866 -0.0495 -0.1597 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E01 compound treatment 0.81 0.77752 1.5744 0.667 0.63305 1.558 1.125 1.0906 2.7323 3.386 0.9627 3118450 ChemDiv3_007129 CC1CCN(C(C)C1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E02 compound treatment -0.071 -0.10348 -0.2095 -0.2 -0.23395 -0.5758 -0.571 -0.60537 -1.6074 -1.3814 -0.803 3026810 ChemDiv3_007130 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E03 compound treatment 0.125 0.092522 0.1874 0.091 0.057054 0.1404 0.231 0.19663 0.5221 0.4907 0.8575 3118451 ChemDiv3_007131 CN(C1CCCCC1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E04 compound treatment 0.179 0.14652 0.2967 2.3 2.2661 3.4589 3.538 3.5036 4.2639 4.6301 0.8421 3118452 ChemDiv3_007132 CCc1nc(SCS(=O)(=O)c2ccc(C)cc2)c(C#N)c3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E05 compound treatment 1.419 1.3865 2.3404 1.5 1.4661 2.9146 1.235 1.2006 2.8661 4.6887 0.9954 3026811 ChemDiv3_007133 CCSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E06 compound treatment -0.312 -0.34448 -0.6975 -0.364 -0.39795 -0.9794 -0.222 -0.25637 -0.6807 -1.3612 -0.9851 3118573 ChemDiv3_007134 OC(=O)c1ccn(Cn2cnc3ccccc23)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E07 compound treatment 0.444 0.41152 0.8333 0.333 0.29905 0.736 0.286 0.25163 0.6681 1.2918 0.9959 3026812 ChemDiv3_007135 CC1NC(=O)C(=C(SCc2ccccc2)S1)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E08 compound treatment 0.313 0.28052 0.568 0.4 0.36605 0.9009 0.167 0.13263 0.3522 1.0514 0.9373 3118574 ChemDiv3_007136 Clc1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E09 compound treatment -0.48 -0.51248 -1.0377 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 -0.4415 -0.4 3118575 ChemDiv3_007137 COc1ccc(cc1Cl)C2Nn3c(C)nnc3SC2C(=O)NCc4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E10 compound treatment -0.286 -0.31848 -0.6449 -0.182 -0.21595 -0.5315 -0.467 -0.50137 -1.3313 -1.4478 -0.9211 3026813 ChemDiv3_007138 Clc1ccc(SCc2cc(=O)[nH]c(n2)N3CCN(Cc4ccc5OCOc5c4)CC3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E11 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.3049 -0.5557 3118576 ChemDiv3_007139 Cc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCC4CCCO4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E12 compound treatment 0.273 0.24052 0.487 -0.018 -0.051946 -0.1278 0.4 0.36563 0.9708 0.7679 0.7021 3026814 ChemDiv3_007140 CCOC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E13 compound treatment 0.789 0.75652 1.5319 0.167 0.13305 0.3275 2.786 2.7516 3.9771 3.3697 0.7883 3118577 ChemDiv3_007141 CC(C)CN1CC(CC1=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E14 compound treatment 0.533 0.50052 1.0135 0.3 0.26605 0.6548 0.111 0.076626 0.2035 1.0807 0.8831 3026815 ChemDiv3_007142 Clc1ccc2OCC(=O)N(CC(=O)N3CCCC3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E15 compound treatment 0.063 0.030522 0.0618 0.364 0.33005 0.8123 0.267 0.23263 0.6177 0.8613 0.8425 1116771 ChemDiv3_007143 OC(=O)Cc1nc2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E16 compound treatment -0.295 -0.32748 -0.6631 0.1 0.066054 0.1626 0.538 0.50363 1.3372 0.4831 0.3217 3118578 ChemDiv3_007144 Clc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E17 compound treatment 1.75 1.7175 2.5655 2.818 2.7841 3.7 2.846 2.8116 4.0036 5.9289 0.984 1549546 ChemDiv3_007145 Cn1c(NCc2ccco2)nc3n(C)c(=O)n(C)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E18 compound treatment 0.5 0.46752 0.9467 1.0 0.96605 2.3775 0.483 0.44863 1.1912 2.607 0.9236 3118579 ChemDiv3_007146 Cc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccccc3)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E19 compound treatment 1.067 1.0345 2.0296 1.0 0.96605 2.3775 0.917 0.88263 2.3436 3.8975 0.9976 3026816 ChemDiv3_007147 COc1ccc(NC(=O)C(C)C2SC(=O)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E20 compound treatment 0.875 0.84252 1.706 0.9 0.86605 2.1314 0.75 0.71563 1.9002 3.3126 0.9959 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E21 compound treatment 0.667 0.63452 1.2849 0.167 0.13305 0.3275 0.308 0.27363 0.7265 1.3503 0.8931 3026817 ChemDiv3_007149 CCC1=C(C(c2ccc(Br)cc2)n3ncnc3N1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E22 compound treatment -0.2 -0.23248 -0.4708 -0.5 -0.53395 -1.3141 -1.0 -1.0344 -2.7465 -2.6162 -0.8492 3118581 ChemDiv3_007150 CC1(C)CC(=O)C2=C(C1)N(Cc3ccco3)C(=O)NC2(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E23 mock treatment -0.357 -0.38948 -0.7887 0.583 0.54905 1.3512 0.333 0.29863 0.7929 0.7826 0.4462 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 E24 mock treatment 0.583 0.55052 1.1148 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.696 0.6152 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F01 compound treatment -0.062 -0.094478 -0.1913 -0.091 -0.12495 -0.3075 -0.286 -0.32037 -0.8507 -0.7791 -0.8427 1293985 ChemDiv3_007151 Oc1c(ccc2cccnc12)C(Nc3cccc(Cl)c3)c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F02 compound treatment -0.211 -0.24348 -0.493 -0.636 -0.66995 -1.6488 -0.583 -0.61737 -1.6393 -2.183 -0.9185 3118582 ChemDiv3_007152 CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F03 compound treatment 1.0 0.96752 1.9592 1.083 1.0491 2.483 0.625 0.59063 1.5683 3.4701 0.983 1225945 ChemDiv3_007153 OC1(CCN(CC1C(=O)c2ccccc2)C3CCS(=O)(=O)C3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F04 compound treatment 1.2 1.1675 2.1578 2.25 2.2161 3.432 0.636 0.60163 1.5975 4.1496 0.9523 3118583 ChemDiv3_007154 O=C(CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F05 compound treatment 2.324 2.2915 2.8582 2.091 2.0571 3.3414 2.857 2.8226 4.0084 5.8936 0.9905 3026871 ChemDiv3_007155 CCN(CC)CCN1CN(C(=O)c2ccccc2)c3sc(C)c(C)c3C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F06 compound treatment 0.067 0.034522 0.0699 0.085 0.051054 0.1256 0.357 0.32263 0.8567 0.6075 0.6994 3118584 ChemDiv3_007156 CCOc1ccc(cc1)N2C(=O)/C(=C/c3cccs3)/C(=O)N(C2=S)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F07 compound treatment 1.643 1.6105 2.4983 0.8 0.76605 1.8853 1.462 1.4276 3.1072 4.3248 0.9806 1868012 ChemDiv3_007157 CNC(=O)Cc1coc2ccc3ccccc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F08 compound treatment 0.462 0.42952 0.8698 0.273 0.23905 0.5883 0.462 0.42763 1.1355 1.4974 0.9682 3118585 ChemDiv3_007158 O=C(CSc1ncccn1)Nc2nccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F09 compound treatment 0.474 0.44152 0.8941 0.385 0.35105 0.864 0.563 0.52863 1.4036 1.8254 0.9735 3026872 ChemDiv3_007159 Cc1ccc2cc3CCN(Cc4ccco4)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F10 compound treatment 1.118 1.0855 2.0805 1.214 1.1801 2.6346 1.043 1.0086 2.624 4.2373 0.9945 3118586 ChemDiv3_007160 CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)/c3ccc(Br)s3)C(=N)S2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F11 compound treatment 1.071 1.0385 2.0337 0.583 0.54905 1.3512 0.833 0.79863 2.1205 3.1786 0.9829 3118587 ChemDiv3_007161 CCOC(=O)c1ccc2nc(nc(NCCCc3ccccc3)c2c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F12 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.5715 0.4959 1635368 ChemDiv3_007162 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCc4ccccc4)c(SCC#N)nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F13 compound treatment 0.8 0.76752 1.5542 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 1.3136 0.748 3118588 ChemDiv3_007163 Cc1cc2OC(=C(C#N)C(c3cccc(F)c3)c2c(=O)n1CCN4CCOCC4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F14 compound treatment 0.632 0.59952 1.214 0.571 0.53705 1.3217 0.467 0.43263 1.1487 2.1272 0.9983 1650732 ChemDiv3_007164 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F15 compound treatment 1.85 1.8175 2.6241 2.308 2.2741 3.4631 0.824 0.78963 2.0966 4.725 0.9794 3026873 ChemDiv3_007165 CC(C)c1ccc(cc1)C2C(=C(N)Oc3cc(C)[nH]c(=O)c23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F16 compound treatment 0.593 0.56052 1.135 2.545 2.5111 3.5808 1.545 1.5106 3.1855 4.5618 0.9262 1236286 ChemDiv3_007166 O=C(CCN1C(=O)C2CC=CCC2C1=O)N3CCN(CC3)c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F17 compound treatment 0.109 0.076522 0.155 0.364 0.33005 0.8123 0.357 0.32263 0.8567 1.053 0.8844 3026874 ChemDiv3_007167 O=P1(COc2ccccc2OC1)Nc3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F18 compound treatment 0.929 0.89652 1.8154 0.043 0.0090537 0.0223 -0.154 -0.18837 -0.5002 0.7722 0.4101 3026875 ChemDiv3_007168 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F19 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.2569 -0.8176 3118589 ChemDiv3_007169 COc1cccc(c1)C(=O)NC(NCC2CCCO2)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F20 compound treatment 3.0 2.9675 3.1046 2.273 2.2391 3.4445 2.846 2.8116 4.0036 6.0926 0.9945 1723594 ChemDiv3_007170 CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F21 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.6351 -0.871 1579177 ChemDiv3_007171 OP(=O)(CN1CCCCC1)CN2CCCCCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F22 compound treatment 1.059 1.0265 2.0215 1.143 1.1091 2.5546 0.9 0.86563 2.2984 3.969 0.9955 3118590 ChemDiv3_007172 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/sc4cccc(Cl)c4n3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F23 mock treatment 0.214 0.18152 0.3676 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.4945 0.7214 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 F24 mock treatment 0.111 0.078522 0.159 -0.533 -0.56695 -1.3953 0.0 -0.034374 -0.0913 -0.7665 -0.5446 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G01 compound treatment 1.765 1.7325 2.5745 1.0 0.96605 2.3775 0.846 0.81163 2.1551 4.1033 0.9974 3026876 ChemDiv3_007173 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCCCCC3)n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G02 compound treatment 0.765 0.73252 1.4833 0.455 0.42105 1.0362 0.273 0.23863 0.6336 1.8205 0.9496 3118591 ChemDiv3_007174 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G03 compound treatment 0.563 0.53052 1.0743 0.727 0.69305 1.7056 0.455 0.42063 1.1169 2.2498 0.9763 3026877 ChemDiv3_007175 CSc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G04 compound treatment -0.263 -0.29548 -0.5983 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.705 -0.8752 3118592 ChemDiv3_007176 CC1(C)CC(CCO1)N(Cc2cccs2)C(=O)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G05 compound treatment 3.05 3.0175 3.1199 2.364 2.3301 3.4923 2.143 2.1086 3.6373 5.9175 0.998 3118593 ChemDiv3_007177 CCSC1=C(C#N)C(=O)NC(S1)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G06 compound treatment -0.014 -0.046478 -0.0941 1.5 1.4661 2.9146 2.231 2.1966 3.6909 3.7593 0.7992 3026878 ChemDiv3_007178 OC(=O)/C=C/c1ccc2c(onc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G07 compound treatment 0.923 0.89052 1.8032 0.917 0.88305 2.1732 0.923 0.88863 2.3595 3.6581 0.9941 3118594 ChemDiv3_007179 Cc1csc2nc(=O)c(nn12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G08 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.5766 -0.8833 3026879 ChemDiv3_007180 CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G09 compound treatment 0.357 0.32452 0.6571 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.3859 0.9903 3118595 ChemDiv3_007181 Cc1cccc(NC(=O)C2Sc3nnc(c4ccccc4)n3NC2c5ccccc5)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G10 compound treatment -0.167 -0.19948 -0.4039 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 -0.0968 -0.1835 3118596 ChemDiv3_007182 CCC(=O)N1CCNC(=O)C1CC(=O)Nc2ccc(C)c(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G11 compound treatment -0.2 -0.23248 -0.4708 -0.167 -0.20095 -0.4945 -0.385 -0.41937 -1.1135 -1.2002 -0.9189 1170868 ChemDiv3_007183 Cn1c(=O)c(Nc2ccccc2)c3-c4ccccc4C(=O)c5cccc1c53 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G12 compound treatment 0.074 0.041522 0.0841 2.148 2.1141 3.3748 5.167 5.1326 4.6685 4.6923 0.8145 3026880 ChemDiv3_007184 CCc1nnc2sc(nn12)c3ccc(N)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G13 compound treatment -0.045 -0.077478 -0.1569 0.077 0.043054 0.106 -0.062 -0.096374 -0.2559 -0.1771 -0.5565 3118721 ChemDiv3_007185 CC(C)(CO)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G14 compound treatment 3.867 3.8345 3.3301 0.25 0.21605 0.5317 0.455 0.42063 1.1169 2.8744 0.8092 3118722 ChemDiv3_007186 Cn1cccc1CNCCc2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G15 compound treatment 0.0 -0.032478 -0.0658 0.583 0.54905 1.3512 0.25 0.21563 0.5725 1.0727 0.7302 3026881 ChemDiv3_007187 Oc1cccnc1NC(=O)CCC2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G16 compound treatment 1.125 1.0925 2.0873 0.5 0.46605 1.147 1.0 0.96563 2.564 3.3476 0.9566 3118723 ChemDiv3_007188 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCc4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G17 compound treatment 1.105 1.0725 2.0678 1.273 1.2391 2.6976 1.643 1.6086 3.2722 4.6405 0.9836 3118724 ChemDiv3_007189 Cc1ccc(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G18 compound treatment 1.143 1.1105 2.1047 0.917 0.88305 2.1732 1.5 1.4656 3.1436 4.2848 0.9821 3026882 ChemDiv3_007190 CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc4ncccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G19 compound treatment 1.077 1.0445 2.0398 0.545 0.51105 1.2577 0.833 0.79863 2.1205 3.1281 0.9776 3118725 ChemDiv3_007191 CC(C1SC(=O)NC1=O)C(=O)Nc2nccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G20 compound treatment 0.533 0.50052 1.0135 0.364 0.33005 0.8123 0.5 0.46563 1.2364 1.7679 0.9859 3026883 ChemDiv3_007192 FC(F)(F)C1(N=C(NC(=N1)c2ccccc2)c3ccccc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G21 compound treatment 0.286 0.25352 0.5134 0.462 0.42805 1.0535 0.615 0.58063 1.5417 1.7947 0.9268 3026933 ChemDiv3_007193 NC(=O)c1cc(C(=O)Nc2ccccc2)c(N)nc1SCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G22 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.6279 0.7501 3118726 ChemDiv3_007194 CC1=C(C#N)C(N=C(N1)C2CCCCC2)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G23 mock treatment 0.188 0.15552 0.3149 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.3182 0.6866 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 G24 mock treatment -0.111 -0.14348 -0.2905 0.571 0.53705 1.3217 0.231 0.19663 0.5221 0.8968 0.6183 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H01 compound treatment -0.562 -0.59448 -1.2038 -0.75 -0.78395 -1.9293 -0.083 -0.11737 -0.3117 -1.9888 -0.8665 1322971 ChemDiv3_007195 CC(C)c1ccc(cc1)C(Nc2nccs2)c3c(C)[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H02 compound treatment -0.857 -0.88948 -1.8011 -0.667 -0.70095 -1.7251 -0.5 -0.53437 -1.4189 -2.855 -0.995 3118727 ChemDiv3_007196 Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H03 compound treatment 0.333 0.30052 0.6085 0.267 0.23305 0.5736 0.7 0.66563 1.7674 1.7029 0.8709 1679882 ChemDiv3_007197 Cc1[nH]c2ccccc2c1C(O)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H04 compound treatment -0.667 -0.69948 -1.4164 0.083 0.049054 0.1207 0.071 0.036626 0.0973 -0.6919 -0.4856 3118728 ChemDiv3_007198 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)NC3=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H05 compound treatment 0.188 0.15552 0.3149 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.6185 0.996 3118729 ChemDiv3_007199 Cc1sc2N(CN(Cc3ccco3)Cc2c1C)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H06 compound treatment -0.385 -0.41748 -0.8454 -0.357 -0.39095 -0.9621 -0.231 -0.26537 -0.7046 -1.4504 -0.9922 3026934 ChemDiv3_007200 CCN1C(=O)/C(=C\C=C\2/Sc3ccc(Cl)cc3N2C)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H07 compound treatment -0.467 -0.49948 -1.0114 -0.421 -0.45495 -1.1196 -0.417 -0.45137 -1.1985 -1.9223 -0.9976 3118730 ChemDiv3_007201 Cc1ccc2cc3CCN(c3nc2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H08 compound treatment 1.526 1.4935 2.419 1.083 1.0491 2.483 1.214 1.1796 2.8415 4.4707 0.9974 1574479 ChemDiv3_007202 O=C(CCSc1ccccc1)NC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H09 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.2891 -0.6007 3118731 ChemDiv3_007203 Cc1ccc2cc3CCN(c3nc2c1)c4ccc(cc4)C(=O)NCc5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H10 compound treatment 2.368 2.3355 2.8769 3.118 3.0841 3.8147 0.867 0.83263 2.2108 5.1398 0.9763 1738369 ChemDiv3_007204 CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H11 compound treatment 1.3 1.2675 2.2451 1.786 1.7521 3.1416 0.857 0.82263 2.1843 4.3711 0.9853 3026935 ChemDiv3_007205 CCOC(=O)c1ccc2nc(nc(N3CC(C)OC(C)C3)c2c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H12 compound treatment 1.35 1.3175 2.2862 1.765 1.7311 3.1264 1.5 1.4656 3.1436 4.9399 0.9903 1558178 ChemDiv3_007206 CCCCn1c(SCC(=O)OCC)nc2n(CCc3ccccc3)c(=S)sc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H13 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.667 0.63263 1.6798 1.2963 0.7191 3118732 ChemDiv3_007207 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1CCCn4ccnc4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H14 compound treatment 0.714 0.68152 1.38 0.643 0.60905 1.4989 0.833 0.79863 2.1205 2.8865 0.9815 1230528 ChemDiv3_007208 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)Nc4ccc(C)c(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H15 compound treatment 2.5 2.4675 2.9305 2.154 2.1201 3.3783 2.8 2.7656 3.9834 5.9422 0.9922 3118733 ChemDiv3_007209 N(c1ccccc1)c2ccc(nn2)n3ccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H16 compound treatment 0.13 0.097522 0.1975 0.5 0.46605 1.147 0.692 0.65763 1.7462 1.7844 0.8503 3026936 ChemDiv3_007210 CC(C)c1ccc(NC(=O)c2coc(=O)c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H17 compound treatment 0.5 0.46752 0.9467 0.636 0.60205 1.4817 0.163 0.12863 0.3415 1.5992 0.8928 3118734 ChemDiv3_007211 CC(C)c1ccc(C)c(OP2(=O)COc3ccccc3OC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H18 compound treatment 0.923 0.89052 1.8032 0.0 -0.033946 -0.0835 0.692 0.65763 1.7462 2.001 0.7967 3026937 ChemDiv3_007212 CCOC(=O)c1cnc2cc(ccc2c1N(C)Cc3ccccc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H19 compound treatment 0.429 0.39652 0.8029 0.368 0.33405 0.8221 0.583 0.54863 1.4567 1.7793 0.9589 3118735 ChemDiv3_007213 Cc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H20 compound treatment 2.05 2.0175 2.7309 2.75 2.7161 3.6718 1.438 1.4036 3.0836 5.4769 0.9926 3118736 ChemDiv3_007214 CCOC(=O)c1cnc2ccc(OCC)cc2c1N3CCN(CC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H21 compound treatment -0.211 -0.24348 -0.493 0.071 0.037054 0.0912 0.071 0.036626 0.0973 -0.1759 -0.3443 3026938 ChemDiv3_007215 Cc1ccccc1/N=C/c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H22 compound treatment -0.053 -0.085478 -0.1731 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.5841 -0.7497 3118737 ChemDiv3_007216 CCn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)/sc4c1ccc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H23 mock treatment 0.409 0.37652 0.7624 -0.312 -0.34595 -0.8514 0.0 -0.034374 -0.0913 -0.1041 -0.0908 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 H24 mock treatment -0.182 -0.21448 -0.4343 0.0 -0.033946 -0.0835 0.056 0.021626 0.0574 -0.2658 -0.5961 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I01 compound treatment 0.214 0.18152 0.3676 0.0 -0.033946 -0.0835 -0.5 -0.53437 -1.4189 -0.6552 -0.4463 3026939 ChemDiv3_007217 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCc4ccccc34)n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I02 compound treatment 1.706 1.6735 2.5385 1.6 1.5661 2.9991 1.059 1.0246 2.6458 4.7247 0.9974 3118738 ChemDiv3_007218 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I03 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0091 -0.0453 3026940 ChemDiv3_007219 Cc1cc(nc(SCc2ccc(o2)C(=O)O)n1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I04 compound treatment -0.156 -0.18848 -0.3817 -0.049 -0.082946 -0.2041 0.077 0.042626 0.1132 -0.2729 -0.6099 3118739 ChemDiv3_007220 COc1ccc(Br)cc1C(=O)N2Cc3cc(OC)c(OC)cc3C4(CCCC4)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I05 compound treatment 1.417 1.3845 2.3389 1.545 1.5111 2.9533 1.429 1.3946 3.0747 4.8306 0.9934 3026941 ChemDiv3_007221 CCSC1=C(C#N)C(=O)NC(S1)c2ccc(OC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I06 compound treatment 0.214 0.18152 0.3676 -0.109 -0.14295 -0.3518 0.194 0.15963 0.4238 0.2538 0.3833 3118740 ChemDiv3_007222 Clc1ccc(cc1)c2onc3cc(ccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I07 compound treatment 2.313 2.2805 2.8535 2.444 2.4101 3.5324 2.667 2.6326 3.9223 5.9514 0.9918 3026942 ChemDiv3_007223 O=C/1Nc2ccccc2\C1=C\C=C\c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I08 compound treatment 3.846 3.8135 3.3254 1.2 1.1661 2.6192 3.154 3.1196 4.1289 5.816 0.9835 3118741 ChemDiv3_007224 CCCn1c2ccc(C)cc2c3nnc(SCCN4CCOCC4)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I09 compound treatment 0.188 0.15552 0.3149 -0.462 -0.49595 -1.2205 0.188 0.15363 0.4079 -0.2874 -0.2169 3118742 ChemDiv3_007225 O=C(C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4)N5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I10 compound treatment 0.308 0.27552 0.5579 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.7317 0.7519 3026943 ChemDiv3_007226 CCC(=O)N1C(CC(=O)Nc2ccc(F)cc2)C(=O)NC3CCCCC31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I11 compound treatment -0.154 -0.18648 -0.3776 -0.692 -0.72595 -1.7866 -0.25 -0.28437 -0.7551 -1.6854 -0.853 1866671 ChemDiv3_007227 O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I12 compound treatment 0.357 0.32452 0.6571 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 0.1492 0.204 3118743 ChemDiv3_007228 COC(=O)C1=C(C)OC(=C(C#N)C1c2cc(C)cc(Cn3ccc(n3)C(F)(F)F)c2C)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I13 compound treatment 2.188 2.1555 2.7975 4.455 4.4211 4.1875 0.238 0.20363 0.5407 4.3449 0.8578 3026944 ChemDiv3_007229 Nc1cccc(c1)c2ccc(CO)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I14 compound treatment 3.118 3.0855 3.1402 0.727 0.69305 1.7056 0.389 0.35463 0.9416 3.3414 0.9042 3118744 ChemDiv3_007230 COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I15 compound treatment -0.25 -0.28248 -0.572 0.091 0.057054 0.1404 0.083 0.048626 0.1291 -0.1746 -0.2896 3026945 ChemDiv3_007231 NS(=O)(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I16 compound treatment -0.382 -0.41448 -0.8393 -0.074 -0.10795 -0.2657 -0.167 -0.20137 -0.5347 -0.9466 -0.9191 1398603 ChemDiv3_007232 Nc1nonc1N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I17 compound treatment 0.96 0.92752 1.8782 2.636 2.6021 3.6223 1.154 1.1196 2.7688 4.7743 0.9682 3118745 ChemDiv3_007233 COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I18 compound treatment -0.4 -0.43248 -0.8757 -0.12 -0.15395 -0.3789 -0.682 -0.71637 -1.9021 -1.8226 -0.8564 3026838 ChemDiv3_007234 CC1CC(=O)c2cnc(nc2C1)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I19 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.5 -0.53437 -1.4189 -0.8317 -0.5846 3118881 ChemDiv3_007235 COC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I20 compound treatment 1.857 1.8245 2.6281 1.2 1.1661 2.6192 0.846 0.81163 2.1551 4.2737 0.996 3026840 ChemDiv3_007236 NC1=C(C#N)C(N=C2SCCN21)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I21 compound treatment 1.517 1.4845 2.4126 1.444 1.4101 2.8645 1.833 1.7986 3.4246 5.0239 0.99 3118882 ChemDiv3_007237 CCc1cc(C(N2CCN(CCO)CC2)c3ccc(Cl)cc3)c(NC(=O)c4ccccc4)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I22 compound treatment 1.071 1.0385 2.0337 0.455 0.42105 1.0362 0.867 0.83263 2.2108 3.0489 0.9595 3026842 ChemDiv3_007238 CCCCN1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I23 mock treatment 0.429 0.39652 0.8029 0.5 0.46605 1.147 0.083 0.048626 0.1291 1.2003 0.8537 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 I24 mock treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.7644 0.8669 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J01 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.357 0.32263 0.8567 0.4084 0.4731 3026843 ChemDiv3_007239 Oc1ccc(CNc2cccc(c2)C(F)(F)F)c3cccnc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J02 compound treatment -0.913 -0.94548 -1.9145 0.071 0.037054 0.0912 0.118 0.083626 0.222 -0.9245 -0.4791 3118883 ChemDiv3_007240 Oc1ccc(Cl)cc1/C=N/c2ccc3nc(SCC=C)sc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J03 compound treatment 2.389 2.3565 2.8857 1.538 1.5041 2.9474 2.385 2.3506 3.7787 5.5494 0.992 1273454 ChemDiv3_007241 COc1ccc(cc1)C(N2CCOCC2)c3ccc4cccnc4c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J04 compound treatment 0.667 0.63452 1.2849 1.6 1.5661 2.9991 1.0 0.96563 2.564 3.9536 0.9528 3026846 ChemDiv3_007242 O=C1CCCC(=O)C1=CNc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J05 compound treatment 0.339 0.30652 0.6207 0.273 0.23905 0.5883 0.538 0.50363 1.3372 1.4701 0.9261 3118884 ChemDiv3_007243 Cc1cccc(C)c1OCc2nnc(CCc3ccccc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J06 compound treatment 1.647 1.6145 2.5009 1.267 1.2331 2.6914 0.462 0.42763 1.1355 3.6533 0.95 1651075 ChemDiv3_007244 O=C1N(N=C2CCCCCC2)C(Nc3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J07 compound treatment 1.313 1.2805 2.256 -0.357 -0.39095 -0.9621 1.8 1.7656 3.3995 2.7097 0.6464 3118885 ChemDiv3_007245 FC(F)(F)c1c(C#N)c(SCc2ccccc2Cl)nc3-c4ccoc4CCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J08 compound treatment 3.769 3.7365 3.3082 3.25 3.2161 3.8606 4.692 4.6576 4.5714 6.7782 0.9914 1275637 ChemDiv3_007246 Fc1ccccc1C(=O)NCC(=O)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J09 compound treatment 0.6 0.56752 1.1492 0.692 0.65805 1.6195 0.8 0.76563 2.0329 2.7722 0.9755 3026850 ChemDiv3_007247 CC12CNC3(CO)CC2CCC13C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J10 compound treatment 0.526 0.49352 0.9993 1.0 0.96605 2.3775 1.111 1.0766 2.7144 3.5168 0.9393 3118886 ChemDiv3_007248 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J11 compound treatment -0.2 -0.23248 -0.4708 -0.333 -0.36695 -0.9031 -0.083 -0.11737 -0.3117 -0.9731 -0.9137 3026852 ChemDiv3_007249 CCOC(=O)c1ccc2nc(nc(N3CCCCC3)c2c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J12 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.2483 -0.8408 1632505 ChemDiv3_007250 COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J13 compound treatment -0.143 -0.17548 -0.3553 0.5 0.46605 1.147 0.385 0.35063 0.931 0.9946 0.6546 3118887 ChemDiv3_007251 Cc1cc2OC(=C(C#N)C(c3cccs3)c2c(=O)n1CC4CCCO4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J14 compound treatment 0.143 0.11052 0.2238 0.417 0.38305 0.9427 0.214 0.17963 0.477 0.9489 0.8786 1147245 ChemDiv3_007252 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC(CC4)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J15 compound treatment 0.1 0.067522 0.1367 -0.2 -0.23395 -0.5758 -0.125 -0.15937 -0.4232 -0.4978 -0.6842 3026904 ChemDiv3_007253 Oc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J16 compound treatment 1.913 1.8805 2.6592 3.727 3.6931 4.0074 1.417 1.3826 3.0627 5.6172 0.9852 3118888 ChemDiv3_007254 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)Cn3cnc4sc5CCCCc5c4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J17 compound treatment -0.184 -0.21648 -0.4384 1.0 0.96605 2.3775 1.0 0.96563 2.564 2.5999 0.7378 3026906 ChemDiv3_007255 COC(=O)c1ccc(OP2(=O)COc3ccccc3OC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J18 compound treatment 0.471 0.43852 0.888 0.102 0.068054 0.1675 0.333 0.29863 0.7929 1.0672 0.8877 3026908 ChemDiv3_007256 CCOC(=O)c1cnc2cc(ccc2c1N3CCCCCC3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J19 compound treatment 1.643 1.6105 2.4983 1.429 1.3951 2.8507 2.846 2.8116 4.0036 5.3998 0.9794 3118889 ChemDiv3_007257 Oc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J20 compound treatment 0.462 0.42952 0.8698 0.455 0.42105 1.0362 0.583 0.54863 1.4567 1.9415 0.9766 1384020 ChemDiv3_007258 O=C(N(C1CCCCC1)c2ccccc2)c3cnc4SCCn4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J21 compound treatment 0.643 0.61052 1.2363 0.385 0.35105 0.864 0.188 0.15363 0.4079 1.4481 0.9268 3026911 ChemDiv3_007259 CSc1nc(=O)c(Cc2ccccc2)n[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J22 compound treatment 3.267 3.2345 3.1826 3.833 3.7991 4.0366 4.143 4.1086 4.4401 6.7315 0.991 1518725 ChemDiv3_007260 COc1ccc(cc1)C(=O)NCCn2cc(SC(C)c3ccccc3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J23 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0606 -0.4262 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 J24 mock treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.3445 -0.9056 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K01 compound treatment 5.786 5.7535 3.6444 3.889 3.8551 4.0516 3.083 3.0486 4.1015 6.8113 0.9986 1788828 ChemDiv3_007261 O=C(N1CCc2ccccc2C1)c3nc4ncccn4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K02 compound treatment -0.053 -0.085478 -0.1731 0.818 0.78405 1.9296 0.545 0.51063 1.3558 1.7969 0.7599 3118890 ChemDiv3_007262 CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K03 compound treatment -0.684 -0.71648 -1.4508 -0.462 -0.49595 -1.2205 -0.357 -0.39137 -1.0392 -2.1423 -0.9909 3026914 ChemDiv3_007263 CCOC(=O)c1cnn2c(cc(C)nc12)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K04 compound treatment 1.737 1.7045 2.5576 2.273 2.2391 3.4445 2.667 2.6326 3.9223 5.7298 0.9857 3118891 ChemDiv3_007264 Nc1ccc2[nH]c(CCC(=O)O)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K05 compound treatment 1.3 1.2675 2.2451 0.364 0.33005 0.8123 0.643 0.60863 1.616 2.6982 0.9359 1026774 ChemDiv3_007265 COc1ccc(cc1)[n+]2cc(O)on2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K06 compound treatment -0.071 -0.10348 -0.2095 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.3986 0.576 3118892 ChemDiv3_007266 Cc1cc2C(=O)C(=C(C(=O)c2cc1C)c3ccccc3)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K07 compound treatment 0.929 0.89652 1.8154 0.818 0.78405 1.9296 0.917 0.88263 2.3436 3.5152 0.9938 3026917 ChemDiv3_007267 CCc1cccc2c(c[nH]c12)C(C(=O)c3ccccc3)c4c[nH]c5c(CC)cccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K08 compound treatment 0.286 0.25352 0.5134 0.091 0.057054 0.1404 0.462 0.42763 1.1355 1.033 0.8238 3118893 ChemDiv3_007268 OCC1CCCN1CC2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K09 compound treatment -0.263 -0.29548 -0.5983 -0.706 -0.73995 -1.821 -0.062 -0.096374 -0.2559 -1.5446 -0.7987 3118894 ChemDiv3_007269 CC(C)CNC(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K10 compound treatment -0.167 -0.19948 -0.4039 0.091 0.057054 0.1404 0.154 0.11963 0.3176 0.0312 0.0587 3026967 ChemDiv3_007270 Cn1c(=O)n(C)c2nc(ncc2c1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K11 compound treatment 0.471 0.43852 0.888 0.75 0.71605 1.7622 0.154 0.11963 0.3176 1.7135 0.8573 1131768 ChemDiv3_007271 CC(=O)Nc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K12 compound treatment -0.187 -0.21948 -0.4444 0.154 0.12005 0.2955 0.231 0.19663 0.5221 0.2154 0.2885 3026969 ChemDiv3_007272 CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)NC1c3cc(C)ccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K13 compound treatment 0.15 0.11752 0.238 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.2701 -0.4023 3118895 ChemDiv3_007273 O=C1/C(=C/Nc2ccccc2c3nc4ccccc4c(=O)o3)/Sc5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K14 compound treatment -0.15 -0.18248 -0.3695 0.818 0.78405 1.9296 1.091 1.0566 2.6884 2.4529 0.7366 3026972 ChemDiv3_007274 O=C(CSc1nc2ccccc2nc1N3CCCC3)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K15 compound treatment 0.15 0.11752 0.238 -0.071 -0.10495 -0.2583 0.071 0.036626 0.0973 0.0444 0.1219 3118896 ChemDiv3_007275 NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K16 compound treatment 1.15 1.1175 2.1113 1.091 1.0571 2.4928 1.417 1.3826 3.0627 4.4264 0.9885 3118897 ChemDiv3_007276 CCN(CC)CCn1c(=N)n(Cc2ccc(cc2)C(C)(C)C)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K17 compound treatment 0.591 0.55852 1.131 0.583 0.54905 1.3512 0.615 0.58063 1.5417 2.3232 0.9923 1582818 ChemDiv3_007277 CCC(=O)Nc1nonc1c2nc3ccccc3n2CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K18 compound treatment 1.846 1.8135 2.6218 2.083 2.0491 3.3366 2.0 1.9656 3.5441 5.4863 0.9923 3118898 ChemDiv3_007278 Cc1ccc(cc1)S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K19 compound treatment 0.462 0.42952 0.8698 0.583 0.54905 1.3512 0.846 0.81163 2.1551 2.5265 0.9398 3026975 ChemDiv3_007279 Cc1ccc(o1)C(O)C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K20 compound treatment 0.8 0.76752 1.5542 0.545 0.51105 1.2577 0.571 0.53663 1.4249 2.4461 0.9963 3118899 ChemDiv3_007280 Cc1ccc(cc1)C2=NC(N=C3SCCN32)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K21 compound treatment 1.375 1.3425 2.3062 0.947 0.91305 2.2471 1.0 0.96563 2.564 4.1091 0.9983 3026978 ChemDiv3_007281 CCOC(=O)C1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K22 compound treatment 0.25 0.21752 0.4405 -0.286 -0.31995 -0.7874 0.143 0.10863 0.2884 -0.0338 -0.0357 3118900 ChemDiv3_007282 CCCCN1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K23 mock treatment -0.5 -0.53248 -1.0782 0.25 0.21605 0.5317 0.071 0.036626 0.0973 -0.2594 -0.2151 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 K24 mock treatment 0.0 -0.032478 -0.0658 0.308 0.27405 0.6745 0.154 0.11963 0.3176 0.5348 0.7146 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L01 compound treatment 4.765 4.7325 3.4997 2.923 2.8891 3.7419 3.833 3.7986 4.3546 6.6951 0.9957 1446827 ChemDiv3_007283 COc1ccc(cc1)C(N2CCOCC2)c3c(C)[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L02 compound treatment 2.615 2.5825 2.9743 2.286 2.2521 3.4515 1.545 1.5106 3.1855 5.5491 0.9981 3026980 ChemDiv3_007284 COc1ccc(/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)cc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L03 compound treatment 0.813 0.78052 1.5805 0.091 0.057054 0.1404 0.3 0.26563 0.7053 1.4008 0.8067 3119027 ChemDiv3_007285 CC(=O)Nc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L04 compound treatment 0.125 0.092522 0.1874 0.3 0.26605 0.6548 0.273 0.23863 0.6336 0.852 0.9159 1408100 ChemDiv3_007286 Clc1ccc(cc1)C(=O)c2ccc(cc2)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L05 compound treatment 0.059 0.026522 0.0537 0.182 0.14805 0.3644 0.023 -0.011374 -0.0302 0.2239 0.606 3027023 ChemDiv3_007287 COC(=O)CC1N(CCNC1=O)C(=O)OC(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L06 compound treatment 9.923 9.8905 3.9845 3.364 3.3301 3.8983 7.714 7.6796 5.0295 7.4549 0.9929 3119028 ChemDiv3_007288 COc1ccc(cc1)/C(=N/N2C(Nc3ccccc3C2=O)c4ccccc4O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L07 compound treatment 2.875 2.8425 3.0648 0.846 0.81205 1.9985 2.571 2.5366 3.8757 5.161 0.9683 3119029 ChemDiv3_007289 COC(=O)c1ccccc1NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L08 compound treatment 1.0 0.96752 1.9592 1.286 1.2521 2.7111 1.158 1.1236 2.7738 4.2978 0.9891 3027025 ChemDiv3_007290 Cc1cc2nc3s/c(=C/4\C(=O)N(CC(=O)O)c5ccccc45)/c(=O)n3c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L09 compound treatment -0.187 -0.21948 -0.4444 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.5607 -0.8916 3119030 ChemDiv3_007291 Cc1ccc(NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L10 compound treatment 1.118 1.0855 2.0805 1.643 1.6091 3.0336 1.308 1.2736 2.9483 4.6549 0.9874 3027027 ChemDiv3_007292 COC(=O)Nc1ccc(cc1)C(=O)NCC2CCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L11 compound treatment 2.105 2.0725 2.758 3.0 2.9661 3.7714 2.154 2.1196 3.6441 5.8737 0.9913 3119031 ChemDiv3_007293 CCOC(=O)c1ccc2nc(nc(NCc3ccc(Cl)cc3)c2c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L12 compound treatment 0.095 0.062522 0.1266 0.941 0.90705 2.2323 0.933 0.89863 2.3861 2.7395 0.8378 1631642 ChemDiv3_007294 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L13 compound treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.0095 0.014 3119032 ChemDiv3_007295 Cc1cc(O)cc(=O)n1Cc2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L14 compound treatment 2.571 2.5385 2.9579 1.077 1.0431 2.4756 2.091 2.0566 3.6043 5.218 0.9884 1665168 ChemDiv3_007296 COc1ccc(c(OC)c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NC4CCCC(C)C4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L15 compound treatment 0.034 0.0015225 0.0031 0.0 -0.033946 -0.0835 0.059 0.024626 0.0654 -0.0087 -0.082 3027031 ChemDiv3_007297 C1CCN(CC1)c2ncnc3c4ccccc4oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L16 compound treatment 1.267 1.2345 2.2171 0.667 0.63305 1.558 0.727 0.69263 1.8391 3.2413 0.9897 1122672 ChemDiv3_007298 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(C)C4=C2C(=O)CC(C)(C)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L17 compound treatment -0.143 -0.17548 -0.3553 -0.091 -0.12495 -0.3075 -0.182 -0.21637 -0.5745 -0.7144 -0.9625 3027033 ChemDiv3_007299 Clc1ccc2nc(NP3(=O)COc4ccccc4O3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L18 compound treatment 1.125 1.0925 2.0873 0.214 0.18005 0.4431 0.75 0.71563 1.9002 2.558 0.8953 3119033 ChemDiv3_007300 CCOC(=O)c1cnc2cc(ccc2c1N3CC(C)CC(C)C3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L19 compound treatment -0.5 -0.53248 -1.0782 -0.7 -0.73395 -1.8063 -0.609 -0.64337 -1.7083 -2.6517 -0.9785 3027035 ChemDiv3_007301 CCC1(CC)C(=O)N(CC(=O)OC)C(=O)N(C)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L20 compound treatment 1.217 1.1845 2.1731 0.875 0.84105 2.0699 1.111 1.0766 2.7144 4.0169 0.9927 1630796 ChemDiv3_007302 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L21 compound treatment -0.3 -0.33248 -0.6732 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.7937 -0.8691 3119034 ChemDiv3_007303 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4ccc(C)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L22 compound treatment 0.4 0.36752 0.7442 0.792 0.75805 1.8656 0.6 0.56563 1.5019 2.3739 0.9465 1710843 ChemDiv3_007304 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L23 mock treatment 0.211 0.17852 0.3615 0.0 -0.033946 -0.0835 0.067 0.032626 0.0866 0.2105 0.5525 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 L24 mock treatment 0.05 0.017522 0.0355 -0.556 -0.58995 -1.4519 0.0 -0.034374 -0.0913 -0.8705 -0.5982 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M01 compound treatment -0.429 -0.46148 -0.9345 0.333 0.29905 0.736 -0.318 -0.35237 -0.9356 -0.6548 -0.4327 1183622 ChemDiv3_007305 O=C(NCc1ccccc1)c2nc3ncccn3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M02 compound treatment 0.278 0.24552 0.4972 -0.364 -0.39795 -0.9794 -0.3 -0.33437 -0.8878 -0.791 -0.5601 3119035 ChemDiv3_007306 COc1ccc(CNC(=O)c2c(C)oc3c2cc(OC(=O)C)c4ccccc34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M03 compound treatment 0.294 0.26152 0.5296 0.583 0.54905 1.3512 -0.25 -0.28437 -0.7551 0.6499 0.3973 3027121 ChemDiv3_007307 COc1cccc(c1)C2CC(n3ncc(C(=O)O)c3N2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M04 compound treatment -0.468 -0.50048 -1.0134 0.333 0.29905 0.736 0.182 0.14763 0.392 0.0661 0.0504 3119036 ChemDiv3_007308 Cc1ccc2[nH]c(CCCC(=O)O)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M05 compound treatment 0.577 0.54452 1.1026 0.063 0.029054 0.0715 0.095 0.060626 0.161 0.7708 0.6903 3027123 ChemDiv3_007309 CCSC1=C(C#N)C(=O)NC(S1)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M06 compound treatment 0.333 0.30052 0.6085 0.636 0.60205 1.4817 0.417 0.38263 1.016 1.7934 0.9455 3119037 ChemDiv3_007310 O=C(Nc1ccccc1)C2CC(=O)n3ncnc3N2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M07 compound treatment 6.333 6.3005 3.7075 6.0 5.9661 4.4594 5.667 5.6326 4.7577 7.462 0.9948 1057220 ChemDiv3_007311 OC(COc1ccccc1)Cn2ccccc2=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M08 compound treatment 1.214 1.1815 2.1704 1.2 1.1661 2.6192 1.769 1.7346 3.3754 4.7141 0.9837 3027125 ChemDiv3_007312 CC(=O)Nc1cccc(c1)c2nn3c(C)nnc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M09 compound treatment -0.346 -0.37848 -0.7664 -0.5 -0.53395 -1.3141 -0.45 -0.48437 -1.2861 -1.9437 -0.9757 3119038 ChemDiv3_007313 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCc4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M10 compound treatment 0.286 0.25352 0.5134 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.1111 -0.137 3027127 ChemDiv3_007314 COC(=O)c1c(C)ncc2COC(C)OCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M11 compound treatment 0.8 0.76752 1.5542 1.833 1.7991 3.1749 3.0 2.9656 4.0684 5.0792 0.9424 3119039 ChemDiv3_007315 Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M12 compound treatment 0.063 0.030522 0.0618 0.417 0.38305 0.9427 0.333 0.29863 0.7929 1.0378 0.8414 3027129 ChemDiv3_007316 O=C(CSc1ccccn1)N2CCN(C2)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M13 compound treatment 1.348 1.3155 2.2846 1.0 0.96605 2.3775 1.611 1.5766 3.2445 4.5649 0.9868 3119040 ChemDiv3_007317 CN(C)CCNC(=O)c1cc2ccccc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M14 compound treatment 0.722 0.68952 1.3962 0.167 0.13305 0.3275 0.4 0.36563 0.9708 1.5557 0.8983 3119041 ChemDiv3_007318 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M15 compound treatment 1.278 1.2455 2.2265 0.583 0.54905 1.3512 1.231 1.1966 2.8614 3.7177 0.9608 3027131 ChemDiv3_007319 COCCn1c(nc(=S)c2COC(C)(C)Cc21)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M16 compound treatment -0.222 -0.25448 -0.5153 0.333 0.29905 0.736 0.091 0.056626 0.1504 0.2142 0.2352 3027133 ChemDiv3_007320 Cn1c(=N)n(CCCOc2ccc(F)cc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M17 compound treatment 3.192 3.1595 3.1616 1.778 1.7441 3.1358 1.88 1.8456 3.4595 5.6331 0.999 3119042 ChemDiv3_007321 Cc1ccn2cc(cc2c1)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M18 compound treatment -0.118 -0.15048 -0.3047 0.167 0.13305 0.3275 -0.154 -0.18837 -0.5002 -0.2756 -0.4108 3119043 ChemDiv3_007322 Cc1ccc2C(=O)NC(Nc2c1)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M19 compound treatment 1.933 1.9005 2.67 1.0 0.96605 2.3775 1.25 1.2156 2.8834 4.5789 0.9969 3027207 ChemDiv3_007323 CCOC(=O)c1ccc(Nc2nnc3n(CC=C)c(=O)c4c(C)c(C)sc4n23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M20 compound treatment 1.571 1.5385 2.4503 1.0 0.96605 2.3775 1.231 1.1966 2.8614 4.4394 0.9966 3119044 ChemDiv3_007324 CC1=C(C#N)C(N=C(N1)c2ccncc2)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M21 compound treatment 0.615 0.58252 1.1796 0.25 0.21605 0.5317 0.308 0.27363 0.7265 1.4075 0.9485 3027209 ChemDiv3_007325 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M22 compound treatment 0.5 0.46752 0.9467 0.25 0.21605 0.5317 1.25 1.2156 2.8834 2.5183 0.8173 3119045 ChemDiv3_007326 CC1=C(C#N)C(N=C(Cc2ccccc2)N1)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M23 mock treatment 0.188 0.15552 0.3149 0.167 0.13305 0.3275 0.357 0.32263 0.8567 0.8655 0.8925 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 M24 mock treatment 0.133 0.10052 0.2036 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.2354 0.6359 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N01 compound treatment 0.5 0.46752 0.9467 0.545 0.51105 1.2577 -0.357 -0.39137 -1.0392 0.6727 0.3567 1651520 ChemDiv3_007327 COc1ccc(cc1)C(OC(=O)c2ccccc2)c3nccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N02 compound treatment 0.952 0.91952 1.862 1.308 1.2741 2.7336 0.923 0.88863 2.3595 4.0155 0.9883 1505116 ChemDiv3_007328 Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N03 compound treatment 0.619 0.58652 1.1877 1.308 1.2741 2.7336 1.462 1.4276 3.1072 4.0579 0.9425 3119046 ChemDiv3_007329 CC(=O)N1CN(Cc2c3CCCCc3sc12)C4CCS(=O)(=O)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N04 compound treatment 0.75 0.71752 1.4529 0.167 0.13305 0.3275 0.333 0.29863 0.7929 1.4857 0.8805 1135097 ChemDiv3_007330 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)c(C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N05 compound treatment 0.013 -0.019478 -0.0394 0.273 0.23905 0.5883 0.143 0.10863 0.2884 0.4834 0.7365 3119047 ChemDiv3_007331 Oc1ccc(NC(=O)CN2CC(=O)Oc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N06 compound treatment 0.813 0.78052 1.5805 0.172 0.13805 0.3398 0.692 0.65763 1.7462 2.1168 0.8896 3027214 ChemDiv3_007332 CCOC(=O)C1=C(NC(=S)NC1CC)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N07 compound treatment 0.2 0.16752 0.3392 0.8 0.76605 1.8853 0.231 0.19663 0.5221 1.5858 0.7987 3119048 ChemDiv3_007333 CC(C)(C)NC(=O)c1ccc(cc1)n2nc(c3CCc4occc4-c32)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N08 compound treatment 2.846 2.8135 3.0553 0.667 0.63305 1.558 1.25 1.2156 2.8834 4.3282 0.966 3119179 ChemDiv3_007334 CCc1nnc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N09 compound treatment 1.235 1.2025 2.1892 0.387 0.35305 0.8689 3.333 3.2986 4.1945 4.1872 0.8704 3027218 ChemDiv3_007335 OC(=O)c1nn(c-2c1CCc3occc32)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N10 compound treatment -0.458 -0.49048 -0.9932 -0.647 -0.68095 -1.6758 -0.429 -0.46337 -1.2304 -2.2513 -0.9771 3119180 ChemDiv3_007336 COc1ccc(NC(=C2C(=O)CC(C)(C)CC2=O)CCCN3C(=O)c4ccccc4C3=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N11 compound treatment 1.438 1.4055 2.3548 0.615 0.58105 1.43 1.083 1.0486 2.6778 3.7312 0.9712 3027294 ChemDiv3_007337 CCOC(=O)c1ccc2nc(nc(NCCc3ccc(OC)cc3)c2c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N12 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.2483 -0.8408 1740813 ChemDiv3_007338 COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCN(CC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N13 compound treatment -0.125 -0.15748 -0.3189 -0.182 -0.21595 -0.5315 -0.647 -0.68137 -1.8092 -1.5355 -0.8029 3027297 ChemDiv3_007339 COc1ccc(Cn2c(C)cc(O)cc2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N14 compound treatment 0.778 0.74552 1.5096 0.867 0.83305 2.0502 0.882 0.84763 2.2507 3.3547 0.9872 1296230 ChemDiv3_007340 Cc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N15 compound treatment 2.0 1.9675 2.7054 2.154 2.1201 3.3783 1.529 1.4946 3.1708 5.343 0.9959 3027299 ChemDiv3_007341 OCn1c2CCCCc2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N16 compound treatment 2.65 2.6175 2.9872 1.5 1.4661 2.9146 0.667 0.63263 1.6798 4.3772 0.973 3119181 ChemDiv3_007342 Cc1ccc(cc1C)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccs5)C(=O)CC(C)(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N17 compound treatment 0.31 0.27752 0.562 0.909 0.87505 2.1535 0.667 0.63263 1.6798 2.5376 0.9101 3027303 ChemDiv3_007343 Brc1ccc(cc1)C(=O)C(C(=O)N2CCCCC2)n3ccccc3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N18 compound treatment 1.533 1.5005 2.4239 0.938 0.90405 2.2249 1.154 1.1196 2.7688 4.2826 0.9959 3119182 ChemDiv3_007344 CCOC(=O)c1cnc2c(OC)cccc2c1NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N19 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 1.333 1.2986 2.9754 3.8337 0.9706 3027305 ChemDiv3_007345 CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N20 compound treatment 1.071 1.0385 2.0337 1.846 1.8121 3.1839 1.0 0.96563 2.564 4.4927 0.984 1741518 ChemDiv3_007346 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC(C)C4)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N21 compound treatment 0.0 -0.032478 -0.0658 -0.045 -0.078946 -0.1943 0.0 -0.034374 -0.0913 -0.2028 -0.9035 3027307 ChemDiv3_007347 COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N22 compound treatment 1.138 1.1055 2.0999 1.0 0.96605 2.3775 0.545 0.51063 1.3558 3.3678 0.9763 1286138 ChemDiv3_007348 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N23 mock treatment -0.133 -0.16548 -0.3351 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.0338 0.0567 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 N24 mock treatment -0.143 -0.17548 -0.3553 0.083 0.049054 0.1207 -0.083 -0.11737 -0.3117 -0.3154 -0.6465 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O01 compound treatment 1.333 1.3005 2.2724 0.636 0.60205 1.4817 0.133 0.098626 0.2619 2.3186 0.8507 1788832 ChemDiv3_007349 O=C(N(Cc1ccccc1)Cc2ccccc2)c3nc4ncccn4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O02 compound treatment 1.586 1.5535 2.4605 0.75 0.71605 1.7622 0.316 0.28163 0.7478 2.8697 0.9205 3119183 ChemDiv3_007350 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccc4cccnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O03 compound treatment -0.435 -0.46748 -0.9466 -0.588 -0.62195 -1.5306 -0.533 -0.56737 -1.5065 -2.3 -0.98 3027446 ChemDiv3_007351 COc1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O04 compound treatment 0.444 0.41152 0.8333 0.727 0.69305 1.7056 0.667 0.63263 1.6798 2.4357 0.9609 3119184 ChemDiv3_007352 OC(=O)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=O)O)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O05 compound treatment 0.731 0.69852 1.4145 0.727 0.69305 1.7056 0.385 0.35063 0.931 2.3389 0.9731 3027447 ChemDiv3_007353 CCSC1=C(C#N)C(=O)NCS1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O06 compound treatment 1.846 1.8135 2.6218 3.75 3.7161 4.0139 2.083 2.0486 3.5991 5.9091 0.9857 3119185 ChemDiv3_007354 Clc1ccccc1C2N=C(Nc3nc4ccccc4s3)NC5=C2C(=O)CCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O07 compound treatment 3.385 3.3525 3.2144 2.417 2.3831 3.5191 3.0 2.9656 4.0684 6.2365 0.9952 3027478 ChemDiv3_007355 COc1ccc(cc1)C2=Cc3ccccc3C(C)(C)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O08 compound treatment 0.8 0.76752 1.5542 0.833 0.79905 1.9665 0.923 0.88863 2.3595 3.3949 0.9862 3119186 ChemDiv3_007356 CC1(C)CC(=O)C2=C(C1)NCN(Cc3ccc4OCOc4c3)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O09 compound treatment -0.696 -0.72848 -1.4751 -0.6 -0.63395 -1.5602 -0.9 -0.93437 -2.481 -3.1848 -0.9707 3119187 ChemDiv3_007357 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)Nc4ccccc4C(F)(F)F)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O10 compound treatment -0.133 -0.16548 -0.3351 0.071 0.037054 0.0912 0.154 0.11963 0.3176 0.0426 0.0905 3027482 ChemDiv3_007358 CCCC[N+]1(C)C2CCC1CC(O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O11 compound treatment 0.737 0.70452 1.4266 0.714 0.68005 1.6736 -0.071 -0.10537 -0.2798 1.6284 0.7345 3027483 ChemDiv3_007359 OCCNS(=O)(=O)c1cccc2cccnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O12 compound treatment -0.176 -0.20848 -0.4222 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.4626 -0.8913 3119188 ChemDiv3_007360 Cc1ccc2oc(c(CN3CCOCC3)c(=O)c2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O13 compound treatment 3.933 3.9005 3.3443 2.091 2.0571 3.3414 1.588 1.5536 3.2242 5.7215 0.9999 3027487 ChemDiv3_007361 CCCN1CC2CCCC3(C1)C(=O)NC4(CCCCC4)N=C23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O14 compound treatment -0.36 -0.39248 -0.7947 -0.105 -0.13895 -0.342 0.667 0.63263 1.6798 0.3135 0.1659 3119189 ChemDiv3_007362 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O15 compound treatment -0.271 -0.30348 -0.6145 -0.333 -0.36695 -0.9031 0.412 0.37763 1.0027 -0.2973 -0.2005 3119190 ChemDiv3_007363 Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O16 compound treatment 1.3 1.2675 2.2451 1.2 1.1661 2.6192 1.333 1.2986 2.9754 4.5263 0.9936 3027489 ChemDiv3_007364 CCn1c(=N)n(CCCOc2ccc(Br)cc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O17 compound treatment 0.378 0.34552 0.6997 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.1276 0.9143 3119191 ChemDiv3_007365 COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O18 compound treatment -0.077 -0.10948 -0.2217 -0.083 -0.11695 -0.2878 -0.231 -0.26537 -0.7046 -0.701 -0.8842 3027491 ChemDiv3_007366 CN(C)C1=NC(N=C(C)O1)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O19 compound treatment 5.154 5.1215 3.5597 2.083 2.0491 3.3366 1.769 1.7346 3.3754 5.9303 0.9996 3119192 ChemDiv3_007367 CN(CCO)C(=O)c1ccc-2c(c1)C(=O)c3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O20 compound treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.188 0.15363 0.4079 0.3681 0.7247 3027493 ChemDiv3_007368 FC(F)(F)C1(C2CC(C=C2)N1C(=O)c3ccncc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O21 compound treatment 0.286 0.25352 0.5134 0.583 0.54905 1.3512 0.692 0.65763 1.7462 2.0847 0.9196 3119193 ChemDiv3_007369 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCc5ccccc5C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O22 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.077 0.042626 0.1132 -0.1303 -0.4302 1582951 ChemDiv3_007370 CCN1CCN(CC1)C(c2cccnc2)c3ccc4cccnc4c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O23 mock treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 -0.5359 -0.7766 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 O24 mock treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 -0.312 -0.34637 -0.9197 -0.522 -0.5639 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P01 compound treatment 0.5 0.46752 0.9467 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.7298 0.705 1619302 ChemDiv3_007371 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P02 compound treatment -2.429 -2.4615 -4.9843 -1.714 -1.7479 -4.3018 -1.909 -1.9434 -5.1601 -8.3405 -0.9971 3119194 ChemDiv3_007372 Cc1ccc2NC(C3CC=CC3c2c1)c4ccc(/N=C/c5ccccc5)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P03 compound treatment 1.302 1.2695 2.2468 0.654 0.62005 1.526 0.7 0.66563 1.7674 3.1986 0.9871 3027529 ChemDiv3_007373 CC(=O)N1CN(CCCn2ccnc2)Cc3c4CCCCc4sc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P04 compound treatment 0.313 0.28052 0.568 0.222 0.18805 0.4628 0.3 0.26563 0.7053 1.0024 0.9856 3027531 ChemDiv3_007374 O=S(=O)(Nc1ccccc1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P05 compound treatment 2.824 2.7915 3.048 2.727 2.6931 3.662 2.909 2.8746 4.0307 6.2011 0.9937 3119195 ChemDiv3_007375 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3CC(=O)Oc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P06 compound treatment 1.059 1.0265 2.0215 1.143 1.1091 2.5546 0.5 0.46563 1.2364 3.3558 0.9631 1922912 ChemDiv3_007376 OC(CC(=O)/C=C/c1ccccc1)(c2ccccc2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P07 compound treatment 0.037 0.0045225 0.0092 -0.444 -0.47795 -1.1762 0.0 -0.034374 -0.0913 -0.7265 -0.6158 3027533 ChemDiv3_007377 COC(=O)c1oc2CC(C)(C)c3nc4ccccc4nc3-c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P08 compound treatment 0.455 0.42252 0.8556 1.0 0.96605 2.3775 0.688 0.65363 1.7355 2.8686 0.9358 1600357 ChemDiv3_007378 CCc1ccc(cc1)N2NC(=O)C(=C(C)C)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P09 compound treatment -0.3 -0.33248 -0.6732 -0.071 -0.10495 -0.2583 -0.071 -0.10537 -0.2798 -0.6994 -0.9042 3119196 ChemDiv3_007379 Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c3ccc(C)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P10 compound treatment 3.8 3.7675 3.3152 3.579 3.5451 3.9648 4.077 4.0426 4.4227 6.7565 0.9933 1389317 ChemDiv3_007380 S=C(NCCc1ccccc1)N2CCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P11 compound treatment 0.941 0.90852 1.8397 2.5 2.4661 3.5595 1.733 1.6986 3.3468 5.0495 0.9672 3119197 ChemDiv3_007381 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1Cc4ccccn4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P12 compound treatment 0.0 -0.032478 -0.0658 0.611 0.57705 1.4202 0.2 0.16563 0.4398 1.0359 0.6961 1520017 ChemDiv3_007382 O=C(NCC1CCCO1)c2ccc3c(=O)n(c4ccccc4)c(=S)[nH]c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P13 compound treatment 0.474 0.44152 0.8941 0.692 0.65805 1.6195 0.75 0.71563 1.9002 2.5483 0.9609 3027536 ChemDiv3_007383 COc1ccc(CCn2c(C)cc(O)cc2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P14 compound treatment 1.5 1.4675 2.4005 1.077 1.0431 2.4756 0.636 0.60163 1.5975 3.7375 0.9835 1672880 ChemDiv3_007384 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P15 compound treatment -0.158 -0.19048 -0.3857 0.222 0.18805 0.4628 0.267 0.23263 0.6177 0.4011 0.4649 3027538 ChemDiv3_007385 O=C1CCC(=O)N1CCOP2(=O)COc3ccccc3OC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P16 compound treatment 0.471 0.43852 0.888 0.1 0.066054 0.1626 0.273 0.23863 0.6336 0.9723 0.8816 3119321 ChemDiv3_007386 CCN(CC)CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4cccc(F)c4)C(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P17 compound treatment -0.187 -0.21948 -0.4444 0.077 0.043054 0.106 0.083 0.048626 0.1291 -0.1209 -0.2546 3027592 ChemDiv3_007387 Oc1ccccc1CNCc2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P18 compound treatment 0.933 0.90052 1.8235 0.174 0.14005 0.3447 0.938 0.90363 2.3993 2.6371 0.8694 3119322 ChemDiv3_007388 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCC4(CC3)OCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P19 compound treatment 0.722 0.68952 1.3962 0.5 0.46605 1.147 1.067 1.0326 2.6566 3.0021 0.9344 1582507 ChemDiv3_007389 CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P20 compound treatment -0.25 -0.28248 -0.572 -0.067 -0.10095 -0.2484 -0.187 -0.22137 -0.5878 -0.813 -0.9487 3119323 ChemDiv3_007390 COC(=O)c1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P21 compound treatment -0.222 -0.25448 -0.5153 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 -0.5011 -0.8533 1257313 ChemDiv3_007391 O=C1N(CCSC(=S)N2CCSCC2)Cc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P22 compound treatment 0.958 0.92552 1.8741 0.474 0.44005 1.083 0.667 0.63263 1.6798 2.6771 0.9771 1190401 ChemDiv3_007392 Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c4ccccc24)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P23 mock treatment 0.588 0.55552 1.1249 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.7677 0.6594 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2021 P24 mock treatment 0.304 0.27152 0.5498 -0.368 -0.40195 -0.9892 -0.029 -0.063374 -0.1683 -0.3508 -0.3066 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A01 compound treatment -0.333 -0.36548 -0.7401 -0.364 -0.39795 -0.9794 0.0 -0.034374 -0.0913 -1.0454 -0.8493 3029892 ChemDiv3_009505 CC1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A02 compound treatment 0.263 0.23052 0.4668 0.0 -0.033946 -0.0835 0.313 0.27863 0.7398 0.6484 0.7379 3029893 ChemDiv3_009506 Cc1cc(C)c2sc(nc2c1)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A03 compound treatment -0.5 -0.53248 -1.0782 -0.75 -0.78395 -1.9293 -0.167 -0.20137 -0.5347 -2.0451 -0.8994 3121157 ChemDiv3_009507 COc1ccc(OC)c(c1)C2N(Cc3ccc(C)cc3)CCCN2Cc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A04 compound treatment 0.787 0.75452 1.5279 1.9 1.8661 3.2207 2.333 2.2986 3.7499 4.9066 0.9483 3029896 ChemDiv3_009508 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SC4CCCCC4)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A05 compound treatment 0.0 -0.032478 -0.0658 -0.381 -0.41495 -1.0212 -0.333 -0.36737 -0.9755 -1.1907 -0.8423 3121158 ChemDiv3_009509 CC1CN(CC(C)O1)C(=O)CCn2c(=O)oc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A06 compound treatment 0.667 0.63452 1.2849 1.25 1.2161 2.6734 1.583 1.5486 3.2198 4.1443 0.9467 3121159 ChemDiv3_009510 O=C(CSc1c2CCCc2nc3ccccc13)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A07 compound treatment -0.143 -0.17548 -0.3553 -0.125 -0.15895 -0.3912 -0.385 -0.41937 -1.1135 -1.0739 -0.8713 3029899 ChemDiv3_009511 CC(C)NC(=O)CCn1c(=O)sc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A08 compound treatment -0.333 -0.36548 -0.7401 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 -0.011 -0.01 3029968 ChemDiv3_009512 COc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A09 compound treatment 1.2 1.1675 2.1578 0.583 0.54905 1.3512 0.429 0.39463 1.0478 2.6309 0.9556 3029970 ChemDiv3_009513 CC(C1Sc2ccccc2N(Cc3ccc(F)cc3)C1=O)C(=O)NC4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A10 compound treatment 0.133 0.10052 0.2036 0.583 0.54905 1.3512 0.667 0.63263 1.6798 1.8675 0.8624 3029973 ChemDiv3_009514 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N(C)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A11 compound treatment 0.286 0.25352 0.5134 -0.083 -0.11695 -0.2878 0.308 0.27363 0.7265 0.5497 0.5879 3029974 ChemDiv3_009515 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A12 compound treatment 0.667 0.63452 1.2849 0.083 0.049054 0.1207 1.167 1.1326 2.7849 2.4194 0.7882 3029975 ChemDiv3_009516 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A13 compound treatment 4.235 4.2025 3.4057 3.7 3.6661 3.9998 4.5 4.4656 4.5281 6.8899 0.9934 3121160 ChemDiv3_009517 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A14 compound treatment 0.389 0.35652 0.7219 0.273 0.23905 0.5883 0.471 0.43663 1.1593 1.4258 0.9588 3029978 ChemDiv3_009518 CCCCN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A15 compound treatment -0.158 -0.19048 -0.3857 0.636 0.60205 1.4817 -0.25 -0.28437 -0.7551 0.1968 0.1153 3121161 ChemDiv3_009519 O=C(CSc1c2CCCCc2nc3ccccc13)NC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A16 compound treatment 0.125 0.092522 0.1874 1.8 1.7661 3.1516 0.385 0.35063 0.931 2.4653 0.749 3029981 ChemDiv3_009520 COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A17 compound treatment 2.6 2.5675 2.9688 0.952 0.91805 2.2594 3.632 3.5976 4.2939 5.4975 0.9665 3121162 ChemDiv3_009521 CC1CCCN(C1)c2c3CCCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A18 compound treatment 1.158 1.1255 2.1189 2.714 2.6801 3.6564 3.917 3.8826 4.3787 5.8624 0.9634 3029984 ChemDiv3_009522 CN(C1CCCCC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)NCCN4CCCC4)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A19 compound treatment 1.286 1.2535 2.2333 0.875 0.84105 2.0699 0.5 0.46563 1.2364 3.1982 0.9732 3121163 ChemDiv3_009523 CC1(C)CC(=O)c2sc(Nc3nc4c(F)cccc4s3)nc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A20 compound treatment 0.733 0.70052 1.4185 2.182 2.1481 3.3942 2.0 1.9656 3.5441 4.8248 0.9445 3121164 ChemDiv3_009524 CCn1cc(C(=O)N2CCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A21 compound treatment -0.2 -0.23248 -0.4708 -0.5 -0.53395 -1.3141 -0.6 -0.63437 -1.6844 -2.003 -0.9156 3029987 ChemDiv3_009525 Fc1ccc(Nc2nc3ccc(F)cc3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A22 compound treatment 0.471 0.43852 0.888 0.273 0.23905 0.5883 0.467 0.43263 1.1487 1.5156 0.9674 3121165 ChemDiv3_009526 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NC3CCCC3)c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A23 mock treatment 0.077 0.044522 0.0902 0.25 0.21605 0.5317 0.231 0.19663 0.5221 0.6605 0.8799 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 A24 mock treatment 0.2 0.16752 0.3392 0.333 0.29905 0.736 0.167 0.13263 0.3522 0.8241 0.9326 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B01 compound treatment 0.471 0.43852 0.888 0.273 0.23905 0.5883 -0.077 -0.11137 -0.2957 0.6816 0.6166 3029990 ChemDiv3_009527 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B02 compound treatment -0.2 -0.23248 -0.4708 0.167 0.13305 0.3275 -0.312 -0.34637 -0.9197 -0.6137 -0.5663 3029992 ChemDiv3_009528 CC(C)NC(=O)c1cc(C)nn1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B03 compound treatment 0.684 0.65152 1.3193 -0.071 -0.10495 -0.2583 -0.133 -0.16737 -0.4444 0.356 0.2514 3030151 ChemDiv3_009529 CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B04 compound treatment 1.15 1.1175 2.1113 0.9 0.86605 2.1314 0.583 0.54863 1.4567 3.2906 0.9867 3030154 ChemDiv3_009530 CC1=C(C(=O)Nc2ccccc2Br)C3(CCCCC3)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B05 compound treatment 1.889 1.8565 2.646 1.0 0.96605 2.3775 0.643 0.60863 1.616 3.8333 0.9811 3030157 ChemDiv3_009531 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B06 compound treatment -0.4 -0.43248 -0.8757 0.067 0.033054 0.0813 -0.231 -0.26537 -0.7046 -0.8655 -0.768 3030158 ChemDiv3_009532 CCCN(CCC)C(=O)C1=C(C)C(=O)OC21CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B07 compound treatment 3.769 3.7365 3.3082 -0.273 -0.30695 -0.7554 2.167 2.1326 3.6521 3.5824 0.7186 3030161 ChemDiv3_009533 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccc(Cl)cc3)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B08 compound treatment 0.143 0.11052 0.2238 1.417 1.3831 2.8396 -0.333 -0.36737 -0.9755 1.2054 0.4004 3030163 ChemDiv3_009534 COc1ccc(CCNc2cc(C)nc3c(c(C)nn23)c4ccc(OC)c(OC)c4)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B09 compound treatment 0.111 0.078522 0.159 0.308 0.27405 0.6745 0.385 0.35063 0.931 1.0187 0.8778 3121166 ChemDiv3_009535 Cc1oc(nc1CSCC(=O)NC2CCCC2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B10 compound treatment 0.053 0.020522 0.0416 -1.0 -1.0339 -2.5446 -0.292 -0.32637 -0.8666 -1.9455 -0.7236 3030165 ChemDiv3_009536 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B11 compound treatment -0.077 -0.10948 -0.2217 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2289 -0.9017 3121167 ChemDiv3_009537 Cc1oc(nc1CSCC(=O)NC2CC2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B12 compound treatment 0.071 0.038522 0.078 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 -0.0737 -0.2179 3030168 ChemDiv3_009538 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B13 compound treatment -0.211 -0.24348 -0.493 0.273 0.23905 0.5883 0.462 0.42763 1.1355 0.7106 0.5185 3121168 ChemDiv3_009539 Cc1oc(nc1CS(=O)CC(=O)NCc2ccccn2)c3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B14 compound treatment -0.13 -0.16248 -0.329 0.154 0.12005 0.2955 1.154 1.1196 2.7688 1.5792 0.5632 3121169 ChemDiv3_009540 Cc1cc2cc(CNC(=O)Cc3cccc(C)c3)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B15 compound treatment 0.647 0.61452 1.2444 0.909 0.87505 2.1535 0.833 0.79863 2.1205 3.1861 0.9748 3030241 ChemDiv3_009541 COc1ccc(cc1OC)c2nc(CS(=O)CC(=O)NC(C)c3ccccc3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B16 compound treatment -0.192 -0.22448 -0.4546 0.7 0.66605 1.6392 -0.267 -0.30137 -0.8002 0.2219 0.1181 3030245 ChemDiv3_009542 Cc1cc2cc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B17 compound treatment 0.515 0.48252 0.9771 1.0 0.96605 2.3775 3.071 3.0366 4.0968 4.3021 0.8895 3030246 ChemDiv3_009543 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccc3OCOc3c2)c4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B18 compound treatment 0.143 0.11052 0.2238 -0.133 -0.16695 -0.4109 0.071 0.036626 0.0973 -0.0519 -0.1085 3030247 ChemDiv3_009544 Fc1ccc(cc1F)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B19 compound treatment 0.6 0.56752 1.1492 2.091 2.0571 3.3414 0.563 0.52863 1.4036 3.403 0.895 3030251 ChemDiv3_009545 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)NCC(OC)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B20 compound treatment 0.769 0.73652 1.4914 1.091 1.0571 2.4928 0.692 0.65763 1.7462 3.3084 0.9761 3030252 ChemDiv3_009546 O=C1N(Cc2ccc3[nH]c4CCCCc4c3c2)C(=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B21 compound treatment -1.786 -1.8185 -3.6823 -1.917 -1.9509 -4.8014 -1.071 -1.1054 -2.935 -6.5926 -0.9803 3121348 ChemDiv3_009547 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B22 compound treatment 1.875 1.8425 2.6382 3.5 3.4661 3.941 2.769 2.7346 3.9695 6.0903 0.9848 3030257 ChemDiv3_009548 Cc1cc2cc(CNC(=S)Nc3ccccc3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B23 mock treatment -0.077 -0.10948 -0.2217 -0.067 -0.10095 -0.2484 0.167 0.13263 0.3522 -0.0681 -0.1405 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 B24 mock treatment 0.067 0.034522 0.0699 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.2794 -0.5862 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C01 compound treatment -0.8 -0.83248 -1.6857 -0.727 -0.76095 -1.8727 -0.682 -0.71637 -1.9021 -3.1527 -0.9986 3121349 ChemDiv3_009549 O=C(C(Cc1ccccc1)NS(=O)(=O)c2cccc3nsnc23)N4CCC5(CC4)OCCO5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C02 compound treatment 0.3 0.26752 0.5417 0.077 0.043054 0.106 0.364 0.32963 0.8752 0.8793 0.8497 3030261 ChemDiv3_009550 COc1ccc(C)c2sc(nc12)N3CCN(CC3)c4nc5c(OC)ccc(C)c5s4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C03 compound treatment 0.182 0.14952 0.3028 -0.263 -0.29695 -0.7308 -0.447 -0.48137 -1.2782 -0.9851 -0.6553 3121350 ChemDiv3_009551 Cc1ccc(cc1)n2c(=O)n(Cc3ccccc3F)c4cc(ccc4c2=O)C(=O)NCc5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C04 compound treatment 4.684 4.6515 3.4863 3.2 3.1661 3.8435 3.818 3.7836 4.3503 6.7435 0.9959 3030646 ChemDiv3_009552 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C05 compound treatment 0.292 0.25952 0.5255 0.364 0.33005 0.8123 0.154 0.11963 0.3176 0.9558 0.9386 3121351 ChemDiv3_009553 CC(C)NC(=O)CCn1c(=O)oc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C06 compound treatment 1.846 1.8135 2.6218 1.5 1.4661 2.9146 1.538 1.5036 3.1791 5.0319 0.9969 3121352 ChemDiv3_009554 Clc1ccc2nc3CCCCc3c(SCC(=O)NCCN4CCOCC4)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C07 compound treatment 4.385 4.3525 3.4339 3.917 3.8831 4.0589 4.385 4.3506 4.5008 6.9246 0.9941 3030650 ChemDiv3_009555 O=C(CCn1c(=O)sc2ccccc12)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C08 compound treatment 1.0 0.96752 1.9592 0.737 0.70305 1.7302 1.0 0.96563 2.564 3.6104 0.9861 3121353 ChemDiv3_009556 CC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C09 compound treatment 1.308 1.2755 2.2518 0.467 0.43305 1.0658 2.308 2.2736 3.7357 4.0722 0.9069 3121354 ChemDiv3_009557 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C10 compound treatment -0.067 -0.099478 -0.2014 -0.154 -0.18795 -0.4625 0.083 0.048626 0.1291 -0.3088 -0.593 3030655 ChemDiv3_009558 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N4CCC(C)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C11 compound treatment 0.75 0.71752 1.4529 2.385 2.3511 3.503 0.071 0.036626 0.0973 2.9174 0.769 3030656 ChemDiv3_009559 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccc5F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C12 compound treatment 1.81 1.7775 2.6011 1.563 1.5291 2.9685 1.278 1.2436 2.9151 4.8987 0.9984 3121355 ChemDiv3_009560 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C13 compound treatment 0.063 0.030522 0.0618 -0.083 -0.11695 -0.2878 -0.1 -0.13437 -0.3568 -0.3365 -0.7274 3121356 ChemDiv3_009561 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C14 compound treatment 0.5 0.46752 0.9467 0.615 0.58105 1.43 0.727 0.69263 1.8391 2.434 0.9679 3030662 ChemDiv3_009562 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C15 compound treatment -0.407 -0.43948 -0.8899 -0.66 -0.69395 -1.7078 -0.528 -0.56237 -1.4932 -2.3619 -0.9692 3121357 ChemDiv3_009563 CCC(C)NC(=O)CSc1c2CCCCc2nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C16 compound treatment 0.381 0.34852 0.7057 0.4 0.36605 0.9009 0.545 0.51063 1.3558 1.7104 0.964 3121358 ChemDiv3_009564 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCN3CCC(Cc4ccccc4)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C17 compound treatment 0.478 0.44552 0.9022 0.545 0.51105 1.2577 0.462 0.42763 1.1355 1.9026 0.9911 3030711 ChemDiv3_009565 CCc1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C18 compound treatment 1.077 1.0445 2.0398 1.083 1.0491 2.483 1.154 1.1196 2.7688 4.2098 0.9925 3121359 ChemDiv3_009566 CC1CCN(CC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C19 compound treatment 0.714 0.68152 1.38 0.846 0.81205 1.9985 1.0 0.96563 2.564 3.4309 0.9715 3030714 ChemDiv3_009567 Fc1cccc2sc(NCc3ccccc3)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C20 compound treatment -0.303 -0.33548 -0.6793 -0.44 -0.47395 -1.1664 -0.333 -0.36737 -0.9755 -1.6288 -0.978 3121360 ChemDiv3_009568 CCn1cc(C(=O)NCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C21 compound treatment -0.471 -0.50348 -1.0195 0.071 0.037054 0.0912 -0.167 -0.20137 -0.5347 -0.8447 -0.7314 3030717 ChemDiv3_009569 Fc1ccc2nc(Nc3nnc(o3)c4ccco4)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C22 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.0667 0.3947 3121361 ChemDiv3_009570 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C23 mock treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 -0.038 -0.2625 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 C24 mock treatment 0.0 -0.032478 -0.0658 -0.375 -0.40895 -1.0064 -0.25 -0.28437 -0.7551 -1.055 -0.8373 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D01 compound treatment 0.136 0.10352 0.2096 0.0 -0.033946 -0.0835 0.643 0.60863 1.616 1.0058 0.6164 3030721 ChemDiv3_009571 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D02 compound treatment -0.2 -0.23248 -0.4708 0.643 0.60905 1.4989 -0.231 -0.26537 -0.7046 0.1868 0.1085 3121362 ChemDiv3_009572 CCCNC(=O)c1cc(C)nn1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D03 compound treatment 0.421 0.38852 0.7867 0.444 0.41005 1.0092 0.067 0.032626 0.0866 1.0869 0.8475 3030724 ChemDiv3_009573 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D04 compound treatment -0.133 -0.16548 -0.3351 -0.5 -0.53395 -1.3141 -0.182 -0.21637 -0.5745 -1.2838 -0.8717 3121363 ChemDiv3_009574 CC1=C(C(=O)NCc2ccco2)C3(CCCCC3)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D05 compound treatment 2.588 2.5555 2.9643 2.267 2.2331 3.4412 2.273 2.2386 3.7156 5.8434 0.9958 3121364 ChemDiv3_009575 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D06 compound treatment 0.8 0.76752 1.5542 -0.042 -0.075946 -0.1869 0.563 0.52863 1.4036 1.5998 0.7609 3029682 ChemDiv3_009576 CC1=C(C(=O)N2CCCCC2)C3(CCCCC3)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D07 compound treatment 6.588 6.5555 3.7343 6.308 6.2741 4.5017 7.667 7.6326 5.0245 7.6559 0.9929 3121365 ChemDiv3_009577 Cc1oc(nc1CN2CCC(CC2)C(=O)NCCCN3CCCC3)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D08 compound treatment 1.0 0.96752 1.9592 1.467 1.4331 2.8853 0.438 0.40363 1.0717 3.4157 0.9362 3121366 ChemDiv3_009578 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D09 compound treatment 0.444 0.41152 0.8333 0.3 0.26605 0.6548 0.2 0.16563 0.4398 1.113 0.9701 3029686 ChemDiv3_009579 CSc1ccc(cc1)c2nc(CSCC(=O)N3CCCC3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D10 compound treatment 0.381 0.34852 0.7057 1.313 1.2791 2.7387 2.067 2.0326 3.5887 4.0606 0.8887 3029687 ChemDiv3_009580 CNC(=O)c1sc2nc(cn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D11 compound treatment 1.211 1.1785 2.1677 2.061 2.0271 3.3233 2.0 1.9656 3.5441 5.2164 0.9805 3121367 ChemDiv3_009581 Cc1oc(nc1CSCC(=O)N2CCC3(CC2)OCCO3)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D12 compound treatment 0.478 0.44552 0.9022 0.438 0.40405 0.9944 -0.01 -0.044374 -0.1178 1.0269 0.7619 3121368 ChemDiv3_009582 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D13 compound treatment 0.342 0.30952 0.6268 0.421 0.38705 0.9526 0.381 0.34663 0.9204 1.4432 0.9849 3029691 ChemDiv3_009583 Cc1oc(nc1CS(=O)CC(=O)NC2CCCCCC2)c3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D14 compound treatment 0.133 0.10052 0.2036 0.067 0.033054 0.0813 0.154 0.11963 0.3176 0.3479 0.9014 3121369 ChemDiv3_009584 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D15 compound treatment 0.278 0.24552 0.4972 0.688 0.65405 1.6097 0.462 0.42763 1.1355 1.8719 0.9214 3121370 ChemDiv3_009585 CN(Cc1ccccc1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D16 compound treatment 1.375 1.3425 2.3062 0.462 0.42805 1.0535 0.75 0.71563 1.9002 3.0367 0.9584 3029749 ChemDiv3_009586 Cc1cc2cc(CNC(=O)COc3ccc4ccccc4c3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D17 compound treatment 0.591 0.55852 1.131 -0.214 -0.24795 -0.6102 1.583 1.5486 3.2198 2.1596 0.6229 3121371 ChemDiv3_009587 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4F)c2c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D18 compound treatment -1.353 -1.3855 -2.8055 -1.08 -1.1139 -2.7415 -1.0 -1.0344 -2.7465 -4.7882 -0.9999 3029751 ChemDiv3_009588 FC(F)(F)c1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D19 compound treatment 1.688 1.6555 2.5272 3.538 3.5041 3.9525 2.167 2.1326 3.6521 5.8496 0.9839 3121372 ChemDiv3_009589 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D20 compound treatment 0.588 0.55552 1.1249 1.0 0.96605 2.3775 0.692 0.65763 1.7462 3.0303 0.9598 3029753 ChemDiv3_009590 Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D21 compound treatment -0.278 -0.31048 -0.6287 0.4 0.36605 0.9009 -0.143 -0.17737 -0.471 -0.1148 -0.096 3121373 ChemDiv3_009591 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3cc(C)ccc3C)C(=O)c4ccccc4S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D22 compound treatment 0.267 0.23452 0.4749 1.375 1.3411 2.7998 8.063 8.0286 5.0654 4.8151 0.8292 3029756 ChemDiv3_009592 CNC(=S)NCc1ccc2[nH]c3CCCCc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D23 mock treatment 0.278 0.24552 0.4972 -0.167 -0.20095 -0.4945 -0.105 -0.13937 -0.3701 -0.2121 -0.2676 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 D24 mock treatment 0.423 0.39052 0.7908 0.0 -0.033946 -0.0835 0.267 0.23263 0.6177 0.7649 0.7597 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E01 compound treatment 1.4 1.3675 2.3257 0.615 0.58105 1.43 0.444 0.40963 1.0877 2.7963 0.9515 3121547 ChemDiv3_009593 CC1CC(C)CN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E02 compound treatment 0.4 0.36752 0.7442 0.182 0.14805 0.3644 0.133 0.098626 0.2619 0.7912 0.9105 3029759 ChemDiv3_009594 C1Oc2cc3nc(sc3cc2O1)N4CCc5ccccc5C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E03 compound treatment -0.316 -0.34848 -0.7056 -0.167 -0.20095 -0.4945 0.091 0.056626 0.1504 -0.6061 -0.6929 3121548 ChemDiv3_009595 Cc1cc(N)nn1C(=O)Cn2c(=O)n(CC=C)c(=O)c3ccc(cc23)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E04 compound treatment 0.063 0.030522 0.0618 0.778 0.74405 1.8311 0.692 0.65763 1.7462 2.101 0.8301 3029762 ChemDiv3_009596 CCCCN(CC)C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E05 compound treatment 0.781 0.74852 1.5157 0.467 0.43305 1.0658 0.435 0.40063 1.0638 2.1046 0.985 3121549 ChemDiv3_009597 CC1CC(CC(C)(C)C1)NC(=O)CCn2c(=O)oc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E06 compound treatment 3.438 3.4055 3.2282 2.133 2.0991 3.3661 0.786 0.75163 1.9957 4.9595 0.9776 3029765 ChemDiv3_009598 Clc1ccc2nc3CCCCc3c(SCC(=O)NCc4ccccn4)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E07 compound treatment 0.467 0.43452 0.8799 0.444 0.41005 1.0092 0.091 0.056626 0.1504 1.1774 0.8739 3029822 ChemDiv3_009599 O=C(CCn1c(=O)sc2ccccc12)NCCCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E08 compound treatment 1.333 1.3005 2.2724 1.818 1.7841 3.1644 2.071 2.0366 3.5913 5.2124 0.9837 3121550 ChemDiv3_009600 Fc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc4c(F)cccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E09 compound treatment 0.231 0.19852 0.402 0.25 0.21605 0.5317 0.25 0.21563 0.5725 0.8696 0.9897 3029825 ChemDiv3_009601 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCc4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E10 compound treatment 0.294 0.26152 0.5296 0.333 0.29905 0.736 1.0 0.96563 2.564 2.211 0.813 3121551 ChemDiv3_009602 CC1CN(CCN1c2cccc(C)c2)c3nc4ccccc4c(=O)n3Cc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E11 compound treatment -0.231 -0.26348 -0.5335 -0.167 -0.20095 -0.4945 0.167 0.13263 0.3522 -0.3902 -0.4828 3121552 ChemDiv3_009603 CCc1ccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E12 compound treatment 0.357 0.32452 0.6571 0.583 0.54905 1.3512 1.583 1.5486 3.2198 3.0185 0.8495 3029830 ChemDiv3_009604 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E13 compound treatment 1.25 1.2175 2.2023 0.417 0.38305 0.9427 0.053 0.018626 0.0495 1.8443 0.7697 3121553 ChemDiv3_009605 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4(CCCC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E14 compound treatment 0.467 0.43452 0.8799 0.4 0.36605 0.9009 0.583 0.54863 1.4567 1.8692 0.9707 3029832 ChemDiv3_009606 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E15 compound treatment 0.478 0.44552 0.9022 0.167 0.13305 0.3275 0.909 0.87463 2.3223 2.0507 0.8161 3121554 ChemDiv3_009607 CN(C1CCCCC1)C(=O)CSc2c3CCCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E16 compound treatment 0.047 0.014522 0.0294 2.333 2.2991 3.4763 2.583 2.5486 3.8816 4.2651 0.8185 3029836 ChemDiv3_009608 CN(C)S(=O)(=O)c1ccc2n(C)cc(C(=O)NCc3ccccc3)c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E17 compound treatment 0.111 0.078522 0.159 0.077 0.043054 0.106 -0.64 -0.67437 -1.7906 -0.8808 -0.4891 3121555 ChemDiv3_009609 CCc1ccc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E18 compound treatment 1.765 1.7325 2.5745 0.75 0.71605 1.7622 2.0 1.9656 3.5441 4.55 0.9636 3121556 ChemDiv3_009610 CC(C)CCNC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E19 compound treatment 6.214 6.1815 3.6945 3.333 3.2991 3.8882 4.667 4.6326 4.5659 7.014 0.9958 3029840 ChemDiv3_009611 CC(C)c1ccc2nc(Nc3nc4ccc(NC(=O)C)cc4s3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E20 compound treatment 1.333 1.3005 2.2724 0.727 0.69305 1.7056 0.733 0.69863 1.855 3.3677 0.9925 3121557 ChemDiv3_009612 CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E21 compound treatment 2.846 2.8135 3.0553 2.0 1.9661 3.2856 2.429 2.3946 3.8025 5.8563 0.9958 3029900 ChemDiv3_009613 C1Oc2cc3nc(Nc4nccs4)sc3cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E22 compound treatment 0.375 0.34252 0.6936 2.917 2.8831 3.7396 0.625 0.59063 1.5683 3.4649 0.8422 3121558 ChemDiv3_009614 O=C(N1CCN(CC1)c2ccccc2)c3ccc(CS(=O)c4ccccc4)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E23 mock treatment 0.077 0.044522 0.0902 -0.077 -0.11095 -0.273 0.077 0.042626 0.1132 -0.0402 -0.1302 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 E24 mock treatment 0.214 0.18152 0.3676 0.083 0.049054 0.1207 0.25 0.21563 0.5725 0.6125 0.8864 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F01 compound treatment -0.1 -0.13248 -0.2683 0.818 0.78405 1.9296 -0.125 -0.15937 -0.4232 0.7148 0.3586 3121559 ChemDiv3_009615 CC(CCc1ccccc1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F02 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.3949 -0.7244 3029905 ChemDiv3_009616 COC(CNC(=O)c1cc(C)nn1c2ccccc2)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F03 compound treatment -0.1 -0.13248 -0.2683 0.538 0.50405 1.2405 0.0 -0.034374 -0.0913 0.5086 0.3997 3121560 ChemDiv3_009617 CC(NC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F04 compound treatment -0.12 -0.15248 -0.3088 0.182 0.14805 0.3644 -0.286 -0.32037 -0.8507 -0.459 -0.4705 3029908 ChemDiv3_009618 CC(C)NC(=O)C1=C(C)C(=O)OC21CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F05 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 -0.143 -0.17737 -0.471 -0.0995 -0.1661 3121561 ChemDiv3_009619 COc1ccc(cc1OC)c2nc(CN3CCC(CC3)C(=O)NC(C)C)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F06 compound treatment 0.0 -0.032478 -0.0658 0.357 0.32305 0.795 1.0 0.96563 2.564 1.9014 0.7081 3029911 ChemDiv3_009620 CC1=C(C(=O)N(CC2CCCO2)CC3CCC=CC3)C4(CCCCC4)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F07 compound treatment -0.067 -0.099478 -0.2014 0.727 0.69305 1.7056 1.5 1.4656 3.1436 2.6834 0.7491 3121562 ChemDiv3_009621 COc1ccc(CCNC(=O)C2CCN(Cc3nc(oc3C)c4ccccc4F)CC2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F08 compound treatment -0.267 -0.29948 -0.6064 -0.3 -0.33395 -0.8219 -0.333 -0.36737 -0.9755 -1.3878 -0.9826 3121563 ChemDiv3_009622 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)Nc5cccnc5Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F09 compound treatment 1.0 0.96752 1.9592 0.667 0.63305 1.558 0.571 0.53663 1.4249 2.8533 0.9906 3029916 ChemDiv3_009623 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc34)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F10 compound treatment -0.267 -0.29948 -0.6064 0.286 0.25205 0.6203 0.333 0.29863 0.7929 0.4658 0.3963 3121564 ChemDiv3_009624 CN(C1CCCCC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F11 compound treatment 3.0 2.9675 3.1046 2.733 2.6991 3.6645 3.917 3.8826 4.3787 6.4362 0.9903 3029919 ChemDiv3_009625 CC1CCCCC1N(C)C2CCN(CCNC(=O)/C=C/c3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F12 compound treatment 0.133 0.10052 0.2036 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 0.0259 0.069 3121565 ChemDiv3_009626 CCOc1ccccc1C(=O)NCc2ccc3[nH]c(C)cc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F13 compound treatment 0.75 0.71752 1.4529 -0.083 -0.11695 -0.2878 0.375 0.34063 0.9044 1.1949 0.6885 3121566 ChemDiv3_009627 Cc1oc(nc1CS(=O)CC(=O)NCc2cccs2)c3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F14 compound treatment 0.4 0.36752 0.7442 0.231 0.19705 0.485 0.5 0.46563 1.2364 1.4235 0.935 3030556 ChemDiv3_009628 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F15 compound treatment 1.95 1.9175 2.6791 0.933 0.89905 2.2126 1.0 0.96563 2.564 4.3046 0.9968 3121567 ChemDiv3_009629 CCN1CCN(CC1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F16 compound treatment 5.0 4.9675 3.5367 4.6 4.5661 4.2185 1.0 0.96563 2.564 5.9578 0.9811 3121568 ChemDiv3_009630 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F17 compound treatment 0.5 0.46752 0.9467 0.417 0.38305 0.9427 1.286 1.2516 2.9241 2.7791 0.8645 3030560 ChemDiv3_009631 Fc1ccc(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)NCCc5ccccc5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F18 compound treatment -0.045 -0.077478 -0.1569 0.909 0.87505 2.1535 1.385 1.3506 3.0301 2.9022 0.78 3121569 ChemDiv3_009632 COc1cc(/C=C\C(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F19 compound treatment 0.571 0.53852 1.0905 0.636 0.60205 1.4817 1.083 1.0486 2.6778 3.0311 0.933 3030600 ChemDiv3_009633 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F20 compound treatment 0.571 0.53852 1.0905 0.273 0.23905 0.5883 0.333 0.29863 0.7929 1.427 0.9701 3121570 ChemDiv3_009634 O=S(=O)(NCc1ccc2[nH]c3CCCCc3c2c1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F21 compound treatment 1.077 1.0445 2.0398 0.714 0.68005 1.6736 0.412 0.37763 1.0027 2.7229 0.9647 3121571 ChemDiv3_009635 O=C(N1CCCCC1)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F22 compound treatment 1.875 1.8425 2.6382 2.267 2.2331 3.4412 3.667 3.6326 4.3048 5.9953 0.9812 3030607 ChemDiv3_009636 S=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F23 mock treatment 0.133 0.10052 0.2036 0.333 0.29905 0.736 0.083 0.048626 0.1291 0.617 0.7967 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 F24 mock treatment 0.067 0.034522 0.0699 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0574 0.3441 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G01 compound treatment 0.125 0.092522 0.1874 -0.182 -0.21595 -0.5315 -0.071 -0.10537 -0.2798 -0.3602 -0.5725 3121572 ChemDiv3_009637 O=C(NCc1cccs1)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G02 compound treatment 0.471 0.43852 0.888 0.417 0.38305 0.9427 0.364 0.32963 0.8752 1.5623 0.9995 3030611 ChemDiv3_009638 C1COc2cc3sc(nc3cc2O1)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G03 compound treatment 0.0 -0.032478 -0.0658 -0.263 -0.29695 -0.7308 -0.067 -0.10137 -0.2692 -0.6153 -0.7873 3121747 ChemDiv3_009639 C=CCn1c(=O)n(Cc2ccccc2C#N)c3cc(ccc3c1=O)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G04 compound treatment 0.95 0.91752 1.8579 0.636 0.60205 1.4817 0.385 0.35063 0.931 2.4656 0.9661 3030665 ChemDiv3_009640 CN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cc(Cl)ccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G05 compound treatment 3.15 3.1175 3.1495 2.545 2.5111 3.5808 3.077 3.0426 4.0992 6.2524 0.9943 1628704 ChemDiv3_009641 O=C(CCn1c(=O)oc2ccccc12)NCCC3=CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G06 compound treatment 1.692 1.6595 2.5297 1.231 1.1971 2.6531 2.923 2.8886 4.0366 5.3228 0.9762 3121748 ChemDiv3_009642 CCN(CC)C(=O)CSc1c2CCCCc2nc3ccc(Cl)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G07 compound treatment 1.154 1.1215 2.1151 1.167 1.1331 2.5822 1.385 1.3506 3.0301 4.4614 0.9896 3030670 ChemDiv3_009643 CCN(C(=O)CCn1c(=O)sc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G08 compound treatment 1.381 1.3485 2.3109 1.0 0.96605 2.3775 1.167 1.1326 2.7849 4.3147 0.9965 3121749 ChemDiv3_009644 Clc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G09 compound treatment 0.556 0.52352 1.0601 1.286 1.2521 2.7111 0.923 0.88863 2.3595 3.5396 0.9446 3121750 ChemDiv3_009645 CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc3cccc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G10 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 -0.077 -0.11137 -0.2957 -0.0538 -0.1328 3030674 ChemDiv3_009646 CCOC(=O)c1cn(CC(=O)Nc2ccccc2)nn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G11 compound treatment 4.353 4.3205 3.428 4.188 4.1541 4.1266 0.381 0.34663 0.9204 4.893 0.8989 3121751 ChemDiv3_009647 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCCCN4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G12 compound treatment -0.1 -0.13248 -0.2683 0.647 0.61305 1.5088 0.0 -0.034374 -0.0913 0.6635 0.4322 3030677 ChemDiv3_009648 CCc1ccc(NC(=O)CN(c2ccc3OCOc3c2)S(=O)(=O)c4c(C)noc4C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G13 compound treatment 4.667 4.6345 3.4834 2.545 2.5111 3.5808 2.063 2.0286 3.5861 6.149 0.9999 3121752 ChemDiv3_009649 CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G14 compound treatment 1.143 1.1105 2.1047 0.583 0.54905 1.3512 1.182 1.1476 2.8032 3.6137 0.9619 1173384 ChemDiv3_009650 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G15 compound treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0799 0.2528 3121753 ChemDiv3_009651 CC1CCN(CC1)C(=O)CSc2c3CCCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G16 compound treatment 0.438 0.40552 0.8212 0.75 0.71605 1.7622 0.875 0.84063 2.2321 2.7802 0.9392 3121754 ChemDiv3_009652 CCCN(CCC)C(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N(CC)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G17 compound treatment 0.895 0.86252 1.7465 1.182 1.1481 2.5991 0.667 0.63263 1.6798 3.4788 0.979 3030731 ChemDiv3_009653 CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G18 compound treatment 1.25 1.2175 2.2023 2.733 2.6991 3.6645 1.429 1.3946 3.0747 5.1624 0.9803 3121755 ChemDiv3_009654 CCn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G19 compound treatment 1.308 1.2755 2.2518 1.333 1.2991 2.7587 2.75 2.7156 3.9609 5.1796 0.9725 3030735 ChemDiv3_009655 CC(C)c1ccc2nc(Nc3nc4ccc(cc4s3)S(=O)(=O)C)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G20 compound treatment 0.762 0.72952 1.4772 0.933 0.89905 2.2126 1.125 1.0906 2.7323 3.7078 0.9723 3121756 ChemDiv3_009656 CCn1cc(C(=O)NC2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G21 compound treatment 1.176 1.1435 2.1357 2.357 2.3231 3.4887 2.308 2.2736 3.7357 5.4041 0.9755 3030738 ChemDiv3_009657 COc1cccc2sc(nc12)N3CCc4ccccc4C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G22 compound treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.0313 -0.0426 3121757 ChemDiv3_009658 O=C(NCc1ccccc1)c2ccc(CS(=O)c3ccccc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G23 mock treatment -0.368 -0.40048 -0.8109 0.214 0.18005 0.4431 -0.286 -0.32037 -0.8507 -0.7035 -0.5601 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 G24 mock treatment -0.2 -0.23248 -0.4708 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 -0.1695 -0.3085 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H01 compound treatment 1.231 1.1985 2.1856 1.381 1.3471 2.8056 1.091 1.0566 2.6884 4.4338 0.9945 3121758 ChemDiv3_009659 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H02 compound treatment 0.368 0.33552 0.6794 0.692 0.65805 1.6195 0.333 0.29863 0.7929 1.7851 0.9264 3029701 ChemDiv3_009660 CC(C)c1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H03 compound treatment 1.6 1.5675 2.4699 0.6 0.56605 1.3931 0.75 0.71563 1.9002 3.3274 0.9748 3121759 ChemDiv3_009661 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H04 compound treatment 0.067 0.034522 0.0699 -0.312 -0.34595 -0.8514 0.417 0.38263 1.016 0.1354 0.102 3029705 ChemDiv3_009662 CCCNC(=O)C1=C(C)C(=O)OC21CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H05 compound treatment -0.368 -0.40048 -0.8109 -0.231 -0.26495 -0.652 -0.182 -0.21637 -0.5745 -1.1764 -0.9897 3121760 ChemDiv3_009663 Cc1oc(nc1CN2CCC(CC2)C(=O)NC3CCCC3)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H06 compound treatment -0.176 -0.20848 -0.4222 -0.385 -0.41895 -1.031 -0.167 -0.20137 -0.5347 -1.1477 -0.9287 3029709 ChemDiv3_009664 COC(CNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H07 compound treatment -1.375 -1.4075 -2.85 -1.231 -1.2649 -3.1131 -0.75 -0.78437 -2.0827 -4.6453 -0.987 3121761 ChemDiv3_009665 Cc1oc(nc1CN2CCCC(C2)C(=O)NCCc3ccc(C)cc3)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H08 compound treatment 2.667 2.6345 2.9934 3.133 3.0991 3.82 2.429 2.3946 3.8025 6.1291 0.9941 3029714 ChemDiv3_009666 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)N5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H09 compound treatment -0.118 -0.15048 -0.3047 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -0.8452 -0.7585 3029766 ChemDiv3_009667 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc4C3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H10 compound treatment 0.333 0.30052 0.6085 0.313 0.27905 0.6868 -0.062 -0.096374 -0.2559 0.6001 0.63 3121762 ChemDiv3_009668 CC1CCN(CC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H11 compound treatment 2.727 2.6945 3.0147 1.5 1.4661 2.9146 1.348 1.3136 2.9914 5.1504 0.9999 3121763 ChemDiv3_009669 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3cccc(c3)C(F)(F)F)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H12 compound treatment 0.048 0.015522 0.0314 0.133 0.099054 0.2438 -0.429 -0.46337 -1.2304 -0.5515 -0.4395 3029773 ChemDiv3_009670 CCOc1cc(cc(OCC)c1OCC)C(=O)NCc2ccc3[nH]c(C)cc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H13 compound treatment 1.622 1.5895 2.4846 0.619 0.58505 1.4398 2.5 2.4656 3.8398 4.4826 0.9349 3121764 ChemDiv3_009671 Cc1oc(nc1CS(=O)CC(=O)NCCC2=CCCCC2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H14 compound treatment 0.0 -0.032478 -0.0658 0.231 0.19705 0.485 0.333 0.29863 0.7929 0.6998 0.751 3029778 ChemDiv3_009672 Cc1cc2cc(CNC(=O)CCC3CCCCC3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H15 compound treatment 0.813 0.78052 1.5805 0.824 0.79005 1.9444 0.727 0.69263 1.8391 3.0969 0.9964 3121765 ChemDiv3_009673 CCOC(=O)N1CCC(CC1)NC(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H16 compound treatment -0.062 -0.094478 -0.1913 -0.133 -0.16695 -0.4109 0.182 0.14763 0.392 -0.1214 -0.2025 3029780 ChemDiv3_009674 O=C(CCC1CCCC1)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H17 compound treatment 0.957 0.92452 1.8721 0.857 0.82305 2.0256 0.583 0.54863 1.4567 3.0914 0.9911 3121766 ChemDiv3_009675 Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)N5CCCCCC5)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H18 compound treatment 0.267 0.23452 0.4749 -0.333 -0.36695 -0.9031 0.158 0.12363 0.3283 -0.0577 -0.0538 3029842 ChemDiv3_009676 Clc1ccc(OCC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H19 compound treatment 1.438 1.4055 2.3548 1.538 1.5041 2.9474 1.833 1.7986 3.4246 5.0384 0.9889 3029843 ChemDiv3_009677 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H20 compound treatment 1.05 1.0175 2.0122 2.313 2.2791 3.4658 1.267 1.2326 2.9027 4.8386 0.9778 3121767 ChemDiv3_009678 Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H21 compound treatment -0.105 -0.13748 -0.2784 0.067 0.033054 0.0813 -0.25 -0.28437 -0.7551 -0.5497 -0.6796 3121768 ChemDiv3_009679 Fc1ccc(CN2C(=O)CS(=O)c3ccc(cc23)C(=O)Nc4ccccc4Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H22 compound treatment 6.636 6.6035 3.7392 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 2.7683 0.7076 3029851 ChemDiv3_009680 Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H23 mock treatment -0.5 -0.53248 -1.0782 -0.5 -0.53395 -1.3141 -0.263 -0.29737 -0.7896 -1.8371 -0.9802 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 H24 mock treatment -0.05 -0.082478 -0.167 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 -0.0084 -0.0271 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I01 compound treatment 0.5 0.46752 0.9467 0.2 0.16605 0.4087 0.25 0.21563 0.5725 1.1131 0.9437 3121769 ChemDiv3_009681 O=C(NCc1ccccc1)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I02 compound treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.077 0.042626 0.1132 0.1212 0.5808 3029855 ChemDiv3_009682 COc1ccc(cc1Cl)n2nc(C(=O)Nc3cc(C)on3)c4c5ccccc5n(C)c4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I03 compound treatment -0.042 -0.074478 -0.1508 0.385 0.35105 0.864 0.0 -0.034374 -0.0913 0.359 0.4072 3121770 ChemDiv3_009683 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NC5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I04 compound treatment 0.136 0.10352 0.2096 0.182 0.14805 0.3644 2.333 2.2986 3.7499 2.4964 0.6616 3121771 ChemDiv3_009684 CCN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I05 compound treatment 1.038 1.0055 1.9997 1.0 0.96605 2.3775 0.364 0.32963 0.8752 3.0325 0.9396 3029925 ChemDiv3_009685 COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I06 compound treatment 1.238 1.2055 2.1918 0.313 0.27905 0.6868 0.769 0.73463 1.9506 2.7881 0.9252 3121772 ChemDiv3_009686 Cc1cccc(CCNC(=O)CSc2c3CCCCc3nc4ccc(Cl)cc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I07 compound treatment 1.6 1.5675 2.4699 1.111 1.0771 2.5169 1.0 0.96563 2.564 4.3594 0.9999 3029930 ChemDiv3_009687 CCc1ccccc1NC(=O)CCn2c(=O)sc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I08 compound treatment 0.333 0.30052 0.6085 0.7 0.66605 1.6392 1.0 0.96563 2.564 2.778 0.8952 3121957 ChemDiv3_009688 O=C(N(CN1CCCC1=O)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I09 compound treatment 0.538 0.50552 1.0236 0.909 0.87505 2.1535 0.929 0.89463 2.3754 3.2058 0.9525 3029932 ChemDiv3_009689 COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I10 compound treatment 0.6 0.56752 1.1492 0.727 0.69305 1.7056 1.063 1.0286 2.6512 3.1789 0.9474 3121958 ChemDiv3_009690 CC1Cc2ccccc2N1C(=O)C3CCN(CC3)S(=O)(=O)c4c(C)noc4/C=C/c5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I11 compound treatment 0.214 0.18152 0.3676 0.308 0.27405 0.6745 0.462 0.42763 1.1355 1.2572 0.9171 3121959 ChemDiv3_009691 COc1ccc(Br)cc1CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I12 compound treatment 0.214 0.18152 0.3676 0.333 0.29905 0.736 0.333 0.29863 0.7929 1.0949 0.9583 3029937 ChemDiv3_009692 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(CC=C)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I13 compound treatment 0.389 0.35652 0.7219 0.813 0.77905 1.9173 0.308 0.27363 0.7265 1.9432 0.894 3121960 ChemDiv3_009693 Cc1cccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I14 compound treatment -0.1 -0.13248 -0.2683 -0.187 -0.22095 -0.5438 0.6 0.56563 1.5019 0.3983 0.2459 3029940 ChemDiv3_009694 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I15 compound treatment 0.0 -0.032478 -0.0658 0.6 0.56605 1.3931 0.385 0.35063 0.931 1.3038 0.7776 3031103 ChemDiv3_009695 O=C(CSc1c2CCCCc2nc3ccccc13)N4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I16 compound treatment 0.304 0.27152 0.5498 0.727 0.69305 1.7056 0.923 0.88863 2.3595 2.6645 0.8993 3031104 ChemDiv3_009696 Cn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I17 compound treatment 0.727 0.69452 1.4064 0.909 0.87505 2.1535 0.462 0.42763 1.1355 2.7109 0.9642 3031105 ChemDiv3_009697 O=C1CC(C(=C2SCN(Cc3ccccc3)CN12)C#N)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I18 compound treatment 2.444 2.4115 2.9082 3.3 3.2661 3.8773 3.75 3.7156 4.3301 6.4176 0.9874 3031106 ChemDiv3_009698 CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I19 compound treatment 0.667 0.63452 1.2849 0.3 0.26605 0.6548 0.273 0.23863 0.6336 1.4857 0.9432 3031107 ChemDiv3_009699 CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I20 compound treatment 2.0 1.9675 2.7054 1.1 1.0661 2.5037 2.0 1.9656 3.5441 5.0536 0.9883 3031108 ChemDiv3_009700 CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I21 compound treatment 0.0 -0.032478 -0.0658 -0.364 -0.39795 -0.9794 0.231 0.19663 0.5221 -0.302 -0.2716 3031109 ChemDiv3_009701 COc1cccc2sc(nc12)N(C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I22 compound treatment 0.25 0.21752 0.4405 0.538 0.50405 1.2405 0.25 0.21563 0.5725 1.3011 0.9063 3121961 ChemDiv3_009702 COC(CNC(=O)c1ccc(CS(=O)c2ccccc2)o1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I23 mock treatment 0.091 0.058522 0.1185 0.1 0.066054 0.1626 -0.091 -0.12537 -0.3329 -0.0299 -0.0769 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 I24 mock treatment -0.083 -0.11548 -0.2338 0.091 0.057054 0.1404 0.111 0.076626 0.2035 0.0635 0.1867 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J01 compound treatment -0.053 -0.085478 -0.1731 0.636 0.60205 1.4817 0.214 0.17963 0.477 1.0309 0.6582 3121962 ChemDiv3_009703 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J02 compound treatment 0.933 0.90052 1.8235 0.154 0.12005 0.2955 0.5 0.46563 1.2364 1.9372 0.8715 3031110 ChemDiv3_009704 Cc1cc(C(=O)NCCCN2CCN(CC2)c3ccccc3F)n(n1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J03 compound treatment 0.125 0.092522 0.1874 1.786 1.7521 3.1416 0.818 0.78363 2.0807 3.1233 0.8278 3121963 ChemDiv3_009705 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC(C)c3ccc4OCCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J04 compound treatment 1.19 1.1575 2.1486 0.714 0.68005 1.6736 -0.071 -0.10537 -0.2798 2.0453 0.747 3031111 ChemDiv3_009706 CCc1cccc(NC(=O)C2=C(C)C(=O)OC32CCCCC3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J05 compound treatment -0.308 -0.34048 -0.6894 -0.25 -0.28395 -0.6988 0.286 0.25163 0.6681 -0.4158 -0.3501 3121964 ChemDiv3_009707 COC(CNC(=O)C1CCN(Cc2nc(oc2C)c3ccc(Cl)cc3)CC1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J06 compound treatment 0.067 0.034522 0.0699 -0.292 -0.32595 -0.8022 -0.167 -0.20137 -0.5347 -0.7315 -0.7568 3121965 ChemDiv3_009708 COc1ccccc1c2c(C)nn3c(NCCCN4CCCC4=O)cc(C)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J07 compound treatment 1.333 1.3005 2.2724 0.455 0.42105 1.0362 0.917 0.88263 2.3436 3.2633 0.9528 3121966 ChemDiv3_009709 Cc1oc(nc1CN2CCCC(C2)C(=O)NC3CCCc4ccccc34)c5cccc(Cl)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J08 compound treatment 0.75 0.71752 1.4529 1.909 1.8751 3.2267 0.824 0.78963 2.0966 3.9123 0.9512 3031112 ChemDiv3_009710 O=C(NC1CCCCC1)C2N(CCCN3CCCC3=O)C(=O)Cn4cccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J09 compound treatment -0.5 -0.53248 -1.0782 -0.538 -0.57195 -1.4076 0.0 -0.034374 -0.0913 -1.4879 -0.838 3121967 ChemDiv3_009711 CCc1ccc(cc1)c2nc(CSCC(=O)NCc3ccccc3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J10 compound treatment 0.688 0.65552 1.3274 0.188 0.15405 0.3791 0.857 0.82263 2.1843 2.2463 0.8694 3031113 ChemDiv3_009712 CCOC(=O)C1CCCN(C1)C(=O)c2sc3nc(cn3c2C)c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J11 compound treatment 3.4 3.3675 3.2183 3.692 3.6581 3.9976 3.231 3.1966 4.1577 6.5666 0.9942 3121968 ChemDiv3_009713 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3ccccc3Cl)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J12 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 -0.0295 -0.1908 3031114 ChemDiv3_009714 Cc1cc2cc(CNC(=O)c3ccccc3C(F)(F)F)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J13 compound treatment 1.278 1.2455 2.2265 0.571 0.53705 1.3217 0.706 0.67163 1.7833 3.0782 0.9791 3121969 ChemDiv3_009715 CC1CCCCN1CCNC(=O)CS(=O)Cc2nc(oc2C)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J14 compound treatment 0.9 0.86752 1.7567 0.909 0.87505 2.1535 0.667 0.63263 1.6798 3.2274 0.9939 3121970 ChemDiv3_009716 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J15 compound treatment 0.69 0.65752 1.3314 -0.455 -0.48895 -1.2033 -0.286 -0.32037 -0.8507 -0.4172 -0.2101 3031115 ChemDiv3_009717 Cc1oc(nc1CS(=O)(=O)CC(=O)NCC2CCCO2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J16 compound treatment 0.767 0.73452 1.4874 0.1 0.066054 0.1626 0.273 0.23863 0.6336 1.3184 0.8114 3121971 ChemDiv3_009718 Cc1ccc(cc1C)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J17 compound treatment -0.194 -0.22648 -0.4586 0.0 -0.033946 -0.0835 1.5 1.4656 3.1436 1.502 0.4726 3121972 ChemDiv3_009719 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4cc(C)ccc4C)c2c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J18 compound treatment 0.944 0.91152 1.8458 0.0 -0.033946 -0.0835 1.214 1.1796 2.8415 2.658 0.7842 3031116 ChemDiv3_009720 COc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J19 compound treatment 6.467 6.4345 3.7218 4.0 3.9661 4.0803 4.571 4.5366 4.5444 7.1283 0.9967 3121973 ChemDiv3_009721 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NCCN4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J20 compound treatment 0.75 0.71752 1.4529 0.9 0.86605 2.1314 0.846 0.81163 2.1551 3.3136 0.9858 3031117 ChemDiv3_009722 Cc1cc2cc(CNC(=S)Nc3cccc(C)c3C)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J21 compound treatment 0.4 0.36752 0.7442 0.273 0.23905 0.5883 0.2 0.16563 0.4398 1.0232 0.9786 3121974 ChemDiv3_009723 CCOc1ccc(OCC)c(NC(=O)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J22 compound treatment 1.067 1.0345 2.0296 0.5 0.46605 1.147 1.333 1.2986 2.9754 3.5519 0.9397 3031118 ChemDiv3_009724 O=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J23 mock treatment 0.188 0.15552 0.3149 0.083 0.049054 0.1207 0.214 0.17963 0.477 0.5269 0.902 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 J24 mock treatment 0.214 0.18152 0.3676 -0.083 -0.11695 -0.2878 0.167 0.13263 0.3522 0.2494 0.4264 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K01 compound treatment 0.706 0.67352 1.3638 0.833 0.79905 1.9665 0.313 0.27863 0.7398 2.3499 0.9381 3121975 ChemDiv3_009725 CC1=CC2=NC(=O)/C(=C\c3ccco3)/C(=N)N2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K02 compound treatment 0.357 0.32452 0.6571 -0.077 -0.11095 -0.273 0.333 0.29863 0.7929 0.6796 0.6378 3121976 ChemDiv3_009726 COc1ccc(cc1Cl)n2nc(C(=O)NCc3ccc(C)cc3)c4c5ccccc5n(C)c4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K03 compound treatment -0.111 -0.14348 -0.2905 -0.187 -0.22095 -0.5438 0.308 0.27363 0.7265 -0.0622 -0.0653 3031119 ChemDiv3_009727 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NCCc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K04 compound treatment 0.826 0.79352 1.6068 0.444 0.41005 1.0092 0.8 0.76563 2.0329 2.684 0.9652 3121977 ChemDiv3_009728 COc1ccccc1NC(=O)CSc2c3CCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K05 compound treatment -0.056 -0.088478 -0.1792 0.364 0.33005 0.8123 0.462 0.42763 1.1355 1.0211 0.7254 3031120 ChemDiv3_009729 CN(C(=O)CCn1c(=O)oc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K06 compound treatment 1.188 1.1555 2.1468 0.722 0.68805 1.6933 1.5 1.4656 3.1436 4.0321 0.9678 3121978 ChemDiv3_009730 Clc1cccc(c1)N2CCN(CC2)c3c4CCCc4nc5ccc(Cl)cc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K07 compound treatment 1.846 1.8135 2.6218 2.25 2.2161 3.432 1.308 1.2736 2.9483 5.1974 0.9939 3121979 ChemDiv3_009731 N=c1oc2c3CCCN4CCCc(cc2cc1C(=O)Nc5ccc(C#N)cc5)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K08 compound treatment 0.741 0.70852 1.4347 0.889 0.85505 2.1043 1.087 1.0526 2.6831 3.5924 0.9711 3031121 ChemDiv3_009732 COc1ccccc1N(CN2CCCC2=O)C(=O)COc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K09 compound treatment 2.889 2.8565 3.0694 3.286 3.2521 3.8727 3.833 3.7986 4.3546 6.5222 0.9902 3121980 ChemDiv3_009733 CCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(N)c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K10 compound treatment -0.143 -0.17548 -0.3553 0.133 0.099054 0.2438 0.214 0.17963 0.477 0.211 0.3282 3031122 ChemDiv3_009734 Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K11 compound treatment 0.2 0.16752 0.3392 0.214 0.18005 0.4431 0.357 0.32263 0.8567 0.9463 0.9256 3121981 ChemDiv3_009735 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)Nc4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K12 compound treatment -0.19 -0.22248 -0.4505 0.533 0.49905 1.2282 0.643 0.60863 1.616 1.382 0.6647 3031123 ChemDiv3_009736 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K13 compound treatment 0.5 0.46752 0.9467 0.545 0.51105 1.2577 0.929 0.89463 2.3754 2.6442 0.9279 3121982 ChemDiv3_009737 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3c(nn(C)c3s2)c4ccccc4F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K14 compound treatment 1.063 1.0305 2.0256 0.909 0.87505 2.1535 0.917 0.88263 2.3436 3.7659 0.9982 3031124 ChemDiv3_009738 Cc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K15 compound treatment 0.579 0.54652 1.1067 1.083 1.0491 2.483 0.727 0.69263 1.8391 3.1343 0.955 3122163 ChemDiv3_009739 O=C(CSc1c2CCCCc2nc3ccccc13)NCc4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K16 compound treatment 2.423 2.3905 2.8997 1.375 1.3411 2.7998 3.25 3.2156 4.1647 5.6951 0.9826 3122164 ChemDiv3_009740 Cn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K17 compound treatment 0.5 0.46752 0.9467 0.636 0.60205 1.4817 0.846 0.81163 2.1551 2.6463 0.9514 3031125 ChemDiv3_009741 COc1ccccc1C2CC(=O)N3CN(CSC3=C2C#N)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K18 compound treatment 0.01 -0.022478 -0.0455 0.192 0.15805 0.389 1.467 1.4326 3.112 1.995 0.6361 3122165 ChemDiv3_009742 CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K19 compound treatment 0.538 0.50552 1.0236 0.8 0.76605 1.8853 0.583 0.54863 1.4567 2.5205 0.972 1618758 ChemDiv3_009743 COc1ccc2nc(Nc3ccccc3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K20 compound treatment 1.231 1.1985 2.1856 2.3 2.2661 3.4589 2.538 2.5036 3.8591 5.4869 0.9756 3122166 ChemDiv3_009744 CCC(C)NC(=O)c1cn(CC)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K21 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.087 0.052626 0.1397 0.1124 0.5734 3031126 ChemDiv3_009745 Clc1cccc2sc(nc12)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K22 compound treatment 0.467 0.43452 0.8799 0.214 0.18005 0.4431 0.154 0.11963 0.3176 0.9472 0.9151 3122167 ChemDiv3_009746 O=C(NCCCN1CCCC1)c2ccc(CS(=O)c3ccccc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K23 mock treatment -0.214 -0.24648 -0.4991 -0.077 -0.11095 -0.273 0.083 0.048626 0.1291 -0.3713 -0.6364 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 K24 mock treatment 0.438 0.40552 0.8212 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.6098 0.7277 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L01 compound treatment 0.435 0.40252 0.8151 0.6 0.56605 1.3931 1.0 0.96563 2.564 2.7552 0.9094 3031127 ChemDiv3_009747 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L02 compound treatment 0.238 0.20552 0.4162 0.385 0.35105 0.864 0.25 0.21563 0.5725 1.0696 0.9577 3122168 ChemDiv3_009748 CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC32CCC(C)CC3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L03 compound treatment -0.043 -0.075478 -0.1528 0.333 0.29905 0.736 0.273 0.23863 0.6336 0.7025 0.7146 3122169 ChemDiv3_009749 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L04 compound treatment 0.526 0.49352 0.9993 0.429 0.39505 0.9722 0.75 0.71563 1.9002 2.2354 0.9485 3031128 ChemDiv3_009750 CC1=C(C(=O)Nc2ccc(C)cc2)C3(CCCCC3)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L05 compound treatment -1.333 -1.3655 -2.765 -1.143 -1.1769 -2.8965 -0.923 -0.95737 -2.5421 -4.7363 -0.9986 3122170 ChemDiv3_009751 CC(CCc1ccccc1)NC(=O)C2CCN(Cc3nc(oc3C)c4ccc(Cl)cc4)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L06 compound treatment 0.4 0.36752 0.7442 -0.114 -0.14795 -0.3641 0.684 0.64963 1.7249 1.2153 0.6351 3031129 ChemDiv3_009752 CCCN(CCC)CCNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L07 compound treatment 0.471 0.43852 0.888 1.308 1.2741 2.7336 1.765 1.7306 3.3722 4.0379 0.9113 3122171 ChemDiv3_009753 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(Cc3nc(oc3C)c4cccc(C)c4)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L08 compound treatment -0.364 -0.39648 -0.8028 0.5 0.46605 1.147 0.111 0.076626 0.2035 0.3162 0.2235 3031130 ChemDiv3_009754 CCCN(CCC)C(=O)c1sc2nc(cn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L09 compound treatment 0.0 -0.032478 -0.0658 -0.24 -0.27395 -0.6742 0.118 0.083626 0.222 -0.299 -0.4195 3122172 ChemDiv3_009755 CCc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L10 compound treatment 1.5 1.4675 2.4005 0.095 0.061054 0.1503 0.235 0.20063 0.5327 1.7802 0.7227 3122173 ChemDiv3_009756 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCN(CC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L11 compound treatment 2.28 2.2475 2.839 3.5 3.4661 3.941 3.125 3.0906 4.1178 6.2919 0.9881 3031131 ChemDiv3_009757 CN(C1CCCC1)C2CCN(CC2)C(=O)CNC(=O)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L12 compound treatment 0.077 0.044522 0.0902 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.4041 -0.5688 3122174 ChemDiv3_009758 Cc1cc2cc(CNC(=O)c3ccc4ccccc4c3)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L13 compound treatment 0.467 0.43452 0.8799 0.583 0.54905 1.3512 -0.333 -0.36737 -0.9755 0.725 0.3847 3122175 ChemDiv3_009759 Cc1oc(nc1CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L14 compound treatment 0.313 0.28052 0.568 -0.385 -0.41895 -1.031 0.6 0.56563 1.5019 0.5998 0.3143 3031132 ChemDiv3_009760 Cc1cc2cc(CNC(=O)c3ccc(C)cc3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L15 compound treatment 0.688 0.65552 1.3274 0.846 0.81205 1.9985 0.75 0.71563 1.9002 3.0173 0.9859 3122176 ChemDiv3_009761 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L16 compound treatment 0.857 0.82452 1.6696 0.25 0.21605 0.5317 1.091 1.0566 2.6884 2.8231 0.8797 3031133 ChemDiv3_009762 COc1ccccc1C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L17 compound treatment 0.588 0.55552 1.1249 2.0 1.9661 3.2856 1.0 0.96563 2.564 4.0267 0.9328 3122177 ChemDiv3_009763 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N(C)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L18 compound treatment 0.042 0.0095225 0.0193 0.333 0.29905 0.736 0.227 0.19263 0.5115 0.7313 0.8158 3031134 ChemDiv3_009764 Clc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L19 compound treatment 0.696 0.66352 1.3436 0.941 0.90705 2.2323 0.882 0.84763 2.2507 3.364 0.9771 3122178 ChemDiv3_009765 CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L20 compound treatment -0.404 -0.43648 -0.8838 0.103 0.069054 0.1699 0.0 -0.034374 -0.0913 -0.4649 -0.5139 3031135 ChemDiv3_009766 COc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L21 compound treatment 1.5 1.4675 2.4005 0.214 0.18005 0.4431 0.077 0.042626 0.1132 1.7071 0.6986 3122179 ChemDiv3_009767 O=C(N1CCCCC1)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L22 compound treatment 0.639 0.60652 1.2282 2.818 2.7841 3.7 4.143 4.1086 4.4401 5.4088 0.9154 3122180 ChemDiv3_009768 Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L23 mock treatment 0.222 0.18952 0.3838 -0.273 -0.30695 -0.7554 -0.118 -0.15237 -0.4046 -0.4482 -0.4773 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 L24 mock treatment 0.05 0.017522 0.0355 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.2236 0.4928 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M01 compound treatment -0.312 -0.34448 -0.6975 -0.562 -0.59595 -1.4667 0.231 0.19663 0.5221 -0.9481 -0.5557 3031281 ChemDiv3_009769 COc1cccc(CN2CCN(Cc3ccc(F)cc3)C2c4ccc(SC)cc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M02 compound treatment 0.44 0.40752 0.8252 0.077 0.043054 0.106 -0.091 -0.12537 -0.3329 0.3454 0.3855 3031282 ChemDiv3_009770 CCc1ccc(Nc2c3CCCc3nc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M03 compound treatment 0.533 0.50052 1.0135 0.7 0.66605 1.6392 0.0 -0.034374 -0.0913 1.4788 0.7665 3031284 ChemDiv3_009771 CC(C)CN(CC(C)C)C(=O)CCn1c(=O)oc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M04 compound treatment 0.8 0.76752 1.5542 0.909 0.87505 2.1535 0.923 0.88863 2.3595 3.5029 0.986 3031285 ChemDiv3_009772 Clc1cccc(NC(=O)CSc2c3CCCc3nc4ccccc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M05 compound treatment 0.783 0.75052 1.5198 0.636 0.60205 1.4817 0.207 0.17263 0.4584 1.9975 0.9199 3031287 ChemDiv3_009773 CC1Cc2ccccc2N1C(=O)CCn3c(=O)oc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M06 compound treatment -0.167 -0.19948 -0.4039 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 -0.05 -0.0859 3031288 ChemDiv3_009774 NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M07 compound treatment 0.765 0.73252 1.4833 0.7 0.66605 1.6392 1.083 1.0486 2.6778 3.3488 0.9644 3122181 ChemDiv3_009775 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NC4CCC(C)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M08 compound treatment 1.286 1.2535 2.2333 0.833 0.79905 1.9665 1.583 1.5486 3.2198 4.2837 0.9771 3031290 ChemDiv3_009776 CC1CC(C)CN(C1)c2nc3ccccc3c(=O)n2c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M09 compound treatment 0.647 0.61452 1.2444 0.083 0.049054 0.1207 0.667 0.63263 1.6798 1.758 0.8395 3122182 ChemDiv3_009777 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NCC4CCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M10 compound treatment 0.615 0.58252 1.1796 0.083 0.049054 0.1207 0.059 0.024626 0.0654 0.7885 0.664 3031292 ChemDiv3_009778 CCCNS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M11 compound treatment -0.25 -0.28248 -0.572 0.1 0.066054 0.1626 -0.2 -0.23437 -0.6223 -0.5957 -0.6921 3122183 ChemDiv3_009779 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M12 compound treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.0032 0.0161 3031294 ChemDiv3_009780 COC(CN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M13 compound treatment 1.176 1.1435 2.1357 0.647 0.61305 1.5088 0.467 0.43263 1.1487 2.7674 0.9689 3122184 ChemDiv3_009781 Cn1nc(c2ccccc2F)c3cc(sc13)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M14 compound treatment 0.333 0.30052 0.6085 0.4 0.36605 0.9009 0.571 0.53663 1.4249 1.6941 0.9452 3122185 ChemDiv3_009782 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M15 compound treatment 0.375 0.34252 0.6936 0.4 0.36605 0.9009 0.333 0.29863 0.7929 1.3784 0.9944 3031297 ChemDiv3_009783 CCc1ccc(NC(=O)CSc2c3CCCCc3nc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M16 compound treatment 1.744 1.7115 2.5619 2.636 2.6021 3.6223 3.25 3.2156 4.1647 5.9749 0.9819 3122186 ChemDiv3_009784 Cn1cc(C(=O)NCc2cccs2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M17 compound treatment 1.242 1.2095 2.1953 1.125 1.0911 2.5335 0.514 0.47963 1.2735 3.4655 0.9664 3031298 ChemDiv3_009785 COc1cccc2sc(Nc3sc4CCCCc4c3C(=O)N)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M18 compound treatment 0.96 0.92752 1.8782 1.333 1.2991 2.7587 1.6 1.5656 3.2349 4.5448 0.9778 3122187 ChemDiv3_009786 CCn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M19 compound treatment 0.176 0.14352 0.2906 0.182 0.14805 0.3644 -0.133 -0.16737 -0.4444 0.1216 0.1888 3031358 ChemDiv3_009787 COc1ccc2nc(Nc3nnc(o3)c4ccccc4)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M20 compound treatment 2.6 2.5675 2.9688 0.545 0.51105 1.2577 2.385 2.3506 3.7787 4.6218 0.9304 3031359 ChemDiv3_009788 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCC(C)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M21 compound treatment 0.4 0.36752 0.7442 0.188 0.15405 0.3791 0.0 -0.034374 -0.0913 0.5959 0.7092 1644633 ChemDiv3_009789 CCOc1ccc2nc(sc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M22 compound treatment -0.357 -0.38948 -0.7887 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.7936 -0.8484 3031361 ChemDiv3_009790 Clc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M23 mock treatment 0.231 0.19852 0.402 0.2 0.16605 0.4087 0.25 0.21563 0.5725 0.7986 0.9857 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 M24 mock treatment 0.091 0.058522 0.1185 -0.1 -0.13395 -0.3296 0.2 0.16563 0.4398 0.132 0.2348 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N01 compound treatment 0.222 0.18952 0.3838 0.231 0.19705 0.485 1.643 1.6086 3.2722 2.3907 0.7179 3031362 ChemDiv3_009791 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N02 compound treatment 0.611 0.57852 1.1715 0.636 0.60205 1.4817 0.333 0.29863 0.7929 1.9896 0.9712 3031364 ChemDiv3_009792 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)Cc3ccccc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N03 compound treatment 2.094 2.0615 2.7527 -0.2 -0.23395 -0.5758 1.412 1.3776 3.0576 3.0222 0.7275 3031365 ChemDiv3_009793 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N04 compound treatment 1.222 1.1895 2.1776 0.5 0.46605 1.147 0.385 0.35063 0.931 2.457 0.9337 3122188 ChemDiv3_009794 CC1=C(C(=O)NC2CCCCC2)C3(CCCCC3)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N05 compound treatment 2.929 2.8965 3.0823 2.154 2.1201 3.3783 3.429 3.3946 4.2277 6.1709 0.9908 3122374 ChemDiv3_009795 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccco3)c4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N06 compound treatment 5.067 5.0345 3.5468 0.714 0.68005 1.6736 2.846 2.8116 4.0036 5.3255 0.9502 3031367 ChemDiv3_009796 COc1ccccc1c2c(C)nn3c(NCCN4CCCCC4C)cc(C)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N07 compound treatment 4.333 4.3005 3.4243 4.0 3.9661 4.0803 5.0 4.9656 4.6358 7.0093 0.9926 3122375 ChemDiv3_009797 COc1ccc(cc1OC)c2nc(CSCC(=O)N(C)Cc3ccccc3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N08 compound treatment 0.571 0.53852 1.0905 0.636 0.60205 1.4817 0.286 0.25163 0.6681 1.8708 0.9558 3122376 ChemDiv3_009798 CCC1CCCCN1C(=O)c2sc3nc(cn3c2C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N09 compound treatment -1.235 -1.2675 -2.5666 -1.25 -1.2839 -3.1598 -1.692 -1.7264 -4.5839 -5.9527 -0.971 3031371 ChemDiv3_009799 CCc1ccc(cc1)c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N10 compound treatment -0.211 -0.24348 -0.493 -0.5 -0.53395 -1.3141 -0.667 -0.70137 -1.8623 -2.1185 -0.9085 3122377 ChemDiv3_009800 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N11 compound treatment 0.214 0.18152 0.3676 0.75 0.71605 1.7622 0.692 0.65763 1.7462 2.2378 0.8923 3031373 ChemDiv3_009801 COc1ccc(cc1)c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N12 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0283 0.1106 3122378 ChemDiv3_009802 Cc1cc2cc(CNC(=O)/C=C\c3ccccc3)ccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N13 compound treatment 0.5 0.46752 0.9467 0.083 0.049054 0.1207 1.5 1.4656 3.1436 2.4312 0.74 3031374 ChemDiv3_009803 CC(C)NC(=O)CS(=O)Cc1nc(oc1C)c2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N14 compound treatment 0.381 0.34852 0.7057 1.167 1.1331 2.5822 0.833 0.79863 2.1205 3.1226 0.9144 3122379 ChemDiv3_009804 Cc1cc2cc(CNC(=O)/C=C\c3ccc4OCOc4c3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N15 compound treatment 0.52 0.48752 0.9872 0.727 0.69305 1.7056 -0.067 -0.10137 -0.2692 1.3993 0.7035 3122380 ChemDiv3_009805 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N16 compound treatment 0.522 0.48952 0.9912 0.7 0.66605 1.6392 0.643 0.60863 1.616 2.4517 0.9783 3031376 ChemDiv3_009806 COc1cccc(c1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N17 compound treatment 0.4 0.36752 0.7442 0.583 0.54905 1.3512 1.0 0.96563 2.564 2.6901 0.899 3122381 ChemDiv3_009807 CCCCN(C)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(CC)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N18 compound treatment 0.778 0.74552 1.5096 0.125 0.091054 0.2241 0.045 0.010626 0.0282 1.0173 0.6664 3031378 ChemDiv3_009808 Cc1cccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N19 compound treatment 2.5 2.4675 2.9305 1.231 1.1971 2.6531 1.5 1.4656 3.1436 5.0387 0.9976 3122382 ChemDiv3_009809 CC(C)NC(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N20 compound treatment 2.077 2.0445 2.7443 2.0 1.9661 3.2856 2.25 2.2156 3.7021 5.6188 0.9928 3122383 ChemDiv3_009810 Cc1cc2cc(CNC(=S)NC(C)(C)C)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N21 compound treatment 0.368 0.33552 0.6794 0.231 0.19705 0.485 0.538 0.50363 1.3372 1.4443 0.9162 3031380 ChemDiv3_009811 COc1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N22 compound treatment 2.5 2.4675 2.9305 2.583 2.5491 3.5983 3.933 3.8986 4.3832 6.3001 0.9869 3122384 ChemDiv3_009812 Cn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N23 mock treatment 0.333 0.30052 0.6085 0.154 0.12005 0.2955 0.231 0.19663 0.5221 0.8233 0.9635 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 N24 mock treatment -0.267 -0.29948 -0.6064 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.569 -0.8399 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O01 compound treatment 0.625 0.59252 1.1998 0.182 0.14805 0.3644 0.467 0.43263 1.1487 1.5663 0.9211 3122385 ChemDiv3_009813 COc1ccc(OC)c(c1)C2N(Cc3ccccc3C)CCN2Cc4ccccc4F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O02 compound treatment 1.821 1.7885 2.6075 1.222 1.1881 2.6433 1.136 1.1016 2.7463 4.6171 0.9998 3031382 ChemDiv3_009814 O=C/1NN(C(=O)\C1=C\c2ccc(SC3CCCCC3)o2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O03 compound treatment 0.35 0.31752 0.643 0.364 0.33005 0.8123 0.4 0.36563 0.9708 1.4007 0.9866 3122386 ChemDiv3_009815 O=C(CCn1c(=O)oc2ccccc12)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O04 compound treatment 1.0 0.96752 1.9592 0.4 0.36605 0.9009 1.25 1.2156 2.8834 3.316 0.921 3031385 ChemDiv3_009816 CN(Cc1ccccc1)C(=O)CSc2c3CCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O05 compound treatment 0.389 0.35652 0.7219 0.545 0.51105 1.2577 0.923 0.88863 2.3595 2.5052 0.9046 3031415 ChemDiv3_009817 CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O06 compound treatment 0.65 0.61752 1.2504 -0.1 -0.13395 -0.3296 2.556 2.5216 3.8682 2.7649 0.6779 3031417 ChemDiv3_009818 CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O07 compound treatment 0.5 0.46752 0.9467 0.9 0.86605 2.1314 0.667 0.63263 1.6798 2.747 0.9557 3031418 ChemDiv3_009819 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O08 compound treatment 0.786 0.75352 1.5258 0.545 0.51105 1.2577 0.692 0.65763 1.7462 2.6152 0.9914 3031420 ChemDiv3_009820 CCCCN(C)c1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O09 compound treatment 0.933 0.90052 1.8235 0.615 0.58105 1.43 1.133 1.0986 2.7425 3.4618 0.9642 3031422 ChemDiv3_009821 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NC4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O10 compound treatment -0.214 -0.24648 -0.4991 0.077 0.043054 0.106 0.077 0.042626 0.1132 -0.1616 -0.3093 3031424 ChemDiv3_009822 CSc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O11 compound treatment 2.286 2.2535 2.8417 0.929 0.89505 2.2028 0.231 0.19663 0.5221 3.2138 0.8846 3122387 ChemDiv3_009823 CCc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O12 compound treatment -0.421 -0.45348 -0.9183 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 -0.3751 -0.38 3031425 ChemDiv3_009824 CCCNS(=O)(=O)c1ccc2n(C)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O13 compound treatment 4.2 4.1675 3.3989 2.273 2.2391 3.4445 1.333 1.2986 2.9754 5.6689 0.9979 3122388 ChemDiv3_009825 O=C(CSc1c2CCCCc2nc3ccccc13)NCCC4=CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O14 compound treatment 0.355 0.32252 0.6531 -0.36 -0.39395 -0.9695 -0.29 -0.32437 -0.8613 -0.68 -0.4683 3031427 ChemDiv3_009826 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O15 compound treatment -0.091 -0.12348 -0.25 0.636 0.60205 1.4817 0.5 0.46563 1.2364 1.4249 0.7323 3122389 ChemDiv3_009827 COc1cccc(c1)C(=O)Nc2c3CCCCc3nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O16 compound treatment 0.0 -0.032478 -0.0658 -0.214 -0.24795 -0.6102 -0.278 -0.31237 -0.8294 -0.8691 -0.8423 3031429 ChemDiv3_009828 Cn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O17 compound treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 0.538 0.50363 1.3372 0.8811 0.6444 3122390 ChemDiv3_009829 COc1cccc2sc(NCc3ccccc3)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O18 compound treatment 1.091 1.0585 2.0539 2.286 2.2521 3.4515 3.833 3.7986 4.3546 5.6927 0.9609 3122391 ChemDiv3_009830 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O19 compound treatment 0.833 0.80052 1.621 -0.067 -0.10095 -0.2484 0.769 0.73463 1.9506 1.9186 0.7529 3031431 ChemDiv3_009831 Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O20 compound treatment 0.375 0.34252 0.6936 1.455 1.4211 2.8745 2.167 2.1326 3.6521 4.1686 0.8871 3122392 ChemDiv3_009832 CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c3cc(ccc13)S(=O)(=O)N4CC(C)CC(C)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O21 compound treatment -0.067 -0.099478 -0.2014 0.529 0.49505 1.2183 0.769 0.73463 1.9506 1.7133 0.7421 3031433 ChemDiv3_009833 Brc1ccc2nc(sc2c1)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O22 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.2492 0.5851 3122393 ChemDiv3_009834 Cc1ccccc1S(=O)Cc2ccc(o2)C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O23 mock treatment -0.133 -0.16548 -0.3351 -0.533 -0.56695 -1.3953 0.071 0.036626 0.0973 -0.9429 -0.6556 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 O24 mock treatment 0.579 0.54652 1.1067 0.077 0.043054 0.106 0.167 0.13263 0.3522 0.9034 0.7747 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P01 compound treatment 0.3 0.26752 0.5417 0.294 0.26005 0.64 0.067 0.032626 0.0866 0.7323 0.8687 3031434 ChemDiv3_009835 COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P02 compound treatment 0.773 0.74052 1.4995 0.318 0.28405 0.6991 0.667 0.63263 1.6798 2.2392 0.9497 3122394 ChemDiv3_009836 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)C3CCCCC3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P03 compound treatment 0.667 0.63452 1.2849 0.462 0.42805 1.0535 0.833 0.79863 2.1205 2.5743 0.9556 3031435 ChemDiv3_009837 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2cccc(c2)C(F)(F)F)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P04 compound treatment -0.154 -0.18648 -0.3776 -0.2 -0.23395 -0.5758 0.25 0.21563 0.5725 -0.2199 -0.2455 3122395 ChemDiv3_009838 CC1=C(C(=O)NCCCN2CCN(CC2)c3cc(Cl)ccc3C)C4(CCCCC4)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P05 compound treatment 0.0 -0.032478 -0.0658 0.364 0.33005 0.8123 0.167 0.13263 0.3522 0.6343 0.7145 3122396 ChemDiv3_009839 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NC4CC4)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P06 compound treatment 0.571 0.53852 1.0905 0.176 0.14205 0.3496 0.45 0.41563 1.1036 1.4686 0.9234 3031438 ChemDiv3_009840 COc1ccc(cc1OC)c2c(C)nn3c(NCCC4=CCCCC4)cc(C)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P07 compound treatment -0.333 -0.36548 -0.7401 -0.091 -0.12495 -0.3075 -0.652 -0.68637 -1.8225 -1.657 -0.8323 3122397 ChemDiv3_009841 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P08 compound treatment 0.907 0.87452 1.7708 0.972 0.93805 2.3086 0.591 0.55663 1.478 3.2086 0.9832 3031441 ChemDiv3_009842 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCC5(CC4)OCCO5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P09 compound treatment -0.056 -0.088478 -0.1792 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.0863 -0.379 3122398 ChemDiv3_009843 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P10 compound treatment 0.229 0.19652 0.3979 0.03 -0.0039463 -0.0097 -0.286 -0.32037 -0.8507 -0.267 -0.2843 3122399 ChemDiv3_009844 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P11 compound treatment 2.909 2.8765 3.0759 1.182 1.1481 2.5991 1.481 1.4466 3.1255 5.081 0.9967 3031443 ChemDiv3_009845 COc1ccc(cc1)c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P12 compound treatment 2.529 2.4965 2.9418 1.529 1.4951 2.9397 0.571 0.53663 1.4249 4.2183 0.9595 3122400 ChemDiv3_009846 CCOc1ccc(CC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P13 compound treatment 0.64 0.60752 1.2302 0.519 0.48505 1.1937 0.917 0.88263 2.3436 2.7525 0.948 3122401 ChemDiv3_009847 Cc1oc(nc1CS(=O)CC(=O)NC2CC2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P14 compound treatment 1.059 1.0265 2.0215 0.68 0.64605 1.59 1.5 1.4656 3.1436 3.9 0.9602 3031445 ChemDiv3_009848 COc1cc(/C=C\C(=O)NCc2ccc3n(C)c(C)cc3c2)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P15 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.3349 0.6691 3031483 ChemDiv3_009849 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P16 compound treatment 0.158 0.12552 0.2542 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.7936 0.887 3031484 ChemDiv3_009850 CCOc1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P17 compound treatment 1.118 1.0855 2.0805 1.364 1.3301 2.7892 1.083 1.0486 2.6778 4.3576 0.9924 3031485 ChemDiv3_009851 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P18 compound treatment -0.292 -0.32448 -0.657 -0.3 -0.33395 -0.8219 -0.409 -0.44337 -1.1773 -1.5335 -0.9712 3031486 ChemDiv3_009852 O=C(Cc1cccs1)NCc2ccc3[nH]c4CCCCc4c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P19 compound treatment 0.774 0.74152 1.5015 0.704 0.67005 1.649 1.0 0.96563 2.564 3.2993 0.9709 3031488 ChemDiv3_009853 CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P20 compound treatment 1.125 1.0925 2.0873 0.606 0.57205 1.4078 0.595 0.56063 1.4886 2.8774 0.9838 3122587 ChemDiv3_009854 Cc1cc2cc(CNC(=S)NCCc3ccccc3)ccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P21 compound treatment -0.15 -0.18248 -0.3695 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 -0.1111 -0.2385 3031490 ChemDiv3_009855 Cc1cc(C(=O)Nc2cc(C)ccc2C)n(n1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P22 compound treatment -0.727 -0.75948 -1.5379 -0.75 -0.78395 -1.9293 4.267 4.2326 4.4718 0.58 0.1136 3122588 ChemDiv3_009856 CN1CCN(CC1)C(=O)COc2cc(=O)n(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P23 mock treatment -0.16 -0.19248 -0.3898 -0.444 -0.47795 -1.1762 -0.478 -0.51237 -1.3605 -1.6896 -0.9182 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2028 P24 mock treatment 0.6 0.56752 1.1492 -0.437 -0.47095 -1.159 0.0 -0.034374 -0.0913 -0.0584 -0.0357 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A01 compound treatment -0.389 -0.42148 -0.8535 -0.125 -0.15895 -0.3912 0.533 0.49863 1.324 0.0458 0.0282 3031492 ChemDiv3_009857 COc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A02 compound treatment 0.357 0.32452 0.6571 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.9889 0.7463 3122589 ChemDiv3_009858 CCN(CC)C(=O)CSc1cc(=O)n(CC)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A03 compound treatment 0.667 0.63452 1.2849 0.727 0.69305 1.7056 0.533 0.49863 1.324 2.491 0.9914 3122590 ChemDiv3_009859 CCc1ccc(CNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A04 compound treatment 1.946 1.9135 2.677 3.455 3.4211 3.9271 1.667 1.6326 3.2925 5.7138 0.9882 3031494 ChemDiv3_009860 CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A05 compound treatment 3.125 3.0925 3.1422 4.154 4.1201 4.1185 3.0 2.9656 4.0684 6.5409 0.993 3122591 ChemDiv3_009861 CCOc1ccc(cc1)N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A06 compound treatment 1.095 1.0625 2.0579 0.692 0.65805 1.6195 0.389 0.35463 0.9416 2.6668 0.9583 3031496 ChemDiv3_009862 O=C(c1ccccc1)c2cn(Cc3ccccc3)c4ccccc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A07 compound treatment 1.0 0.96752 1.9592 1.0 0.96605 2.3775 0.692 0.65763 1.7462 3.5119 0.9917 3122592 ChemDiv3_009863 CCc1ccccc1NC(=O)CCCOc2cc(=O)n(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A08 compound treatment 0.857 0.82452 1.6696 0.6 0.56605 1.3931 0.385 0.35063 0.931 2.3058 0.9748 3122593 ChemDiv3_009864 Fc1ccc(cc1)c2cc(COCC(=O)N3CCOCC3)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A09 compound treatment -0.16 -0.19248 -0.3898 0.636 0.60205 1.4817 0.467 0.43263 1.1487 1.2936 0.6756 3031498 ChemDiv3_009865 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A10 compound treatment -0.533 -0.56548 -1.1451 -0.545 -0.57895 -1.4248 -0.667 -0.70137 -1.8623 -2.5589 -0.9806 3122594 ChemDiv3_009866 COc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2Cc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A11 compound treatment 0.154 0.12152 0.2461 0.273 0.23905 0.5883 0.143 0.10863 0.2884 0.6483 0.9262 3122595 ChemDiv3_009867 CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A12 compound treatment -0.273 -0.30548 -0.6186 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 -0.7422 -0.8733 3031501 ChemDiv3_009868 CCc1ccc(NC(=O)c2cc(C)n[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A13 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 1.0588 0.7794 3122596 ChemDiv3_009869 O=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc3ccccc3)N4Cc5ccccc5C4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A14 compound treatment 0.214 0.18152 0.3676 0.2 0.16605 0.4087 0.214 0.17963 0.477 0.7235 0.9942 3031503 ChemDiv3_009870 CCCSc1nnc(c2c[nH]c3ccccc23)n1CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A15 compound treatment 0.867 0.83452 1.6898 0.909 0.87505 2.1535 1.333 1.2986 2.9754 3.9368 0.9737 3122597 ChemDiv3_009871 COc1ccccc1NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A16 compound treatment 1.441 1.4085 2.3571 1.0 0.96605 2.3775 0.875 0.84063 2.2321 4.0222 0.9996 3031505 ChemDiv3_009872 CN(Cc1ccccc1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A17 compound treatment 0.486 0.45352 0.9184 0.6 0.56605 1.3931 0.105 0.070626 0.1875 1.4428 0.8593 3122598 ChemDiv3_009873 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCc4ccccc34)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A18 compound treatment 1.353 1.3205 2.2886 1.5 1.4661 2.9146 1.313 1.2786 2.9538 4.7094 0.9938 3031507 ChemDiv3_009874 Clc1ccc(CNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A19 compound treatment 0.389 0.35652 0.7219 0.455 0.42105 1.0362 -0.077 -0.11137 -0.2957 0.8443 0.651 3122599 ChemDiv3_009875 Cc1nc2ncnn2c(C)c1CCC(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A20 compound treatment 1.278 1.2455 2.2265 1.182 1.1481 2.5991 1.308 1.2736 2.9483 4.4883 0.9936 3122600 ChemDiv3_009876 CCOC(=O)N1CCN(CC1)C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A21 compound treatment 0.615 0.58252 1.1796 0.455 0.42105 1.0362 0.929 0.89463 2.3754 2.6508 0.9309 3031509 ChemDiv3_009877 CCCNC(=O)CCc1c(C)nc2n(C)c(=O)n(C)c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A22 compound treatment 0.25 0.21752 0.4405 0.636 0.60205 1.4817 0.824 0.78963 2.0966 2.3203 0.8907 3031546 ChemDiv3_009878 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4(CCCC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A23 mock treatment 0.167 0.13452 0.2724 0.273 0.23905 0.5883 0.308 0.27363 0.7265 0.9164 0.9411 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 A24 mock treatment 0.333 0.30052 0.6085 0.018 -0.015946 -0.0392 0.182 0.14763 0.392 0.555 0.7656 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B01 compound treatment 0.933 0.90052 1.8235 0.583 0.54905 1.3512 1.667 1.6326 3.2925 3.7339 0.9337 3031547 ChemDiv3_009879 CCc1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B02 compound treatment 0.842 0.80952 1.6392 0.364 0.33005 0.8123 0.133 0.098626 0.2619 1.5666 0.8477 3031548 ChemDiv3_009880 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)Nc3cccc(CC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B03 compound treatment 2.519 2.4865 2.9379 2.833 2.7991 3.7061 2.733 2.6986 3.9531 6.1183 0.9926 3031550 ChemDiv3_009881 CCCN(CCC)C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B04 compound treatment 1.211 1.1785 2.1677 0.75 0.71605 1.7622 1.364 1.3296 3.0083 4.0058 0.9757 3031552 ChemDiv3_009882 O=C(/C=C/c1ccco1)N2CCn3c(C2)nc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B05 compound treatment 2.316 2.2835 2.8548 3.25 3.2161 3.8606 3.625 3.5906 4.2917 6.3549 0.9868 3031554 ChemDiv3_009883 CCN1CCCC1CNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B06 compound treatment 0.556 0.52352 1.0601 -0.062 -0.095946 -0.2361 0.12 0.085626 0.2274 0.607 0.547 3122601 ChemDiv3_009884 Fc1ccc(CN2CCCN(C2)C(=O)c3oc(=O)c4ccccc4c3c5ccccc5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B07 compound treatment 5.313 5.2805 3.5823 3.308 3.2741 3.88 4.125 4.0906 4.4354 6.8692 0.9961 3031557 ChemDiv3_009885 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCN4CCN(Cc5ccccc5)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B08 compound treatment 0.308 0.27552 0.5579 0.455 0.42105 1.0362 0.308 0.27363 0.7265 1.3398 0.9687 3122602 ChemDiv3_009886 COc1ccc(cc1)C(=O)NC(C)C(N2CCOCC2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B09 compound treatment 0.2 0.16752 0.3392 0.333 0.29905 0.736 0.385 0.35063 0.931 1.1583 0.9384 3031559 ChemDiv3_009887 COc1ccc2cc3c(N)nn(C(=O)c4ccncc4)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B10 compound treatment -0.357 -0.38948 -0.7887 0.077 0.043054 0.106 -0.267 -0.30137 -0.8002 -0.8562 -0.7587 3122603 ChemDiv3_009888 CCN1CCN(CC1)C(C(C)NS(=O)(=O)c2ccc(C)cc2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B11 compound treatment 2.267 2.2345 2.8333 1.538 1.5041 2.9474 0.786 0.75163 1.9957 4.4897 0.9869 3122604 ChemDiv3_009889 CC1CCN(CC1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B12 compound treatment -0.077 -0.10948 -0.2217 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.111 -0.4135 3031560 ChemDiv3_009890 Cn1c(=O)n(C)c2nc(nc(SCc3cccc(c3)C(F)(F)F)c2c1=O)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B13 compound treatment 0.375 0.34252 0.6936 0.25 0.21605 0.5317 0.867 0.83263 2.2108 1.9838 0.8345 3122605 ChemDiv3_009891 COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B14 compound treatment -0.05 -0.082478 -0.167 0.083 0.049054 0.1207 -0.143 -0.17737 -0.471 -0.2986 -0.5809 3031562 ChemDiv3_009892 CC(N1C(Nc2ccc(F)cc2)c3ccccc3C1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B15 compound treatment 1.5 1.4675 2.4005 2.154 2.1201 3.3783 2.056 2.0216 3.5815 5.4041 0.9866 3122606 ChemDiv3_009893 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B16 compound treatment 0.455 0.42252 0.8556 -0.059 -0.092946 -0.2287 0.75 0.71563 1.9002 1.459 0.6959 3031563 ChemDiv3_009894 Cc1nc2c(C)cccn2c1C(Nc3ccc(F)cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B17 compound treatment 1.371 1.3385 2.303 2.75 2.7161 3.6718 3.2 3.1656 4.1462 5.8434 0.9742 3122607 ChemDiv3_009895 Clc1ccc(CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B18 compound treatment 0.368 0.33552 0.6794 -0.022 -0.055946 -0.1377 0.278 0.24363 0.6469 0.6862 0.7238 3122608 ChemDiv3_009896 COc1ccc(CN2CNc3c(C2)c(C)nn3c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B19 compound treatment 2.6 2.5675 2.9688 1.75 1.7161 3.1154 2.286 2.2516 3.7231 5.6622 0.995 3031564 ChemDiv3_009897 CC1CCCCN1CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B20 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 0.462 0.42763 1.1355 0.9573 0.7476 3122609 ChemDiv3_009898 CCOC(=O)N1CCC(=CC1)c2c(C)[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B21 compound treatment 0.188 0.15552 0.3149 0.538 0.50405 1.2405 0.2 0.16563 0.4398 1.1519 0.8512 3031566 ChemDiv3_009899 Brc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B22 compound treatment 0.571 0.53852 1.0905 0.5 0.46605 1.147 0.688 0.65363 1.7355 2.2938 0.9766 3122610 ChemDiv3_009900 Cc1ccc2[nH]c3C(CCCc3c2c1)Nc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B23 mock treatment 0.133 0.10052 0.2036 0.231 0.19705 0.485 -0.071 -0.10537 -0.2798 0.236 0.3961 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 B24 mock treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0799 0.2528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C01 compound treatment 0.667 0.63452 1.2849 0.727 0.69305 1.7056 0.6 0.56563 1.5019 2.5937 0.9935 3122611 ChemDiv3_009901 Cn1c(=O)cc(OCC(=O)NCC2COc3ccccc3O2)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C02 compound treatment 0.771 0.73852 1.4955 0.0 -0.033946 -0.0835 0.421 0.38663 1.0266 1.4079 0.7753 3031569 ChemDiv3_009902 CCn1c(=O)cc(SCC(=O)N2CCCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C03 compound treatment 0.778 0.74552 1.5096 0.75 0.71605 1.7622 0.5 0.46563 1.2364 2.6028 0.9899 3122612 ChemDiv3_009903 CC(NC(=O)COc1cc(=O)n(C)c2ccccc12)c3ccc4OCCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C04 compound treatment -0.043 -0.075478 -0.1528 -0.154 -0.18795 -0.4625 0.313 0.27863 0.7398 0.0718 0.0811 3031572 ChemDiv3_009904 CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C05 compound treatment 0.688 0.65552 1.3274 1.1 1.0661 2.5037 1.385 1.3506 3.0301 3.9613 0.9548 3122613 ChemDiv3_009905 CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C06 compound treatment 0.002 -0.030478 -0.0617 1.818 1.7841 3.1644 1.538 1.5036 3.1791 3.6267 0.8085 3122614 ChemDiv3_009906 Cc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c4cc5OCOc5cc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C07 compound treatment 3.538 3.5055 3.2535 2.667 2.6331 3.636 2.786 2.7516 3.9771 6.2738 0.9967 3031574 ChemDiv3_009907 COc1cccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C08 compound treatment 1.706 1.6735 2.5385 1.545 1.5111 2.9533 0.688 0.65363 1.7355 4.1727 0.9787 3031614 ChemDiv3_009908 CC(C)CC(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)NC3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C09 compound treatment 1.125 1.0925 2.0873 1.5 1.4661 2.9146 1.538 1.5036 3.1791 4.7233 0.9858 3031615 ChemDiv3_009909 O=C(C1CCCN1S(=O)(=O)c2cccc3nsnc23)N4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C10 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.1872 0.5497 3031616 ChemDiv3_009910 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C11 compound treatment 1.222 1.1895 2.1776 1.133 1.0991 2.5429 0.643 0.60863 1.616 3.6584 0.9841 3031618 ChemDiv3_009911 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C12 compound treatment -0.467 -0.49948 -1.0114 -0.231 -0.26495 -0.652 -0.333 -0.36737 -0.9755 -1.5236 -0.9835 3031619 ChemDiv3_009912 CC1CC(C)CN(C1)C(=O)c2cc(C)n[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C13 compound treatment 0.6 0.56752 1.1492 0.091 0.057054 0.1404 0.357 0.32263 0.8567 1.2391 0.8604 3031620 ChemDiv3_009913 Cc1cccc(CCNC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C14 compound treatment -0.231 -0.26348 -0.5335 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.713 -0.8742 3122795 ChemDiv3_009914 CCn1c(SCC(=O)N2CCCC2)nnc1c3c[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C15 compound treatment -0.056 -0.088478 -0.1792 0.273 0.23905 0.5883 0.364 0.32963 0.8752 0.7415 0.6932 3122796 ChemDiv3_009915 CCOc1ccc(NC(=O)[C@H](C(C)CC)N2Cc3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C16 compound treatment 0.118 0.085522 0.1732 0.3 0.26605 0.6548 0.667 0.63263 1.6798 1.4478 0.7994 3031622 ChemDiv3_009916 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C17 compound treatment 1.625 1.5925 2.4866 1.636 1.6021 3.0281 1.714 1.6796 3.3314 5.1073 0.9931 3122797 ChemDiv3_009917 Cc1nc2cc(nn2c(C)c1CCC(=O)Nc3ccc4OCCOc4c3)c5cccc(F)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C18 compound treatment 1.143 1.1105 2.1047 2.231 2.1971 3.4216 2.583 2.5486 3.8816 5.4317 0.9724 3031624 ChemDiv3_009918 CC(C)CN(CC(C)C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C19 compound treatment 5.333 5.3005 3.5851 4.667 4.6331 4.2323 5.385 5.3506 4.7088 7.2321 0.994 3122798 ChemDiv3_009919 Cc1nc2nc(C)c(CCC(=O)NCCC3=CCCCC3)c(C)n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C20 compound treatment 0.8 0.76752 1.5542 0.818 0.78405 1.9296 0.375 0.34063 0.9044 2.5335 0.9606 3031626 ChemDiv3_009920 CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C21 compound treatment 0.813 0.78052 1.5805 1.455 1.4211 2.8745 1.286 1.2516 2.9241 4.2603 0.9695 3122799 ChemDiv3_009921 CCOC(=O)N1CCN(CC1)C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C22 compound treatment 0.133 0.10052 0.2036 0.231 0.19705 0.485 0.538 0.50363 1.3372 1.1696 0.8139 3031629 ChemDiv3_009922 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C23 mock treatment 0.294 0.26152 0.5296 0.357 0.32305 0.795 0.5 0.46563 1.2364 1.4786 0.9463 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 C24 mock treatment 0.059 0.026522 0.0537 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.1667 0.9503 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D01 compound treatment 1.063 1.0305 2.0256 0.852 0.81805 2.0133 1.828 1.7936 3.4208 4.3068 0.9665 3122800 ChemDiv3_009923 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D02 compound treatment -0.385 -0.41748 -0.8454 0.063 0.029054 0.0715 -0.154 -0.18837 -0.5002 -0.7356 -0.7469 3122801 ChemDiv3_009924 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3C(C)Cc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D03 compound treatment 2.077 2.0445 2.7443 1.667 1.6331 3.0525 2.556 2.5216 3.8682 5.5801 0.9893 3031631 ChemDiv3_009925 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CCC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D04 compound treatment 0.45 0.41752 0.8455 0.9 0.86605 2.1314 0.727 0.69263 1.8391 2.7805 0.9459 3031633 ChemDiv3_009926 O=S(=O)(Cc1ccccc1)N2CCn3c(C2)nc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D05 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 6.0E-4 0.0033 3122802 ChemDiv3_009927 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCN(CC4)c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D06 compound treatment 1.231 1.1985 2.1856 1.143 1.1091 2.5546 1.417 1.3826 3.0627 4.505 0.9906 3122803 ChemDiv3_009928 CN(C(=O)c1oc(=O)c2ccccc2c1c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D07 compound treatment -0.206 -0.23848 -0.4829 -0.222 -0.25595 -0.6299 -0.333 -0.36737 -0.9755 -1.2057 -0.9587 3031635 ChemDiv3_009929 Cc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D08 compound treatment 0.85 0.81752 1.6554 0.25 0.21605 0.5317 0.471 0.43663 1.1593 1.9321 0.9245 3122804 ChemDiv3_009930 CC(NC(=O)c1ccc(F)cc1)C(N2CCN(C)CC2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D09 compound treatment -0.095 -0.12748 -0.2581 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.4531 -0.8809 3031636 ChemDiv3_009931 COc1ccc2cc3c(N)nn(C(=O)Cc4c(F)cccc4Cl)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D10 compound treatment 0.615 0.58252 1.1796 0.625 0.59105 1.4546 0.533 0.49863 1.324 2.2852 0.9964 3122805 ChemDiv3_009932 COc1ccccc1N2CCN(CC2)C(C(C)NS(=O)(=O)c3ccc(F)cc3)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D11 compound treatment 1.118 1.0855 2.0805 0.929 0.89505 2.2028 0.857 0.82263 2.1843 3.7341 0.9997 3122806 ChemDiv3_009933 Cc1ccccc1NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D12 compound treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 0.357 0.32263 0.8567 0.2663 0.2894 3031638 ChemDiv3_009934 COc1ccc(cc1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D13 compound treatment 0.684 0.65152 1.3193 0.357 0.32305 0.795 -0.444 -0.47837 -1.2702 0.4874 0.2441 3122807 ChemDiv3_009935 CC1CCN(CC1)C(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D14 compound treatment -0.214 -0.24648 -0.4991 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.8824 -0.9994 3031640 ChemDiv3_009936 Cc1csc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D15 compound treatment 2.571 2.5385 2.9579 0.8 0.76605 1.8853 1.2 1.1656 2.8249 4.4271 0.983 3122808 ChemDiv3_009937 CC1CCN(CC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D16 compound treatment 0.2 0.16752 0.3392 0.2 0.16605 0.4087 0.25 0.21563 0.5725 0.7623 0.9762 3031642 ChemDiv3_009938 COC(=O)c1cc(cc(c1)C(=O)OC)N2Cc3nccnc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D17 compound treatment 0.167 0.13452 0.2724 0.727 0.69305 1.7056 0.818 0.78363 2.0807 2.3433 0.8665 3031677 ChemDiv3_009939 CCN(Cc1ccccc1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D18 compound treatment 0.308 0.27552 0.5579 0.2 0.16605 0.4087 0.538 0.50363 1.3372 1.3301 0.8835 3031679 ChemDiv3_009940 COC(=O)c1cnn2CN(Cc3ccccc3)CNc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D19 compound treatment 0.955 0.92252 1.868 0.579 0.54505 1.3414 0.526 0.49163 1.3054 2.6066 0.9857 3031680 ChemDiv3_009941 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D20 compound treatment 3.19 3.1575 3.161 4.077 4.0431 4.0997 3.938 3.9036 4.3846 6.7234 0.9911 3031682 ChemDiv3_009942 Cc1[nH]c2ccccc2c1C3=CCNCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D21 compound treatment 0.294 0.26152 0.5296 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 0.3 0.552 3031683 ChemDiv3_009943 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D22 compound treatment 2.522 2.4895 2.9391 1.133 1.0991 2.5429 1.0 0.96563 2.564 4.6453 0.9977 3031685 ChemDiv3_009944 Cc1ccc2[nH]c3C(CCCc3c2c1)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D23 mock treatment 0.043 0.010522 0.0213 0.125 0.091054 0.2241 -0.143 -0.17737 -0.471 -0.1302 -0.2495 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 D24 mock treatment -0.143 -0.17548 -0.3553 0.217 0.18305 0.4505 -0.211 -0.24537 -0.6515 -0.3212 -0.37 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E01 compound treatment 6.867 6.8345 3.7619 5.818 5.7841 4.4329 7.286 7.2516 4.9821 7.6077 0.9936 3031686 ChemDiv3_009945 Cn1c(=O)cc(OCC(=O)NCCCN2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E02 compound treatment 2.8 2.7675 3.0399 2.4 2.3661 3.5105 2.375 2.3406 3.7732 5.9604 0.9961 3122809 ChemDiv3_009946 CCn1c(=O)cc(SCC(=O)NCCCN2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E03 compound treatment 1.467 1.4345 2.3764 1.25 1.2161 2.6734 2.813 2.7786 3.9891 5.2187 0.974 3031687 ChemDiv3_009947 CCC(C)NC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E04 compound treatment 1.029 0.99652 1.9902 0.4 0.36605 0.9009 0.429 0.39463 1.0478 2.2741 0.9386 3122810 ChemDiv3_009948 Cc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E05 compound treatment 0.857 0.82452 1.6696 0.909 0.87505 2.1535 0.462 0.42763 1.1355 2.8628 0.9698 3031689 ChemDiv3_009949 CCn1c(=O)cc(OCC(=O)NCCCN2CCCC2=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E06 compound treatment 1.615 1.5825 2.4799 0.6 0.56605 1.3931 0.385 0.35063 0.931 2.7736 0.9267 3122811 ChemDiv3_009950 Clc1ccc(CNC(=O)c2cc3CSCc3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E07 compound treatment 0.733 0.70052 1.4185 0.727 0.69305 1.7056 0.538 0.50363 1.3372 2.5758 0.9944 3122812 ChemDiv3_009951 O=C(NC1CCCCCCC1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E08 compound treatment 1.25 1.2175 2.2023 1.3 1.2661 2.7255 1.167 1.1326 2.7849 4.4529 0.9949 3031692 ChemDiv3_009952 O=S(=O)(c1ccccc1)c/2cc3ccccc3o\c2=N/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E09 compound treatment 0.75 0.71752 1.4529 0.333 0.29905 0.736 0.533 0.49863 1.324 2.0282 0.9663 3122813 ChemDiv3_009953 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E10 compound treatment 0.105 0.072522 0.1469 0.182 0.14805 0.3644 0.143 0.10863 0.2884 0.4617 0.9473 3031693 ChemDiv3_009954 O=C(N1CCCCC1)c2cc(n[nH]2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E11 compound treatment 0.385 0.35252 0.7138 0.417 0.38305 0.9427 0.917 0.88263 2.3436 2.3095 0.8798 3122814 ChemDiv3_009955 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CCc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E12 compound treatment 0.917 0.88452 1.7911 0.037 0.0030537 0.0075 0.636 0.60163 1.5975 1.9607 0.817 3122815 ChemDiv3_009956 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)N5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E13 compound treatment 1.25 1.2175 2.2023 0.545 0.51105 1.2577 0.714 0.67963 1.8046 3.0395 0.9765 3031696 ChemDiv3_009957 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E14 compound treatment 0.533 0.50052 1.0135 0.636 0.60205 1.4817 0.733 0.69863 1.855 2.5116 0.973 3122816 ChemDiv3_009958 CCn1c(SCC(=O)N2CCCc3ccccc23)nnc1c4c[nH]c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E15 compound treatment 0.45 0.41752 0.8455 0.667 0.63305 1.558 1.056 1.0216 2.6417 2.9128 0.9156 3031698 ChemDiv3_009959 COc1ccc(NC(=O)[C@H](CCS(=O)(=O)C)N2Cc3ccccc3C2=O)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E16 compound treatment 0.919 0.88652 1.7951 -0.076 -0.10995 -0.2706 0.667 0.63263 1.6798 1.85 0.748 3122817 ChemDiv3_009960 CN(C)CCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E17 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.8643 0.9964 3122818 ChemDiv3_009961 COc1ccc(cc1)N2Cc3cccc(C(=O)Nc4cccc(OC)c4)c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E18 compound treatment 1.692 1.6595 2.5297 3.1 3.0661 3.8082 3.667 3.6326 4.3048 6.1446 0.9785 3031701 ChemDiv3_009962 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCc4ccsc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E19 compound treatment 1.5 1.4675 2.4005 1.0 0.96605 2.3775 1.0 0.96563 2.564 4.2389 0.9994 3122819 ChemDiv3_009963 CC(NC(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccc(C)cc3)c4ccc5OCCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E20 compound treatment 4.214 4.1815 3.4016 3.1 3.0661 3.8082 3.071 3.0366 4.0968 6.5279 0.9971 3031703 ChemDiv3_009964 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(Cc5ccccc5)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E21 compound treatment 0.917 0.88452 1.7911 0.308 0.27405 0.6745 0.813 0.77863 2.0674 2.6171 0.9289 3122820 ChemDiv3_009965 CC(C)CC(NS(=O)(=O)c1ccc2n(C)c(=O)oc2c1)C(=O)Nc3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E22 compound treatment 0.389 0.35652 0.7219 0.182 0.14805 0.3644 0.5 0.46563 1.2364 1.341 0.9077 3031705 ChemDiv3_009966 COC(CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E23 mock treatment -0.143 -0.17548 -0.3553 0.333 0.29905 0.736 0.25 0.21563 0.5725 0.5503 0.5515 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 E24 mock treatment 0.308 0.27552 0.5579 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.5002 0.7281 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F01 compound treatment 0.4 0.36752 0.7442 0.273 0.23905 0.5883 1.438 1.4036 3.0836 2.5497 0.7903 3122821 ChemDiv3_009967 CCOc1ccccc1N(C)C(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F02 compound treatment 0.263 0.23052 0.4668 0.833 0.79905 1.9665 0.615 0.58063 1.5417 2.295 0.9028 3031758 ChemDiv3_009968 CCCCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(CC(=O)OCC)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F03 compound treatment 2.3 2.2675 2.8478 0.0 -0.033946 -0.0835 0.118 0.083626 0.222 1.7241 0.6033 3031760 ChemDiv3_009969 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CC(OC)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F04 compound treatment 0.241 0.20852 0.4222 0.365 0.33105 0.8147 1.25 1.2156 2.8834 2.3789 0.7862 3031762 ChemDiv3_009970 O=C(Nc1ccccc1)N2CCn3c(C2)nc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F05 compound treatment 0.088 0.055522 0.1124 0.818 0.78405 1.9296 0.571 0.53663 1.4249 2.0016 0.8336 3031763 ChemDiv3_009971 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F06 compound treatment -0.538 -0.57048 -1.1552 -0.156 -0.18995 -0.4675 -0.417 -0.45137 -1.1985 -1.6288 -0.9421 3031765 ChemDiv3_009972 CC(C)CCN(Cc1ccco1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F07 compound treatment 2.6 2.5675 2.9688 1.727 1.6931 3.0983 3.917 3.8826 4.3787 6.0309 0.9837 3031766 ChemDiv3_009973 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F08 compound treatment 1.429 1.3965 2.348 0.833 0.79905 1.9665 1.615 1.5806 3.248 4.3662 0.978 3122997 ChemDiv3_009974 CCN1CCN(CC1)C(C(C)NC(=O)C(C)C)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F09 compound treatment -0.368 -0.40048 -0.8109 -0.615 -0.64895 -1.5971 -0.615 -0.64937 -1.7242 -2.3858 -0.9596 3031768 ChemDiv3_009975 COc1ccc2cc3c(N)nn(C(=O)CCn4c(=S)oc5ccccc45)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F10 compound treatment 0.625 0.59252 1.1998 1.077 1.0431 2.4756 2.375 2.3406 3.7732 4.3005 0.9209 3122998 ChemDiv3_009976 Cc1nc(SCc2ccc(cc2)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F11 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.143 -0.17737 -0.471 -0.1208 -0.2093 3122999 ChemDiv3_009977 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F12 compound treatment -0.353 -0.38548 -0.7806 -0.133 -0.16695 -0.4109 0.0 -0.034374 -0.0913 -0.7406 -0.8351 3031771 ChemDiv3_009978 Cn1c(=O)n(C)c2nc(nc(SCC(=O)N3CCCc4ccccc34)c2c1=O)c5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F13 compound treatment 0.261 0.22852 0.4627 0.273 0.23905 0.5883 1.625 1.5906 3.2567 2.4871 0.7443 3123000 ChemDiv3_009979 COc1ccccc1CNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F14 compound treatment 0.273 0.24052 0.487 0.462 0.42805 1.0535 0.462 0.42763 1.1355 1.545 0.9515 1211662 ChemDiv3_009980 OC(=O)c1nccnc1C(=O)NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F15 compound treatment 3.211 3.1785 3.167 3.333 3.2991 3.8882 3.917 3.8826 4.3787 6.6014 0.9916 3123001 ChemDiv3_009981 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4CCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F16 compound treatment 0.583 0.55052 1.1148 0.364 0.33005 0.8123 0.909 0.87463 2.3223 2.4534 0.9083 3031773 ChemDiv3_009982 CCN1Cc2cccc(C(=O)O)c2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F17 compound treatment -0.144 -0.17648 -0.3574 1.9 1.8661 3.2207 2.071 2.0366 3.5913 3.7266 0.7704 3123002 ChemDiv3_009983 Cc1cccc(CN2CCC(CNC(=O)c3ccc4c(Cl)c5CCCCc5nc4c3)CC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F18 compound treatment 0.684 0.65152 1.3193 0.467 0.43305 1.0658 0.5 0.46563 1.2364 2.0908 0.9962 3031776 ChemDiv3_009984 O=C(NCCc1ccccc1)c2cc3ccccn3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F19 compound treatment 0.8 0.76752 1.5542 0.929 0.89505 2.2028 0.857 0.82263 2.1843 3.4302 0.9886 3123003 ChemDiv3_009985 COc1ccc(CC(=O)N(Cc2nc(no2)c3ccc(Cl)cc3)C(C)C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F20 compound treatment -1.071 -1.1035 -2.2345 -1.333 -1.3669 -3.3641 -1.231 -1.2654 -3.3599 -5.1722 -0.9845 3031778 ChemDiv3_009986 Cc1ccc(cc1)c2cc(N)[nH]n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F21 compound treatment 0.071 0.038522 0.078 0.167 0.13305 0.3275 -0.077 -0.11137 -0.2957 0.0634 0.1414 3123004 ChemDiv3_009987 CCCN(CCC)S(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F22 compound treatment 0.647 0.61452 1.2444 0.231 0.19705 0.485 0.438 0.40363 1.0717 1.6172 0.9444 3031780 ChemDiv3_009988 Cc1ccnc(c1)N2C(Nc3ccc(Br)c(C)c3)c4ccccc4C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F23 mock treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.2164 0.6137 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 F24 mock treatment 0.25 0.21752 0.4405 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 0.5328 0.7309 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G01 compound treatment 0.833 0.80052 1.621 0.538 0.50405 1.2405 0.133 0.098626 0.2619 1.8033 0.8763 3123005 ChemDiv3_009989 CCOc1ccccc1N(C)C(=O)COc2cc(=O)n(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G02 compound treatment 0.556 0.52352 1.0601 1.091 1.0571 2.4928 0.818 0.78363 2.0807 3.2525 0.9522 3123006 ChemDiv3_009990 CCn1c(=O)cc(SCC(=O)N(CC=C)c2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G03 compound treatment 0.389 0.35652 0.7219 0.333 0.29905 0.736 0.231 0.19663 0.5221 1.1432 0.9892 3031782 ChemDiv3_009991 CCn1c(=O)cc(OCC(=O)Nc2cccc(OC)c2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G04 compound treatment 0.688 0.65552 1.3274 0.5 0.46605 1.147 1.182 1.1476 2.8032 3.047 0.9214 3123007 ChemDiv3_009992 Fc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G05 compound treatment 0.938 0.90552 1.8336 0.909 0.87505 2.1535 0.929 0.89463 2.3754 3.6735 0.9945 3031783 ChemDiv3_009993 CCn1c(=O)cc(OCC(=O)NC2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G06 compound treatment 0.2 0.16752 0.3392 -0.077 -0.11095 -0.273 -0.231 -0.26537 -0.7046 -0.3686 -0.445 3123008 ChemDiv3_009994 CC(C)CCNC(=O)c1cc2CSCc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G07 compound treatment 4.143 4.1105 3.3877 4.273 4.2391 4.1466 5.0 4.9656 4.6358 7.0264 0.9921 3123009 ChemDiv3_009995 COc1ccc(cc1)N2CCN(CCCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G08 compound treatment 0.667 0.63452 1.2849 0.636 0.60205 1.4817 0.917 0.88263 2.3436 2.9503 0.9654 3031842 ChemDiv3_009996 COc1ccc2cc(/c(=N/c3ccc4OCCOc4c3)/oc2c1)S(=O)(=O)c5ccc(C)c(C)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G09 compound treatment 0.857 0.82452 1.6696 0.667 0.63305 1.558 1.0 0.96563 2.564 3.3437 0.9739 3031844 ChemDiv3_009997 O=C(NCCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4nsnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G10 compound treatment -0.118 -0.15048 -0.3047 -0.25 -0.28395 -0.6988 -0.143 -0.17737 -0.471 -0.8513 -0.95 3031846 ChemDiv3_009998 CC1CCCC(C)N1C(=O)c2cc(n[nH]2)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G11 compound treatment 0.467 0.43452 0.8799 0.167 0.13305 0.3275 0.25 0.21563 0.5725 1.0276 0.9345 3031848 ChemDiv3_009999 Cc1ccc(CNC(=O)[C@H](N2Cc3ccccc3C2=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G12 compound treatment 0.294 0.26152 0.5296 0.8 0.76605 1.8853 2.0 1.9656 3.5441 3.4404 0.8497 3031849 ChemDiv3_010000 COc1ccc(CCNC(=O)C2CCN(CC2)c3ccc(nn3)N4CCOCC4)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G13 compound treatment 0.667 0.63452 1.2849 0.083 0.049054 0.1207 0.077 0.042626 0.1132 0.8769 0.6769 3123010 ChemDiv3_010001 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G14 compound treatment 1.059 1.0265 2.0215 0.636 0.60205 1.4817 0.182 0.14763 0.392 2.2488 0.8865 3031851 ChemDiv3_010002 CCn1c(SCC(=O)NCCc2ccccc2)nnc1c3c[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G15 compound treatment 0.389 0.35652 0.7219 0.583 0.54905 1.3512 0.615 0.58063 1.5417 2.0871 0.9602 3123011 ChemDiv3_010003 CCCNC(=O)CCc1c(C)nc2cc(nn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G16 compound treatment 1.278 1.2455 2.2265 0.545 0.51105 1.2577 2.083 2.0486 3.5991 4.0896 0.9263 3031853 ChemDiv3_010004 CCCCN(C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G17 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.5962 0.9853 3123012 ChemDiv3_010005 COc1ccc(cc1)N2Cc3cccc(C(=O)NCCc4cccc(C)c4)c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G18 compound treatment 4.0 3.9675 3.3585 2.909 2.8751 3.7364 2.533 2.4986 3.8566 6.3229 0.9983 3123013 ChemDiv3_010006 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCC4=CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G19 compound treatment 0.714 0.68152 1.38 -0.091 -0.12495 -0.3075 0.75 0.71563 1.9002 1.7163 0.7246 3031856 ChemDiv3_010007 COc1ccc(CNC(=O)C2C(Oc3ccc(Cl)cc3Cl)C(=O)N2c4cccc(C)c4C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G20 compound treatment 0.429 0.39652 0.8029 0.545 0.51105 1.2577 0.667 0.63263 1.6798 2.1595 0.9612 3123014 ChemDiv3_010008 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccn5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G21 compound treatment 0.733 0.70052 1.4185 0.769 0.73505 1.809 1.231 1.1966 2.8614 3.5154 0.9578 3123015 ChemDiv3_010009 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G22 compound treatment 3.176 3.1435 3.157 4.5 4.4661 4.1973 4.5 4.4656 4.5281 6.8603 0.9893 3031859 ChemDiv3_010010 CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G23 mock treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.077 0.042626 0.1132 0.3344 0.6106 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 G24 mock treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.1903 0.5523 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H01 compound treatment 0.476 0.44352 0.8981 0.538 0.50405 1.2405 -0.077 -0.11137 -0.2957 1.064 0.6821 3123016 ChemDiv3_010011 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cc(Cl)ccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H02 compound treatment 0.857 0.82452 1.6696 0.615 0.58105 1.43 0.909 0.87463 2.3223 3.1304 0.9789 3031861 ChemDiv3_010012 Fc1ccc(CSc2nc3c4ccccc4sc3c(=O)n2CCC(=O)NCC5CCCO5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H03 compound treatment 0.857 0.82452 1.6696 0.4 0.36605 0.9009 1.3 1.2656 2.9396 3.1812 0.9093 3123017 ChemDiv3_010013 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC(OC)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H04 compound treatment 0.0 -0.032478 -0.0658 0.4 0.36605 0.9009 0.545 0.51063 1.3558 1.2649 0.7764 3031863 ChemDiv3_010014 CC(=O)OCC(=O)c1ccc2ccn(C(=O)C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H05 compound treatment 1.118 1.0855 2.0805 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.6663 0.9865 3123018 ChemDiv3_010015 CCc1ccc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H06 compound treatment 1.643 1.6105 2.4983 1.867 1.8331 3.1984 2.154 2.1196 3.6441 5.3929 0.9887 3123019 ChemDiv3_010016 CCOC(=O)N1CCN(CC(O)c2ccc3NCCc3c2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H07 compound treatment -0.133 -0.16548 -0.3351 0.133 0.099054 0.2438 -0.143 -0.17737 -0.471 -0.3246 -0.5175 3031866 ChemDiv3_010017 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)Nc4ccc5c(C)cc(=O)oc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H08 compound treatment 2.684 2.6515 2.9995 0.917 0.88305 2.1732 1.0 0.96563 2.564 4.4668 0.9915 3123020 ChemDiv3_010018 CCC(=O)NC(C)C(N1CCN(CC1)c2ccccc2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H09 compound treatment 0.316 0.28352 0.5741 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 0.3314 0.5632 3031868 ChemDiv3_010019 Cc1ccc(NC(=O)Cn2nnc(c2N)S(=O)(=O)c3ccc(cc3)C(C)(C)C)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H10 compound treatment 0.591 0.55852 1.131 0.667 0.63305 1.558 -0.067 -0.10137 -0.2692 1.3971 0.7187 3123021 ChemDiv3_010020 COC(=O)CSc1nc(C)nc2n(C)c(=O)n(C)c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H11 compound treatment 1.25 1.2175 2.2023 0.947 0.91305 2.2471 0.929 0.89463 2.3754 3.9403 0.9995 3123022 ChemDiv3_010021 CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H12 compound treatment 0.048 0.015522 0.0314 -0.235 -0.26895 -0.6619 0.067 0.032626 0.0866 -0.314 -0.4698 3031923 ChemDiv3_010022 COC(=O)c1ccc(CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4cccs4)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H13 compound treatment 0.238 0.20552 0.4162 0.462 0.42805 1.0535 0.417 0.38263 1.016 1.4351 0.9431 3031924 ChemDiv3_010023 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H14 compound treatment 1.692 1.6595 2.5297 1.923 1.8891 3.236 1.333 1.2986 2.9754 5.0467 0.995 3031926 ChemDiv3_010024 O=C(N1CCOCC1)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H15 compound treatment 0.647 0.61452 1.2444 0.75 0.71605 1.7622 0.778 0.74363 1.9745 2.8758 0.9834 3031927 ChemDiv3_010025 CC(C)NC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H16 compound treatment 0.286 0.25352 0.5134 0.3 0.26605 0.6548 0.545 0.51063 1.3558 1.4572 0.916 3031928 ChemDiv3_010026 COc1cc(OC)c(NC2N(Cc3cccs3)C(=O)c4cccnc24)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H17 compound treatment 3.0 2.9675 3.1046 2.0 1.9661 3.2856 2.545 2.5106 3.8627 5.9195 0.9956 3031930 ChemDiv3_010027 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCN4CCN(Cc5ccccc5)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H18 compound treatment 1.0 0.96752 1.9592 0.267 0.23305 0.5736 0.538 0.50363 1.3372 2.2343 0.9156 3123023 ChemDiv3_010028 CC(C)NC(=S)N1CCN(CC1)c2ccc(nn2)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H19 compound treatment 0.875 0.84252 1.706 1.0 0.96605 2.3775 1.083 1.0486 2.6778 3.9037 0.9841 3031931 ChemDiv3_010029 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)CCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H20 compound treatment 0.188 0.15552 0.3149 0.167 0.13305 0.3275 0.143 0.10863 0.2884 0.5374 0.9986 3123024 ChemDiv3_010030 COC(=O)c1c(N)onc1c2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H21 compound treatment -0.312 -0.34448 -0.6975 -0.286 -0.31995 -0.7874 -0.154 -0.18837 -0.5002 -1.1461 -0.984 3031933 ChemDiv3_010031 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(C)CCC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H22 compound treatment 0.833 0.80052 1.621 0.786 0.75205 1.8508 0.5 0.46563 1.2364 2.7183 0.9872 3123202 ChemDiv3_010032 COc1cc(NC2N(C(=O)c3ccccc23)c4cc(C)ccn4)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H23 mock treatment 0.0 -0.032478 -0.0658 0.316 0.28205 0.6941 0.077 0.042626 0.1132 0.4281 0.6061 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 H24 mock treatment -0.333 -0.36548 -0.7401 -0.125 -0.15895 -0.3912 0.063 0.028626 0.076 -0.6092 -0.7248 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I01 compound treatment -0.056 -0.088478 -0.1792 0.364 0.33005 0.8123 0.643 0.60863 1.616 1.2986 0.7145 3123203 ChemDiv3_010033 CCCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c3ccccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I02 compound treatment 0.6 0.56752 1.1492 0.091 0.057054 0.1404 0.25 0.21563 0.5725 1.0751 0.8324 3031936 ChemDiv3_010034 CCn1c(=O)cc(SCC(=O)NCc2cccs2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I03 compound treatment 0.706 0.67352 1.3638 0.583 0.54905 1.3512 1.636 1.6016 3.2662 3.4533 0.9115 3123204 ChemDiv3_010035 CCn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I04 compound treatment 1.184 1.1515 2.1431 -0.063 -0.096946 -0.2386 0.417 0.38263 1.016 1.6862 0.7074 3031938 ChemDiv3_010036 COc1ccc2oc(=O)c(cc2c1)S(=O)(=O)c3ccc(cc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I05 compound treatment 0.393 0.36052 0.73 0.7 0.66605 1.6392 0.0 -0.034374 -0.0913 1.3152 0.732 3123205 ChemDiv3_010037 CCOc1ccc(CNC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I06 compound treatment 5.429 5.3965 3.5983 6.0 5.9661 4.4594 6.083 6.0486 4.8236 7.437 0.9929 3031940 ChemDiv3_010038 CCC1CCCCN1CCCNC(=O)c2cc3CSCc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I07 compound treatment 4.235 4.2025 3.4057 3.0 2.9661 3.7714 3.833 3.7986 4.3546 6.6578 0.9949 3123206 ChemDiv3_010039 Fc1ccccc1N2CCN(CCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I08 compound treatment 0.4 0.36752 0.7442 0.6 0.56605 1.3931 0.462 0.42763 1.1355 1.8895 0.9714 1469954 ChemDiv3_010040 NCCC1(CC2CC3C1)CC(C2)(C3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I09 compound treatment 0.24 0.20752 0.4202 -0.062 -0.095946 -0.2361 -0.1 -0.13437 -0.3568 -0.0997 -0.1663 3123207 ChemDiv3_010041 CC1Cc2ccccc2N1C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I10 compound treatment 0.688 0.65552 1.3274 0.545 0.51105 1.2577 0.733 0.69863 1.855 2.5635 0.9842 3031944 ChemDiv3_010042 COc1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC4(CC3)OCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I11 compound treatment 1.214 1.1815 2.1704 -0.231 -0.26495 -0.652 0.667 0.63263 1.6798 1.8465 0.6546 3123208 ChemDiv3_010043 O=C(NCCc1ccccc1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I12 compound treatment 0.615 0.58252 1.1796 1.455 1.4211 2.8745 1.273 1.2386 2.9095 4.0204 0.9445 3031945 ChemDiv3_010044 Cn1c(SCC(=O)NCc2ccco2)nnc1c3c[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I13 compound treatment 1.056 1.0235 2.0184 0.545 0.51105 1.2577 0.571 0.53663 1.4249 2.7141 0.979 3123209 ChemDiv3_010045 O=C(NC1CCCC1)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I14 compound treatment 0.118 0.085522 0.1732 0.545 0.51105 1.2577 -0.043 -0.077374 -0.2054 0.7075 0.5501 3031947 ChemDiv3_010046 CCSc1nnc(c2c[nH]c3ccccc23)n1CCOC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I15 compound treatment 1.5 1.4675 2.4005 0.364 0.33005 0.8123 0.818 0.78363 2.0807 3.0562 0.9321 3123210 ChemDiv3_010047 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I16 compound treatment 1.158 1.1255 2.1189 0.4 0.36605 0.9009 1.091 1.0566 2.6884 3.2956 0.9311 3123211 ChemDiv3_010048 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCC5(CC4)OCCO5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I17 compound treatment 0.148 0.11552 0.2339 0.75 0.71605 1.7622 0.313 0.27863 0.7398 1.5796 0.8204 3031949 ChemDiv3_010049 COc1ccc(c2cc3nc(C)c(CCC(=O)NCc4ccc5OCOc5c4)c(C)n3n2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I18 compound treatment 0.923 0.89052 1.8032 0.917 0.88305 2.1732 1.25 1.2156 2.8834 3.9605 0.9813 3123212 ChemDiv3_010050 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)Nc4cnc5ccccc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I19 compound treatment 0.688 0.65552 1.3274 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.8075 0.6024 3030807 ChemDiv3_010051 Cc1nn(c2ccc(C)c(C)c2)c3nc(C)c(CCC(=O)NCC4CCN(C4)C5CCCC5)c(C)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I20 compound treatment 4.214 4.1815 3.4016 3.1 3.0661 3.8082 4.615 4.5806 4.5543 6.7921 0.9927 3030808 ChemDiv3_010052 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I21 compound treatment 0.095 0.062522 0.1266 -0.143 -0.17695 -0.4355 -0.111 -0.14537 -0.386 -0.4012 -0.6737 3030810 ChemDiv3_010053 COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)C(C)C)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I22 compound treatment 0.267 0.23452 0.4749 0.091 0.057054 0.1404 0.4 0.36563 0.9708 0.9158 0.8403 3030811 ChemDiv3_010054 CCC(C)NC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I23 mock treatment -1.294 -1.3265 -2.686 0.462 0.42805 1.0535 0.5 0.46563 1.2364 -0.2288 -0.0729 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 I24 mock treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.3987 0.7394 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J01 compound treatment 0.773 0.74052 1.4995 0.5 0.46605 1.147 1.4 1.3656 3.0455 3.2863 0.9171 3030813 ChemDiv3_010055 CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c4ccc(CC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J02 compound treatment 0.316 0.28352 0.5741 0.833 0.79905 1.9665 0.923 0.88863 2.3595 2.8291 0.9054 3123213 ChemDiv3_010056 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc34)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J03 compound treatment 3.867 3.8345 3.3301 2.818 2.7841 3.7 -0.143 -0.17737 -0.471 3.7869 0.7574 3030815 ChemDiv3_010057 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(Cc4ccccc4)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J04 compound treatment -0.042 -0.074478 -0.1508 1.8 1.7661 3.1516 0.909 0.87463 2.3223 3.0733 0.7845 3123214 ChemDiv3_010058 O=C(CCn1c(=S)oc2ccccc12)N3CCn4c(C3)nc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J05 compound treatment 0.782 0.74952 1.5177 4.0 3.9661 4.0803 5.385 5.3506 4.7088 5.9507 0.9279 3123215 ChemDiv3_010059 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J06 compound treatment 0.9 0.86752 1.7567 0.212 0.17805 0.4382 1.692 1.6576 3.3133 3.1802 0.8423 3030817 ChemDiv3_010060 CCOC(=O)N1CCN(CC(O)c2ccc3N(CCc3c2)C(=O)C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J07 compound treatment 4.571 4.5385 3.4671 4.0 3.9661 4.0803 5.0 4.9656 4.6358 7.034 0.9932 3123216 ChemDiv3_010061 CC1CCCCN1CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J08 compound treatment 0.615 0.58252 1.1796 0.25 0.21605 0.5317 1.154 1.1196 2.7688 2.5866 0.8463 3123217 ChemDiv3_010062 CC(NC(=O)c1ccncc1)C(N2CCN(Cc3ccccc3)CC2)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J09 compound treatment -0.333 -0.36548 -0.7401 -0.154 -0.18795 -0.4625 -0.429 -0.46337 -1.2304 -1.4047 -0.9312 3030820 ChemDiv3_010063 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J10 compound treatment 0.5 0.46752 0.9467 0.083 0.049054 0.1207 -0.067 -0.10137 -0.2692 0.4609 0.4648 3123218 ChemDiv3_010064 COc1ccc(cc1)c2nc(SCC(=O)N)c3c(=O)n(C)c(=O)n(C)c3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J11 compound treatment 0.8 0.76752 1.5542 1.417 1.3831 2.8396 1.0 0.96563 2.564 4.017 0.9728 3030822 ChemDiv3_010065 CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J12 compound treatment -0.286 -0.31848 -0.6449 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.7105 -0.8689 3123219 ChemDiv3_010066 Cc1[nH]c(nc1C(=O)O)c2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J13 compound treatment 0.333 0.30052 0.6085 0.545 0.51105 1.2577 1.353 1.3186 2.9967 2.8076 0.8491 3123220 ChemDiv3_010067 COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J14 compound treatment 1.188 1.1555 2.1468 0.273 0.23905 0.5883 -0.091 -0.12537 -0.3329 1.3869 0.6162 3030825 ChemDiv3_010068 O=C1N(Cc2ccccc2)Cc3ccncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J15 compound treatment 3.368 3.3355 3.2099 2.833 2.7991 3.7061 -0.048 -0.082374 -0.2187 3.8667 0.7879 3030826 ChemDiv3_010069 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J16 compound treatment -0.591 -0.62348 -1.2625 -0.2 -0.23395 -0.5758 -0.167 -0.20137 -0.5347 -1.37 -0.9213 3123221 ChemDiv3_010070 OCc1nccnc1C(=O)Nc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J17 compound treatment 1.143 1.1105 2.1047 1.091 1.0571 2.4928 2.692 2.6576 3.9341 4.9257 0.9638 3123222 ChemDiv3_010071 Clc1ccccc1CNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J18 compound treatment 0.778 0.74552 1.5096 0.145 0.11105 0.2733 1.154 1.1196 2.7688 2.628 0.8302 3030830 ChemDiv3_010072 Clc1ccc(nn1)N2CCN(CC2)C(=O)c3cc4ccccn4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J19 compound treatment 1.533 1.5005 2.4239 1.364 1.3301 2.7892 1.214 1.1796 2.8415 4.6503 0.9976 3123223 ChemDiv3_010073 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)C(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J20 compound treatment 0.143 0.11052 0.2238 0.083 0.049054 0.1207 0.385 0.35063 0.931 0.7364 0.7631 1113344 ChemDiv3_010074 Clc1ccc(cc1)N2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J21 compound treatment 0.5 0.46752 0.9467 0.011 -0.022946 -0.0565 0.4 0.36563 0.9708 1.0745 0.7917 3123224 ChemDiv3_010075 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J22 compound treatment 2.588 2.5555 2.9643 2.4 2.3661 3.5105 1.0 0.96563 2.564 5.2185 0.9918 3030833 ChemDiv3_010076 COc1ccc(Cn2c(CCC(=O)NCc3ccccc3)nc4cccnc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J23 mock treatment 0.267 0.23452 0.4749 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.6281 0.9766 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 J24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K01 compound treatment 3.833 3.8005 3.3226 2.5 2.4661 3.5595 3.0 2.9656 4.0684 6.3223 0.9964 3123225 ChemDiv3_010077 Cn1c(=O)cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K02 compound treatment 0.529 0.49652 1.0054 0.909 0.87505 2.1535 0.667 0.63263 1.6798 2.7937 0.9599 3030888 ChemDiv3_010078 CCn1c(=O)cc(SCC(=O)NC2CCCc3ccccc23)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K03 compound treatment 0.412 0.37952 0.7685 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.671 0.7347 3030889 ChemDiv3_010079 CCn1c(=O)cc(OCC(=O)N2CCCCC2C)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K04 compound treatment 0.167 0.13452 0.2724 0.455 0.42105 1.0362 0.667 0.63263 1.6798 1.7254 0.866 3030890 ChemDiv3_010080 COc1cccc2cc(c(=O)oc12)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K05 compound treatment 0.944 0.91152 1.8458 0.818 0.78405 1.9296 1.077 1.0426 2.6699 3.7212 0.9855 3030892 ChemDiv3_010081 Cn1c(=O)cc(OCCCC(=O)NC2CCCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K06 compound treatment -0.154 -0.18648 -0.3776 -0.167 -0.20095 -0.4945 -0.154 -0.18837 -0.5002 -0.7923 -0.9925 3030893 ChemDiv3_010082 Fc1ccc(cc1)c2cc(COCC(=O)Nc3ccc(F)cc3F)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K07 compound treatment 0.917 0.88452 1.7911 1.0 0.96605 2.3775 0.833 0.79863 2.1205 3.631 0.9935 3030895 ChemDiv3_010083 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N3CCN(C(C)C3)c4cccc(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K08 compound treatment -0.143 -0.17548 -0.3553 -0.273 -0.30695 -0.7554 -0.167 -0.20137 -0.5347 -0.95 -0.9583 3123226 ChemDiv3_010084 O=C1CCCN1CC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K09 compound treatment 0.313 0.28052 0.568 0.429 0.39505 0.9722 0.533 0.49863 1.324 1.6537 0.9515 3030897 ChemDiv3_010085 CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K10 compound treatment 2.176 2.1435 2.7919 0.643 0.60905 1.4989 1.267 1.2326 2.9027 4.1532 0.9665 3123227 ChemDiv3_010086 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K11 compound treatment 0.778 0.74552 1.5096 0.308 0.27405 0.6745 0.154 0.11963 0.3176 1.4444 0.8579 3123228 ChemDiv3_010087 O=C([C@H](N1Cc2ccccc2C1=O)c3ccccc3)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K12 compound treatment 0.533 0.50052 1.0135 0.692 0.65805 1.6195 0.538 0.50363 1.3372 2.2922 0.9829 3030900 ChemDiv3_010088 Cc1cccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K13 compound treatment 1.333 1.3005 2.2724 0.727 0.69305 1.7056 0.933 0.89863 2.3861 3.6743 0.9903 3123229 ChemDiv3_010089 COc1ccccc1NC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K14 compound treatment -0.346 -0.37848 -0.7664 -0.222 -0.25595 -0.6299 -0.562 -0.59637 -1.5835 -1.7204 -0.9207 3030901 ChemDiv3_010090 CCSc1nnc(c2c[nH]c3ccccc23)n1c4cccc(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K15 compound treatment 0.158 0.12552 0.2542 0.071 0.037054 0.0912 0.538 0.50363 1.3372 0.9715 0.7121 3123406 ChemDiv3_010091 CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3c(c(C)nn3c2C)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K16 compound treatment 3.105 3.0725 3.1364 2.545 2.5111 3.5808 2.917 2.8826 4.0341 6.2072 0.9948 3030904 ChemDiv3_010092 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCCN4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K17 compound treatment 1.368 1.3355 2.3006 1.273 1.2391 2.6976 1.231 1.1966 2.8614 4.5378 0.996 3123407 ChemDiv3_010093 COc1ccc(c2cc3nc(C)c(CCC(=O)NC(C)c4cccs4)c(C)n3n2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K18 compound treatment 3.154 3.1215 3.1507 2.75 2.7161 3.6718 1.75 1.7156 3.3604 5.879 0.998 3123408 ChemDiv3_010094 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4CCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K19 compound treatment 0.929 0.89652 1.8154 0.75 0.71605 1.7622 0.917 0.88263 2.3436 3.4186 0.9913 3030907 ChemDiv3_010095 Cc1nn(c2ccccc2)c3nc(cc(C)c13)C(=O)NN4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K20 compound treatment 0.733 0.70052 1.4185 2.364 2.3301 3.4923 1.417 1.3826 3.0627 4.6035 0.9478 3123409 ChemDiv3_010096 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K21 compound treatment 1.0 0.96752 1.9592 0.917 0.88305 2.1732 0.667 0.63263 1.6798 3.3557 0.9946 3030909 ChemDiv3_010097 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4N(CCc4c3)C(=O)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K22 compound treatment 2.933 2.9005 3.0836 2.692 2.6581 3.6469 2.286 2.2516 3.7231 6.0354 0.9967 3123410 ChemDiv3_010098 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4CCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K23 mock treatment -0.05 -0.082478 -0.167 0.5 0.46605 1.147 -0.071 -0.10537 -0.2798 0.4042 0.339 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 K24 mock treatment 0.063 0.030522 0.0618 0.231 0.19705 0.485 0.286 0.25163 0.6681 0.7014 0.8472 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L01 compound treatment 0.895 0.86252 1.7465 1.071 1.0371 2.4682 -0.167 -0.20137 -0.5347 2.1247 0.692 3123411 ChemDiv3_010099 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L02 compound treatment 1.143 1.1105 2.1047 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 1.1142 0.5285 3030911 ChemDiv3_010100 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc4C3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L03 compound treatment 1.077 1.0445 2.0398 1.417 1.3831 2.8396 2.9 2.8656 4.0269 5.142 0.9642 3123412 ChemDiv3_010101 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)Cc4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L04 compound treatment 0.357 0.32452 0.6571 0.182 0.14805 0.3644 0.455 0.42063 1.1169 1.2346 0.9172 3030913 ChemDiv3_010102 CC(=O)OCC(=O)c1ccc2N(CCc2c1)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L05 compound treatment 0.25 0.21752 0.4405 0.455 0.42105 1.0362 0.636 0.60163 1.5975 1.7749 0.9081 3123413 ChemDiv3_010103 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(CC=C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L06 compound treatment 0.333 0.30052 0.6085 0.333 0.29905 0.736 0.769 0.73463 1.9506 1.9024 0.876 3030974 ChemDiv3_010104 CC1CCCCN1S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L07 compound treatment 1.438 1.4055 2.3548 1.917 1.8831 3.232 1.583 1.5486 3.2198 5.0845 0.9904 3123414 ChemDiv3_010105 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(Cc4ccco4)C5CCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L08 compound treatment 0.556 0.52352 1.0601 0.714 0.68005 1.6736 1.857 1.8226 3.4425 3.5659 0.8978 3123415 ChemDiv3_010106 COc1ccc(cc1OC)C(=O)NC(C)C(N2CCN(CC2)c3ccccc3F)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L09 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.444 -0.8223 3030976 ChemDiv3_010107 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L10 compound treatment 1.35 1.3175 2.2862 0.786 0.75205 1.8508 0.5 0.46563 1.2364 3.1023 0.9723 3123416 ChemDiv3_010108 CCOC(=O)C(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L11 compound treatment 1.053 1.0205 2.0153 1.619 1.5851 3.0145 1.5 1.4656 3.1436 4.7189 0.9833 3030977 ChemDiv3_010109 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L12 compound treatment -0.158 -0.19048 -0.3857 0.278 0.24405 0.6006 0.067 0.032626 0.0866 0.1741 0.2421 3123417 ChemDiv3_010110 O=C1N(Cc2ccccc2)C(Nc3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L13 compound treatment 0.765 0.73252 1.4833 0.538 0.50405 1.2405 -0.308 -0.34237 -0.9091 1.0477 0.4903 3123418 ChemDiv3_010111 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L14 compound treatment -0.071 -0.10348 -0.2095 0.077 0.043054 0.106 0.091 0.056626 0.1504 0.027 0.0969 3030979 ChemDiv3_010112 Cc1cc(NC2N(C3CCCCC3)C(=O)c4cccnc24)ccc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L15 compound treatment 4.0 3.9675 3.3585 4.167 4.1331 4.1216 3.273 3.2386 4.173 6.7279 0.9954 3123419 ChemDiv3_010113 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCCN4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L16 compound treatment 0.059 0.026522 0.0537 1.167 1.1331 2.5822 0.455 0.42063 1.1169 2.1666 0.77 3030982 ChemDiv3_010114 CCc1ccc(cc1)N2C(=O)c3ccncc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L17 compound treatment 0.955 0.92252 1.868 1.25 1.2161 2.6734 1.417 1.3826 3.0627 4.3903 0.9813 3123420 ChemDiv3_010115 CCCN(CCC)C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L18 compound treatment 1.133 1.1005 2.0951 1.214 1.1801 2.6346 1.533 1.4986 3.1745 4.5635 0.9863 3030984 ChemDiv3_010116 Cc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L19 compound treatment 0.4 0.36752 0.7442 0.769 0.73505 1.809 0.5 0.46563 1.2364 2.1879 0.9455 3123421 ChemDiv3_010117 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L20 compound treatment 1.056 1.0235 2.0184 1.214 1.1801 2.6346 0.929 0.89463 2.3754 4.0579 0.9942 3123422 ChemDiv3_010118 COc1ccc(NC2N(C(=O)c3ccccc23)c4ccc(Cl)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L21 compound treatment -0.056 -0.088478 -0.1792 -0.143 -0.17695 -0.4355 -0.071 -0.10537 -0.2798 -0.5164 -0.9428 3030986 ChemDiv3_010119 CCCNS(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L22 compound treatment 0.762 0.72952 1.4772 3.286 3.2521 3.8727 0.714 0.67963 1.8046 4.1306 0.9137 3123423 ChemDiv3_010120 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L23 mock treatment -0.4 -0.43248 -0.8757 -0.048 -0.081946 -0.2017 -0.071 -0.10537 -0.2798 -0.7836 -0.8325 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 L24 mock treatment 0.684 0.65152 1.3193 -0.474 -0.50795 -1.2501 0.267 0.23263 0.6177 0.3966 0.2066 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M01 compound treatment 0.211 0.17852 0.3615 -0.091 -0.12495 -0.3075 -0.143 -0.17737 -0.471 -0.2407 -0.3601 3030988 ChemDiv3_010121 CCc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M02 compound treatment 0.882 0.84952 1.7202 0.8 0.76605 1.8853 0.167 0.13263 0.3522 2.285 0.8869 3123424 ChemDiv3_010122 CCn1c(=O)cc(SCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M03 compound treatment 4.778 4.7455 3.5018 3.917 3.8831 4.0589 3.917 3.8826 4.3787 6.8932 0.9959 3030991 ChemDiv3_010123 CCn1c(=O)cc(OCC(=O)NCCCN2CCOCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M04 compound treatment 1.308 1.2755 2.2518 1.0 0.96605 2.3775 0.727 0.69263 1.8391 3.7345 0.9944 3123425 ChemDiv3_010124 COc1ccc(OC)c(c1)S(=O)(=O)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M05 compound treatment -0.036 -0.068478 -0.1387 0.375 0.34105 0.8393 0.261 0.22663 0.6017 0.752 0.7216 3123426 ChemDiv3_010125 Cn1c(=O)cc(OCCCC(=O)N2CCCCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M06 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.917 0.88263 2.3436 1.6796 0.6903 3031061 ChemDiv3_010126 Fc1ccc(cc1)c2cc(COCC(=O)NCC3CCCO3)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M07 compound treatment 1.533 1.5005 2.4239 0.8 0.76605 1.8853 1.182 1.1476 2.8032 4.1064 0.9876 3031062 ChemDiv3_010127 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc3ccc(cc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M08 compound treatment 0.067 0.034522 0.0699 -0.091 -0.12495 -0.3075 -0.154 -0.18837 -0.5002 -0.426 -0.7204 3031063 ChemDiv3_010128 O=C1CCCN1CCC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M09 compound treatment 1.0 0.96752 1.9592 0.417 0.38305 0.9427 0.5 0.46563 1.2364 2.3892 0.9553 3031064 ChemDiv3_010129 CCCN(C(=O)C1CCCN1S(=O)(=O)c2cccc3nsnc23)c4ccc(cc4)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M10 compound treatment 1.067 1.0345 2.0296 0.273 0.23905 0.5883 0.933 0.89863 2.3861 2.8891 0.9064 3031066 ChemDiv3_010130 COc1cccc(c1)c2cc([nH]n2)C(=O)NC3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M11 compound treatment 0.55 0.51752 1.0479 0.5 0.46605 1.147 0.4 0.36563 0.9708 1.8277 0.9977 3031067 ChemDiv3_010131 Fc1cccc(NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M12 compound treatment 0.857 0.82452 1.6696 0.75 0.71605 1.7622 2.364 2.3296 3.7672 4.1563 0.9274 3123427 ChemDiv3_010132 COC(=O)c1ccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M13 compound treatment 0.235 0.20252 0.4101 0.545 0.51105 1.2577 0.786 0.75163 1.9957 2.1152 0.8834 3031069 ChemDiv3_010133 Fc1ccc(CNC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M14 compound treatment -0.187 -0.21948 -0.4444 0.3 0.26605 0.6548 0.176 0.14163 0.3761 0.3386 0.3864 3123428 ChemDiv3_010134 COC(=O)C(C)Sc1nnc(c2c[nH]c3ccccc23)n1c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M15 compound treatment 0.421 0.38852 0.7867 0.417 0.38305 0.9427 0.462 0.42763 1.1355 1.654 0.989 3123429 ChemDiv3_010135 CN(C(=O)CCc1c(C)nc2c(c(C)nn2c1C)c3ccc(F)cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M16 compound treatment 0.78 0.74752 1.5137 0.3 0.26605 0.6548 0.25 0.21563 0.5725 1.5825 0.9065 3031072 ChemDiv3_010136 CN(C(=O)c1cc2c(Cl)nc3ccccc3c2s1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M17 compound treatment -0.464 -0.49648 -1.0053 -0.067 -0.10095 -0.2484 -0.143 -0.17737 -0.471 -0.9958 -0.8753 3123430 ChemDiv3_010137 COc1ccc(c2cc3nc(C)c(CCC(=O)Nc4ccccc4C(=O)N)c(C)n3n2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M18 compound treatment 4.476 4.4435 3.4504 4.091 4.0571 4.1031 4.833 4.7986 4.6016 7.0178 0.9933 3031073 ChemDiv3_010138 CCN1CCCC1CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M19 compound treatment 1.063 1.0305 2.0256 0.5 0.46605 1.147 0.714 0.67963 1.8046 2.8735 0.9756 3123431 ChemDiv3_010139 CCOC(=O)C1=C(CN2CCc3ccccc23)NC(=O)NC1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M20 compound treatment 1.2 1.1675 2.1578 2.091 2.0571 3.3414 1.286 1.2516 2.9241 4.8631 0.9851 3031076 ChemDiv3_010140 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M21 compound treatment 0.846 0.81352 1.6473 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.686 0.9875 3123432 ChemDiv3_010141 COc1ccccc1NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M22 compound treatment 0.429 0.39652 0.8029 2.083 2.0491 3.3366 1.786 1.7516 3.3886 4.3464 0.9012 3120367 ChemDiv3_010142 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCN(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M23 mock treatment 0.357 0.32452 0.6571 -0.083 -0.11695 -0.2878 0.067 0.032626 0.0866 0.2632 0.3643 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 M24 mock treatment -0.143 -0.17548 -0.3553 0.083 0.049054 0.1207 0.364 0.32963 0.8752 0.3699 0.3884 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N01 compound treatment 0.882 0.84952 1.7202 0.091 0.057054 0.1404 1.333 1.2986 2.9754 2.7921 0.8117 3031078 ChemDiv3_010143 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N02 compound treatment 0.375 0.34252 0.6936 0.167 0.13305 0.3275 0.364 0.32963 0.8752 1.0948 0.9408 3120368 ChemDiv3_010144 FC(F)(F)c1nc2ccccc2n(CC(=O)NCc3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N03 compound treatment 3.333 3.3005 3.2006 2.071 2.0371 3.3294 -0.118 -0.15237 -0.4046 3.5365 0.7628 3031080 ChemDiv3_010145 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCc4ccsc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N04 compound treatment 2.043 2.0105 2.7273 3.364 3.3301 3.8983 2.364 2.3296 3.7672 6.0003 0.9888 3030865 ChemDiv3_010146 S=C(NCc1ccccc1)N2CCn3c(C2)nc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N05 compound treatment 0.757 0.72452 1.4671 2.9 2.8661 3.7329 1.231 1.1966 2.8614 4.6543 0.9447 3030868 ChemDiv3_010147 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCc4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N06 compound treatment 1.875 1.8425 2.6382 3.467 3.4331 3.9308 5.75 5.7156 4.7714 6.5474 0.9741 3030932 ChemDiv3_010148 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N07 compound treatment 2.842 2.8095 3.054 3.0 2.9661 3.7714 3.059 3.0246 4.0921 6.3032 0.993 3030934 ChemDiv3_010149 CCCCN(Cc1ccco1)C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N08 compound treatment 0.429 0.39652 0.8029 0.231 0.19705 0.485 1.083 1.0486 2.6778 2.2896 0.8069 3030937 ChemDiv3_010150 COc1ccc(cc1)N2CCN(CC2)C(C(C)NC(=O)c3ccccc3OC)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N09 compound treatment 0.467 0.43452 0.8799 -0.023 -0.056946 -0.1401 0.615 0.58063 1.5417 1.3172 0.7397 3030939 ChemDiv3_010151 CC1CCCN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N10 compound treatment 0.0 -0.032478 -0.0658 -0.13 -0.16395 -0.4035 -0.323 -0.35737 -0.9489 -0.8188 -0.7924 3030941 ChemDiv3_010152 CCOC(=O)C(C)(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N11 compound treatment 0.25 0.21752 0.4405 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.1507 -0.1988 3030943 ChemDiv3_010153 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N12 compound treatment -0.071 -0.10348 -0.2095 -0.077 -0.11095 -0.273 -0.091 -0.12537 -0.3329 -0.4708 -0.9833 3120369 ChemDiv3_010154 CCN(CC)S(=O)(=O)c1ccc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N13 compound treatment 1.389 1.3565 2.3172 0.545 0.51105 1.2577 1.533 1.4986 3.1745 3.8967 0.9443 3120370 ChemDiv3_010155 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N14 compound treatment 1.063 1.0305 2.0256 0.417 0.38305 0.9427 0.417 0.38263 1.016 2.3003 0.9372 1681444 ChemDiv3_010156 Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N15 compound treatment 0.0 -0.032478 -0.0658 0.214 0.18005 0.4431 0.235 0.20063 0.5327 0.5254 0.7549 3120371 ChemDiv3_010157 CN(C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N16 compound treatment 0.083 0.050522 0.1023 0.273 0.23905 0.5883 0.6 0.56563 1.5019 1.2658 0.7832 1027433 ChemDiv3_010158 OC(=O)c1ccnc(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N17 compound treatment 0.333 0.30052 0.6085 0.455 0.42105 1.0362 0.846 0.81163 2.1551 2.1938 0.8891 3030950 ChemDiv3_010159 COC(CNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N18 compound treatment 1.824 1.7915 2.6092 1.333 1.2991 2.7587 2.083 2.0486 3.5991 5.1771 0.9895 3120372 ChemDiv3_010160 CC1CCN(CC1)c2cc(C)c3c(O)cccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N19 compound treatment 0.333 0.30052 0.6085 0.083 0.049054 0.1207 0.529 0.49463 1.3134 1.1793 0.8119 3031012 ChemDiv3_010161 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)/C=C/c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N20 compound treatment 0.214 0.18152 0.3676 0.182 0.14805 0.3644 0.357 0.32263 0.8567 0.9172 0.9164 3031014 ChemDiv3_010162 CCOC(=O)c1ccc(NC2CCCc3c2[nH]c4ccc(C)cc34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N21 compound treatment 0.533 0.50052 1.0135 0.462 0.42805 1.0535 0.846 0.81163 2.1551 2.4376 0.9361 3031016 ChemDiv3_010163 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCC3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N22 compound treatment 0.938 0.90552 1.8336 2.571 2.5371 3.5928 0.85 0.81563 2.1657 4.3833 0.9574 3031018 ChemDiv3_010164 CCn1c(C)c(C2=CCN(CC2)S(=O)(=O)c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N23 mock treatment 0.067 0.034522 0.0699 -0.333 -0.36695 -0.9031 0.067 0.032626 0.0866 -0.431 -0.4737 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 N24 mock treatment 0.071 0.038522 0.078 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.1653 -0.5542 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O01 compound treatment 0.733 0.70052 1.4185 0.273 0.23905 0.5883 -0.059 -0.093374 -0.2479 1.0155 0.6528 3031020 ChemDiv3_010165 CC(CCc1ccccc1)NC(=O)COc2cc(=O)n(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O02 compound treatment 0.292 0.25952 0.5255 -0.111 -0.14495 -0.3567 0.0 -0.034374 -0.0913 0.0448 0.0698 3031023 ChemDiv3_010166 CCn1c(=O)cc(SCC(=O)NC2CCCC2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O03 compound treatment -0.727 -0.75948 -1.5379 -0.062 -0.095946 -0.2361 -0.357 -0.39137 -1.0392 -1.6242 -0.8681 3120373 ChemDiv3_010167 CCN(CC)C(=O)COc1cc(=O)n(CC)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O04 compound treatment 3.211 3.1785 3.167 2.273 2.2391 3.4445 2.846 2.8116 4.0036 6.1286 0.9952 3120374 ChemDiv3_010168 CCN(CC)c1ccc2cc(c(=O)oc2c1)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O05 compound treatment 0.742 0.70952 1.4367 1.0 0.96605 2.3775 1.083 1.0486 2.6778 3.7482 0.9714 3031029 ChemDiv3_010169 Cn1c(=O)cc(OCCCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O06 compound treatment 0.462 0.42952 0.8698 -0.077 -0.11095 -0.273 0.071 0.036626 0.0973 0.4007 0.437 3120375 ChemDiv3_010170 Fc1ccc(cc1)c2cc(COCC(=O)NCc3cccs3)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O07 compound treatment 2.462 2.4295 2.9155 1.667 1.6331 3.0525 2.667 2.6326 3.9223 5.7101 0.991 3120376 ChemDiv3_010171 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC3CCCC(C)C3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O08 compound treatment -0.25 -0.28248 -0.572 -0.25 -0.28395 -0.6988 -0.154 -0.18837 -0.5002 -1.0225 -0.9905 3031033 ChemDiv3_010172 Cc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O09 compound treatment 2.25 2.2175 2.8257 3.083 3.0491 3.8021 3.462 3.4276 4.2388 6.2738 0.987 3120377 ChemDiv3_010173 CN(Cc1ccco1)C(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O10 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0166 0.0696 3031082 ChemDiv3_010174 COc1cccc(c1)c2cc([nH]n2)C(=O)N3CCN(CC3)c4cc(C)ccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O11 compound treatment 0.941 0.90852 1.8397 1.0 0.96605 2.3775 0.143 0.10863 0.2884 2.6013 0.8614 3031084 ChemDiv3_010175 O=C([C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)N4CCN(CC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O12 compound treatment 0.389 0.35652 0.7219 0.286 0.25205 0.6203 0.067 0.032626 0.0866 0.825 0.8631 3031086 ChemDiv3_010176 CCC(Sc1nnc(c2c[nH]c3ccccc23)n1C)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O13 compound treatment 0.313 0.28052 0.568 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.3563 0.6017 3031088 ChemDiv3_010177 O=C(NCc1ccco1)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O14 compound treatment 0.35 0.31752 0.643 0.462 0.42805 1.0535 0.75 0.71563 1.9002 2.0765 0.9165 3031089 ChemDiv3_010178 CN(C1CCCCC1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O15 compound treatment 0.074 0.041522 0.0841 -0.2 -0.23395 -0.5758 -0.118 -0.15237 -0.4046 -0.5175 -0.7302 3031092 ChemDiv3_010179 COc1ccc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccc(Cl)cc4)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O16 compound treatment 0.95 0.91752 1.8579 0.364 0.33005 0.8123 0.583 0.54863 1.4567 2.3827 0.9543 3120378 ChemDiv3_010180 Clc1nc2ccccc2c3sc(cc13)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O17 compound treatment 1.0 0.96752 1.9592 1.0 0.96605 2.3775 1.083 1.0486 2.6778 4.0498 0.9921 3031095 ChemDiv3_010181 CN(C(=O)CCc1c(C)nc2ncnn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O18 compound treatment 3.385 3.3525 3.2144 3.455 3.4211 3.9271 3.538 3.5036 4.2639 6.5849 0.9934 3120379 ChemDiv3_010182 COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O19 compound treatment 1.0 0.96752 1.9592 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.866 0.9963 3031097 ChemDiv3_010183 CCOC(=O)C1=C(CNc2cccnc2)NC(=O)NC1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O20 compound treatment -0.333 -0.36548 -0.7401 -0.105 -0.13895 -0.342 0.045 0.010626 0.0282 -0.6084 -0.7458 3120380 ChemDiv3_010184 Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O21 compound treatment 2.5 2.4675 2.9305 2.154 2.1201 3.3783 2.538 2.5036 3.8591 5.8704 0.9938 3120381 ChemDiv3_010185 CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O22 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.083 0.048626 0.1291 0.1915 0.628 3031100 ChemDiv3_010186 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCN(Cc5ccccc5)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O23 mock treatment -0.125 -0.15748 -0.3189 0.154 0.12005 0.2955 -0.133 -0.16737 -0.4444 -0.2701 -0.4345 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 O24 mock treatment -0.389 -0.42148 -0.8535 -0.25 -0.28395 -0.6988 -0.333 -0.36737 -0.9755 -1.4594 -0.9911 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P01 compound treatment 0.889 0.85652 1.7344 0.286 0.25205 0.6203 0.083 0.048626 0.1291 1.434 0.7766 3120382 ChemDiv3_010187 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P02 compound treatment -0.333 -0.36548 -0.7401 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.6575 -0.8152 3120383 ChemDiv3_010188 O=S(=O)(N1CCn2c(C1)nc3ccccc23)c4ccc(cc4)C5CCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P03 compound treatment 0.4 0.36752 0.7442 0.8 0.76605 1.8853 0.643 0.60863 1.616 2.4512 0.9456 3031256 ChemDiv3_010189 CC(C)NC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P04 compound treatment 2.176 2.1435 2.7919 1.25 1.2161 2.6734 1.364 1.3296 3.0083 4.8922 0.9988 3031258 ChemDiv3_010190 CC1CCC(CC1)NC(=O)c2oc(=O)c3ccccc3c2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P05 compound treatment 0.773 0.74052 1.4995 1.0 0.96605 2.3775 1.364 1.3296 3.0083 3.9752 0.9655 3031260 ChemDiv3_010191 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P06 compound treatment 0.286 0.25352 0.5134 0.286 0.25205 0.6203 0.375 0.34063 0.9044 1.1767 0.9717 3031261 ChemDiv3_010192 CCC(=O)NC(C)C(N1CCOCC1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P07 compound treatment -0.056 -0.088478 -0.1792 0.467 0.43305 1.0658 0.429 0.39463 1.0478 1.1168 0.7419 3031263 ChemDiv3_010193 CCOc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P08 compound treatment -0.583 -0.61548 -1.2463 -0.111 -0.14495 -0.3567 -0.222 -0.25637 -0.6807 -1.3185 -0.9005 3031266 ChemDiv3_010194 CC(NS(=O)(=O)c1ccc(Cl)cc1)C(N2CCN(C)CC2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P09 compound treatment 0.059 0.026522 0.0537 -1.053 -1.0869 -2.675 0.143 0.10863 0.2884 -1.3469 -0.5005 3120384 ChemDiv3_010195 CCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P10 compound treatment 4.9 4.8675 3.5213 4.294 4.2601 4.1514 4.846 4.8116 4.6044 7.0882 0.9942 3031270 ChemDiv3_010196 CC1CCN(CC1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P11 compound treatment 1.269 1.2365 2.2188 1.6 1.5661 2.9991 2.0 1.9656 3.5441 5.0587 0.9831 3120385 ChemDiv3_010197 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4ccc(F)c(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P12 compound treatment 0.3 0.26752 0.5417 0.105 0.071054 0.1749 -0.062 -0.096374 -0.2559 0.266 0.4262 3031337 ChemDiv3_010198 Clc1cccc(c1)C(=O)OC2N(Cc3ccccc3)C(=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P13 compound treatment 2.588 2.5555 2.9643 1.308 1.2741 2.7336 1.0 0.96563 2.564 4.77 0.9982 3031339 ChemDiv3_010199 CN(C1CCCCC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P14 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.273 0.23863 0.6336 0.6724 0.9066 3031340 ChemDiv3_010200 OC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccncc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P15 compound treatment 0.75 0.71752 1.4529 0.947 0.91305 2.2471 0.875 0.84063 2.2321 3.4249 0.9829 3031342 ChemDiv3_010201 CC(C)CCNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P16 compound treatment -0.187 -0.21948 -0.4444 0.583 0.54905 1.3512 0.364 0.32963 0.8752 1.0289 0.616 3031345 ChemDiv3_010202 COc1ccc(CNC(=O)OCc2nccnc2C(=O)Nc3ccc(Br)cn3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P17 compound treatment 2.208 2.1755 2.8067 2.214 2.1801 3.4122 2.909 2.8746 4.0307 5.9176 0.9895 3031346 ChemDiv3_010203 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCC(=CC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P18 compound treatment -0.067 -0.099478 -0.2014 -0.357 -0.39095 -0.9621 -0.25 -0.28437 -0.7551 -1.1077 -0.8937 3031348 ChemDiv3_010204 CN(Cc1ccccc1)c2cc(C)c3ccc(O)cc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P19 compound treatment 0.938 0.90552 1.8336 0.615 0.58105 1.43 1.385 1.3506 3.0301 3.6337 0.9513 3120386 ChemDiv3_010205 Cc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P20 compound treatment 0.385 0.35252 0.7138 0.19 0.15605 0.3841 -0.045 -0.079374 -0.2108 0.5122 0.6115 3120387 ChemDiv3_010206 CCOC(=O)c1ccc(NC2CCCc3c2n(C)c4ccc(C)cc34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.2477 -0.8277 3031355 ChemDiv3_010207 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3cccc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P22 compound treatment 1.381 1.3485 2.3109 0.938 0.90405 2.2249 0.176 0.14163 0.3761 2.8359 0.878 3120388 ChemDiv3_010208 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P23 mock treatment -0.444 -0.47648 -0.9648 0.176 0.14205 0.3496 -0.6 -0.63437 -1.6844 -1.3277 -0.6731 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2029 P24 mock treatment -0.1 -0.13248 -0.2683 -0.118 -0.15195 -0.3739 0.2 0.16563 0.4398 -0.1169 -0.1836 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A01 compound treatment -0.471 -0.50348 -1.0195 -0.364 -0.39795 -0.9794 -0.429 -0.46337 -1.2304 -1.8644 -0.9948 3031756 ChemDiv3_010209 COc1ccc(Cl)cc1NC(=O)c2cnn(c2C3CCNCC3)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A02 compound treatment 2.733 2.7005 3.0168 1.636 1.6021 3.0281 1.714 1.6796 3.3314 5.4134 0.9989 3120389 ChemDiv3_010210 Cc1ccc(Cl)cc1N2CCN(CCCNC(=O)c3cc4c(C)nc5ccccc5c4o3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A03 compound treatment 2.944 2.9115 3.0871 0.917 0.88305 2.1732 2.462 2.4276 3.82 5.2425 0.9761 3031821 ChemDiv3_010211 Cc1cccc(NC(=O)c2cnn(c2C3CCN(CC3)C(=O)OC(C)(C)C)c4ccc(F)cc4)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A04 compound treatment 1.098 1.0655 2.0608 1.353 1.3191 2.7784 0.167 0.13263 0.3522 2.9973 0.862 3120390 ChemDiv3_010212 COc1ccc(cc1)C2SC[C@@H]3N2C(=S)N(C3=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A05 compound treatment -0.25 -0.28248 -0.572 0.625 0.59105 1.4546 1.0 0.96563 2.564 1.9899 0.6627 3031824 ChemDiv3_010213 O=C(CCc1nc2cccnc2n1c3ccccc3)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A06 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 1.167 1.1326 2.7849 3.853 0.9845 3120391 ChemDiv3_010214 COC(=O)c1cc(=O)n(C2CCCCC2)/c(=N/C3CCCCC3)/s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A07 compound treatment 1.412 1.3795 2.335 0.231 0.19705 0.485 0.6 0.56563 1.5019 2.4952 0.8853 3031828 ChemDiv3_010215 COC(CN(C)C(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A08 compound treatment 1.125 1.0925 2.0873 0.667 0.63305 1.558 0.571 0.53663 1.4249 2.9273 0.986 3120392 ChemDiv3_010216 Fc1ccc(cc1)C2SC[C@@H]3N2C(=O)N(C3=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A09 compound treatment 1.143 1.1105 2.1047 0.636 0.60205 1.4817 0.923 0.88863 2.3595 3.4328 0.9831 3120393 ChemDiv3_010217 CN(C(=O)CSc1c2CCCCc2nc3cc(Cl)ccc13)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A10 compound treatment -0.5 -0.53248 -1.0782 0.167 0.13305 0.3275 0.059 0.024626 0.0654 -0.3957 -0.3506 3031834 ChemDiv3_010218 FC(F)(F)c1ccccc1C(=O)Nc2cccc(c2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A11 compound treatment 0.571 0.53852 1.0905 0.417 0.38305 0.9427 0.333 0.29863 0.7929 1.6317 0.9918 3120394 ChemDiv3_010219 Cc1ccc2oc(=O)c3cnn(CC(=O)NCC4(CCCC4)c5ccccc5)c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A12 compound treatment 1.077 1.0445 2.0398 1.583 1.5491 2.9851 2.091 2.0566 3.6043 4.9821 0.9759 3031837 ChemDiv3_010220 O=C(Nc1ccc(cc1)c2cn3cccnc3n2)/C=C\c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A13 compound treatment 1.6 1.5675 2.4699 0.667 0.63305 1.558 0.882 0.84763 2.2507 3.6249 0.9832 3120565 ChemDiv3_010221 CC(C)CNc1cc(Cl)c2noc3-c4ccccc4C(=O)c1c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A14 compound treatment 3.4 3.3675 3.2183 2.091 2.0571 3.3414 1.733 1.6986 3.3468 5.7195 0.9998 3031840 ChemDiv3_010222 C(c1ccccc1)n2cc3c(nnc3c4ccccc24)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A15 compound treatment -0.136 -0.16848 -0.3412 0.385 0.35105 0.864 0.25 0.21563 0.5725 0.6324 0.5796 3120566 ChemDiv3_010223 CC1(OC(=O)C[n+]2ccccc21)/C(=N/c3ccc(Cl)cc3)/C(=O)Nc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A16 compound treatment 1.538 1.5055 2.4275 1.059 1.0251 2.4533 2.455 2.4206 3.8163 5.0213 0.9759 3120567 ChemDiv3_010224 Cc1ccc2nc(NC(=O)C3CCCN(C3)S(=O)(=O)c4ccc5n(C)c(=O)oc5c4)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A17 compound treatment -0.231 -0.26348 -0.5335 -0.091 -0.12495 -0.3075 0.188 0.15363 0.4079 -0.2501 -0.3385 3031907 ChemDiv3_010225 Cc1cc(on1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A18 compound treatment 0.895 0.86252 1.7465 0.364 0.33005 0.8123 0.077 0.042626 0.1132 1.5427 0.7995 3031909 ChemDiv3_010226 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCCC3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A19 compound treatment 0.733 0.70052 1.4185 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.8453 0.5924 3120568 ChemDiv3_010227 Cc1noc(C(=O)N2CCN(CC2)c3cc(Cl)ccc3C)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A20 compound treatment 0.333 0.30052 0.6085 0.333 0.29905 0.736 0.222 0.18763 0.4982 1.0639 0.9877 3120569 ChemDiv3_010228 COc1ccccc1C2=NOC(C2)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A21 compound treatment 0.846 0.81352 1.6473 0.833 0.79905 1.9665 0.714 0.67963 1.8046 3.1283 0.9974 3031914 ChemDiv3_010229 CCN(C(=O)c1cc2c(C)nc3ccccc3c2o1)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A22 compound treatment -0.238 -0.27048 -0.5477 -0.077 -0.11095 -0.273 -0.111 -0.14537 -0.386 -0.6967 -0.9629 3120570 ChemDiv3_010230 CC(C)NC(=O)C1CC(=NO1)c2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A23 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.077 0.042626 0.1132 0.1801 0.9843 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 A24 mock treatment 0.308 0.27552 0.5579 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.8417 0.9743 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B01 compound treatment -0.368 -0.40048 -0.8109 0.0 -0.033946 -0.0835 0.462 0.42763 1.1355 0.1391 0.0995 3031918 ChemDiv3_010231 COc1cc(Br)cc2cc3c(=O)n(nc3oc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B02 compound treatment 0.409 0.37652 0.7624 0.091 0.057054 0.1404 0.182 0.14763 0.392 0.7476 0.8605 3120571 ChemDiv3_010232 CCOC(=O)c1ccccc1NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B03 compound treatment 0.563 0.53052 1.0743 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 0.1912 0.1514 3120572 ChemDiv3_010233 CCC(C(=O)OC)n1cnc2n(Cc3ccccc3F)nnc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B04 compound treatment 0.227 0.19452 0.3939 0.462 0.42805 1.0535 0.4 0.36563 0.9708 1.3961 0.9397 3030788 ChemDiv3_010234 C1CCN(C1)c2nc3c(nnn3c4ccccc24)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B05 compound treatment 1.192 1.1595 2.1505 0.167 0.13305 0.3275 0.929 0.89463 2.3754 2.8021 0.87 3120573 ChemDiv3_010235 CCC(C(=O)OC)n1cnc2n(nnc2c1=O)c3cccc(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B06 compound treatment 0.45 0.41752 0.8455 1.2 1.1661 2.6192 0.929 0.89463 2.3754 3.3718 0.9274 3120574 ChemDiv3_010236 Fc1ccc(Cn2cc(c(=O)c3cc(F)ccc23)S(=O)(=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B07 compound treatment 1.75 1.7175 2.5655 2.0 1.9661 3.2856 2.067 2.0326 3.5887 5.4501 0.9908 3030792 ChemDiv3_010237 COc1ccc(CCC(=O)Nc2n[nH]c3nc4cc(OC)ccc4cc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B08 compound treatment -0.067 -0.099478 -0.2014 -0.1 -0.13395 -0.3296 -0.154 -0.18837 -0.5002 -0.5954 -0.9421 3120575 ChemDiv3_010238 Cc1nc2c3ccccc3n4c(CCCC(=O)NCCc5ccc(Cl)cc5)nnc4n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B09 compound treatment 0.533 0.50052 1.0135 0.462 0.42805 1.0535 0.462 0.42763 1.1355 1.8489 0.9989 3120576 ChemDiv3_010239 CN(CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B10 compound treatment -0.235 -0.26748 -0.5416 -0.077 -0.11095 -0.273 -0.75 -0.78437 -2.0827 -1.6728 -0.7711 3030798 ChemDiv3_010240 CCOCC(=O)Nc1c(oc2ccccc12)C(=O)Nc3cccc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B11 compound treatment -0.214 -0.24648 -0.4991 -0.4 -0.43395 -1.068 -0.214 -0.24837 -0.6595 -1.2855 -0.9517 3030799 ChemDiv3_010241 Cc1ncoc1C(=O)NCc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B12 compound treatment -0.071 -0.10348 -0.2095 0.231 0.19705 0.485 -0.167 -0.20137 -0.5347 -0.1497 -0.1991 3120577 ChemDiv3_010242 CCc1ccc(NC(=O)c2cnn3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B13 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 1.125 1.0906 2.7323 3.5641 0.97 3120578 ChemDiv3_010243 CCCSc1nnc(Cn2c(=O)sc3ccccc23)n1CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B14 compound treatment 0.105 0.072522 0.1469 0.455 0.42105 1.0362 0.182 0.14763 0.392 0.9094 0.8137 3030805 ChemDiv3_010244 O=C(NCCc1ccsc1)c2cnn3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B15 compound treatment 0.7 0.66752 1.3517 0.231 0.19705 0.485 -0.231 -0.26537 -0.7046 0.6536 0.4086 3120579 ChemDiv3_010245 COc1ccc(cc1)c2cc(N)n(n2)S(=O)(=O)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B16 compound treatment 1.474 1.4415 2.3816 1.0 0.96605 2.3775 0.462 0.42763 1.1355 3.4032 0.9582 3030869 ChemDiv3_010246 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)NC(C)CC)c(=O)n(Cc4ccccc4)c(=O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B17 compound treatment 2.25 2.2175 2.8257 1.75 1.7161 3.1154 3.0 2.9656 4.0684 5.779 0.9876 3120580 ChemDiv3_010247 OC(=O)CSc1c2CCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B18 compound treatment 0.211 0.17852 0.3615 0.375 0.34105 0.8393 -1.0 -1.0344 -2.7465 -0.8924 -0.3083 3030873 ChemDiv3_010248 CC(C)NC(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B19 compound treatment 4.75 4.7175 3.4972 2.9 2.8661 3.7329 4.25 4.2156 4.4676 6.7537 0.9944 3120581 ChemDiv3_010249 COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCc4ccccc4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B20 compound treatment -0.2 -0.23248 -0.4708 0.545 0.51105 1.2577 0.333 0.29863 0.7929 0.9122 0.5849 3120582 ChemDiv3_010250 CCOC(=O)N1CCC(CC1)NC(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B21 compound treatment -0.625 -0.65748 -1.3313 0.083 0.049054 0.1207 0.083 0.048626 0.1291 -0.6244 -0.4649 3030877 ChemDiv3_010251 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B22 compound treatment 0.933 0.90052 1.8235 0.867 0.83305 2.0502 0.75 0.71563 1.9002 3.3335 0.9988 3120583 ChemDiv3_010252 O=C(NCc1ccccc1)c2ccc3SCCN(Cc4ccccc4)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B23 mock treatment -0.067 -0.099478 -0.2014 0.467 0.43305 1.0658 0.231 0.19663 0.5221 0.8004 0.665 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 B24 mock treatment -0.133 -0.16548 -0.3351 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.5132 -0.8873 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C01 compound treatment 1.933 1.9005 2.67 1.818 1.7841 3.1644 1.267 1.2326 2.9027 5.0444 0.9976 3030880 ChemDiv3_010253 Nc1cccnc1NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C02 compound treatment 0.05 0.017522 0.0355 0.231 0.19705 0.485 0.333 0.29863 0.7929 0.7583 0.8152 3120584 ChemDiv3_010254 Fc1ccc(Cn2c(=O)cc([nH]c2=O)N3CCc4ccccc4C3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C03 compound treatment -0.118 -0.15048 -0.3047 -0.5 -0.53395 -1.3141 -0.235 -0.26937 -0.7153 -1.3476 -0.8826 3030886 ChemDiv3_010255 CCOC(=O)N1CCC(CC1)c2nc(C)sc2C(=O)NCc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C04 compound treatment 0.7 0.66752 1.3517 0.5 0.46605 1.147 0.5 0.46563 1.2364 2.1564 0.9977 3030954 ChemDiv3_010256 COC(=O)c1cc(=O)n(C)/c(=N/c2ccc(F)cc2)/s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C05 compound treatment 1.278 1.2455 2.2265 3.0 2.9661 3.7714 1.333 1.2986 2.9754 5.1808 0.9785 3120585 ChemDiv3_010257 O=C(CCc1nc2cccnc2n1c3ccccc3)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C06 compound treatment 0.769 0.73652 1.4914 0.583 0.54905 1.3512 0.833 0.79863 2.1205 2.8655 0.9802 3030958 ChemDiv3_010258 C=CCN1C(CC(=O)Nc2ccccc2)C(=O)N(C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C07 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.286 0.25163 0.6681 0.7727 0.7757 3120586 ChemDiv3_010259 CN1CC(=O)N=C1NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C08 compound treatment -0.037 -0.069478 -0.1407 1.263 1.2291 2.6872 0.545 0.51063 1.3558 2.253 0.7477 3120587 ChemDiv3_010260 COC(=O)c1ccc(NC(=O)CC2N(C3CCCC3)C(=O)N(C2=O)c4ccc(F)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C09 compound treatment 0.933 0.90052 1.8235 1.313 1.2791 2.7387 1.154 1.1196 2.7688 4.2325 0.9843 3030965 ChemDiv3_010261 COc1ccc(CCNC(=O)CSc2c3CCCCc3nc4cc(Cl)ccc24)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C10 compound treatment 0.0 -0.032478 -0.0658 1.529 1.4951 2.9397 -0.077 -0.11137 -0.2957 1.4885 0.5037 3120588 ChemDiv3_010262 O=C(CSCc1ccccc1)Nc2cccc(c2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C11 compound treatment 1.438 1.4055 2.3548 2.769 2.7351 3.6797 0.533 0.49863 1.324 4.2484 0.9307 3120589 ChemDiv3_010263 Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN4CCN(Cc5ccccc5)CC4)c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C12 compound treatment 0.632 0.59952 1.214 -0.235 -0.26895 -0.6619 0.067 0.032626 0.0866 0.3688 0.2662 3030968 ChemDiv3_010264 O=C(Cc1ccccc1)Nc2ccc(cc2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C13 compound treatment 0.133 0.10052 0.2036 0.182 0.14805 0.3644 0.067 0.032626 0.0866 0.3779 0.8865 3120590 ChemDiv3_010265 CC(C)Nc1cc(Br)c2noc3-c4ccccc4C(=O)c1c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C14 compound treatment 0.412 0.37952 0.7685 0.417 0.38305 0.9427 0.583 0.54863 1.4567 1.829 0.9638 3120591 ChemDiv3_010266 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)N3CCn4c3nc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C15 compound treatment -0.355 -0.38748 -0.7846 -0.538 -0.57195 -1.4076 -0.333 -0.36737 -0.9755 -1.8289 -0.9709 3031039 ChemDiv3_010267 O=C(Nc1ccccc1)C2N(C(=O)C[n+]3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C16 compound treatment 2.9 2.8675 3.073 0.909 0.87505 2.1535 1.077 1.0426 2.6699 4.559 0.9899 3120755 ChemDiv3_010268 Cn1c(=O)n(C)c2ccc(cc2c1=O)S(=O)(=O)NCCC(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C17 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.25 0.21563 0.5725 0.3737 0.6299 3031045 ChemDiv3_010269 Cc1cc(on1)C(=O)NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C18 compound treatment 0.923 0.89052 1.8032 0.667 0.63305 1.558 1.154 1.1196 2.7688 3.5392 0.9688 3120756 ChemDiv3_010270 COc1ccc(cc1)C2=NOC(C2)C(=O)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C19 compound treatment 0.733 0.70052 1.4185 0.643 0.60905 1.4989 1.0 0.96563 2.564 3.1647 0.9615 3120757 ChemDiv3_010271 CC(C)c1ccc(cc1)N(CC(=O)N2CCCC2)S(=O)(=O)c3c(C)nn(C)c3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C20 compound treatment 1.0 0.96752 1.9592 0.917 0.88305 2.1732 0.846 0.81163 2.1551 3.6301 0.9989 3031051 ChemDiv3_010272 Fc1ccc(cc1)C2=NOC(C2)C(=O)Nc3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C21 compound treatment 0.529 0.49652 1.0054 1.143 1.1091 2.5546 0.923 0.88863 2.3595 3.4176 0.9441 3032301 ChemDiv3_010273 CCOc1ccc(CCNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C22 compound treatment 0.0 -0.032478 -0.0658 -0.062 -0.095946 -0.2361 1.214 1.1796 2.8415 1.4662 0.5141 3032302 ChemDiv3_010274 Fc1ccccc1C2=NOC(C2)C(=O)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C23 mock treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 -0.222 -0.25637 -0.6807 -0.384 -0.5576 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 C24 mock treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.143 0.10863 0.2884 0.5535 0.6978 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D01 compound treatment -0.25 -0.28248 -0.572 0.167 0.13305 0.3275 -0.375 -0.40937 -1.087 -0.7688 -0.6048 3032303 ChemDiv3_010275 CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c3ccc(SC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D02 compound treatment 0.438 0.40552 0.8212 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.6632 0.9921 3032304 ChemDiv3_010276 Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D03 compound treatment -0.294 -0.32648 -0.6611 0.059 0.025054 0.0617 0.067 0.032626 0.0866 -0.2961 -0.4422 3032305 ChemDiv3_010277 Clc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc45)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D04 compound treatment 0.667 0.63452 1.2849 1.818 1.7841 3.1644 0.545 0.51063 1.3558 3.3516 0.9121 3120758 ChemDiv3_010278 NS(=O)(=O)c1ccc(CCNc2nc3c(nnn3c4ccccc24)c5ccc(Cl)cc5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D05 compound treatment 1.692 1.6595 2.5297 2.385 2.3511 3.503 2.364 2.3296 3.7672 5.6579 0.987 3032306 ChemDiv3_010279 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D06 compound treatment -0.125 -0.15748 -0.3189 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 -0.3802 -0.9175 3032307 ChemDiv3_010280 CSc1nc(nc2Oc3ccccc3Cc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D07 compound treatment 1.588 1.5555 2.4619 2.462 2.4281 3.5412 2.615 2.5806 3.8973 5.716 0.9833 3120759 ChemDiv3_010281 Clc1c2CCCc2nc3cc(ccc13)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D08 compound treatment -0.391 -0.42348 -0.8575 -0.409 -0.44295 -1.0901 -0.211 -0.24537 -0.6515 -1.5006 -0.9793 3120760 ChemDiv3_010282 Cc1nc2c3ccccc3n4c(CCCC(=O)NCc5ccc(C)cc5)nnc4n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D09 compound treatment -0.053 -0.085478 -0.1731 0.25 0.21605 0.5317 -0.353 -0.38737 -1.0286 -0.3868 -0.3304 3032308 ChemDiv3_010283 CC1CCCCC1NC(=O)Cn2ncc3c(=O)oc4ccccc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D10 compound treatment 0.083 0.050522 0.1023 0.353 0.31905 0.7852 -0.056 -0.090374 -0.24 0.3739 0.4518 3120761 ChemDiv3_010284 COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D11 compound treatment 1.588 1.5555 2.4619 0.733 0.69905 1.7204 1.125 1.0906 2.7323 3.9921 0.9832 3032309 ChemDiv3_010285 Cc1ncoc1C(=O)NCCC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D12 compound treatment 0.68 0.64752 1.3112 0.188 0.15405 0.3791 0.286 0.25163 0.6681 1.3617 0.896 3120762 ChemDiv3_010286 CCOC(=O)N1CCN(CC1)C(=O)c2cnn3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D13 compound treatment -0.1 -0.13248 -0.2683 0.563 0.52905 1.302 -0.45 -0.48437 -1.2861 -0.1457 -0.0788 3120763 ChemDiv3_010287 CSc1nnc(Cn2c(=O)sc3ccccc23)n1c4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D14 compound treatment 2.737 2.7045 3.0182 1.923 1.8891 3.236 2.083 2.0486 3.5991 5.6888 0.9973 3032310 ChemDiv3_010288 O=C(NCC1CCN(C1)C2CCCC2)c3cnn4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D15 compound treatment 0.833 0.80052 1.621 1.0 0.96605 2.3775 0.833 0.79863 2.1205 3.5328 0.9884 3120764 ChemDiv3_010289 CCOC(=O)N1CCC(CC1)Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D16 compound treatment -0.267 -0.29948 -0.6064 0.077 0.043054 0.106 0.182 0.14763 0.392 -0.0626 -0.0858 3032311 ChemDiv3_010290 Cc1nc2c3ccccc3n(CC(=O)c4ccc(Br)cc4)c(=O)n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D17 compound treatment 0.778 0.74552 1.5096 2.769 2.7351 3.6797 1.636 1.6016 3.2662 4.8818 0.9486 3120765 ChemDiv3_010291 CC1CC(C)CN(CCCNC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D18 compound treatment 1.063 1.0305 2.0256 1.6 1.5661 2.9991 1.235 1.2006 2.8661 4.5557 0.9868 3120766 ChemDiv3_010292 CN(C(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D19 compound treatment 0.889 0.85652 1.7344 2.923 2.8891 3.7419 3.417 3.3826 4.2236 5.6002 0.9487 3032312 ChemDiv3_010293 COc1ccc2[nH]c3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D20 compound treatment 0.636 0.60352 1.2221 3.0 2.9661 3.7714 1.133 1.0986 2.7425 4.4664 0.9265 3120767 ChemDiv3_010294 CN(Cc1ccccc1)C(=O)C2CCCN2S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D21 compound treatment 0.158 0.12552 0.2542 -0.312 -0.34595 -0.8514 -0.222 -0.25637 -0.6807 -0.7378 -0.6592 3120768 ChemDiv3_010295 Cn1cccc1Cc2nnc(SCC(=O)NC3CCCCC3)n2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D22 compound treatment 1.435 1.4025 2.3525 0.588 0.55405 1.3636 0.056 0.021626 0.0574 2.1786 0.801 3032313 ChemDiv3_010296 O=C(NC1CC1)c2ccc3SCCN(Cc4ccccc4)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D23 mock treatment -0.053 -0.085478 -0.1731 -0.235 -0.26895 -0.6619 0.0 -0.034374 -0.0913 -0.5348 -0.7748 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 D24 mock treatment -0.048 -0.080478 -0.163 0.133 0.099054 0.2438 -0.071 -0.10537 -0.2798 -0.1149 -0.2834 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E01 compound treatment 0.235 0.20252 0.4101 0.25 0.21605 0.5317 -0.429 -0.46337 -1.2304 -0.1666 -0.1189 3120769 ChemDiv3_010297 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)O)c(C)nc23)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E02 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3032314 ChemDiv3_010298 CC1CN(CC(C)O1)c2cc(=O)n(c3ccc(Cl)cc3)c(=O)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E03 compound treatment 1.917 1.8845 2.6613 1.667 1.6331 3.0525 1.846 1.8116 3.4344 5.2817 0.9947 3120770 ChemDiv3_010299 CCOC(=O)c1cnn(c1C2CCN(CC2)C(=O)OC(C)(C)C)c3ccc(cc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E04 compound treatment 1.917 1.8845 2.6613 0.9 0.86605 2.1314 0.727 0.69263 1.8391 3.8289 0.9884 3120771 ChemDiv3_010300 COc1ccc(NC(=O)CC2N(C(C)C)C(=O)N(C2=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E05 compound treatment 0.923 0.89052 1.8032 0.583 0.54905 1.3512 0.933 0.89863 2.3861 3.1988 0.9747 3032315 ChemDiv3_010301 O=C(CCc1nc2cccnc2n1c3ccccc3)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E06 compound treatment 0.529 0.49652 1.0054 -0.333 -0.36695 -0.9031 0.286 0.25163 0.6681 0.4448 0.2951 3120772 ChemDiv3_010302 CCOC(=O)c1ccc(NC(=O)CC2N(Cc3cccs3)C(=O)N(C2=O)c4ccc(F)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E07 compound treatment 2.357 2.3245 2.8723 1.4 1.3661 2.8236 1.833 1.7986 3.4246 5.2657 0.996 3032316 ChemDiv3_010303 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E08 compound treatment 0.688 0.65552 1.3274 0.727 0.69305 1.7056 0.368 0.33363 0.8859 2.2626 0.9687 3120773 ChemDiv3_010304 CCOc1ccc(cc1)c2cc(CCCC(=O)Nc3ccc(CC)cc3)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E09 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.1781 -0.3311 3032317 ChemDiv3_010305 CN(Cc1ccccc1)C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E10 compound treatment 0.0 -0.032478 -0.0658 0.75 0.71605 1.7622 0.824 0.78963 2.0966 2.19 0.7994 3120774 ChemDiv3_010306 Cc1ccc(cc1NC(=O)CC(C)(C)C)c2cn3cccnc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E11 compound treatment -0.286 -0.31848 -0.6449 -0.308 -0.34195 -0.8415 -0.286 -0.32037 -0.8507 -1.3493 -0.9927 3120775 ChemDiv3_010307 Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cccnc4)c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E12 compound treatment -0.286 -0.31848 -0.6449 -0.583 -0.61695 -1.5183 -0.417 -0.45137 -1.1985 -1.9409 -0.9519 3032318 ChemDiv3_010308 Cc1c(nc2ncccn12)c3cccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E13 compound treatment 0.222 0.18952 0.3838 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.2386 0.5783 3120776 ChemDiv3_010309 CC(C)CNc1cc(NCCO)c2C(=O)c3ccccc3-c4onc1c42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E14 compound treatment 0.333 0.30052 0.6085 0.273 0.23905 0.5883 0.154 0.11963 0.3176 0.8744 0.9672 3120777 ChemDiv3_010310 COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E15 compound treatment 0.652 0.61952 1.2545 0.667 0.63305 1.558 0.077 0.042626 0.1132 1.6891 0.8431 3032319 ChemDiv3_010311 Cc1cccc(C)c1/N=C/2\Oc3ccccc3NC2(C)c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E16 compound treatment 1.971 1.9385 2.6902 0.9 0.86605 2.1314 1.182 1.1476 2.8032 4.4022 0.9934 3120778 ChemDiv3_010312 CC1CCCN(C1)C(=O)CCNS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E17 compound treatment -0.148 -0.18048 -0.3655 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.5492 -0.8835 3032320 ChemDiv3_010313 Cc1cc(on1)C(=O)NC(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E18 compound treatment -0.048 -0.080478 -0.163 -0.471 -0.50495 -1.2427 0.0 -0.034374 -0.0913 -0.8643 -0.6877 3032321 ChemDiv3_010314 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E19 compound treatment 6.0 5.9675 3.6701 1.545 1.5111 2.9533 4.538 4.5036 4.5369 6.4434 0.9852 3120779 ChemDiv3_010315 O=C(Nc1ccc(Cc2ccncc2)cc1)c3cc4ccccn4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E20 compound treatment 0.267 0.23452 0.4749 -0.091 -0.12495 -0.3075 0.286 0.25163 0.6681 0.4824 0.551 3120780 ChemDiv3_010316 Fc1ccc(cc1)C2=NOC(C2)C(=O)NCC3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E21 compound treatment 0.643 0.61052 1.2363 0.455 0.42105 1.0362 1.077 1.0426 2.6699 2.8535 0.9148 3032322 ChemDiv3_010317 CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E22 compound treatment 0.875 0.84252 1.706 0.636 0.60205 1.4817 1.067 1.0326 2.6566 3.3742 0.9675 3120781 ChemDiv3_010318 CN(C(=O)C1CC(=NO1)c2ccccc2F)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E23 mock treatment 0.071 0.038522 0.078 0.231 0.19705 0.485 0.067 0.032626 0.0866 0.375 0.7519 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 E24 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.1893 0.9797 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F01 compound treatment 0.176 0.14352 0.2906 0.364 0.33005 0.8123 0.941 0.90663 2.4073 2.0266 0.7925 3120961 ChemDiv3_010319 CCc1ccc(NC(=O)Cn2cc(c(=O)c3ccccc23)S(=O)(=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F02 compound treatment 0.8 0.76752 1.5542 0.818 0.78405 1.9296 0.545 0.51063 1.3558 2.7941 0.9893 3032323 ChemDiv3_010320 CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F03 compound treatment 0.526 0.49352 0.9993 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.9309 0.8545 3120962 ChemDiv3_010321 Clc1ccc(Cn2nnc3c(=O)n(CC(=O)NC4CCCCC4)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F04 compound treatment 0.167 0.13452 0.2724 0.333 0.29905 0.736 0.154 0.11963 0.3176 0.7656 0.9043 3032324 ChemDiv3_010322 CC(=O)NCCNc1nc2c(nnn2c3ccccc13)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F05 compound treatment 2.957 2.9245 3.0912 1.917 1.8831 3.232 3.286 3.2516 4.1777 6.0627 0.9906 3120963 ChemDiv3_010323 COc1cccc(c1)n2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F06 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 -0.143 -0.17737 -0.471 -0.2572 -0.5313 3120964 ChemDiv3_010324 O=C(CSc1nc(nc2Oc3ccccc3Cc12)c4ccccc4)Nc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F07 compound treatment 2.769 2.7365 3.0293 0.8 0.76605 1.8853 0.667 0.63263 1.6798 3.8073 0.9654 3032325 ChemDiv3_010325 CCN(CC)S(=O)(=O)c1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F08 compound treatment 2.286 2.2535 2.8417 1.833 1.7991 3.1749 1.136 1.1016 2.7463 5.0592 0.998 3120965 ChemDiv3_010326 OC(=O)CCCc1nnc2n3nc(nc3c4ccccc4n12)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F09 compound treatment 1.067 1.0345 2.0296 0.923 0.88905 2.188 1.5 1.4656 3.1436 4.25 0.9805 3120966 ChemDiv3_010327 CC(C)N(C1CCCCC1)C(=O)Cn2ncc3c(=O)oc4ccccc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F10 compound treatment -0.25 -0.28248 -0.572 -0.647 -0.68095 -1.6758 -0.071 -0.10537 -0.2798 -1.4593 -0.814 3032326 ChemDiv3_010328 Cc1cccc(OCC(=O)Nc2c(oc3ccccc23)C(=O)Nc4cccc(F)c4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F11 compound treatment 0.313 0.28052 0.568 -0.733 -0.76695 -1.8875 -0.167 -0.20137 -0.5347 -1.0705 -0.5241 3120967 ChemDiv3_010329 Cc1ncoc1C(=O)Nc2ccccc2F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F12 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2172 -0.9189 3032327 ChemDiv3_010330 O=C(N1CCc2ccccc12)c3cnn4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F13 compound treatment 0.056 0.023522 0.0476 0.545 0.51105 1.2577 1.0 0.96563 2.564 2.234 0.7821 3120968 ChemDiv3_010331 Clc1cccc(c1)n2c(Cn3c(=O)sc4ccccc34)nnc2SCc5ccccn5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F14 compound treatment 0.933 0.90052 1.8235 0.455 0.42105 1.0362 0.364 0.32963 0.8752 2.1564 0.9488 3120969 ChemDiv3_010332 CCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F15 compound treatment 0.778 0.74552 1.5096 0.357 0.32305 0.795 0.091 0.056626 0.1504 1.4174 0.8275 3032328 ChemDiv3_010333 CCC(C)NC(=O)c1ccc2c(Cl)c3CCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F16 compound treatment 1.353 1.3205 2.2886 1.357 1.3231 2.7824 1.077 1.0426 2.6699 4.4692 0.9967 3120970 ChemDiv3_010334 COc1ccccc1NC(=O)Cn2c(=O)n3nc(C)nc3c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F17 compound treatment -0.32 -0.35248 -0.7137 0.818 0.78405 1.9296 1.154 1.1196 2.7688 2.3005 0.6669 3032329 ChemDiv3_010335 CCN(C(=O)c1ccc2c(SCC(=O)O)c3CCCc3nc2c1)c4cc(Cl)ccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F18 compound treatment 0.682 0.64952 1.3152 0.4 0.36605 0.9009 0.6 0.56563 1.5019 2.1466 0.9801 3120971 ChemDiv3_010336 COC(CNC(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F19 compound treatment 1.143 1.1105 2.1047 1.364 1.3301 2.7892 1.231 1.1966 2.8614 4.4775 0.9914 3120972 ChemDiv3_010337 COc1ccc2[nH]c3c(=O)n(CC(=O)NC4CCCCCC4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F20 compound treatment -0.077 -0.10948 -0.2217 -0.364 -0.39795 -0.9794 -0.4 -0.43437 -1.1534 -1.3593 -0.8889 3032330 ChemDiv3_010338 CN(C)/C=C/c1onc(C)c1S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F21 compound treatment 1.714 1.6815 2.5434 2.923 2.8891 3.7419 0.8 0.76563 2.0329 4.8026 0.9682 3120973 ChemDiv3_010339 Cn1cccc1Cc2nnc(SCC(=O)NCc3ccco3)n2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F22 compound treatment -0.187 -0.21948 -0.4444 0.2 0.16605 0.4087 0.643 0.60863 1.616 0.9124 0.5289 3032331 ChemDiv3_010340 CC(C)CCNC(=O)c1ccc2SCCN(Cc3ccccc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F23 mock treatment 0.267 0.23452 0.4749 0.286 0.25205 0.6203 -0.167 -0.20137 -0.5347 0.3236 0.3418 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 F24 mock treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0799 0.2528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G01 compound treatment 1.267 1.2345 2.2171 0.636 0.60205 1.4817 -0.056 -0.090374 -0.24 1.9969 0.7459 3120974 ChemDiv3_010341 CN(Cc1ccccc1)C(=O)CCc2nc3cccnc3n2Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G02 compound treatment 0.071 0.038522 0.078 -0.091 -0.12495 -0.3075 0.364 0.32963 0.8752 0.3728 0.4005 3120975 ChemDiv3_010342 Clc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCN(CC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G03 compound treatment 0.067 0.034522 0.0699 0.083 0.049054 0.1207 0.333 0.29863 0.7929 0.5679 0.7053 3032332 ChemDiv3_010343 NCc1ccc2cc[nH]c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G04 compound treatment 1.071 1.0385 2.0337 0.455 0.42105 1.0362 0.583 0.54863 1.4567 2.6135 0.9652 3120976 ChemDiv3_010344 CCNC(=O)CC1N(CCOC)C(=O)N(C1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G05 compound treatment -0.014 -0.046478 -0.0941 1.091 1.0571 2.4928 1.25 1.2156 2.8834 3.0496 0.7999 3032333 ChemDiv3_010345 O=C(CCc1nc2cccnc2n1c3ccccc3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G06 compound treatment 0.412 0.37952 0.7685 0.615 0.58105 1.43 0.5 0.46563 1.2364 1.9831 0.9718 3120977 ChemDiv3_010346 COC(=O)c1cc(=O)n(CCc2ccccc2)/c(=N/CCc3ccccc3)/s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G07 compound treatment 3.0 2.9675 3.1046 2.5 2.4661 3.5595 2.357 2.3226 3.7633 6.0203 0.9969 3032334 ChemDiv3_010347 CN1CCN(CCNC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G08 compound treatment 0.75 0.71752 1.4529 0.667 0.63305 1.558 0.929 0.89463 2.3754 3.1098 0.9746 3032480 ChemDiv3_010348 CCOc1ccc(cc1)c2cc(CCCC(=O)NCCc3ccccc3)no2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G09 compound treatment 1.824 1.7915 2.6092 0.769 0.73505 1.809 0.714 0.67963 1.8046 3.5927 0.9838 3032481 ChemDiv3_010349 CC1CCCCN1C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G10 compound treatment 0.529 0.49652 1.0054 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.4796 0.4734 3032483 ChemDiv3_010350 CCCC(CCC)C(=O)Nc1cc(ccc1C)c2cn3cccnc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G11 compound treatment 0.0 -0.032478 -0.0658 0.214 0.18005 0.4431 -0.176 -0.21037 -0.5586 -0.1046 -0.1461 3032484 ChemDiv3_010351 CCCN(CCC)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G12 compound treatment 0.471 0.43852 0.888 0.786 0.75205 1.8508 0.538 0.50363 1.3372 2.3533 0.9606 3032486 ChemDiv3_010352 Clc1ccc(NC(=O)Nc2cccc(c2)c3cn4cccnc4n3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G13 compound treatment -1.187 -1.2195 -2.4694 -1.167 -1.2009 -2.9556 -1.263 -1.2974 -3.4448 -5.121 -0.9911 3032542 ChemDiv3_010353 CN1C(C(=O)Nc2ccccc2)c3cccc[n+]3CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G14 compound treatment 1.0 0.96752 1.9592 0.714 0.68005 1.6736 0.636 0.60163 1.5975 3.0197 0.996 3032543 ChemDiv3_010354 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)Nc3nc4ccc(Cl)cc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G15 compound treatment 0.6 0.56752 1.1492 1.154 1.1201 2.5673 0.818 0.78363 2.0807 3.347 0.9566 3032545 ChemDiv3_010355 C/C(=C\C(=N\c1ccccc1O)\c2ccccn2)/c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G16 compound treatment 3.143 3.1105 3.1475 0.75 0.71605 1.7622 2.727 2.6926 3.9503 5.1154 0.9562 3032546 ChemDiv3_010356 Cc1ccnc(NC(=O)CCNS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G17 compound treatment -0.056 -0.088478 -0.1792 0.636 0.60205 1.4817 0.667 0.63263 1.6798 1.7218 0.7663 3032549 ChemDiv3_010357 COc1ccc(CCNC(=O)c2cc(C)no2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G18 compound treatment -0.118 -0.15048 -0.3047 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.0576 -0.1347 3032550 ChemDiv3_010358 CCCNC(=O)C1CC(=NO1)c2ccc(OC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G19 compound treatment 2.846 2.8135 3.0553 2.25 2.2161 3.432 2.25 2.2156 3.7021 5.8829 0.997 3032552 ChemDiv3_010359 Clc1ccccc1CNC(=O)c2cc3ccccn3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G20 compound treatment -0.542 -0.57448 -1.1633 0.25 0.21605 0.5317 -0.667 -0.70137 -1.8623 -1.4398 -0.6373 3120978 ChemDiv3_010360 CC1CCCC(C)N1C(=O)C2CC(=NO2)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G21 compound treatment 0.529 0.49652 1.0054 0.846 0.81205 1.9985 0.769 0.73463 1.9506 2.8605 0.9637 3032553 ChemDiv3_010361 Cc1nc2ccccc2c3oc(cc13)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G22 compound treatment 0.111 0.078522 0.159 0.071 0.037054 0.0912 0.077 0.042626 0.1132 0.2098 0.9739 3120979 ChemDiv3_010362 Fc1ccccc1C2=NOC(C2)C(=O)NCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G23 mock treatment 0.2 0.16752 0.3392 0.533 0.49905 1.2282 -0.071 -0.10537 -0.2798 0.7434 0.5699 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 G24 mock treatment 0.25 0.21752 0.4405 -0.067 -0.10095 -0.2484 0.143 0.10863 0.2884 0.2774 0.4765 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H01 compound treatment 0.852 0.81952 1.6595 0.067 0.033054 0.0813 -0.235 -0.26937 -0.7153 0.5921 0.3273 3120980 ChemDiv3_010363 Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H02 compound treatment 1.308 1.2755 2.2518 2.385 2.3511 3.503 1.615 1.5806 3.248 5.1978 0.9842 3032556 ChemDiv3_010364 CCc1nn2c(=O)cc(COc3ccc(/C=C\4/C(=N)N5C=CSC5=NC4=O)cc3OC)nc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H03 compound treatment 1.059 1.0265 2.0215 2.846 2.8121 3.7114 1.0 0.96563 2.564 4.7902 0.9691 3120981 ChemDiv3_010365 COC(=O)Cn1cnc2n(Cc3ccc(Cl)cc3)nnc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H04 compound treatment 0.188 0.15552 0.3149 -0.077 -0.11095 -0.273 0.364 0.32963 0.8752 0.5295 0.5462 3120982 ChemDiv3_010366 CNc1nc2c(nnn2c3ccccc13)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H05 compound treatment 0.459 0.42652 0.8637 0.786 0.75205 1.8508 0.727 0.69263 1.8391 2.629 0.9566 3032558 ChemDiv3_010367 COc1ccc(cc1)n2nnc3c(=O)n(Cc4cccc(c4)C(F)(F)F)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H06 compound treatment 2.938 2.9055 3.0852 1.667 1.6331 3.0525 2.706 2.6716 3.9406 5.8187 0.9926 3120983 ChemDiv3_010368 CCOc1cccc2Cc3c(SCC(=O)N(CC)CC)nc(nc3Oc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H07 compound treatment 0.773 0.74052 1.4995 1.938 1.9041 3.2458 3.154 3.1196 4.1289 5.1235 0.9381 3032561 ChemDiv3_010369 Cc1ccc2cc3c(N)nn(C(=O)c4ccccc4F)c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H08 compound treatment -0.095 -0.12748 -0.2581 3.643 3.6091 3.9835 1.353 1.3186 2.9967 3.881 0.7775 3120984 ChemDiv3_010370 O=C(NCc1ccccc1)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H09 compound treatment 0.0 -0.032478 -0.0658 0.125 0.091054 0.2241 -0.216 -0.25037 -0.6648 -0.2924 -0.415 3120985 ChemDiv3_010371 COC(CNC(=O)Cn1ncc2c(=O)oc3ccccc3c12)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H10 compound treatment 0.6 0.56752 1.1492 0.111 0.077054 0.1896 -0.222 -0.25637 -0.6807 0.3799 0.2816 3032563 ChemDiv3_010372 Fc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H11 compound treatment 0.071 0.038522 0.078 -0.3 -0.33395 -0.8219 0.0 -0.034374 -0.0913 -0.4822 -0.5805 3120986 ChemDiv3_010373 Cc1ncoc1C(=O)Nc2ccccc2C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H12 compound treatment 0.1 0.067522 0.1367 0.063 0.029054 0.0715 0.286 0.25163 0.6681 0.506 0.7379 3032565 ChemDiv3_010374 O=C(N1CCCc2ccccc12)c3cnn4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H13 compound treatment -0.35 -0.38248 -0.7745 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.4301 -0.5451 3120987 ChemDiv3_010375 CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc23)n1c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H14 compound treatment 0.316 0.28352 0.5741 1.385 1.3511 2.8094 0.5 0.46563 1.2364 2.6673 0.8542 3120988 ChemDiv3_010376 CCOC(=O)c1cnn(CCOC(=O)c2ccc(C)cc2)c1NC(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H15 compound treatment 2.235 2.2025 2.819 1.75 1.7161 3.1154 1.667 1.6326 3.2925 5.3271 0.998 3032567 ChemDiv3_010377 CCc1ccc(NC(=O)c2ccc3c(Cl)c4CCCc4nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H16 compound treatment -0.15 -0.18248 -0.3695 -0.231 -0.26495 -0.652 -0.455 -0.48937 -1.2994 -1.34 -0.8933 3121170 ChemDiv3_010378 Brc1ccc(cc1)C(=O)Cn2c(=O)n3nc(nc3c4ccccc24)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H17 compound treatment 0.514 0.48152 0.975 0.462 0.42805 1.0535 1.083 1.0486 2.6778 2.7172 0.8943 3032569 ChemDiv3_010379 CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3CCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H18 compound treatment 0.824 0.79152 1.6028 2.625 2.5911 3.6174 1.25 1.2156 2.8834 4.6786 0.9556 3121171 ChemDiv3_010380 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)Nc4ccc(Oc5ccccc5)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H19 compound treatment 0.0 -0.032478 -0.0658 0.75 0.71605 1.7622 1.353 1.3186 2.9967 2.7096 0.7793 3121172 ChemDiv3_010381 COc1ccc2[nH]c3c(=O)n(CC(=O)N(C)Cc4ccccc4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H20 compound treatment 0.115 0.082522 0.1671 0.813 0.77905 1.9173 -0.091 -0.12537 -0.3329 1.0112 0.5177 3032571 ChemDiv3_010382 CCC(C)NC(=O)C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H21 compound treatment -0.095 -0.12748 -0.2581 -0.571 -0.60495 -1.4888 0.059 0.024626 0.0654 -0.9708 -0.6419 3032607 ChemDiv3_010383 Cc1ccc(cc1)n2c(Cc3cccn3C)nnc2SCC(=O)N4CCN(CC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H22 compound treatment 0.478 0.44552 0.9022 0.353 0.31905 0.7852 -0.222 -0.25637 -0.6807 0.5812 0.4223 3032608 ChemDiv3_010384 O=C(NCCc1ccccc1)c2ccc3SCCN(Cc4ccccc4)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H23 mock treatment -0.462 -0.49448 -1.0013 -0.059 -0.092946 -0.2287 0.125 0.090626 0.2406 -0.5712 -0.5415 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 H24 mock treatment 0.577 0.54452 1.1026 -0.176 -0.20995 -0.5167 0.071 0.036626 0.0973 0.3944 0.3229 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I01 compound treatment 0.625 0.59252 1.1998 0.4 0.36605 0.9009 0.5 0.46563 1.2364 1.9266 0.991 3032609 ChemDiv3_010385 O=C(CCc1nc2cccnc2n1Cc3ccccc3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I02 compound treatment 0.313 0.28052 0.568 -0.235 -0.26895 -0.6619 0.313 0.27863 0.7398 0.373 0.3261 3032611 ChemDiv3_010386 Brc1ccc(cc1)n2c(=O)cc(NCc3ccco3)[nH]c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I03 compound treatment 0.053 0.020522 0.0416 -0.3 -0.33395 -0.8219 0.133 0.098626 0.2619 -0.2993 -0.3466 1060194 ChemDiv3_010387 Cc1cccc(c1)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I04 compound treatment 0.0 -0.032478 -0.0658 0.75 0.71605 1.7622 0.692 0.65763 1.7462 1.9876 0.8009 3032613 ChemDiv3_010388 COC(=O)c1ccc(/N=c/2\sc(cc(=O)n2Cc3ccccc3)C(=O)OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I05 compound treatment 1.059 1.0265 2.0215 1.455 1.4211 2.8745 0.75 0.71563 1.9002 3.9237 0.9822 3032614 ChemDiv3_010389 CN(Cc1ccccc1)C(=O)CCc2nc3cccnc3n2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I06 compound treatment 0.842 0.80952 1.6392 1.0 0.96605 2.3775 0.615 0.58063 1.5417 3.2092 0.9803 3121173 ChemDiv3_010390 Cc1ccc(cc1)N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc4ccc5OCOc5c4)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I07 compound treatment 2.643 2.6105 2.9846 2.4 2.3661 3.5105 2.25 2.2156 3.7021 5.8874 0.996 3032616 ChemDiv3_010391 CN(C)CCN(Cc1ccco1)C(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I08 compound treatment 1.0 0.96752 1.9592 1.7 1.6661 3.0779 2.417 2.3826 3.7961 5.0998 0.9686 3121174 ChemDiv3_010392 COc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I09 compound treatment -0.333 -0.36548 -0.7401 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.309 -0.3869 3032618 ChemDiv3_010393 CC(C)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I10 compound treatment 0.273 0.24052 0.487 0.667 0.63305 1.558 0.25 0.21563 0.5725 1.5112 0.8736 3121175 ChemDiv3_010394 Cc1ccc(cc1NC(=O)c2ccccc2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I11 compound treatment -0.273 -0.30548 -0.6186 -0.3 -0.33395 -0.8219 -0.5 -0.53437 -1.4189 -1.6508 -0.942 3121176 ChemDiv3_010395 Cc1cc2ccccc2n1C(=O)Cn3ncc4c(=O)oc5ccc(C)cc5c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I12 compound treatment -0.273 -0.30548 -0.6186 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.7647 -0.8675 3032620 ChemDiv3_010396 Cc1ccc(cc1NC(=O)Nc2ccccc2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I13 compound treatment 0.353 0.32052 0.649 -0.053 -0.086946 -0.214 0.214 0.17963 0.477 0.5265 0.6318 3121177 ChemDiv3_010397 CN1C(C(=O)Nc2c(C)cccc2C)c3cccc[n+]3CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I14 compound treatment 0.412 0.37952 0.7685 0.0 -0.033946 -0.0835 0.857 0.82263 2.1843 1.6566 0.7149 3032623 ChemDiv3_010398 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)Nc3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I15 compound treatment 0.813 0.78052 1.5805 0.6 0.56605 1.3931 0.267 0.23263 0.6177 2.0734 0.9444 3121178 ChemDiv3_010399 Cc1ccccc1NC(=O)C2N(Cc3ccc4OCOc4c3)C(=O)C[n+]5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I16 compound treatment -0.029 -0.061478 -0.1245 0.545 0.51105 1.2577 0.583 0.54863 1.4567 1.4953 0.7753 3121179 ChemDiv3_010400 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCC(CC3)C(=O)NCCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I17 compound treatment 1.167 1.1345 2.1273 1.1 1.0661 2.5037 1.083 1.0486 2.6778 4.2198 0.9956 3032627 ChemDiv3_010401 Cc1cc(on1)C(=O)Nc2sc3CCCCc3c2C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I18 compound treatment 0.381 0.34852 0.7057 0.091 0.057054 0.1404 -0.133 -0.16737 -0.4444 0.2319 0.2742 3121180 ChemDiv3_010402 COc1ccc(cc1)C2=NOC(C2)C(=O)NC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I19 compound treatment 0.643 0.61052 1.2363 1.0 0.96605 2.3775 1.167 1.1326 2.7849 3.6943 0.9559 3032629 ChemDiv3_010403 O=C(N1CCC2(CC1)OCCO2)c3cc4ccccn4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I20 compound treatment 0.071 0.038522 0.078 0.583 0.54905 1.3512 0.083 0.048626 0.1291 0.8997 0.6617 3121181 ChemDiv3_010404 Fc1ccc(cc1)C2=NOC(C2)C(=O)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I21 compound treatment -0.731 -0.76348 -1.546 0.0 -0.033946 -0.0835 0.571 0.53663 1.4249 -0.1182 -0.0562 3032631 ChemDiv3_010405 COC(CN(C)C(=O)c1cc2c(C)nc3ccccc3c2o1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I22 compound treatment 0.333 0.30052 0.6085 0.545 0.51105 1.2577 0.5 0.46563 1.2364 1.7913 0.9601 3121182 ChemDiv3_010406 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)N3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I23 mock treatment 0.182 0.14952 0.3028 0.273 0.23905 0.5883 0.1 0.065626 0.1743 0.6151 0.8989 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 I24 mock treatment 0.091 0.058522 0.1185 0.0 -0.033946 -0.0835 -0.1 -0.13437 -0.3568 -0.1858 -0.4825 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J01 compound treatment 0.278 0.24552 0.4972 -0.071 -0.10495 -0.2583 -0.125 -0.15937 -0.4232 -0.1064 -0.1515 3032633 ChemDiv3_010407 Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J02 compound treatment 1.789 1.7565 2.5888 1.818 1.7841 3.1644 2.083 2.0486 3.5991 5.3995 0.9913 3032666 ChemDiv3_010408 CC(N1C(=O)NC(=O)/C(=C/c2coc3ccccc3c2=O)/C1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J03 compound treatment 0.161 0.12852 0.2602 0.571 0.53705 1.3217 -0.071 -0.10537 -0.2798 0.7518 0.5464 3032667 ChemDiv3_010409 CCOC(=O)Cn1cnc2n(nnc2c1=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J04 compound treatment 0.207 0.17452 0.3534 0.273 0.23905 0.5883 0.727 0.69263 1.8391 1.6055 0.8179 3032669 ChemDiv3_010410 COc1ccccc1CNc2nc3c(nnn3c4ccccc24)c5cccc(C)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J05 compound treatment 2.0 1.9675 2.7054 3.273 3.2391 3.8683 3.846 3.8116 4.3584 6.3117 0.9824 3032670 ChemDiv3_010411 CNC(=S)NCCc1c(C)[nH]c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J06 compound treatment 0.273 0.24052 0.487 0.4 0.36605 0.9009 0.25 0.21563 0.5725 1.1319 0.9647 3032671 ChemDiv3_010412 COC(=O)CSc1nc(nc2Oc3ccc(Br)cc3Cc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J07 compound treatment 5.125 5.0925 3.5554 3.143 3.1091 3.8236 4.0 3.9656 4.4018 6.8017 0.996 3032673 ChemDiv3_010413 COc1ccc2nc3[nH]nc(NC(=O)Cc4ccccc4OC)c3cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J08 compound treatment 1.467 1.4345 2.3764 0.364 0.33005 0.8123 0.714 0.67963 1.8046 2.8829 0.9322 3121183 ChemDiv3_010414 O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J09 compound treatment 0.857 0.82452 1.6696 0.5 0.46605 1.147 1.714 1.6796 3.3314 3.5495 0.9104 3032676 ChemDiv3_010415 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J10 compound treatment 0.357 0.32452 0.6571 0.417 0.38305 0.9427 0.6 0.56563 1.5019 1.7908 0.947 3121184 ChemDiv3_010416 Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J11 compound treatment 0.647 0.61452 1.2444 0.308 0.27405 0.6745 0.5 0.46563 1.2364 1.8216 0.9693 3032678 ChemDiv3_010417 Cc1ncoc1C(=O)Nc2ccc(cc2)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J12 compound treatment 0.143 0.11052 0.2238 -0.083 -0.11695 -0.2878 -0.091 -0.12537 -0.3329 -0.2292 -0.4642 3121185 ChemDiv3_010418 CSc1cccc(NC(=O)c2cnn3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J13 compound treatment 0.118 0.085522 0.1732 0.167 0.13305 0.3275 -0.562 -0.59637 -1.5835 -0.6252 -0.3844 3121186 ChemDiv3_010419 OC(=O)CSc1nnc(Cn2c(=O)sc3ccccc23)n1c4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J14 compound treatment 0.563 0.53052 1.0743 0.818 0.78405 1.9296 0.333 0.29863 0.7929 2.1921 0.9342 3032680 ChemDiv3_010420 CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J15 compound treatment 0.226 0.19352 0.3919 -0.462 -0.49595 -1.2205 -0.125 -0.15937 -0.4232 -0.7228 -0.5354 3121187 ChemDiv3_010421 CN(C(=O)c1ccc2c(Cl)c3CCCc3nc2c1)c4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J16 compound treatment -0.125 -0.15748 -0.3189 0.091 0.057054 0.1404 0.5 0.46563 1.2364 0.6108 0.4755 3032682 ChemDiv3_010422 Cc1cc(C)n(CCc2nc3c4ccccc4n(Cc5ccc(Cl)cc5)c(=O)n3n2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J17 compound treatment 1.889 1.8565 2.646 2.818 2.7841 3.7 3.214 3.1796 4.1514 6.0607 0.9841 3121188 ChemDiv3_010423 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NCc5cccnc5)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J18 compound treatment 0.684 0.65152 1.3193 0.071 0.037054 0.0912 0.2 0.16563 0.4398 1.0682 0.7665 3121189 ChemDiv3_010424 CN(C1CCCCC1)C(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J19 compound treatment 2.857 2.8245 3.0589 3.917 3.8831 4.0589 4.667 4.6326 4.5659 6.7456 0.9873 3032684 ChemDiv3_010425 COc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(CC4)c5ccc(F)cc5)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J20 compound treatment 1.875 1.8425 2.6382 1.182 1.1481 2.5991 0.875 0.84063 2.2321 4.3124 0.9973 3121190 ChemDiv3_010426 O=C(C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J21 compound treatment 0.5 0.46752 0.9467 0.917 0.88305 2.1732 0.923 0.88863 2.3595 3.1636 0.9459 3032686 ChemDiv3_010427 CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J22 compound treatment 0.762 0.72952 1.4772 -0.071 -0.10495 -0.2583 0.944 0.90963 2.4153 2.0982 0.738 3121191 ChemDiv3_010428 CCC(C)NC(=O)c1ccc2SCCN(Cc3ccc(C)cc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J23 mock treatment -0.067 -0.099478 -0.2014 0.154 0.12005 0.2955 0.143 0.10863 0.2884 0.2208 0.4806 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 J24 mock treatment -0.071 -0.10348 -0.2095 -0.083 -0.11695 -0.2878 0.091 0.056626 0.1504 -0.2003 -0.5184 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K01 compound treatment 0.563 0.53052 1.0743 0.273 0.23905 0.5883 0.182 0.14763 0.392 1.1862 0.9224 3121192 ChemDiv3_010429 COc1ccc(NC(=O)c2cnn(c2C3CCNCC3)c4ccc(C)c(C)c4)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K02 compound treatment 2.533 2.5005 2.9433 1.5 1.4661 2.9146 1.182 1.1476 2.8032 5.0005 0.9998 3032689 ChemDiv3_010430 Brc1ccc(cc1)n2c(=O)cc(Nc3ccc4OCOc4c3)[nH]c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K03 compound treatment -0.346 -0.37848 -0.7664 0.25 0.21605 0.5317 0.364 0.32963 0.8752 0.3698 0.2891 3121193 ChemDiv3_010431 CCCn1c(CCC(=O)Nc2ccccc2)nc3cccnc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K04 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 0.5 0.46563 1.2364 0.5586 0.4459 3032692 ChemDiv3_010432 CCn/1c(=O)cc(s\c1=N/c2ccc(F)c(F)c2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K05 compound treatment 0.536 0.50352 1.0196 0.545 0.51105 1.2577 0.4 0.36563 0.9708 1.8753 0.9934 3121194 ChemDiv3_010433 CCc1ccc(NC(=O)CCc2nc3cccnc3n2c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K06 compound treatment 0.55 0.51752 1.0479 0.133 0.099054 0.2438 -1.2 -1.2344 -3.2776 -1.1465 -0.3324 3121195 ChemDiv3_010434 O=C(CC1N(C2CCCCC2)C(=O)N(C1=O)c3ccccc3)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K07 compound treatment 1.905 1.8725 2.6548 1.25 1.2161 2.6734 1.615 1.5806 3.248 4.9515 0.9954 3032694 ChemDiv3_010435 CC(CCc1ccco1)NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K08 compound treatment 0.923 0.89052 1.8032 0.273 0.23905 0.5883 1.083 1.0486 2.6778 2.9268 0.8919 3032733 ChemDiv3_010436 CCC(=O)Nc1cccc(c1)c2cn3cccnc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K09 compound treatment -0.267 -0.29948 -0.6064 0.667 0.63305 1.558 0.714 0.67963 1.8046 1.5912 0.6469 3032735 ChemDiv3_010437 Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCC4)c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K10 compound treatment 0.0 -0.032478 -0.0658 1.0 0.96605 2.3775 0.923 0.88863 2.3595 2.6969 0.805 3032736 ChemDiv3_010438 COc1ccc(cc1NC(=O)C(C)C)c2cn3cccnc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K11 compound treatment 0.077 0.044522 0.0902 0.462 0.42805 1.0535 0.417 0.38263 1.016 1.2468 0.8503 3032738 ChemDiv3_010439 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)Cc5cccs5)cc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K12 compound treatment 1.429 1.3965 2.348 2.692 2.6581 3.6469 2.667 2.6326 3.9223 5.7257 0.9791 3032739 ChemDiv3_010440 Clc1ccc(CSc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K13 compound treatment 0.167 0.13452 0.2724 -0.182 -0.21595 -0.5315 0.455 0.42063 1.1169 0.4953 0.391 3032741 ChemDiv3_010441 CCCN1C(C(=O)Nc2ccccc2C)c3cccc[n+]3CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K14 compound treatment 2.75 2.7175 3.0227 1.333 1.2991 2.7587 2.182 2.1476 3.6614 5.4518 0.9928 3121196 ChemDiv3_010442 COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c4cc(OC)ccc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K15 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.182 0.14763 0.392 0.2694 0.6391 3032743 ChemDiv3_010443 Cc1cc(on1)C(=O)Nc2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K16 compound treatment -0.286 -0.31848 -0.6449 0.833 0.79905 1.9665 -0.143 -0.17737 -0.471 0.4911 0.2314 3121374 ChemDiv3_010444 CCSc1nc2NC3=C(C(c4cccs4)n2n1)C(=O)CCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K17 compound treatment 0.55 0.51752 1.0479 0.3 0.26605 0.6548 0.385 0.35063 0.931 1.5206 0.9828 3032744 ChemDiv3_010445 Cc1noc(C(=O)N2CCCc3ccccc23)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K18 compound treatment 1.0 0.96752 1.9592 0.647 0.61305 1.5088 2.375 2.3406 3.7732 4.1807 0.9267 3121375 ChemDiv3_010446 COc1ccc(NC(=O)C2CC(=NO2)c3cccc(OC)c3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K19 compound treatment 1.111 1.0785 2.0737 2.636 2.6021 3.6223 1.615 1.5806 3.248 5.1638 0.9764 3032746 ChemDiv3_010447 CC1CCN(CC1)C(=O)c2cc3c(C)nc4ccccc4c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K20 compound treatment 0.615 0.58252 1.1796 0.091 0.057054 0.1404 0.154 0.11963 0.3176 0.9455 0.7689 3121376 ChemDiv3_010448 Fc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K21 compound treatment -0.562 -0.59448 -1.2038 -0.071 -0.10495 -0.2583 0.375 0.34063 0.9044 -0.3219 -0.2107 3032749 ChemDiv3_010449 COC(CNC(=O)c1cc2c(C)nc3ccccc3c2o1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K22 compound treatment -0.062 -0.094478 -0.1913 -0.308 -0.34195 -0.8415 0.154 0.11963 0.3176 -0.4129 -0.449 3121377 ChemDiv3_010450 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)N(C)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K23 mock treatment 0.143 0.11052 0.2238 0.2 0.16605 0.4087 0.077 0.042626 0.1132 0.4305 0.8978 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 K24 mock treatment 0.2 0.16752 0.3392 0.154 0.12005 0.2955 0.083 0.048626 0.1291 0.441 0.9422 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L01 compound treatment 0.563 0.53052 1.0743 0.75 0.71605 1.7622 0.455 0.42063 1.1169 2.2825 0.9726 3121378 ChemDiv3_010451 Cc1ccc(Cn2nnc3c(=O)n(Cc4ccc(cc4)C(F)(F)F)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L02 compound treatment 2.8 2.7675 3.0399 3.083 3.0491 3.8021 2.7 2.6656 3.9378 6.2237 0.994 3032752 ChemDiv3_010452 O=C/1NN(C(=O)\C1=C\c2coc3ccccc3c2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L03 compound treatment 1.938 1.9055 2.6727 1.308 1.2741 2.7336 0.929 0.89463 2.3754 4.4928 0.9982 3121379 ChemDiv3_010453 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc45)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L04 compound treatment 0.591 0.55852 1.131 0.545 0.51105 1.2577 0.636 0.60163 1.5975 2.3014 0.9892 3032754 ChemDiv3_010454 Brc1ccc(NC(=O)Cn2c(=O)c3ccccc3n4nncc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L05 compound treatment -0.6 -0.63248 -1.2807 -0.273 -0.30695 -0.7554 -0.364 -0.39837 -1.0578 -1.7863 -0.9789 3121380 ChemDiv3_010455 COc1ccc2cc3c(NC(=O)Cc4cccc(c4)C(F)(F)F)n[nH]c3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L06 compound treatment -0.524 -0.55648 -1.1268 -0.444 -0.47795 -1.1762 -0.389 -0.42337 -1.1242 -1.9787 -0.9998 3032757 ChemDiv3_010456 COc1ccc(cc1)c2nc(SCC(=O)N)c3Cc4ccccc4Oc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L07 compound treatment 1.571 1.5385 2.4503 1.25 1.2161 2.6734 1.333 1.2986 2.9754 4.6761 0.9968 3121381 ChemDiv3_010457 CC(C)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L08 compound treatment -0.639 -0.67148 -1.3597 0.545 0.51105 1.2577 0.45 0.41563 1.1036 0.5783 0.2682 3032801 ChemDiv3_010458 COc1ccccc1NC(=O)c2oc3ccccc3c2NC(=O)CSCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L09 compound treatment 0.667 0.63452 1.2849 0.077 0.043054 0.106 0.077 0.042626 0.1132 0.8683 0.671 3032759 ChemDiv3_010459 O=C(NCc1ccccc1)c2cc3CSc4ccccc4-c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L10 compound treatment 0.0 -0.032478 -0.0658 0.348 0.31405 0.7729 0.923 0.88863 2.3595 1.7705 0.7128 1477644 ChemDiv3_010460 CCOC(=O)c1oc2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L11 compound treatment 1.75 1.7175 2.5655 2.316 2.2821 3.4674 2.571 2.5366 3.8757 5.7207 0.9865 3032761 ChemDiv3_010461 CCSc1nnc(Cn2c(=O)sc3ccccc23)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L12 compound treatment 0.158 0.12552 0.2542 0.857 0.82305 2.0256 0.5 0.46563 1.2364 2.03 0.8506 3121382 ChemDiv3_010462 OC(C1CCN(CC1)C(=O)c2cnn3ccccc23)(c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L13 compound treatment 0.095 0.062522 0.1266 0.077 0.043054 0.106 -0.167 -0.20137 -0.5347 -0.1744 -0.3117 3121383 ChemDiv3_010463 COc1ccc2[nH]c3c(=O)n(CCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L14 compound treatment 4.35 4.3175 3.4274 2.143 2.1091 3.3719 3.308 3.2736 4.1856 6.3422 0.9949 3032802 ChemDiv3_010464 CCCCn1c(CN2CCN(CC)CC2)nc3n(C)c(=O)[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L15 compound treatment 2.133 2.1005 2.7715 2.167 2.1331 3.3857 1.583 1.5486 3.2198 5.4139 0.9966 3032803 ChemDiv3_010465 COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L16 compound treatment 0.72 0.68752 1.3922 0.75 0.71605 1.7622 0.818 0.78363 2.0807 3.0225 0.9873 3032804 ChemDiv3_010466 CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c4ccccc14)c5cccc(C)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L17 compound treatment 3.643 3.6105 3.2789 2.583 2.5491 3.5983 2.692 2.6576 3.9341 6.2419 0.9973 3032806 ChemDiv3_010467 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NC5CC5)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L18 compound treatment 0.522 0.48952 0.9912 0.143 0.10905 0.2684 -0.455 -0.48937 -1.2994 -0.023 -0.0139 3032807 ChemDiv3_010468 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L19 compound treatment 2.412 2.3795 2.8952 2.133 2.0991 3.3661 2.429 2.3946 3.8025 5.8103 0.994 3121384 ChemDiv3_010469 Cn1cccc1Cc2nnc(SCC(=O)N3CCCCC3)n2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L20 compound treatment 1.114 1.0815 2.0766 -0.8 -0.83395 -2.0524 -0.273 -0.30737 -0.8162 -0.4572 -0.1508 3121385 ChemDiv3_010470 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCC(=O)Nc3cccc(F)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L21 compound treatment -0.278 -0.31048 -0.6287 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.4639 -0.724 3032810 ChemDiv3_010471 Cn1cccc1Cc2nnc(SCC(=O)N3CCCc4ccccc34)n2c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L22 compound treatment -0.2 -0.23248 -0.4708 -0.64 -0.67395 -1.6586 0.462 0.42763 1.1355 -0.5738 -0.278 3121386 ChemDiv3_010472 Cc1ccc(CN2CCSc3ccc(cc23)C(=O)Nc4ccc(F)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L23 mock treatment 0.048 0.015522 0.0314 -0.452 -0.48595 -1.1959 0.045 0.010626 0.0282 -0.656 -0.5482 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 L24 mock treatment 0.111 0.078522 0.159 0.353 0.31905 0.7852 0.214 0.17963 0.477 0.8205 0.88 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M01 compound treatment 0.167 0.13452 0.2724 0.588 0.55405 1.3636 0.857 0.82263 2.1843 2.2056 0.8518 3032813 ChemDiv3_010473 CCOC(=O)N1CCC(CC1)c2nc3ccccn3c2C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M02 compound treatment 0.563 0.53052 1.0743 0.455 0.42105 1.0362 0.714 0.67963 1.8046 2.2604 0.9652 3121387 ChemDiv3_010474 Cc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M03 compound treatment 0.143 0.11052 0.2238 0.5 0.46605 1.147 -0.143 -0.17737 -0.471 0.5195 0.4123 3121388 ChemDiv3_010475 CCCn1c(CCC(=O)N2CCc3ccccc3C2)nc4cccnc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M04 compound treatment -0.125 -0.15748 -0.3189 0.182 0.14805 0.3644 0.917 0.88263 2.3436 1.3793 0.5764 3032815 ChemDiv3_010476 COC(=O)c1cc(=O)n(c2ccccc2)/c(=N/c3ccccc3)/s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M05 compound treatment 0.6 0.56752 1.1492 0.538 0.50405 1.2405 0.778 0.74363 1.9745 2.5197 0.9692 3121389 ChemDiv3_010477 COc1ccc(Cl)cc1NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M06 compound treatment 0.962 0.92952 1.8822 0.5 0.46605 1.147 0.611 0.57663 1.5311 2.6329 0.981 3032816 ChemDiv3_010478 CCNC(=O)CC1N(Cc2ccc(OC)cc2)C(=O)N(C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M07 compound treatment 1.214 1.1815 2.1704 1.1 1.0661 2.5037 0.571 0.53663 1.4249 3.5212 0.9763 3121390 ChemDiv3_010479 Clc1ccc2c(SCC(=O)N3CCCCCC3)c4CCCCc4nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M08 compound treatment 0.8 0.76752 1.5542 -0.167 -0.20095 -0.4945 0.917 0.88263 2.3436 1.9649 0.6882 3121391 ChemDiv3_010480 O=C(Nc1cccc(c1)c2cn3cccnc3n2)C4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M09 compound treatment -0.227 -0.25948 -0.5254 1.118 1.0841 2.5252 2.786 2.7516 3.9771 3.4508 0.728 3032819 ChemDiv3_010481 CC1CCN(CCCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M10 compound treatment -0.308 -0.34048 -0.6894 -0.273 -0.30695 -0.7554 -0.143 -0.17737 -0.471 -1.1061 -0.9824 3121392 ChemDiv3_010482 O=C(CCC1CCCCC1)Nc2ccc(cc2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M11 compound treatment 1.769 1.7365 2.5769 0.4 0.36605 0.9009 1.364 1.3296 3.0083 3.7447 0.9218 3121393 ChemDiv3_010483 COc1ccc(Nc2c3CCCCc3nc4ccc(NC(=O)C5CC5)cc24)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M12 compound treatment 1.364 1.3315 2.2974 1.1 1.0661 2.5037 1.273 1.2386 2.9095 4.4517 0.9951 3032821 ChemDiv3_010484 CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M13 compound treatment 0.364 0.33152 0.6713 0.789 0.75505 1.8582 0.267 0.23263 0.6177 1.817 0.8778 3121394 ChemDiv3_010485 COc1ccc(cc1)N2C(C(=O)Nc3c(C)cccc3C)c4cccc[n+]4C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M14 compound treatment 1.125 1.0925 2.0873 0.909 0.87505 2.1535 1.071 1.0366 2.6619 3.9853 0.9938 3032823 ChemDiv3_010486 COc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4n(C)c(=O)oc4c3)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M15 compound treatment -0.143 -0.17548 -0.3553 0.2 0.16605 0.4087 0.267 0.23263 0.6177 0.3874 0.4716 3121395 ChemDiv3_010487 CCc1ccc(NC(=O)c2cc(C)no2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M16 compound treatment 0.294 0.26152 0.5296 0.167 0.13305 0.3275 0.385 0.35063 0.931 1.0323 0.9217 3121396 ChemDiv3_010488 COc1ccc(cc1)C2=NOC(C2)C(=O)Nc3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M17 compound treatment 0.079 0.046522 0.0942 0.071 0.037054 0.0912 0.25 0.21563 0.5725 0.4376 0.745 3032826 ChemDiv3_010489 CCC(C)NC(=O)c1onc(C)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M18 compound treatment -0.023 -0.055478 -0.1123 0.071 0.037054 0.0912 -0.105 -0.13937 -0.3701 -0.2259 -0.5684 3121397 ChemDiv3_010490 COc1cccc(c1)C2=NOC(C2)C(=O)NCC3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M19 compound treatment 0.571 0.53852 1.0905 0.6 0.56605 1.3931 0.385 0.35063 0.931 1.9714 0.9861 3032828 ChemDiv3_010491 CCOC(=O)C1CCCN(C1)C(=O)c2cc3c(C)nc4ccccc4c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M20 compound treatment 0.188 0.15552 0.3149 0.273 0.23905 0.5883 -0.067 -0.10137 -0.2692 0.3661 0.5088 3032867 ChemDiv3_010492 Fc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M21 compound treatment 1.929 1.8965 2.6678 2.333 2.2991 3.4763 3.438 3.4036 4.2307 5.9899 0.9834 3032869 ChemDiv3_010493 CN1CCN(CCNC(=O)c2cc3c(C)nc4ccccc4c3o2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M22 compound treatment 0.154 0.12152 0.2461 0.545 0.51105 1.2577 0.25 0.21563 0.5725 1.1988 0.854 3032870 ChemDiv3_010494 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)NCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M23 mock treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.1599 -0.4937 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 M24 mock treatment 0.333 0.30052 0.6085 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.7225 0.891 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N01 compound treatment 0.158 0.12552 0.2542 -0.083 -0.11695 -0.2878 -0.25 -0.28437 -0.7551 -0.4554 -0.5376 3032871 ChemDiv3_010495 CCOC(=O)C(C)n1cnc2n(Cc3ccc(C)cc3)nnc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N02 compound treatment 1.824 1.7915 2.6092 2.818 2.7841 3.7 0.929 0.89463 2.3754 5.0141 0.9807 3032873 ChemDiv3_010496 N=C/1N2N=CSC2=NC(=O)\C1=C\c3coc4ccccc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N03 compound treatment 0.455 0.42252 0.8556 0.364 0.33005 0.8123 0.083 0.048626 0.1291 1.0375 0.8742 3032874 ChemDiv3_010497 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)NC4CCCCC4)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N04 compound treatment -0.048 -0.080478 -0.163 0.636 0.60205 1.4817 0.867 0.83263 2.2108 2.0378 0.7642 3121398 ChemDiv3_010498 COc1ccc2n(Cc3ccccc3)cc(c(=O)c2c1)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N05 compound treatment 2.452 2.4195 2.9114 2.071 2.0371 3.3294 3.286 3.2516 4.1777 6.0151 0.9887 3032876 ChemDiv3_010499 Clc1c2CCCc2nc3cc(ccc13)C(=O)NCCC4=CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N06 compound treatment 1.05 1.0175 2.0122 1.667 1.6331 3.0525 0.882 0.84763 2.2507 4.2235 0.9838 3121399 ChemDiv3_010500 Cc1nc2c3ccccc3n4c(CCCC(=O)O)nnc4n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N07 compound treatment 4.0 3.9675 3.3585 0.19 0.15605 0.3841 3.077 3.0426 4.0992 4.5274 0.8521 3121400 ChemDiv3_010501 Cc1cccc(CN2CCC(CNC(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)CC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N08 compound treatment 0.714 0.68152 1.38 0.0 -0.033946 -0.0835 0.846 0.81163 2.1551 1.9928 0.7783 3032878 ChemDiv3_010502 COc1ccccc1NC(=O)c2oc3ccccc3c2NC(=O)Cc4cccc(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N09 compound treatment -0.056 -0.088478 -0.1792 0.167 0.13305 0.3275 0.231 0.19663 0.5221 0.387 0.6031 3121573 ChemDiv3_010503 COc1ccc2[nH]c3c(=O)n(CCC(=O)NCCc4ccc(OC)c(OC)c4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N10 compound treatment -0.056 -0.088478 -0.1792 0.75 0.71605 1.7622 2.643 2.6086 3.9108 3.1719 0.7388 3032880 ChemDiv3_010504 COc1ccccc1NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c4sc5ccccc5c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N11 compound treatment 0.143 0.11052 0.2238 0.846 0.81205 1.9985 0.643 0.60863 1.616 2.2161 0.859 3121574 ChemDiv3_010505 Cn1c(Cn2c(=O)sc3ccccc23)nnc1SCC(=O)NCc4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N12 compound treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 0.0435 0.0494 3032882 ChemDiv3_010506 Cc1ccccc1NC(=O)c2cnn3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N13 compound treatment -1.053 -1.0855 -2.198 -1.0 -1.0339 -2.5446 -1.077 -1.1114 -2.951 -4.4419 -0.9929 3121575 ChemDiv3_010507 Nc1cc(nn1S(=O)(=O)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N14 compound treatment 1.842 1.8095 2.6196 0.533 0.49905 1.2282 0.643 0.60863 1.616 3.1545 0.9519 3121576 ChemDiv3_010508 CC(C)Cn1c(CN(Cc2ccccc2)Cc3ccccc3)nc4n(C)c(=O)[nH]c(=O)c14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N15 compound treatment 1.208 1.1755 2.165 0.75 0.71605 1.7622 0.643 0.60863 1.616 3.2004 0.9922 3032884 ChemDiv3_010509 CC1CCCC(NC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)C1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N16 compound treatment 1.174 1.1415 2.1339 1.846 1.8121 3.1839 3.0 2.9656 4.0684 5.4191 0.9695 3121577 ChemDiv3_010510 Clc1cccc(Nc2nnc(Cc3cccnc3)c4ccccc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N17 compound treatment 1.182 1.1495 2.1413 0.944 0.91005 2.2397 0.389 0.35463 0.9416 3.073 0.9489 3121578 ChemDiv3_010511 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NCCc5ccc(C)cc5)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N18 compound treatment 1.167 1.1345 2.1273 2.25 2.2161 3.432 -0.375 -0.40937 -1.087 2.5821 0.6175 3032885 ChemDiv3_010512 CC1CN(CCN1c2ccc(C)cc2)C(=O)Cn3nc(Cc4cccnc4)c5ccccc5c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N19 compound treatment 1.556 1.5235 2.44 1.0 0.96605 2.3775 3.429 3.3946 4.2277 5.2222 0.9618 3121579 ChemDiv3_010513 Cn1cccc1Cc2nnc(SCC(=O)N3CCc4ccccc34)n2CCc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N20 compound treatment 0.286 0.25352 0.5134 1.0 0.96605 2.3775 1.083 1.0486 2.6778 3.2151 0.8887 3032887 ChemDiv3_010514 CCn1c(=O)c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N21 compound treatment 0.063 0.030522 0.0618 -0.417 -0.45095 -1.1098 -0.154 -0.18837 -0.5002 -0.8938 -0.7333 3121580 ChemDiv3_010515 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n2c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N22 compound treatment 0.8 0.76752 1.5542 0.154 0.12005 0.2955 0.6 0.56563 1.5019 1.935 0.8871 3121581 ChemDiv3_010516 CCOc1ccc(NC(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N23 mock treatment -0.105 -0.13748 -0.2784 -0.071 -0.10495 -0.2583 -0.118 -0.15237 -0.4046 -0.5434 -0.9794 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 N24 mock treatment -0.357 -0.38948 -0.7887 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.7929 -0.89 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O01 compound treatment 2.588 2.5555 2.9643 1.364 1.3301 2.7892 1.091 1.0566 2.6884 4.8739 0.9992 3032891 ChemDiv3_010517 CCOC(=O)c1cn2nc(cc2nc1C3CCN(CC3)C(=O)OC(C)(C)C)c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O02 compound treatment 2.867 2.8345 3.0622 1.231 1.1971 2.6531 0.357 0.32263 0.8567 3.7943 0.9162 3121582 ChemDiv3_010518 CCc1ccc2[nH]cc(c(=O)c2c1)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O03 compound treatment 0.2 0.16752 0.3392 0.273 0.23905 0.5883 0.1 0.065626 0.1743 0.6361 0.9073 3032894 ChemDiv3_010519 CCCn1c(CCC(=O)N2CCc3ccccc23)nc4cccnc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O04 compound treatment -0.12 -0.15248 -0.3088 0.0 -0.033946 -0.0835 -0.312 -0.34637 -0.9197 -0.7575 -0.7779 3121583 ChemDiv3_010520 CC/N=c/1\sc(cc(=O)n1CC)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O05 compound treatment 0.714 0.68152 1.38 1.273 1.2391 2.6976 1.231 1.1966 2.8614 4.0063 0.9613 3032940 ChemDiv3_010521 COc1cccc(c1)N2CCN(CC2)C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O06 compound treatment 0.0 -0.032478 -0.0658 0.133 0.099054 0.2438 0.8 0.76563 2.0329 1.2765 0.6231 3032941 ChemDiv3_010522 CCc1ccc(NC(=O)CC2N(C3CC3)C(=O)N(C2=O)c4cccc(C)c4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O07 compound treatment 4.5 4.4675 3.4546 3.909 3.8751 4.0568 4.462 4.4276 4.5192 6.9459 0.9941 3032943 ChemDiv3_010523 Clc1ccc2c(SCC(=O)NCCCN3CCCCCC3)c4CCCCc4nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O08 compound treatment -0.714 -0.74648 -1.5116 -0.364 -0.39795 -0.9794 -0.333 -0.36737 -0.9755 -2.0013 -0.9771 3032944 ChemDiv3_010524 CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4cccnc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O09 compound treatment 1.688 1.6555 2.5272 0.048 0.014054 0.0346 -0.062 -0.096374 -0.2559 1.3313 0.5241 3032946 ChemDiv3_010525 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O10 compound treatment 0.154 0.12152 0.2461 0.154 0.12005 0.2955 0.143 0.10863 0.2884 0.4792 0.9969 3032947 ChemDiv3_010526 COCC(=O)Nc1ccc(cc1)c2cn3cccnc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O11 compound treatment 2.667 2.6345 2.9934 1.267 1.2331 2.6914 2.308 2.2736 3.7357 5.4389 0.9904 3121584 ChemDiv3_010527 Brc1cc(N2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O12 compound treatment 0.611 0.57852 1.1715 2.417 2.3831 3.5191 2.167 2.1326 3.6521 4.8166 0.9253 3032949 ChemDiv3_010528 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SCc4ccccc4)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O13 compound treatment 1.235 1.2025 2.1892 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.9876 0.9968 3121585 ChemDiv3_010529 C/C(=C\C(=N\c1ccc2OCOc2c1)\c3ccccn3)/c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O14 compound treatment -0.5 -0.53248 -1.0782 -0.706 -0.73995 -1.821 -0.529 -0.56337 -1.4959 -2.5375 -0.9791 3121586 ChemDiv3_010530 CN1CC(=O)N=C1NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4n(C)c(=O)oc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O15 compound treatment -0.1 -0.13248 -0.2683 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 -0.266 -0.5911 3032951 ChemDiv3_010531 Cc1cc(on1)C(=O)NC2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O16 compound treatment 0.619 0.58652 1.1877 0.25 0.21605 0.5317 0.643 0.60863 1.616 1.9257 0.9281 3032952 ChemDiv3_010532 COc1ccc(cc1)C2=NOC(C2)C(=O)N(C)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O17 compound treatment -0.217 -0.24948 -0.5052 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.5106 -0.8636 3121587 ChemDiv3_010533 CN(C(=O)c1onc(C)c1Cl)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O18 compound treatment -0.018 -0.050478 -0.1022 0.077 0.043054 0.106 0.063 0.028626 0.076 0.046 0.2779 3121588 ChemDiv3_010534 COc1ccccc1C2=NOC(C2)C(=O)Nc3ccccc3C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O19 compound treatment 3.231 3.1985 3.1726 2.636 2.6021 3.6223 2.769 2.7346 3.9695 6.2148 0.9959 3032955 ChemDiv3_010535 CN(C(=O)c1cc2c(C)nc3ccccc3c2o1)c4cc(Cl)ccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O20 compound treatment -0.353 -0.38548 -0.7806 -0.2 -0.23395 -0.5758 -0.083 -0.11737 -0.3117 -0.963 -0.9453 3121589 ChemDiv3_010536 CCCNC(=O)C1CC(=NO1)c2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O21 compound treatment 4.071 4.0385 3.3732 3.1 3.0661 3.8082 3.929 3.8946 4.3821 6.6762 0.9943 3121590 ChemDiv3_010537 CN(CCNC(=O)c1cc2c(C)nc3ccccc3c2o1)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O22 compound treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.062 0.3644 3032958 ChemDiv3_010538 Clc1ccc(cc1)n2nc3oc4ccccc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O23 mock treatment -0.176 -0.20848 -0.4222 -0.133 -0.16695 -0.4109 -0.143 -0.17737 -0.471 -0.7529 -0.9982 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 O24 mock treatment 0.067 0.034522 0.0699 0.231 0.19705 0.485 0.25 0.21563 0.5725 0.6509 0.8638 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P01 compound treatment 0.0 -0.032478 -0.0658 -0.708 -0.74195 -1.826 -0.333 -0.36737 -0.9755 -1.6554 -0.7992 3032960 ChemDiv3_010539 Fc1ccc(Cn2nnc3c(=O)n(Cc4ccc(F)cc4)cnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P02 compound treatment 0.185 0.15252 0.3088 -0.087 -0.12095 -0.2977 0.733 0.69863 1.855 1.0775 0.5659 3121591 ChemDiv3_010540 Cc1nn2c(=O)cc(CSc3nc4ccccc4[nH]3)nc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P03 compound treatment 2.143 2.1105 2.7763 2.0 1.9661 3.2856 1.6 1.5656 3.2349 5.3675 0.9973 3121592 ChemDiv3_010541 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P04 compound treatment 3.389 3.3565 3.2155 1.75 1.7161 3.1154 2.0 1.9656 3.5441 5.7013 0.9985 3032964 ChemDiv3_010542 Cc1ccc(cc1)S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c4cc5OCOc5cc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P05 compound treatment -0.562 -0.59448 -1.2038 -0.75 -0.78395 -1.9293 -0.714 -0.74837 -1.9871 -2.9562 -0.9789 3121593 ChemDiv3_010543 CCCC1CCC(CC1)C(=O)n2nc(N)c3cc4ccc(OC)cc4nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P06 compound treatment -0.368 -0.40048 -0.8109 -0.412 -0.44595 -1.0975 -0.444 -0.47837 -1.2702 -1.8352 -0.9844 3121594 ChemDiv3_010544 Cc1nc2c3ccccc3n4c(CCCC(=O)NC5CCCCC5)nnc4n2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P07 compound treatment -0.265 -0.29748 -0.6024 -0.346 -0.37995 -0.9351 -0.077 -0.11137 -0.2957 -1.0584 -0.9196 3033016 ChemDiv3_010545 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P08 compound treatment 0.943 0.91052 1.8437 -0.185 -0.21895 -0.5388 -0.097 -0.13137 -0.3488 0.552 0.2827 3033019 ChemDiv3_010546 COc1cccc(OCC(=O)Nc2c(oc3ccccc23)C(=O)Nc4ccccc4OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P09 compound treatment -0.056 -0.088478 -0.1792 0.143 0.10905 0.2684 0.077 0.042626 0.1132 0.1169 0.3417 3033021 ChemDiv3_010547 COc1ccc2[nH]c3c(=O)n(CCC(=O)NC4CCCCCC4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P10 compound treatment 0.167 0.13452 0.2724 0.895 0.86105 2.1191 0.929 0.89463 2.3754 2.7522 0.8614 3033023 ChemDiv3_010548 Clc1ccc(CNC(=O)c2cnn3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P11 compound treatment 0.545 0.51252 1.0378 0.7 0.66605 1.6392 -0.05 -0.084374 -0.224 1.4162 0.7252 3033025 ChemDiv3_010549 CCCSc1nnc(Cn2c(=O)sc3ccccc23)n1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P12 compound treatment 0.3 0.26752 0.5417 -0.437 -0.47095 -1.159 -0.214 -0.24837 -0.6595 -0.7372 -0.5122 3033026 ChemDiv3_010550 COc1ccc(CCNC(=O)c2cnn3ccccc23)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P13 compound treatment -1.0 -1.0325 -2.0907 -1.167 -1.2009 -2.9556 -0.542 -0.57637 -1.5304 -3.7971 -0.9661 3033028 ChemDiv3_010551 CCS(=O)(=O)n1nc(cc1N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P14 compound treatment 3.188 3.1555 3.1605 2.0 1.9661 3.2856 2.583 2.5486 3.8816 5.9627 0.9958 3121595 ChemDiv3_010552 CC1CN(Cc2nc3n(C)c(=O)[nH]c(=O)c3n2Cc4ccc(C)cc4)CC(C)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P15 compound treatment 2.5 2.4675 2.9305 1.5 1.4661 2.9146 1.2 1.1656 2.8249 5.0056 0.9999 3121596 ChemDiv3_010553 OC(=O)CSc1c2CCCc2nc3cc(ccc13)C(=O)NC4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P16 compound treatment 1.368 1.3355 2.3006 2.3 2.2661 3.4589 1.083 1.0486 2.6778 4.8713 0.9856 3033031 ChemDiv3_010554 C(c1ccncc1)c2nnc(N3CCC4(CC3)OCCO4)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P17 compound treatment 2.571 2.5385 2.9579 2.636 2.6021 3.6223 2.417 2.3826 3.7961 5.9907 0.9946 3121597 ChemDiv3_010555 COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4ccccc4)c(=S)[nH]c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P18 compound treatment 1.077 1.0445 2.0398 1.417 1.3831 2.8396 3.0 2.9656 4.0684 5.166 0.963 3033033 ChemDiv3_010556 Clc1ccc(CCNC(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P19 compound treatment -0.974 -1.0065 -2.038 1.714 1.6801 3.0885 -0.926 -0.96037 -2.55 -0.8658 -0.1927 3121598 ChemDiv3_010557 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccc4OCCOc4c3)n2CCc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P20 compound treatment 0.4 0.36752 0.7442 2.714 2.6801 3.6564 1.25 1.2156 2.8834 4.2054 0.8918 3033036 ChemDiv3_010558 CCn1c(=O)c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P21 compound treatment -0.368 -0.40048 -0.8109 -0.143 -0.17695 -0.4355 0.077 0.042626 0.1132 -0.6543 -0.7055 3121599 ChemDiv3_010559 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P22 compound treatment 1.286 1.2535 2.2333 3.267 3.2331 3.8663 3.357 3.3226 4.2029 5.9482 0.97 3121773 ChemDiv3_010560 CCN1CCN(CC1)C(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P23 mock treatment 0.235 0.20252 0.4101 0.214 0.18005 0.4431 0.071 0.036626 0.0973 0.5488 0.8973 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2030 P24 mock treatment -0.385 -0.41748 -0.8454 -0.056 -0.089946 -0.2214 0.0 -0.034374 -0.0913 -0.6686 -0.7609 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A01 compound treatment 1.714 1.6815 2.5434 0.313 0.27905 0.6868 1.35 1.3156 2.9935 3.5933 0.9011 3123044 ChemDiv3_010913 Cc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A02 compound treatment 1.375 1.3425 2.3062 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.7965 0.9868 3033555 ChemDiv3_010914 CCOC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A03 compound treatment 1.357 1.3245 2.2918 0.545 0.51105 1.2577 0.526 0.49163 1.3054 2.803 0.9593 3033768 ChemDiv3_010915 CCc1ccc(cc1)C(=O)c2cnc3cc4OCOc4cc3c2N5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A04 compound treatment 1.513 1.4805 2.4098 2.5 2.4661 3.5595 3.067 3.0326 4.0952 5.8108 0.9787 3033769 ChemDiv3_010916 O=C(N1CCC(Cc2ccccc2)CC1)c3ccc4Sc5ccccc5C(=O)Nc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A05 compound treatment 1.065 1.0325 2.0276 2.636 2.6021 3.6223 3.214 3.1796 4.1514 5.6588 0.9639 3033771 ChemDiv3_010917 COc1ccc(cc1)S(=O)(=O)c2c(cnc3cc(OC)c(OC)cc23)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A06 compound treatment -0.167 -0.19948 -0.4039 0.182 0.14805 0.3644 0.231 0.19663 0.5221 0.2786 0.3695 3033773 ChemDiv3_010918 Cc1cc2n(Cc3ccc(Cl)cc3)c(cc2o1)C(=O)NCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A07 compound treatment 0.6 0.56752 1.1492 1.3 1.2661 2.7255 1.154 1.1196 2.7688 3.8356 0.9467 3033775 ChemDiv3_010919 COC(=O)c1cc2oc(C)cc2n1CC(=O)N3CC(C)CC(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A08 compound treatment 1.476 1.4435 2.383 1.25 1.2161 2.6734 1.733 1.6986 3.3468 4.8516 0.9898 3033776 ChemDiv3_010920 O=C(Cn1ncc2ccccc12)NCc3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A09 compound treatment 0.308 0.27552 0.5579 0.0 -0.033946 -0.0835 0.571 0.53663 1.4249 1.0965 0.7155 3123045 ChemDiv3_010921 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc3ccc(C)c(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A10 compound treatment 0.64 0.60752 1.2302 3.25 3.2161 3.8606 4.438 4.4036 4.5135 5.545 0.9142 3033778 ChemDiv3_010922 CC(CCc1ccco1)NC(=O)Cn2ncc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A11 compound treatment 0.5 0.46752 0.9467 0.083 0.049054 0.1207 0.923 0.88863 2.3595 1.9785 0.7774 3123046 ChemDiv3_010923 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC(C)c4ccc5OCCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A12 compound treatment 1.5 1.4675 2.4005 0.571 0.53705 1.3217 0.923 0.88863 2.3595 3.5113 0.971 3033780 ChemDiv3_010924 COC(=O)c1cc2sccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A13 compound treatment -0.15 -0.18248 -0.3695 0.583 0.54905 1.3512 0.158 0.12363 0.3283 0.7563 0.5257 3123047 ChemDiv3_010925 CC(C)CCNC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A14 compound treatment -0.562 -0.59448 -1.2038 -0.727 -0.76095 -1.8727 -0.643 -0.67737 -1.7986 -2.8146 -0.9834 3033782 ChemDiv3_010926 CCc1ccc(NC(=O)Cn2c(cc3oc4ccccc4c23)C(=O)OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A15 compound treatment 0.4 0.36752 0.7442 0.615 0.58105 1.43 0.05 0.015626 0.0415 1.2792 0.7933 3123048 ChemDiv3_010927 CCCNC(=O)c1ccc(CSc2nc3cnccc3[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A16 compound treatment 0.683 0.65052 1.3173 1.462 1.4281 2.8808 1.412 1.3776 3.0576 4.1891 0.9515 3123049 ChemDiv3_010928 CCC(C(=O)NCc1cc(Br)ccc1OC)n2nc(C)n3c4ccoc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A17 compound treatment 0.882 0.84952 1.7202 1.0 0.96605 2.3775 1.0 0.96563 2.564 3.8461 0.987 3033784 ChemDiv3_010929 O=C(NCc1cccnc1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A18 compound treatment 3.231 3.1985 3.1726 2.455 2.4211 3.5378 2.769 2.7346 3.9695 6.166 0.9958 3123050 ChemDiv3_010930 CN(Cc1ccccc1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A19 compound treatment 0.133 0.10052 0.2036 0.5 0.46605 1.147 0.333 0.29863 0.7929 1.2375 0.8782 3033786 ChemDiv3_010931 CCc1nn(CC(=O)N2CCC(CC2)C(=O)N)c(=O)c3cc4sccc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A20 compound treatment 0.619 0.58652 1.1877 0.727 0.69305 1.7056 1.214 1.1796 2.8415 3.311 0.9405 3123051 ChemDiv3_010932 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A21 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.714 0.67963 1.8046 0.8377 0.4581 3033788 ChemDiv3_010933 CCCNC(=O)Cn1ncn2c3cc(CC)sc3cc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A22 compound treatment 0.061 0.028522 0.0578 -0.182 -0.21595 -0.5315 -0.294 -0.32837 -0.8719 -0.7769 -0.7596 3123230 ChemDiv3_010934 COc1ccc(CNC(=O)C2CSC(=O)C2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A23 mock treatment 0.231 0.19852 0.402 -0.077 -0.11095 -0.273 0.333 0.29863 0.7929 0.5322 0.5723 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 A24 mock treatment 0.462 0.42952 0.8698 0.273 0.23905 0.5883 0.091 0.056626 0.1504 0.9286 0.8754 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B01 compound treatment -0.556 -0.58848 -1.1916 -0.75 -0.78395 -1.9293 -0.937 -0.97137 -2.5792 -3.291 -0.9583 3123231 ChemDiv3_010935 O=C(Cn1c(cc2ccccc12)c3cccs3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B02 compound treatment 0.053 0.020522 0.0416 0.143 0.10905 0.2684 0.538 0.50363 1.3372 0.951 0.6969 3033790 ChemDiv3_010936 CCc1ccc(NC(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B03 compound treatment 0.677 0.64452 1.3051 5.273 5.2391 4.3458 4.467 4.4326 4.5204 5.8724 0.9169 1116319 ChemDiv3_010937 OC(=O)C1CSC(N1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B04 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 0.429 0.39463 1.0478 0.0811 0.0603 3123232 ChemDiv3_010938 COc1ccccc1NC(=O)Cn2cnc3n(ncc3c2=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B05 compound treatment 2.333 2.3005 2.8621 2.357 2.3231 3.4887 2.733 2.6986 3.9531 5.9489 0.9916 3123233 ChemDiv3_010939 CCOc1cc2sc(nc2cc1Br)N3CCC(CC3)C(=O)N(C)Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B06 compound treatment 1.5 1.4675 2.4005 2.286 2.2521 3.4515 0.76 0.72563 1.9267 4.491 0.9711 3033793 ChemDiv3_010940 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B07 compound treatment 2.125 2.0925 2.7677 1.357 1.3231 2.7824 2.462 2.4276 3.82 5.4098 0.9878 3123234 ChemDiv3_010941 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B08 compound treatment 2.154 2.1215 2.7815 1.2 1.1661 2.6192 1.333 1.2986 2.9754 4.836 0.9986 3033795 ChemDiv3_010942 Clc1ccc(OCC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B09 compound treatment -0.062 -0.094478 -0.1913 0.077 0.043054 0.106 0.071 0.036626 0.0973 0.0069 0.0287 3033829 ChemDiv3_010943 N/C(=N/O)/c1ccccc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B10 compound treatment 0.118 0.085522 0.1732 0.75 0.71605 1.7622 1.0 0.96563 2.564 2.5977 0.8337 3033831 ChemDiv3_010944 CCNc1sc(nc1S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B11 compound treatment 0.632 0.59952 1.214 0.867 0.83305 2.0502 0.778 0.74363 1.9745 3.0246 0.9774 3033833 ChemDiv3_010945 FC(F)(F)c1cccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3033834 ChemDiv3_010946 O=C(NC1CCCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B13 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.3075 -0.4722 3033835 ChemDiv3_010947 CCc1cccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B14 compound treatment 1.706 1.6735 2.5385 2.091 2.0571 3.3414 1.154 1.1196 2.7688 4.9933 0.9932 3033837 ChemDiv3_010948 O=C(NCCC1=CCCCC1)c2cc3CSc4ccccc4-c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B15 compound treatment 0.839 0.80652 1.6331 -0.4 -0.43395 -1.068 1.222 1.1876 2.8509 1.9723 0.5709 3033838 ChemDiv3_010949 COC(=O)c1ccc(c2ccco2)n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B16 compound treatment 1.0 0.96752 1.9592 0.058 0.024054 0.0592 0.769 0.73463 1.9506 2.2915 0.8287 3123235 ChemDiv3_010950 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc3nc(C)sc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B17 compound treatment 0.073 0.040522 0.0821 0.818 0.78405 1.9296 0.214 0.17963 0.477 1.4368 0.7222 3033841 ChemDiv3_010951 COC(CNC(=O)Cn1nc(c2ccccc2)c3cc(Cl)ccc13)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B18 compound treatment 1.0 0.96752 1.9592 0.714 0.68005 1.6736 0.25 0.21563 0.5725 2.428 0.9198 3123236 ChemDiv3_010952 COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B19 compound treatment 0.357 0.32452 0.6571 0.273 0.23905 0.5883 0.308 0.27363 0.7265 1.1385 0.9963 3033842 ChemDiv3_010953 O=C(N1CCOc2ccccc12)n3ccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B20 compound treatment 0.154 0.12152 0.2461 0.2 0.16605 0.4087 0.167 0.13263 0.3522 0.5813 0.9804 3123237 ChemDiv3_010954 CCCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B21 compound treatment 0.5 0.46752 0.9467 0.643 0.60905 1.4989 1.0 0.96563 2.564 2.8923 0.9278 3033845 ChemDiv3_010955 OC(=O)C1CCN(CC1)C(=O)N2CCOc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B22 compound treatment -0.625 -0.65748 -1.3313 -0.417 -0.45095 -1.1098 -0.667 -0.70137 -1.8623 -2.4846 -0.9766 3123238 ChemDiv3_010956 CCc1cccc(NC(=O)c2sc(nc2C)n3cccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B23 mock treatment 0.4 0.36752 0.7442 0.538 0.50405 1.2405 0.294 0.25963 0.6894 1.5439 0.9634 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 B24 mock treatment 0.071 0.038522 0.078 0.4 0.36605 0.9009 0.0 -0.034374 -0.0913 0.5125 0.5639 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C01 compound treatment 1.105 1.0725 2.0678 0.909 0.87505 2.1535 0.667 0.63263 1.6798 3.407 0.9946 3123239 ChemDiv3_010957 COc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C02 compound treatment 0.833 0.80052 1.621 1.067 1.0331 2.4633 1.2 1.1656 2.8249 3.989 0.9768 1358704 ChemDiv3_010958 CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C03 compound treatment -0.682 -0.71448 -1.4468 0.154 0.12005 0.2955 0.308 0.27363 0.7265 -0.2452 -0.149 3123240 ChemDiv3_010959 CC1CCN(CC1)c2c(cnc3ccccc23)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C04 compound treatment 4.063 4.0305 3.3715 3.111 3.0771 3.8122 3.727 3.6926 4.3232 6.6435 0.9949 3033848 ChemDiv3_010960 CNC(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C05 compound treatment 3.353 3.3205 3.2059 2.909 2.8751 3.7364 4.154 4.1196 4.443 6.5733 0.9912 3123241 ChemDiv3_010961 O=C(NCc1ccccc1)c2cc3CS(=O)(=O)Cc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C06 compound treatment -0.01 -0.042478 -0.086 0.308 0.27405 0.6745 0.385 0.35063 0.931 0.8772 0.7609 3033851 ChemDiv3_010962 CC(CCc1ccccc1)NC(=O)c2c(C)c(C)sc2n3cccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C07 compound treatment 2.25 2.2175 2.8257 3.182 3.1481 3.8373 1.692 1.6576 3.3133 5.7598 0.9924 3123242 ChemDiv3_010963 COC(=O)c1cc2oc(C)cc2n1CC(=O)Cc3ccc(OC)cc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C08 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 0.333 0.29863 0.7929 0.7595 0.7675 3123243 ChemDiv3_010964 O=C(Cn1ncc2ccccc12)NC3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C09 compound treatment 1.158 1.1255 2.1189 1.417 1.3831 2.8396 1.706 1.6716 3.3249 4.7824 0.9843 3033852 ChemDiv3_010965 CCC(C(=O)NC1CCCCC1)n2c(cc3sc(Cl)cc23)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C10 compound treatment 0.133 0.10052 0.2036 -0.083 -0.11695 -0.2878 0.071 0.036626 0.0973 0.0075 0.0205 3123244 ChemDiv3_010966 COc1ccc(Br)cc1CNC(=O)c2cc(c3ccccc3)n(C)c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C11 compound treatment 0.882 0.84952 1.7202 0.923 0.88905 2.188 2.167 2.1326 3.6521 4.365 0.9506 3123245 ChemDiv3_010967 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)N4CCN(CC4)c5cccc(C)c5C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C12 compound treatment 0.313 0.28052 0.568 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.3451 0.5897 3033882 ChemDiv3_010968 COC(=O)c1cc2sc(Cl)cc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C13 compound treatment 0.8 0.76752 1.5542 0.182 0.14805 0.3644 0.182 0.14763 0.392 1.334 0.8116 3033883 ChemDiv3_010969 CC1CCCCC1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C14 compound treatment -0.458 -0.49048 -0.9932 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.545 -0.5411 3033884 ChemDiv3_010970 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C15 compound treatment 0.053 0.020522 0.0416 0.071 0.037054 0.0912 0.214 0.17963 0.477 0.352 0.7223 3033886 ChemDiv3_010971 CC1CCN(CC1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C16 compound treatment 1.0 0.96752 1.9592 0.545 0.51105 1.2577 1.0 0.96563 2.564 3.3376 0.9637 3033887 ChemDiv3_010972 CCc1nn(CC(=O)OC)c(=O)c2cc3sc(C)cc3n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C17 compound treatment 0.048 0.015522 0.0314 0.267 0.23305 0.5736 0.462 0.42763 1.1355 1.0048 0.7897 3033889 ChemDiv3_010973 Cc1ccc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C18 compound treatment 2.375 2.3425 2.8798 2.417 2.3831 3.5191 3.308 3.2736 4.1856 6.111 0.9888 3123246 ChemDiv3_010974 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)N5CCCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C19 compound treatment 3.154 3.1215 3.1507 2.909 2.8751 3.7364 4.25 4.2156 4.4676 6.5556 0.99 3033890 ChemDiv3_010975 CN(Cc1ccccc1)C(=O)CCCn2nc(C)n3c4ccsc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C20 compound treatment 2.375 2.3425 2.8798 2.636 2.6021 3.6223 2.5 2.4656 3.8398 5.9709 0.993 3123247 ChemDiv3_010976 O=C(NCc1ccccc1)c2ccc(cc2)N3C(=O)Cn4c(cc5sccc45)C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C21 compound treatment 1.381 1.3485 2.3109 1.188 1.1541 2.6059 1.55 1.5156 3.1901 4.6805 0.991 3033892 ChemDiv3_010977 CCc1cc2c(cc3c(=O)n(CC(=O)N4CC(C)CC(C)C4)nc(CC)n23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C22 compound treatment -2.294 -2.3265 -4.7109 -1.769 -1.8029 -4.4371 -2.0 -2.0344 -5.4018 -8.4004 -0.9965 3123248 ChemDiv3_010978 CCc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C23 mock treatment 0.2 0.16752 0.3392 0.077 0.043054 0.106 0.077 0.042626 0.1132 0.3224 0.8643 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 C24 mock treatment -0.187 -0.21948 -0.4444 -0.286 -0.31995 -0.7874 0.0 -0.034374 -0.0913 -0.7639 -0.8406 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D01 compound treatment 2.375 2.3425 2.8798 1.533 1.4991 2.9431 1.25 1.2156 2.8834 5.0266 0.9999 3123249 ChemDiv3_010979 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c(C)c(C(=O)NC4CCCCC4)c(C)c3c2=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D02 compound treatment -0.214 -0.24648 -0.4991 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.507 -0.8692 3033894 ChemDiv3_010980 O=c1n(CC#N)cnc2n(ncc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D03 compound treatment 1.5 1.4675 2.4005 1.083 1.0491 2.483 0.8 0.76563 2.0329 3.9932 0.9964 3033896 ChemDiv3_010981 COC(=O)Cn1ncn2nc(cc2c1=O)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D04 compound treatment 1.048 1.0155 2.0101 0.273 0.23905 0.5883 0.583 0.54863 1.4567 2.3412 0.9177 3123250 ChemDiv3_010982 CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D05 compound treatment 1.0 0.96752 1.9592 0.364 0.33005 0.8123 0.455 0.42063 1.1169 2.2449 0.9366 3033898 ChemDiv3_010983 C/C(=N\O)/c1ccc(O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D06 compound treatment 2.385 2.3525 2.884 2.727 2.6931 3.662 3.25 3.2156 4.1647 6.1838 0.9893 3123251 ChemDiv3_010984 COc1ccc(CC(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D07 compound treatment 0.914 0.88152 1.785 1.148 1.1141 2.5604 1.346 1.3116 2.9893 4.2347 0.9798 3123252 ChemDiv3_010985 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D08 compound treatment 0.095 0.062522 0.1266 2.5 2.4661 3.5595 2.385 2.3506 3.7787 4.3098 0.83 3033901 ChemDiv3_010986 CN(CC(=O)N1CCC(=CC1)c2ccccc2)S(=O)(=O)c3c[nH]cn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D09 compound treatment 0.235 0.20252 0.4101 -0.062 -0.095946 -0.2361 0.0 -0.034374 -0.0913 0.0477 0.0991 3033902 ChemDiv3_010987 OC(=O)c1csc2CCCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D10 compound treatment 1.28 1.2475 2.2282 1.8 1.7661 3.1516 1.429 1.3946 3.0747 4.8812 0.9892 3123253 ChemDiv3_010988 CCN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D11 compound treatment 1.261 1.2285 2.2119 1.643 1.6091 3.0336 0.714 0.67963 1.8046 4.0704 0.9771 3033904 ChemDiv3_010989 Fc1ccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c(F)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D12 compound treatment 4.474 4.4415 3.45 3.647 3.6131 3.9847 3.375 3.3406 4.2091 6.7226 0.9967 3123254 ChemDiv3_010990 CCN1CCCC1CNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D13 compound treatment 0.632 0.59952 1.214 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.8032 0.6443 3033905 ChemDiv3_010991 CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D14 compound treatment 0.615 0.58252 1.1796 0.231 0.19705 0.485 0.273 0.23863 0.6336 1.3268 0.9317 3123255 ChemDiv3_010992 CN(C(=O)c1cc2CSc3ccccc3-c2s1)c4cc(C)ccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D15 compound treatment 0.214 0.18152 0.3676 0.167 0.13305 0.3275 0.111 0.076626 0.2035 0.5187 0.9739 3033907 ChemDiv3_010993 COC(=O)c1cnn(c1N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D16 compound treatment -0.263 -0.29548 -0.5983 -0.455 -0.48895 -1.2033 -0.091 -0.12537 -0.3329 -1.2324 -0.8901 3123256 ChemDiv3_010994 COC(=O)c1ccc2N3CCCC3C(=O)N(Cc4nc(oc4C)c5cccc(Cl)c5)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D17 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.2929 0.6194 3033909 ChemDiv3_010995 Cc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D18 compound treatment 0.769 0.73652 1.4914 0.75 0.71605 1.7622 0.867 0.83263 2.2108 3.1549 0.987 3123257 ChemDiv3_010996 O=C(Cn1cccc1C(=O)c2ccccc2)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D19 compound treatment 0.19 0.15752 0.319 0.421 0.38705 0.9526 -0.474 -0.50837 -1.3499 -0.0452 -0.0269 3033942 ChemDiv3_010997 COC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D20 compound treatment 0.632 0.59952 1.214 0.385 0.35105 0.864 0.333 0.29863 0.7929 1.6575 0.982 3033944 ChemDiv3_010998 CCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D21 compound treatment 0.278 0.24552 0.4972 -0.067 -0.10095 -0.2484 0.077 0.042626 0.1132 0.209 0.3684 3033945 ChemDiv3_010999 COC(=O)Cn1c(=O)c2cccn2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D22 compound treatment 0.696 0.66352 1.3436 3.5 3.4661 3.941 1.0 0.96563 2.564 4.5314 0.9267 3033947 ChemDiv3_011000 Fc1cccc(NC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D23 mock treatment 0.105 0.072522 0.1469 0.235 0.20105 0.4948 0.231 0.19663 0.5221 0.6719 0.9152 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 D24 mock treatment -0.056 -0.088478 -0.1792 -0.062 -0.095946 -0.2361 0.125 0.090626 0.2406 -0.1008 -0.2641 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E01 compound treatment 0.333 0.30052 0.6085 0.583 0.54905 1.3512 0.75 0.71563 1.9002 2.2285 0.9248 3033948 ChemDiv3_011001 CC(C)n1c(SCC(=O)N)nc2c3ccccc3oc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E02 compound treatment 2.053 2.0205 2.7324 2.727 2.6931 3.662 3.625 3.5906 4.2917 6.1696 0.9842 3033950 ChemDiv3_011002 CC1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E03 compound treatment 0.588 0.55552 1.1249 0.462 0.42805 1.0535 0.294 0.25963 0.6894 1.6557 0.9807 3033951 ChemDiv3_011003 O=S(=O)(c1ccccc1)c2cnc3ccccc3c2N4CCC5(CC4)OCCO5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E04 compound treatment 0.395 0.36252 0.7341 1.3 1.2661 2.7255 0.917 0.88263 2.3436 3.3505 0.9132 3120200 ChemDiv3_011004 CCC(Cc1ccccc1)NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E05 compound treatment 0.647 0.61452 1.2444 0.4 0.36605 0.9009 0.769 0.73463 1.9506 2.3647 0.9524 3033953 ChemDiv3_011005 O=C(NC1CCCC1)c2cc3CS(=O)(=O)Cc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E06 compound treatment 3.846 3.8135 3.3254 3.0 2.9661 3.7714 3.917 3.8826 4.3787 6.6254 0.9937 3120201 ChemDiv3_011006 COc1ccc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E07 compound treatment -0.471 -0.50348 -1.0195 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -1.2579 -0.8503 3033955 ChemDiv3_011007 COC(=O)c1cc2sccc2n1CC(=O)Nc3ccc(cc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E08 compound treatment 0.176 0.14352 0.2906 0.5 0.46605 1.147 0.385 0.35063 0.931 1.3675 0.9083 3120202 ChemDiv3_011008 CC(CNC(=O)Cn1ncc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E09 compound treatment 1.364 1.3315 2.2974 1.167 1.1331 2.5822 0.867 0.83263 2.2108 4.0937 0.9978 3120203 ChemDiv3_011009 COC(=O)c1cc2ccsc2n1CC(=O)N3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E10 compound treatment -0.103 -0.13548 -0.2743 0.818 0.78405 1.9296 0.875 0.84063 2.2321 2.2443 0.7574 3033957 ChemDiv3_011010 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)Nc4cccc5ccccc45)cc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E11 compound treatment 0.143 0.11052 0.2238 1.143 1.1091 2.5546 1.923 1.8886 3.4905 3.6193 0.8356 3120204 ChemDiv3_011011 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E12 compound treatment 0.75 0.71752 1.4529 0.818 0.78405 1.9296 1.727 1.6926 3.3419 3.8824 0.9415 3033959 ChemDiv3_011012 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E13 compound treatment -0.091 -0.12348 -0.25 0.538 0.50405 1.2405 0.105 0.070626 0.1875 0.6801 0.5316 3120205 ChemDiv3_011013 Fc1ccc(Cn2c(cc3sccc23)C(=O)N4CCC(CC4)C(=O)NCCC5=CCCCC5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E14 compound treatment -0.765 -0.79748 -1.6148 -0.545 -0.57895 -1.4248 -1.19 -1.2244 -3.251 -3.6319 -0.9314 3120206 ChemDiv3_011014 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)NCCC4=CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E15 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.6337 0.7546 3033962 ChemDiv3_011015 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E16 compound treatment 0.487 0.45452 0.9204 1.182 1.1481 2.5991 1.25 1.2156 2.8834 3.6967 0.9266 3120207 ChemDiv3_011016 CCc1cc2c(cc3c(=O)[nH]ncn23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E17 compound treatment 1.056 1.0235 2.0184 0.8 0.76605 1.8853 0.933 0.89863 2.3861 3.6314 0.9949 3120208 ChemDiv3_011017 CCc1nnc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E18 compound treatment 0.867 0.83452 1.6898 0.636 0.60205 1.4817 1.0 0.96563 2.564 3.3114 0.9712 3033965 ChemDiv3_011018 CCc1ccc(NC(=O)c2sccc2n3cccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E19 compound treatment 0.263 0.23052 0.4668 0.8 0.76605 1.8853 0.5 0.46563 1.2364 2.0718 0.8999 3120209 ChemDiv3_011019 CC(C)NC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E20 compound treatment 1.375 1.3425 2.3062 2.1 2.0661 3.3467 3.615 3.5806 4.2885 5.7397 0.9714 3033967 ChemDiv3_011020 Cc1cc(=O)nc2c3ccccc3n(CC(=O)N4CCCC4)n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E21 compound treatment 4.273 4.2405 3.413 0.5 0.46605 1.147 1.0 0.96563 2.564 4.113 0.9305 3034002 ChemDiv3_011021 CCOC(=O)N1CCC(CC1)NC(=O)Cn2nc(CC)n3c4cc(CC)sc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E22 compound treatment -1.312 -1.3445 -2.7225 -1.333 -1.3669 -3.3641 -1.733 -1.7674 -4.6928 -6.2235 -0.9749 3034004 ChemDiv3_011022 Fc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)c(F)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E23 mock treatment 0.786 0.75352 1.5258 -0.154 -0.18795 -0.4625 0.077 0.042626 0.1132 0.6792 0.4249 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 E24 mock treatment 0.077 0.044522 0.0902 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.2199 0.9791 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F01 compound treatment -0.64 -0.67248 -1.3617 -0.727 -0.76095 -1.8727 -0.75 -0.78437 -2.0827 -3.0699 -0.9857 3034005 ChemDiv3_011023 Clc1ccccc1CNC(=O)C2=CSCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F02 compound treatment 0.125 0.092522 0.1874 0.727 0.69305 1.7056 0.333 0.29863 0.7929 1.5507 0.8204 3034007 ChemDiv3_011024 Clc1ccc(Cn2cnc3n(ncc3c2=O)c4ccc(Cl)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F03 compound treatment 0.111 0.078522 0.159 -0.187 -0.22095 -0.5438 0.5 0.46563 1.2364 0.4917 0.3615 3034009 ChemDiv3_011025 CCc1ccc(CNC(=O)CN2C(=O)CSc3ncccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F04 compound treatment 0.625 0.59252 1.1998 0.3 0.26605 0.6548 0.455 0.42063 1.1169 1.7156 0.9719 3034010 ChemDiv3_011026 CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F05 compound treatment -0.104 -0.13648 -0.2764 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.4637 -0.8852 3034012 ChemDiv3_011027 OC(=O)c1ccc2nc(sc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F06 compound treatment 1.471 1.4385 2.3794 2.143 2.1091 3.3719 0.353 0.31863 0.846 3.809 0.9042 3120210 ChemDiv3_011028 COc1ccc(/C=C/C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F07 compound treatment 2.0 1.9675 2.7054 3.2 3.1661 3.8435 1.333 1.2986 2.9754 5.4989 0.9885 3034013 ChemDiv3_011029 CCOC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(C)cc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F08 compound treatment -0.067 -0.099478 -0.2014 1.091 1.0571 2.4928 0.15 0.11563 0.307 1.5002 0.5954 3120211 ChemDiv3_011030 CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F09 compound treatment -0.136 -0.16848 -0.3412 -0.071 -0.10495 -0.2583 0.095 0.060626 0.161 -0.2531 -0.5537 3034015 ChemDiv3_011031 Cc1c(oc2CCCC(=O)c12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F10 compound treatment -0.187 -0.21948 -0.4444 -0.133 -0.16695 -0.4109 0.813 0.77863 2.0674 0.6998 0.3249 3120212 ChemDiv3_011032 CCNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F11 compound treatment -0.133 -0.16548 -0.3351 -0.077 -0.11095 -0.273 0.357 0.32263 0.8567 0.1435 0.1495 3034018 ChemDiv3_011033 CC1(CC(=O)c2cc(O)ccc2O1)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F12 compound treatment 0.278 0.24552 0.4972 -0.625 -0.65895 -1.6217 -0.167 -0.20137 -0.5347 -0.958 -0.5386 3120213 ChemDiv3_011034 CCc1ccc(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F13 compound treatment 0.087 0.054522 0.1104 0.364 0.33005 0.8123 0.083 0.048626 0.1291 0.6073 0.7318 3034020 ChemDiv3_011035 COC(=O)c1ccc([nH]1)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F14 compound treatment 0.778 0.74552 1.5096 0.818 0.78405 1.9296 1.5 1.4656 3.1436 3.8006 0.9536 3120214 ChemDiv3_011036 CCN(C(=O)c1cc2CSc3ccccc3-c2s1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F15 compound treatment 4.071 4.0385 3.3732 2.0 1.9661 3.2856 -0.056 -0.090374 -0.24 3.7059 0.786 3034022 ChemDiv3_011037 CNC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3n(C4CCCC4)c(C)nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F16 compound treatment -0.08 -0.11248 -0.2278 0.8 0.76605 1.8853 4.182 4.1476 4.4502 3.5263 0.7288 3120215 ChemDiv3_011038 O=C(Cn1cccc1C(=O)c2ccccc2)NCc3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F17 compound treatment 0.209 0.17652 0.3574 0.5 0.46605 1.147 0.615 0.58063 1.5417 1.7587 0.8998 3120216 ChemDiv3_011039 COC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F18 compound treatment 0.412 0.37952 0.7685 0.467 0.43305 1.0658 -0.062 -0.096374 -0.2559 0.9113 0.6807 3034024 ChemDiv3_011040 CNC(=O)Cn1cccc1C(=O)c2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F19 compound treatment 4.533 4.5005 3.4605 2.6 2.5661 3.6061 2.308 2.2736 3.7357 6.2367 0.9995 3120217 ChemDiv3_011041 OC(=O)CCCn1c2ccccc2c3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F20 compound treatment 0.765 0.73252 1.4833 0.75 0.71605 1.7622 1.625 1.5906 3.2567 3.7541 0.9411 3034027 ChemDiv3_011042 O=C(NCCCN1CCCCC1)c2ccc3nc(sc3c2)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F21 compound treatment -0.111 -0.14348 -0.2905 0.2 0.16605 0.4087 0.182 0.14763 0.392 0.2945 0.4627 3120218 ChemDiv3_011043 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)C(=O)N3CCOc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F22 compound treatment 2.6 2.5675 2.9688 0.471 0.43705 1.0756 1.688 1.6536 3.31 4.2461 0.9282 3034029 ChemDiv3_011044 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)NCc5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F23 mock treatment 0.2 0.16752 0.3392 0.231 0.19705 0.485 0.308 0.27363 0.7265 0.8953 0.9554 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 F24 mock treatment -0.071 -0.10348 -0.2095 0.071 0.037054 0.0912 -0.083 -0.11737 -0.3117 -0.2483 -0.6424 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G01 compound treatment 0.929 0.89652 1.8154 0.273 0.23905 0.5883 0.333 0.29863 0.7929 1.8456 0.8931 3120219 ChemDiv3_011045 CCOc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2CCOC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G02 compound treatment -0.353 -0.38548 -0.7806 -0.273 -0.30695 -0.7554 -0.333 -0.36737 -0.9755 -1.45 -0.9932 3034063 ChemDiv3_011046 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G03 compound treatment 0.611 0.57852 1.1715 0.231 0.19705 0.485 0.333 0.29863 0.7929 1.4141 0.9456 3034065 ChemDiv3_011047 CCc1ccc2ncc(c(N3CCCC3)c2c1)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G04 compound treatment 1.333 1.3005 2.2724 2.273 2.2391 3.4445 2.917 2.8826 4.0341 5.6297 0.9756 3034066 ChemDiv3_011048 O=C(N1CCN(CC1)c2ccccc2)c3ccc4Sc5ccccc5C(=O)Nc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G05 compound treatment -0.12 -0.15248 -0.3088 0.273 0.23905 0.5883 0.385 0.35063 0.931 0.6989 0.6111 3034067 ChemDiv3_011049 CCCNC(=O)c1cc2CS(=O)(=O)Cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G06 compound treatment 0.875 0.84252 1.706 2.083 2.0491 3.3366 0.563 0.52863 1.4036 3.7217 0.93 3034069 ChemDiv3_011050 Cc1cc(C)cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G07 compound treatment 3.692 3.6595 3.2905 2.667 2.6331 3.636 3.917 3.8826 4.3787 6.5271 0.9928 3034070 ChemDiv3_011051 COC(=O)c1cc2sccc2n1Cc3cc(=O)n4ccccc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G08 compound treatment 0.933 0.90052 1.8235 0.5 0.46605 1.147 0.667 0.63263 1.6798 2.6848 0.9828 3034072 ChemDiv3_011052 CCOC(=O)N1CCN(CC1)C(=O)Cn2ncc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G09 compound treatment 0.25 0.21752 0.4405 0.071 0.037054 0.0912 0.176 0.14163 0.3761 0.5241 0.8939 3120220 ChemDiv3_011053 CCc1cccc(NC(=O)Cn2c(cc3ccsc23)C(=O)OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G10 compound treatment 0.412 0.37952 0.7685 -0.083 -0.11695 -0.2878 -0.118 -0.15237 -0.4046 0.0439 0.048 3034073 ChemDiv3_011054 CCOC(=O)c1sc(N(Cc2nc(oc2C)c3cccc(C)c3)C(=O)C)c(C#N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G11 compound treatment 0.667 0.63452 1.2849 0.846 0.81205 1.9985 0.692 0.65763 1.7462 2.9038 0.9848 3120221 ChemDiv3_011055 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NC4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G12 compound treatment 0.8 0.76752 1.5542 0.923 0.88905 2.188 0.688 0.65363 1.7355 3.1626 0.9895 3034076 ChemDiv3_011056 CCn1c(cc2oc(C)cc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G13 compound treatment 0.867 0.83452 1.6898 0.727 0.69305 1.7056 0.5 0.46563 1.2364 2.6742 0.9902 3120222 ChemDiv3_011057 CCn1c(cc2occc12)C(=O)N3CCC(CC3)C(=O)NCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G14 compound treatment 0.882 0.84952 1.7202 0.4 0.36605 0.9009 0.25 0.21563 0.5725 1.8438 0.9108 3034078 ChemDiv3_011058 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N(C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G15 compound treatment -0.048 -0.080478 -0.163 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.0862 -0.4156 3120223 ChemDiv3_011059 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)Nc4ccc(C)cc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G16 compound treatment 0.471 0.43852 0.888 0.545 0.51105 1.2577 0.667 0.63263 1.6798 2.2086 0.9693 3034080 ChemDiv3_011060 COC(=O)c1cc2oc(C)cc2n1CC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G17 compound treatment 0.048 0.015522 0.0314 0.364 0.33005 0.8123 0.538 0.50363 1.3372 1.2592 0.8046 3120224 ChemDiv3_011061 CC(C)N(Cc1ccccc1)C(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G18 compound treatment 0.267 0.23452 0.4749 0.615 0.58105 1.43 0.267 0.23263 0.6177 1.4564 0.8943 3034082 ChemDiv3_011062 Cc1c(oc2CCCC(=O)c12)C(=O)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G19 compound treatment 1.231 1.1985 2.1856 1.636 1.6021 3.0281 1.5 1.4656 3.1436 4.8251 0.9885 3120225 ChemDiv3_011063 CCCN(CCC)C(=O)Cn1nc(CC)n2c3cc(C)sc3cc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G20 compound treatment 0.667 0.63452 1.2849 0.636 0.60205 1.4817 0.5 0.46563 1.2364 2.3111 0.9969 3120226 ChemDiv3_011064 CCCNC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G21 compound treatment 0.667 0.63452 1.2849 0.636 0.60205 1.4817 0.846 0.81163 2.1551 2.8415 0.9752 3034084 ChemDiv3_011065 CCc1cc2c(cc3c(=O)n(CC(=O)NC(C)c4ccc5OCCOc5c4)nc(CC)n23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G22 compound treatment 0.5 0.46752 0.9467 2.077 2.0431 3.333 3.286 3.2516 4.1777 4.8829 0.8996 3120227 ChemDiv3_011066 O=C(CCCn1ncn2c3ccoc3cc2c1=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G23 mock treatment 0.529 0.49652 1.0054 0.214 0.18005 0.4431 0.154 0.11963 0.3176 1.0197 0.8916 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 G24 mock treatment 0.133 0.10052 0.2036 -0.077 -0.11095 -0.273 0.133 0.098626 0.2619 0.1111 0.2585 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H01 compound treatment 1.941 1.9085 2.6743 1.077 1.0431 2.4756 1.2 1.1656 2.8249 4.6043 0.9986 3120395 ChemDiv3_011067 O=C(Cn1c(cc2ccccc12)c3cccs3)NC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H02 compound treatment 0.214 0.18152 0.3676 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1113 0.2869 3034086 ChemDiv3_011068 Cn1cnc2n(ncc2c1=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H03 compound treatment 0.5 0.46752 0.9467 0.917 0.88305 2.1732 0.444 0.40963 1.0877 2.4293 0.9314 3034088 ChemDiv3_011069 COC(=O)c1cc(n[nH]1)C2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H04 compound treatment 0.6 0.56752 1.1492 0.636 0.60205 1.4817 1.0 0.96563 2.564 2.9992 0.9442 3120396 ChemDiv3_011070 CC(C)(C)n1ncc2c(=O)n(Cc3cccc(c3)C(F)(F)F)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H05 compound treatment 0.55 0.51752 1.0479 0.091 0.057054 0.1404 0.25 0.21563 0.5725 1.0167 0.8455 3120397 ChemDiv3_011071 COC(=O)c1cc2c(nn(c3ccccc3)c2n1Cc4cccc(C)c4)c5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H06 compound treatment 3.692 3.6595 3.2905 3.083 3.0491 3.8021 2.875 2.8406 4.0162 6.4136 0.9966 3034134 ChemDiv3_011072 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)/C=C/c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H07 compound treatment 2.533 2.5005 2.9433 2.0 1.9661 3.2856 2.917 2.8826 4.0341 5.9253 0.9913 3034135 ChemDiv3_011073 Cc1ccc(c2cn3c(n2)sc4cc(ccc43)C(=O)O)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H08 compound treatment 0.75 0.71752 1.4529 0.538 0.50405 1.2405 0.714 0.67963 1.8046 2.5969 0.9882 3034136 ChemDiv3_011074 CCCCN(C)c1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H09 compound treatment -0.375 -0.40748 -0.8251 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.7805 -0.8326 3034138 ChemDiv3_011075 OC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H10 compound treatment 0.6 0.56752 1.1492 1.133 1.0991 2.5429 1.357 1.3226 3.0009 3.8642 0.943 3034139 ChemDiv3_011076 CCS(=O)(=O)c1nc(c(s1)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H11 compound treatment 5.765 5.7325 3.6418 6.267 6.2331 4.4962 1.214 1.1796 2.8415 6.339 0.9834 3034141 ChemDiv3_011077 O=C(NCc1ccccc1)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H12 compound treatment 0.667 0.63452 1.2849 0.188 0.15405 0.3791 0.563 0.52863 1.4036 1.7711 0.9128 3034143 ChemDiv3_011078 CCN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cc(Cl)ccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H13 compound treatment 3.0 2.9675 3.1046 2.308 2.2741 3.4631 2.2 2.1656 3.6723 5.9121 0.9977 3120398 ChemDiv3_011079 O=C(NCCc1ccccc1)Nc2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H14 compound treatment 0.571 0.53852 1.0905 0.833 0.79905 1.9665 0.333 0.29863 0.7929 2.2227 0.9322 3034145 ChemDiv3_011080 COc1ccc(NC(=O)c2cc3CSc4ccccc4-c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H15 compound treatment -0.867 -0.89948 -1.8214 -0.917 -0.95095 -2.3403 -0.667 -0.70137 -1.8623 -3.478 -0.9932 3120399 ChemDiv3_011081 CC(CCc1ccccc1)NC(=O)c2n[nH]c3CCCCc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H16 compound treatment 0.214 0.18152 0.3676 0.273 0.23905 0.5883 0.182 0.14763 0.392 0.7782 0.9767 3120400 ChemDiv3_011082 CCCNC(=O)Cn1cccc1C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H17 compound treatment 0.893 0.86052 1.7425 1.0 0.96605 2.3775 2.273 2.2386 3.7156 4.5239 0.9538 3034147 ChemDiv3_011083 OC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H18 compound treatment 0.5 0.46752 0.9467 0.231 0.19705 0.485 0.538 0.50363 1.3372 1.5986 0.9356 3120401 ChemDiv3_011084 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2C)c3ccc4OCCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H19 compound treatment 1.071 1.0385 2.0337 2.333 2.2991 3.4763 3.583 3.5486 4.2784 5.6513 0.9618 3034149 ChemDiv3_011085 CCC(C(=O)O)n1c2ccccc2c3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H20 compound treatment 0.588 0.55552 1.1249 2.667 2.6331 3.636 2.429 2.3946 3.8025 4.9441 0.919 3120402 ChemDiv3_011086 NC(=O)C1CCN(CC1)C(=O)c2ccc3nc(sc3c2)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H21 compound treatment 0.412 0.37952 0.7685 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.2419 0.2965 3034151 ChemDiv3_011087 COC(=O)CCn1c(=O)c2cccn2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H22 compound treatment 4.4 4.3675 3.4367 4.875 4.8411 4.2736 4.375 4.3406 4.4984 7.0487 0.9938 3120403 ChemDiv3_011088 CC1CCCC(C)N1CCCNC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H23 mock treatment -0.038 -0.070478 -0.1427 -0.4 -0.43395 -1.068 0.375 0.34063 0.9044 -0.1768 -0.1257 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 H24 mock treatment -0.111 -0.14348 -0.2905 0.211 0.17705 0.4357 -0.125 -0.15937 -0.4232 -0.1605 -0.2384 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I01 compound treatment 0.263 0.23052 0.4668 0.417 0.38305 0.9427 0.25 0.21563 0.5725 1.1443 0.9555 3120404 ChemDiv3_011089 COc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I02 compound treatment 0.118 0.085522 0.1732 0.273 0.23905 0.5883 -0.55 -0.58437 -1.5517 -0.4562 -0.2734 3034154 ChemDiv3_011090 CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N3C(=O)CCC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I03 compound treatment 3.188 3.1555 3.1605 2.545 2.5111 3.5808 3.417 3.3826 4.2236 6.3305 0.9929 3120405 ChemDiv3_011091 CCc1ccc2ncc(c(N3CCCCC3)c2c1)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I04 compound treatment 1.361 1.3285 2.295 1.364 1.3301 2.7892 2.364 2.3296 3.7672 5.1103 0.9792 3034156 ChemDiv3_011092 O=C(NCCCN1CCCCC1)c2ccc3Sc4ccccc4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I05 compound treatment 3.706 3.6735 3.2937 2.091 2.0571 3.3414 1.733 1.6986 3.3468 5.763 1.0 3120406 ChemDiv3_011093 Cc1cccc(N2CCN(CCNC(=O)c3cc4CS(=O)(=O)Cc4s3)CC2)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I06 compound treatment 3.154 3.1215 3.1507 2.364 2.3301 3.4923 4.0 3.9656 4.4018 6.3767 0.9899 3120407 ChemDiv3_011094 CN1C(=O)CSc2ccc(NC(=O)N3CCN(CC3)c4ccccc4)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I07 compound treatment 0.75 0.71752 1.4529 2.6 2.5661 3.6061 1.333 1.2986 2.9754 4.6387 0.9475 3034159 ChemDiv3_011095 COC(=O)c1cc2sccc2n1CC(=O)Nc3cc(OC)cc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I08 compound treatment 4.286 4.2535 3.4154 2.7 2.6661 3.6504 3.643 3.6086 4.2973 6.5605 0.9952 3034213 ChemDiv3_011096 O=C(Cn1ncc2ccccc12)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I09 compound treatment 3.0 2.9675 3.1046 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 2.13 0.6705 3034214 ChemDiv3_011097 COC(=O)c1cc2occc2n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I10 compound treatment 1.533 1.5005 2.4239 2.083 2.0491 3.3366 3.357 3.3226 4.2029 5.7524 0.9769 3034215 ChemDiv3_011098 Cc1cc(c2ccco2)n(CC(=O)O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I11 compound treatment 2.25 2.2175 2.8257 1.071 1.0371 2.4682 2.286 2.2516 3.7231 5.206 0.9849 3034217 ChemDiv3_011099 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I12 compound treatment 0.917 0.88452 1.7911 0.636 0.60205 1.4817 2.455 2.4206 3.8163 4.0929 0.9159 3034218 ChemDiv3_011100 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I13 compound treatment 0.684 0.65152 1.3193 1.182 1.1481 2.5991 1.769 1.7346 3.3754 4.2111 0.9442 3034219 ChemDiv3_011101 O=C(NCc1ccco1)c2ccc3N4CCCC4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I14 compound treatment 0.412 0.37952 0.7685 0.364 0.33005 0.8123 0.444 0.40963 1.0877 1.5406 0.9876 3034220 ChemDiv3_011102 COC(=O)c1cc2occc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I15 compound treatment 0.316 0.28352 0.5741 0.0 -0.033946 -0.0835 0.667 0.63263 1.6798 1.253 0.7051 3034223 ChemDiv3_011103 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)NC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I16 compound treatment 0.692 0.65952 1.3355 1.455 1.4211 2.8745 2.182 2.1476 3.6614 4.5445 0.9384 3120408 ChemDiv3_011104 CCc1n[nH]c(=S)c2cc3sccc3n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I17 compound treatment 0.524 0.49152 0.9953 0.364 0.33005 0.8123 0.75 0.71563 1.9002 2.1407 0.9333 3120409 ChemDiv3_011105 CCC(C(=O)NC1CCCC1)n2nc(CC)n3c4cc(C)oc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I18 compound treatment 1.706 1.6735 2.5385 1.545 1.5111 2.9533 2.833 2.7986 3.998 5.4789 0.9817 3034225 ChemDiv3_011106 O=C(NC1CCCC1)C2CCN(CC2)C(=O)c3sccc3n4cccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I19 compound treatment -0.368 -0.40048 -0.8109 0.3 0.26605 0.6548 0.0 -0.034374 -0.0913 -0.1429 -0.1365 3120410 ChemDiv3_011107 CCc1nn(CC(=O)NCc2ccc(F)cc2)c(=O)c3cc4sc(C)cc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I20 compound treatment 2.867 2.8345 3.0622 1.818 1.7841 3.1644 3.0 2.9656 4.0684 5.9438 0.9914 3120411 ChemDiv3_011108 CCCNC(=O)C1CCN(CC1)C(=O)c2sccc2n3cccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I21 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.2 0.16563 0.4398 0.297 0.6369 3034229 ChemDiv3_011109 CCOC(=O)N1CCC(CC1)NC(=O)CSc2cc(C)nc3c(c(C)nn23)c4ccccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I22 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.286 0.25163 0.6681 0.1702 0.2305 3120412 ChemDiv3_011110 CCC(C(=O)N1CCCCC1)n2ncn3c4ccoc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I23 mock treatment 0.235 0.20252 0.4101 0.462 0.42805 1.0535 0.278 0.24363 0.6469 1.2185 0.9355 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 I24 mock treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.4468 0.6598 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J01 compound treatment 0.647 0.61452 1.2444 1.455 1.4211 2.8745 0.385 0.35063 0.931 2.9155 0.8922 3034232 ChemDiv3_011111 O=C(CCC(=O)N1CCSc2ccccc12)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J02 compound treatment 0.533 0.50052 1.0135 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.9027 0.7534 3120413 ChemDiv3_011112 CCCCn1cnc2n(ncc2c1=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J03 compound treatment 2.389 2.3565 2.8857 1.154 1.1201 2.5673 3.143 3.1086 4.1247 5.5297 0.9786 3034234 ChemDiv3_011113 COC(=O)CN(C)c1nnc(N)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J04 compound treatment -0.375 -0.40748 -0.8251 0.556 0.52205 1.2848 -0.308 -0.34237 -0.9091 -0.2595 -0.146 3120414 ChemDiv3_011114 CC(C)(C)n1ncc2c(=O)n(Cc3cccc4ccccc34)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J05 compound treatment -0.297 -0.32948 -0.6672 -0.273 -0.30695 -0.7554 0.133 0.098626 0.2619 -0.6701 -0.6435 3120415 ChemDiv3_011115 COc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J06 compound treatment 0.235 0.20252 0.4101 1.667 1.6331 3.0525 0.375 0.34063 0.9044 2.5213 0.7855 3034237 ChemDiv3_011116 Fc1cccc(Cl)c1CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J07 compound treatment 0.857 0.82452 1.6696 1.0 0.96605 2.3775 0.929 0.89463 2.3754 3.7081 0.9881 3120416 ChemDiv3_011117 OC(=O)C1CCCN(C1)S(=O)(=O)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J08 compound treatment 2.571 2.5385 2.9579 0.417 0.38305 0.9427 1.333 1.2986 2.9754 3.9699 0.9232 3034239 ChemDiv3_011118 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2N3CCCC3)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J09 compound treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 0.125 0.090626 0.2406 -0.1659 -0.3239 3120417 ChemDiv3_011119 CC1CCc2c(csc2C1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J10 compound treatment -0.833 -0.86548 -1.7525 -0.375 -0.40895 -1.0064 -0.316 -0.35037 -0.9303 -2.13 -0.9574 3120418 ChemDiv3_011120 CCS(=O)(=O)c1nc(c(NCCN2CCOCC2)s1)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J11 compound treatment -0.812 -0.84448 -1.71 -0.571 -0.60495 -1.4888 -0.5 -0.53437 -1.4189 -2.666 -0.9968 3034241 ChemDiv3_011121 Cc1c(C(=O)NC2CCCCC2)c(C)n3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J12 compound treatment -0.071 -0.10348 -0.2095 -0.077 -0.11095 -0.273 -0.167 -0.20137 -0.5347 -0.5873 -0.9236 3034304 ChemDiv3_011122 COc1cc(OC)c(cc1Cl)N(C)C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J13 compound treatment -0.059 -0.091478 -0.1852 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.18 0.2887 3034306 ChemDiv3_011123 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)[nH]ncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J14 compound treatment 0.474 0.44152 0.8941 0.25 0.21605 0.5317 0.75 0.71563 1.9002 1.9202 0.8864 3034307 ChemDiv3_011124 O=C(Nc1ccccc1C#N)c2cc3CSc4ccccc4-c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J15 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 1.25 1.2156 2.8834 1.6794 0.582 3034308 ChemDiv3_011125 COC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J16 compound treatment 0.565 0.53252 1.0783 0.545 0.51105 1.2577 2.615 2.5806 3.8973 3.5988 0.8498 3034310 ChemDiv3_011126 O=C(Cn1cccc1C(=O)c2ccccc2)NC3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J17 compound treatment -0.029 -0.061478 -0.1245 0.364 0.33005 0.8123 0.714 0.67963 1.8046 1.439 0.7257 3034312 ChemDiv3_011127 Fc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J18 compound treatment -0.647 -0.67948 -1.3759 -0.222 -0.25595 -0.6299 -0.062 -0.096374 -0.2559 -1.3058 -0.8508 3034313 ChemDiv3_011128 CC(C(=O)NCc1ccc(Cl)cc1)n2cccc2C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J19 compound treatment 0.333 0.30052 0.6085 0.5 0.46605 1.147 0.059 0.024626 0.0654 1.0513 0.8087 3034315 ChemDiv3_011129 COC(=O)c1cccc2[nH]ncc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J20 compound treatment 0.538 0.50552 1.0236 0.583 0.54905 1.3512 0.6 0.56563 1.5019 2.2383 0.9883 3120419 ChemDiv3_011130 O=C(N1CCC2(CC1)OCCO2)c3ccc4nc(sc4c3)N5CCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J21 compound treatment 0.467 0.43452 0.8799 0.077 0.043054 0.106 0.385 0.35063 0.931 1.1067 0.861 3034316 ChemDiv3_011131 Cc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J22 compound treatment 2.2 2.1675 2.803 2.143 2.1091 3.3719 0.7 0.66563 1.7674 4.5855 0.9699 3120420 ChemDiv3_011132 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)c3ncnc4c3sc5cccc(F)c54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J23 mock treatment 0.529 0.49652 1.0054 0.0 -0.033946 -0.0835 0.235 0.20063 0.5327 0.8398 0.7361 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 J24 mock treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 -0.1567 -0.4669 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K01 compound treatment 0.4 0.36752 0.7442 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 0.1994 0.2461 3034318 ChemDiv3_011133 S=c1[nH]c(nc2Oc3ccccc3Cc21)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K02 compound treatment 3.438 3.4055 3.2282 2.6 2.5661 3.6061 2.077 2.0426 3.5952 6.0215 0.9987 3120421 ChemDiv3_011134 COc1cc2c(N3C(=O)CCC3=O)c4c(=O)oc(C)cn4c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K03 compound treatment 0.762 0.72952 1.4772 0.2 0.16605 0.4087 0.143 0.10863 0.2884 1.2553 0.8049 3120422 ChemDiv3_011135 COc1ccc2ncc(c(N3CCC(CC3)C(=O)N)c2c1)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K04 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 1.0 0.96563 2.564 3.4669 0.9764 3034321 ChemDiv3_011136 COC(CN(C)C(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K05 compound treatment 0.824 0.79152 1.6028 1.182 1.1481 2.5991 1.154 1.1196 2.7688 4.0245 0.9764 3120592 ChemDiv3_011137 CC1(C)CC(=O)N(CC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F)c4ccccc4S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K06 compound treatment 0.642 0.60952 1.2342 2.167 2.1331 3.3857 3.083 3.0486 4.1015 5.0354 0.9223 3034323 ChemDiv3_011138 COc1ccc(CNC(=O)Cc2cccs2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K07 compound treatment 1.0 0.96752 1.9592 0.846 0.81205 1.9985 1.167 1.1326 2.7849 3.8928 0.986 3120593 ChemDiv3_011139 COC(=O)c1cc2sccc2n1CC(=O)N(C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K08 compound treatment 1.071 1.0385 2.0337 2.417 2.3831 3.5191 3.083 3.0486 4.1015 5.5739 0.9653 3034326 ChemDiv3_011140 O=C(Cn1ncc2ccccc12)N3CCC4(CC3)OCCO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K09 compound treatment 0.133 0.10052 0.2036 0.455 0.42105 1.0362 0.583 0.54863 1.4567 1.5568 0.8653 3120594 ChemDiv3_011141 CCC(C(=O)N1CCCC1)n2c(cc3sccc23)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K10 compound treatment 0.813 0.78052 1.5805 1.357 1.3231 2.7824 0.857 0.82263 2.1843 3.78 0.9756 1337626 ChemDiv3_011142 OC(=O)C1CCC2(C1)NC(=O)NC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K11 compound treatment -1.0 -1.0325 -2.0907 0.643 0.60905 1.4989 -0.308 -0.34237 -0.9091 -0.8665 -0.3176 3120595 ChemDiv3_011143 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K12 compound treatment 0.6 0.56752 1.1492 1.846 1.8121 3.1839 1.571 1.5366 3.2091 4.3545 0.9336 3034329 ChemDiv3_011144 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K13 compound treatment 1.0 0.96752 1.9592 0.909 0.87505 2.1535 0.636 0.60163 1.5975 3.2968 0.9928 3120596 ChemDiv3_011145 O=C(NCCc1ccccc1)c2ccc3N4CCCC4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K14 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 -0.083 -0.11737 -0.3117 -0.6214 -0.8091 3120597 ChemDiv3_011146 CC(C)Oc1ccc(CNC(=O)Cn2nc(C)n3c4ccoc4cc3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K15 compound treatment 0.316 0.28352 0.5741 0.071 0.037054 0.0912 0.143 0.10863 0.2884 0.5506 0.8485 3034331 ChemDiv3_011147 CC1CC(C)CN(C1)C(=O)C2CCN(CC2)c3nc4c(C)cc(C)cc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K16 compound treatment 1.136 1.1035 2.098 1.154 1.1201 2.5673 1.714 1.6796 3.3314 4.6169 0.9823 3120598 ChemDiv3_011148 Cc1sc(c(C#N)c1C)n2cccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K17 compound treatment 0.688 0.65552 1.3274 0.273 0.23905 0.5883 0.583 0.54863 1.4567 1.9471 0.9467 3120599 ChemDiv3_011149 CC1CCC(CC1)NC(=O)Cn2ncn3c4ccsc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K18 compound treatment -0.182 -0.21448 -0.4343 -0.667 -0.70095 -1.7251 -0.75 -0.78437 -2.0827 -2.4492 -0.8942 3034333 ChemDiv3_011150 CCc1ccc(NC(=O)Nc2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K19 compound treatment 1.0 0.96752 1.9592 1.909 1.8751 3.2267 1.917 1.8826 3.4862 5.0068 0.9744 3033201 ChemDiv3_011151 CCC(C)NC(=O)Cn1ncn2c3cc(C)sc3cc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K20 compound treatment 0.714 0.68152 1.38 0.5 0.46605 1.147 0.615 0.58063 1.5417 2.3491 0.9929 3033202 ChemDiv3_011152 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)NCc4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K21 compound treatment 0.933 0.90052 1.8235 2.091 2.0571 3.3414 2.231 2.1966 3.6909 5.1129 0.9643 3033204 ChemDiv3_011153 COc1ccccc1c2c(C)nn3c(SCC(=O)NCc4ccc5OCOc5c4)cc(C)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K22 compound treatment 2.714 2.6815 3.0101 1.929 1.8951 3.2399 2.385 2.3506 3.7787 5.7901 0.9954 3033206 ChemDiv3_011154 COc1cccc(CNC(=O)Cn2ncn3cccc3c2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K23 mock treatment 0.455 0.42252 0.8556 0.231 0.19705 0.485 0.071 0.036626 0.0973 0.8301 0.84 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 K24 mock treatment 0.188 0.15552 0.3149 0.308 0.27405 0.6745 0.214 0.17963 0.477 0.8466 0.9576 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L01 compound treatment 0.118 0.085522 0.1732 0.714 0.68005 1.6736 0.1 0.065626 0.1743 1.1669 0.6898 3033207 ChemDiv3_011155 COC(=O)CN1C(=O)CSc2ncccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L02 compound treatment -0.429 -0.46148 -0.9345 -0.143 -0.17695 -0.4355 -0.182 -0.21637 -0.5745 -1.1226 -0.9512 3033209 ChemDiv3_011156 Fc1ccc(cc1)n2ncc3c(=O)n(CC=C)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L03 compound treatment 1.308 1.2755 2.2518 1.5 1.4661 2.9146 1.0 0.96563 2.564 4.4631 0.9945 3033211 ChemDiv3_011157 CC1CCC(CC1)NC(=O)c2ccc(CSc3nc4ccncc4[nH]3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L04 compound treatment 0.867 0.83452 1.6898 0.273 0.23905 0.5883 0.273 0.23863 0.6336 1.6811 0.8856 3120600 ChemDiv3_011158 CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L05 compound treatment 0.295 0.26252 0.5316 0.167 0.13305 0.3275 0.636 0.60163 1.5975 1.4183 0.8269 3033213 ChemDiv3_011159 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L06 compound treatment 1.0 0.96752 1.9592 0.692 0.65805 1.6195 1.214 1.1796 2.8415 3.7067 0.9722 3120601 ChemDiv3_011160 O=C(CC1CCCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L07 compound treatment -0.4 -0.43248 -0.8757 -0.583 -0.61695 -1.5183 0.0 -0.034374 -0.0913 -1.4349 -0.8175 3120602 ChemDiv3_011161 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)NCCc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L08 compound treatment 0.833 0.80052 1.621 0.923 0.88905 2.188 2.714 2.6796 3.9443 4.4764 0.9339 3033215 ChemDiv3_011162 CNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L09 compound treatment 0.118 0.085522 0.1732 0.071 0.037054 0.0912 -0.143 -0.17737 -0.471 -0.1193 -0.2339 3033217 ChemDiv3_011163 Clc1ccccc1C2SCC3Nc4ccccc4CN23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L10 compound treatment 0.429 0.39652 0.8029 1.375 1.3411 2.7998 1.0 0.96563 2.564 3.5603 0.9175 3120603 ChemDiv3_011164 CCS(=O)(=O)c1nc(c(NCc2ccc(OC)cc2)s1)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L11 compound treatment 1.216 1.1835 2.1722 2.368 2.3341 3.4943 7.636 7.6016 5.0212 6.1706 0.9505 3033219 ChemDiv3_011165 CCn1cc(CCCC(=O)O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L12 compound treatment 0.4 0.36752 0.7442 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 0.9419 0.7682 3120604 ChemDiv3_011166 CN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cccc(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L13 compound treatment 0.25 0.21752 0.4405 -0.075 -0.10895 -0.2681 -0.2 -0.23437 -0.6223 -0.2598 -0.3214 3033220 ChemDiv3_011167 CCOC(=O)c1cc(C)n(c1C)S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L14 compound treatment 0.5 0.46752 0.9467 0.583 0.54905 1.3512 0.364 0.32963 0.8752 1.832 0.9809 3120605 ChemDiv3_011168 OC(=O)C1C2CC3CC(C2)CC1(C3)n4ncc(N5CCOCC5)c(Cl)c4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L15 compound treatment 0.429 0.39652 0.8029 0.615 0.58105 1.43 0.333 0.29863 0.7929 1.747 0.959 3120606 ChemDiv3_011169 COC(=O)c1c(C)nn(c1n2c(C)ccc2C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L16 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0949 0.2629 3033223 ChemDiv3_011170 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L17 compound treatment 0.04 0.0075225 0.0152 0.333 0.29905 0.736 0.364 0.32963 0.8752 0.939 0.8211 3120607 ChemDiv3_011171 Cn1c2ccccc2c3cnn(CC(=O)O)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L18 compound treatment -0.357 -0.38948 -0.7887 -0.333 -0.36695 -0.9031 -0.412 -0.44637 -1.1852 -1.661 -0.9852 3120608 ChemDiv3_011172 CC(C)NC(=O)C(C)n1cccc1C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L19 compound treatment 8.313 8.2805 3.8824 6.077 6.0431 4.4703 7.077 7.0426 4.9574 7.6846 0.9951 3033225 ChemDiv3_011173 OC(=O)CCn1c2ccccc2c3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L20 compound treatment 0.154 0.12152 0.2461 0.409 0.37505 0.923 0.238 0.20363 0.5407 0.9871 0.8993 3120609 ChemDiv3_011174 CCc1ccccc1NC(=O)c2ccc3nc(sc3c2)N4CCC(C)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L21 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0699 -0.5184 3033226 ChemDiv3_011175 CCOC(=O)CCCn1c(=O)c2cccn2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L22 compound treatment 2.0 1.9675 2.7054 1.944 1.9101 3.2497 2.0 1.9656 3.5441 5.4844 0.994 3120610 ChemDiv3_011176 Fc1cccc2sc3c(ncnc3c12)N4CCCC(C4)C(=O)NCCc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L23 mock treatment 0.703 0.67052 1.3578 -0.048 -0.081946 -0.2017 2.556 2.5216 3.8682 2.9008 0.7067 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 L24 mock treatment 0.25 0.21752 0.4405 0.526 0.49205 1.211 0.067 0.032626 0.0866 1.0035 0.777 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M01 compound treatment -0.118 -0.15048 -0.3047 -0.5 -0.53395 -1.3141 -0.286 -0.32037 -0.8507 -1.4257 -0.894 3033228 ChemDiv3_011177 CC1(C)CC(=O)c2sc3nc(cn3c2C1)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M02 compound treatment 0.188 0.15552 0.3149 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.5981 0.6828 3120611 ChemDiv3_011178 Cc1cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)ccc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M03 compound treatment 0.714 0.68152 1.38 0.333 0.29905 0.736 0.917 0.88263 2.3436 2.5748 0.9138 3033287 ChemDiv3_011179 CCN(CC)c1c(cnc2ccccc12)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M04 compound treatment 1.026 0.99352 1.987 0.8 0.76605 1.8853 2.545 2.5106 3.8627 4.4658 0.9431 3033289 ChemDiv3_011180 CC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3CCCCc23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M05 compound treatment 0.333 0.30052 0.6085 -0.417 -0.45095 -1.1098 -0.25 -0.28437 -0.7551 -0.7254 -0.4922 3033290 ChemDiv3_011181 Fc1cccc(Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5ccco5)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M06 compound treatment 0.235 0.20252 0.4101 0.273 0.23905 0.5883 0.636 0.60163 1.5975 1.4987 0.8559 3033292 ChemDiv3_011182 Cc1ccccc1CNC(=O)Cn2ncc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M07 compound treatment 0.895 0.86252 1.7465 0.5 0.46605 1.147 0.4 0.36563 0.9708 2.2311 0.9683 3033293 ChemDiv3_011183 CCC1CCCCN1C(=O)Cn2c(cc3sc(Cl)cc23)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M08 compound treatment 0.5 0.46752 0.9467 0.727 0.69305 1.7056 0.769 0.73463 1.9506 2.6575 0.9633 3033294 ChemDiv3_011184 CCc1ccc(NC(=O)Cn2ncc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M09 compound treatment 1.214 1.1815 2.1704 0.364 0.33005 0.8123 0.538 0.50363 1.3372 2.4941 0.9322 3120612 ChemDiv3_011185 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M10 compound treatment 0.357 0.32452 0.6571 0.364 0.33005 0.8123 0.571 0.53663 1.4249 1.671 0.9457 3033296 ChemDiv3_011186 OC(=O)c1ccc(cc1)n2c(cc3CCCCc32)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M11 compound treatment 0.462 0.42952 0.8698 0.25 0.21605 0.5317 0.867 0.83263 2.2108 2.0856 0.8567 3120613 ChemDiv3_011187 Cc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M12 compound treatment 0.286 0.25352 0.5134 0.182 0.14805 0.3644 0.091 0.056626 0.1504 0.5936 0.9171 3033299 ChemDiv3_011188 CCn1c(cc2sc(Cl)cc12)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M13 compound treatment 0.529 0.49652 1.0054 0.364 0.33005 0.8123 0.571 0.53663 1.4249 1.8721 0.9731 3120614 ChemDiv3_011189 CC1CCCCC1NC(=O)c2ccc3N4CCCC4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M14 compound treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.438 0.40363 1.0717 0.3268 0.283 3033301 ChemDiv3_011190 CCc1n[nH]c(=O)c2cc3oc(C)cc3n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M15 compound treatment 0.864 0.83152 1.6838 1.091 1.0571 2.4928 0.75 0.71563 1.9002 3.5084 0.986 3120615 ChemDiv3_011191 CCCNC(=O)C1CCCN(C1)c2nc3c(C)cc(C)cc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M16 compound treatment -0.275 -0.30748 -0.6226 0.353 0.31905 0.7852 -0.333 -0.36737 -0.9755 -0.4693 -0.3356 3033303 ChemDiv3_011192 Clc1ccc(CNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M17 compound treatment 0.826 0.79352 1.6068 0.364 0.33005 0.8123 0.2 0.16563 0.4398 1.6506 0.8906 3120616 ChemDiv3_011193 CCC(C(=O)NC1CCCc2ccccc12)n3nc(C)n4c5ccsc5cc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M18 compound treatment -0.053 -0.085478 -0.1731 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.0828 -0.3713 3033305 ChemDiv3_011194 CC1CCCC(NC(=O)Nc2cccs2)C1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M19 compound treatment 2.333 2.3005 2.8621 1.867 1.8331 3.1984 1.875 1.8406 3.4558 5.4942 0.9971 3120617 ChemDiv3_011195 Cc1cc2c(cc3c(=O)n(CC(=O)NCCN4CCOCC4)ncn23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M20 compound treatment 0.333 0.30052 0.6085 -0.091 -0.12495 -0.3075 0.214 0.17963 0.477 0.4492 0.5398 3120618 ChemDiv3_011196 Cc1cc(C)cc(NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M21 compound treatment 0.5 0.46752 0.9467 0.545 0.51105 1.2577 0.357 0.32263 0.8567 1.7673 0.9861 3033306 ChemDiv3_011197 COC(=O)c1c(sc2CCCCc12)N3C(=O)CCC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M22 compound treatment 0.333 0.30052 0.6085 -0.462 -0.49595 -1.2205 -0.353 -0.38737 -1.0286 -0.9472 -0.5545 3033307 ChemDiv3_011198 O=C(Cn1ncn2cccc2c1=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M23 mock treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.1916 0.2171 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 M24 mock treatment -0.071 -0.10348 -0.2095 0.091 0.057054 0.1404 0.182 0.14763 0.392 0.1864 0.3999 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N01 compound treatment 0.095 0.062522 0.1266 0.0 -0.033946 -0.0835 -0.333 -0.36737 -0.9755 -0.5383 -0.5453 3120619 ChemDiv3_011199 COc1ccc(cc1)C2=NN(CC(=O)Nc3cc(C)ccc3C)C(=O)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N02 compound treatment 0.111 0.078522 0.159 0.25 0.21605 0.5317 0.308 0.27363 0.7265 0.8183 0.895 3033310 ChemDiv3_011200 CCOC(=O)C(C)n1cnc2n(ncc2c1=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N03 compound treatment 1.263 1.2305 2.2136 0.5 0.46605 1.147 -0.083 -0.11737 -0.3117 1.7603 0.7006 1722020 ChemDiv3_011201 CCOC(=O)C1CCCN(C1)C(=S)Nc2ccc(OCC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N04 compound treatment -0.25 -0.28248 -0.572 -0.143 -0.17695 -0.4355 0.077 0.042626 0.1132 -0.5163 -0.7095 3120782 ChemDiv3_011202 CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N05 compound treatment 1.074 1.0415 2.0368 0.333 0.29905 0.736 0.769 0.73463 1.9506 2.727 0.9356 3033313 ChemDiv3_011203 COc1cccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N06 compound treatment 0.136 0.10352 0.2096 0.875 0.84105 2.0699 0.5 0.46563 1.2364 2.0299 0.8388 3120783 ChemDiv3_011204 O=C(CCC1CCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N07 compound treatment 0.125 0.092522 0.1874 0.25 0.21605 0.5317 0.571 0.53663 1.4249 1.2378 0.8078 3033315 ChemDiv3_011205 CN(C1CCCCC1)S(=O)(=O)N2CCCC(C2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N08 compound treatment 1.417 1.3845 2.3389 1.0 0.96605 2.3775 0.857 0.82263 2.1843 3.9841 0.9993 3120784 ChemDiv3_011206 CN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N09 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.421 0.6978 3033368 ChemDiv3_011207 CCOC(=O)C(C)n1ncn2cccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N10 compound treatment 2.6 2.5675 2.9688 2.917 2.8831 3.7396 2.294 2.2596 3.7277 6.0252 0.9947 3033370 ChemDiv3_011208 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)Nc3cccc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N11 compound treatment 0.438 0.40552 0.8212 0.571 0.53705 1.3217 0.6 0.56563 1.5019 2.1043 0.973 3033372 ChemDiv3_011209 COc1cc(N)c(C#N)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N12 compound treatment 0.067 0.034522 0.0699 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.1582 0.4991 3033374 ChemDiv3_011210 CC(C)CCNC(=O)c1ccc2c(=O)n3CCCCCc3nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N13 compound treatment 0.35 0.31752 0.643 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.7875 0.7572 3033375 ChemDiv3_011211 Cc1cc(C(=O)O)c(C)n1S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N14 compound treatment -0.647 -0.67948 -1.3759 -0.455 -0.48895 -1.2033 -0.364 -0.39837 -1.0578 -2.0998 -0.9943 3033377 ChemDiv3_011212 C1CC1Nc2nc3ccccc3n4nnnc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N15 compound treatment 2.158 2.1255 2.7834 2.231 2.1971 3.4216 0.692 0.65763 1.7462 4.5906 0.9677 3033378 ChemDiv3_011213 Cc1nn(CCCC(=O)O)c(=O)c2c3ccccc3sc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N16 compound treatment 4.368 4.3355 3.4308 0.154 0.12005 0.2955 3.0 2.9656 4.0684 4.5002 0.8443 3033380 ChemDiv3_011214 CC1CCCCN1CCCNC(=O)Cn2cccc2C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N17 compound treatment 4.833 4.8005 3.5107 5.077 5.0431 4.3113 6.929 6.8946 4.9393 7.3677 0.9907 3120785 ChemDiv3_011215 CCN1CCC(=CC1)c2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N18 compound treatment -0.273 -0.30548 -0.6186 0.176 0.14205 0.3496 -0.375 -0.40937 -1.087 -0.7829 -0.6028 3120786 ChemDiv3_011216 COc1ccccc1CNC(=O)C(C)n2cccc2C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N19 compound treatment 0.286 0.25352 0.5134 1.1 1.0661 2.5037 1.25 1.2156 2.8834 3.4066 0.8841 3033383 ChemDiv3_011217 CC(C(=O)O)n1c2ccccc2c3cnn(C)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N20 compound treatment 0.6 0.56752 1.1492 0.727 0.69305 1.7056 1.833 1.7986 3.4246 3.6254 0.9076 3120787 ChemDiv3_011218 CC1CCN(CC1)c2nc3ccc(cc3s2)C(=O)Nc4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N21 compound treatment 0.111 0.078522 0.159 0.308 0.27405 0.6745 0.0 -0.034374 -0.0913 0.4285 0.6131 3033385 ChemDiv3_011219 O=c1n(C/C=C/c2ccccc2)cnc3n(ncc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N22 compound treatment 0.222 0.18952 0.3838 2.727 2.6931 3.662 1.167 1.1326 2.7849 3.9437 0.8542 3120788 ChemDiv3_011220 CC(NCc1ccc(s1)C(=O)O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N23 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.3232 0.6572 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 N24 mock treatment 0.133 0.10052 0.2036 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.126 0.5102 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O01 compound treatment 2.067 2.0345 2.7394 0.667 0.63305 1.558 1.25 1.2156 2.8834 4.1458 0.9706 3120789 ChemDiv3_011221 Cc1ccc(cc1)C(=O)c2cnc3ccccc3c2N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O02 compound treatment 0.737 0.70452 1.4266 0.5 0.46605 1.147 0.231 0.19663 0.5221 1.7873 0.9389 3033387 ChemDiv3_011222 CCOC(=O)C1CCCN(C1)C(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O03 compound treatment 0.15 0.11752 0.238 0.154 0.12005 0.2955 0.417 0.38263 1.016 0.8945 0.8249 3120790 ChemDiv3_011223 COc1ccc(cc1)N2CCN(CC2)c3c(cnc4ccc(Cl)cc34)S(=O)(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O04 compound treatment 0.13 0.097522 0.1975 0.091 0.057054 0.1404 0.231 0.19663 0.5221 0.4965 0.8626 3120791 ChemDiv3_011224 CCOc1ccc(CCNC(=O)c2c(C)c(C)sc2n3cccc3)cc1OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O05 compound treatment 1.778 1.7455 2.5823 1.25 1.2161 2.6734 1.385 1.3506 3.0301 4.7838 0.9976 3033389 ChemDiv3_011225 COC(=O)c1cc2occc2n1CC(=O)N(C)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O06 compound treatment 0.769 0.73652 1.4914 0.545 0.51105 1.2577 0.643 0.60863 1.616 2.5202 0.9948 3120792 ChemDiv3_011226 O=C(Cn1ncc2ccccc12)N3CCC(Cc4ccccc4)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O07 compound treatment 1.154 1.1215 2.1151 1.0 0.96605 2.3775 1.077 1.0426 2.6699 4.1353 0.9955 3033391 ChemDiv3_011227 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N3CCCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O08 compound treatment 2.929 2.8965 3.0823 2.364 2.3301 3.4923 1.462 1.4276 3.1072 5.5898 0.9983 3120793 ChemDiv3_011228 Brc1ccc(NC(=O)Cn2ncc3ccccc23)nc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O09 compound treatment 0.4 0.36752 0.7442 0.417 0.38305 0.9427 0.308 0.27363 0.7265 1.3934 0.9927 3120794 ChemDiv3_011229 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NCCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O10 compound treatment 2.214 2.1815 2.8094 1.571 1.5371 2.9752 1.429 1.3946 3.0747 5.1149 0.9993 3033393 ChemDiv3_011230 O=C1Nc2ncccc2OC1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O11 compound treatment 0.25 0.21752 0.4405 0.385 0.35105 0.864 0.077 0.042626 0.1132 0.8185 0.8383 3120795 ChemDiv3_011231 CC(NC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O12 compound treatment -0.471 -0.50348 -1.0195 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.9268 -0.8153 3033395 ChemDiv3_011232 COC(=O)c1cc2oc3ccccc3c2n1Cc4nc(oc4C)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O13 compound treatment 2.333 2.3005 2.8621 1.0 0.96605 2.3775 0.917 0.88263 2.3436 4.3781 0.9956 3120796 ChemDiv3_011233 Clc1ccc(CNC(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O14 compound treatment 0.9 0.86752 1.7567 0.643 0.60905 1.4989 1.692 1.6576 3.3133 3.7926 0.9391 3033397 ChemDiv3_011234 CCc1cc2[nH]c(cc2s1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O15 compound treatment -0.048 -0.080478 -0.163 -0.308 -0.34195 -0.8415 -0.077 -0.11137 -0.2957 -0.7507 -0.8279 3120797 ChemDiv3_011235 Cc1cc(C)c2nc(sc2c1)N3CCCC(C3)C(=O)NC4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O16 compound treatment 0.5 0.46752 0.9467 0.455 0.42105 1.0362 0.417 0.38263 1.016 1.7314 0.9993 3033453 ChemDiv3_011236 CC1CCN(CC1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O17 compound treatment 1.895 1.8625 2.6493 1.308 1.2741 2.7336 1.333 1.2986 2.9754 4.8257 0.9988 3033454 ChemDiv3_011237 CCC(C(=O)NC1CCCC(C)C1C)n2nc(C)n3c4ccsc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O18 compound treatment 0.385 0.35252 0.7138 0.455 0.42105 1.0362 0.333 0.29863 0.7929 1.4682 0.9872 3033456 ChemDiv3_011238 Cc1ccc(NC(=O)Nc2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O19 compound treatment 3.2 3.1675 3.1639 3.333 3.2991 3.8882 3.357 3.3226 4.2029 6.498 0.9933 3033458 ChemDiv3_011239 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c4cc(C)sc4cc3c2=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O20 compound treatment -0.357 -0.38948 -0.7887 -0.385 -0.41895 -1.031 -0.385 -0.41937 -1.1135 -1.6935 -0.9902 3033460 ChemDiv3_011240 COc1cccc(NCc2cn(nc2c3cccs3)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O21 compound treatment 1.0 0.96752 1.9592 0.6 0.56605 1.3931 1.077 1.0426 2.6699 3.4769 0.9678 3033461 ChemDiv3_011241 COC(=O)c1c(C)c(C)sc1n2cccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O22 compound treatment -0.12 -0.15248 -0.3088 -0.062 -0.095946 -0.2361 -0.118 -0.15237 -0.4046 -0.5482 -0.9771 3120798 ChemDiv3_011242 Cc1ccccc1CNC(=O)c2c(C)nc3ccccn3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O23 mock treatment 0.125 0.092522 0.1874 0.077 0.043054 0.106 0.067 0.032626 0.0866 0.2194 0.9454 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 O24 mock treatment 0.053 0.020522 0.0416 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.195 -0.6288 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P01 compound treatment 1.684 1.6515 2.5246 -0.04 -0.073946 -0.182 0.091 0.056626 0.1504 1.4393 0.5676 3033463 ChemDiv3_011243 FC(F)(F)c1cccc(NC(=O)CCN2N=C(CCC2=O)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P02 compound treatment 0.2 0.16752 0.3392 0.25 0.21605 0.5317 0.364 0.32963 0.8752 1.0082 0.9345 3120799 ChemDiv3_011244 Cc1ccc(cc1C)n2ncc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P03 compound treatment 2.133 2.1005 2.7715 0.875 0.84105 2.0699 0.615 0.58063 1.5417 3.6853 0.9731 3033465 ChemDiv3_011245 COC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P04 compound treatment 1.267 1.2345 2.2171 2.273 2.2391 3.4445 1.818 1.7836 3.4132 5.2393 0.9826 3120800 ChemDiv3_011246 COc1ccc(Cl)cc1C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P05 compound treatment 0.404 0.37152 0.7523 0.385 0.35105 0.864 0.727 0.69263 1.8391 1.995 0.9207 3120801 ChemDiv3_011247 Cn1c(SCc2ccc(F)cc2)nc3ccc(cc13)C(=O)NCCc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P06 compound treatment 0.476 0.44352 0.8981 0.667 0.63305 1.558 0.25 0.21563 0.5725 1.7486 0.9265 3033468 ChemDiv3_011248 C/C(=C/c1ccccc1)/C(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P07 compound treatment 0.313 0.28052 0.568 0.083 0.049054 0.1207 0.154 0.11963 0.3176 0.581 0.8778 3120802 ChemDiv3_011249 Cc1cc(c2ccco2)n(CC(=O)NCc3ccccc3Cl)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P08 compound treatment 0.276 0.24352 0.4931 0.391 0.35705 0.8787 0.348 0.31363 0.8328 1.2728 0.9737 3033470 ChemDiv3_011250 CCN1CCN(CC1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P09 compound treatment -0.118 -0.15048 -0.3047 -0.062 -0.095946 -0.2361 -0.143 -0.17737 -0.471 -0.5842 -0.9598 3120803 ChemDiv3_011251 CCOC(=O)c1oc2CC(C)(C)CC(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P10 compound treatment 0.125 0.092522 0.1874 0.941 0.90705 2.2323 0.5 0.46563 1.2364 2.1108 0.825 3120804 ChemDiv3_011252 O=C(N1CCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P11 compound treatment 0.125 0.092522 0.1874 1.357 1.3231 2.7824 0.444 0.40963 1.0877 2.3425 0.7826 3033472 ChemDiv3_011253 Cc1ccc2OCC(=O)N(CCCC(=O)N3CCCCC3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P12 compound treatment -0.435 -0.46748 -0.9466 -0.2 -0.23395 -0.5758 -0.067 -0.10137 -0.2692 -1.0343 -0.9072 3120805 ChemDiv3_011254 CCOc1ccc(CCNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P13 compound treatment 0.353 0.32052 0.649 0.333 0.29905 0.736 -0.077 -0.11137 -0.2957 0.6289 0.6136 3033474 ChemDiv3_011255 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)O)ncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P14 compound treatment 0.563 0.53052 1.0743 0.167 0.13305 0.3275 0.455 0.42063 1.1169 1.4541 0.9181 3120806 ChemDiv3_011256 Cc1nc2ccc(cc2s1)S(=O)(=O)NC(C(=O)Nc3ccccc3C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P15 compound treatment 1.6 1.5675 2.4699 1.286 1.2521 2.7111 1.917 1.8826 3.4862 5.0041 0.9889 3120807 ChemDiv3_011257 CCN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)c3ccc4n(C5CCCC5)c(C)nc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P16 compound treatment 2.286 2.2535 2.8417 2.0 1.9661 3.2856 1.636 1.6016 3.2662 5.4233 0.9979 3033476 ChemDiv3_011258 CN1CCN(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P17 compound treatment 0.217 0.18452 0.3736 0.231 0.19705 0.485 0.273 0.23863 0.6336 0.8615 0.9778 1041646 ChemDiv3_011259 Cn1c(cc2ccccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P18 compound treatment 0.333 0.30052 0.6085 0.667 0.63305 1.558 1.619 1.5846 3.2515 3.1281 0.8555 3120808 ChemDiv3_011260 O=C(NCc1ccccn1)c2ccc3nc(sc3c2)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P19 compound treatment -0.118 -0.15048 -0.3047 -0.231 -0.26495 -0.652 -0.231 -0.26537 -0.7046 -0.9592 -0.9523 3033479 ChemDiv3_011261 CC1CN(C(=O)n2ccnc2)c3cc(C)ccc3O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P20 compound treatment 1.0 0.96752 1.9592 0.806 0.77205 1.9001 -0.111 -0.14537 -0.386 2.0053 0.7275 3120989 ChemDiv3_011262 Cc1cccc(N2CCN(CCNC(=O)c3ccc4nc(sc4c3)N5CCOCC5)CC2)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P21 compound treatment 0.056 0.023522 0.0476 0.294 0.26005 0.64 -0.25 -0.28437 -0.7551 -0.0389 -0.0393 3120990 ChemDiv3_011263 CC1CCN(CC1)C(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P22 compound treatment -0.711 -0.74348 -1.5055 -0.75 -0.78395 -1.9293 -0.842 -0.87637 -2.327 -3.3266 -0.9851 3033490 ChemDiv3_011264 OC(=O)c1ccc(CNCCc2ccccc2)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P23 mock treatment -0.043 -0.075478 -0.1528 -0.533 -0.56695 -1.3953 -0.187 -0.22137 -0.5878 -1.2332 -0.8104 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2032 P24 mock treatment 0.208 0.17552 0.3554 0.067 0.033054 0.0813 0.357 0.32263 0.8567 0.7468 0.8021 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A01 compound treatment -0.8 -0.83248 -1.6857 -0.636 -0.66995 -1.6488 -0.267 -0.30137 -0.8002 -2.3872 -0.9587 3033492 ChemDiv3_011265 CC(CCc1ccccc1)NCc2ccc(s2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A02 compound treatment 0.438 0.40552 0.8212 0.364 0.33005 0.8123 -0.059 -0.093374 -0.2479 0.7999 0.6771 3033494 ChemDiv3_011266 CC(C)NC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A03 compound treatment 0.308 0.27552 0.5579 0.333 0.29905 0.736 0.545 0.51063 1.3558 1.5298 0.9325 1135416 ChemDiv3_011267 CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A04 compound treatment 0.35 0.31752 0.643 0.647 0.61305 1.5088 0.545 0.51063 1.3558 2.0251 0.9517 3033498 ChemDiv3_011268 CCc1cccc(NC(=O)C2CCN(CC2)c3nn4c(=O)cc(C)nc4s3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A05 compound treatment 1.545 1.5125 2.4323 0.8 0.76605 1.8853 -0.071 -0.10537 -0.2798 2.3313 0.7544 3034261 ChemDiv3_011269 Cc1cccc(CSc2nc3ccncc3n2CC(=O)N4CCCC4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A06 compound treatment 1.111 1.0785 2.0737 1.545 1.5111 2.9533 1.538 1.5036 3.1791 4.7378 0.9851 3120991 ChemDiv3_011270 CCc1nn(C(C)C(=O)NCCN2CCN(CC2)c3cccc(C)c3C)c(=O)c4cc5occc5n14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A07 compound treatment 1.778 1.7455 2.5823 -0.308 -0.34195 -0.8415 1.5 1.4656 3.1436 2.82 0.6788 3034263 ChemDiv3_011271 Cc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A08 compound treatment 0.684 0.65152 1.3193 0.727 0.69305 1.7056 0.75 0.71563 1.9002 2.8435 0.9894 3120992 ChemDiv3_011272 CCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)c3cc4cc(C)ccc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A09 compound treatment 2.923 2.8905 3.0804 1.667 1.6331 3.0525 2.0 1.9656 3.5441 5.587 0.9976 3120993 ChemDiv3_011273 COc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NC4CCCC4)nc5ccncc25)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A10 compound treatment -0.4 -0.43248 -0.8757 1.5 1.4661 2.9146 0.583 0.54863 1.4567 2.0182 0.5982 3034269 ChemDiv3_011274 CCn1c(cc2oc3ccccc3c12)C(=O)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A11 compound treatment -0.8 -0.83248 -1.6857 -0.455 -0.48895 -1.2033 -0.6 -0.63437 -1.6844 -2.6405 -0.9891 3120994 ChemDiv3_011275 Cn1c2ccccc2c3cnn(CC(=O)NCc4ccc5OCOc5c4)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A12 compound treatment 0.615 0.58252 1.1796 0.917 0.88305 2.1732 0.667 0.63263 1.6798 2.9056 0.972 3120995 ChemDiv3_011276 CC(NC(=O)Cn1ncc2c(C)n(Cc3ccc(F)cc3)c(C)c2c1=O)c4ccc5OCCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A13 compound treatment 0.474 0.44152 0.8941 0.182 0.14805 0.3644 -0.125 -0.15937 -0.4232 0.4822 0.4575 3034274 ChemDiv3_011277 CNC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A14 compound treatment 0.688 0.65552 1.3274 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 0.5474 0.4018 3034277 ChemDiv3_011278 Nc1nc(CNC(=O)c2ccccc2)n[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A15 compound treatment 0.194 0.16152 0.3271 0.231 0.19705 0.485 0.077 0.042626 0.1132 0.5342 0.8966 3120996 ChemDiv3_011279 CC1CCc2nn(CC(=O)N3CCCC3)cc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A16 compound treatment -0.184 -0.21648 -0.4384 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 -0.2145 -0.4555 3033160 ChemDiv3_011280 c1csc(c1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A17 compound treatment 1.208 1.1755 2.165 0.692 0.65805 1.6195 0.333 0.29863 0.7929 2.6428 0.938 3120997 ChemDiv3_011281 O=C(N1CCC2(CC1)OCCO2)c3cnn(c3n4cccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A18 compound treatment -0.227 -0.25948 -0.5254 0.071 0.037054 0.0912 -0.267 -0.30137 -0.8002 -0.7127 -0.7411 3033163 ChemDiv3_011282 CN(CCC#N)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A19 compound treatment 1.467 1.4345 2.3764 1.455 1.4211 2.8745 2.917 2.8826 4.0341 5.3607 0.9757 3120998 ChemDiv3_011283 Cc1nn(c(c1C(=O)N2CCCC2)n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A20 compound treatment -0.053 -0.085478 -0.1731 0.364 0.33005 0.8123 0.3 0.26563 0.7053 0.7762 0.7124 3120999 ChemDiv3_011284 CCN(CC)C(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A21 compound treatment 0.538 0.50552 1.0236 0.083 0.049054 0.1207 0.214 0.17963 0.477 0.9361 0.8242 3033170 ChemDiv3_011285 Clc1ccc(CCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A22 compound treatment 2.125 2.0925 2.7677 0.0 -0.033946 -0.0835 -0.095 -0.12937 -0.3435 1.3514 0.4843 3121000 ChemDiv3_011286 COc1ccc(cc1)n2nnc3c(SCC(=O)Nc4cccc(c4)C(F)(F)F)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A23 mock treatment 0.071 0.038522 0.078 -0.077 -0.11095 -0.273 0.25 0.21563 0.5725 0.218 0.341 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 A24 mock treatment 0.133 0.10052 0.2036 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.3905 0.9205 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B01 compound treatment 0.563 0.53052 1.0743 0.9 0.86605 2.1314 0.364 0.32963 0.8752 2.3561 0.9268 3033174 ChemDiv3_011287 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NC4CCCC4)c(C)nc23)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B02 compound treatment 0.235 0.20252 0.4101 0.25 0.21605 0.5317 0.273 0.23863 0.6336 0.9096 0.9852 3121001 ChemDiv3_011288 CN(CCCn1cnc2c3ccccc3[nH]c2c1=O)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B03 compound treatment 1.538 1.5055 2.4275 1.286 1.2521 2.7111 0.5 0.46563 1.2364 3.6806 0.9576 3121002 ChemDiv3_011289 CCC(C)NC(=O)CC(c1ccc(OC)cc1)n2cccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B04 compound treatment 1.7 1.6675 2.5347 0.818 0.78405 1.9296 1.364 1.3296 3.0083 4.3143 0.9847 3033180 ChemDiv3_011290 CCn1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)N3CCCC3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B05 compound treatment 0.607 0.57452 1.1634 0.0 -0.033946 -0.0835 0.571 0.53663 1.4249 1.4461 0.7853 3121003 ChemDiv3_011291 CCc1ccc(cc1)c2nc(C(=O)N)c3[nH]c(=O)n(c4ccccc4)c3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B06 compound treatment 0.217 0.18452 0.3736 0.188 0.15405 0.3791 0.063 0.028626 0.076 0.4785 0.8899 3121004 ChemDiv3_011292 Cc1ccc2n(CC(=O)OCc3ccccc3)c4nc5ccccc5nc4c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B07 compound treatment 0.429 0.39652 0.8029 0.556 0.52205 1.2848 1.833 1.7986 3.4246 3.1825 0.8499 3033248 ChemDiv3_011293 CCS(=O)(=O)NCCc1csc(C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B08 compound treatment 0.5 0.46752 0.9467 0.364 0.33005 0.8123 0.571 0.53663 1.4249 1.8382 0.9707 3121005 ChemDiv3_011294 CCCCn1c(CCNC(=O)C(C)C)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B09 compound treatment 0.353 0.32052 0.649 2.0 1.9661 3.2856 -0.625 -0.65937 -1.7508 1.2608 0.3336 3121006 ChemDiv3_011295 OC(=O)C1CC=CCC1C(=O)NCCc2csc(n2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B10 compound treatment -0.778 -0.81048 -1.6412 -0.286 -0.31995 -0.7874 -0.5 -0.53437 -1.4189 -2.2213 -0.9625 3033253 ChemDiv3_011296 C(Cn1c(nc2ccccc12)c3ccco3)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B11 compound treatment -0.143 -0.17548 -0.3553 0.154 0.12005 0.2955 0.25 0.21563 0.5725 0.296 0.4023 3121007 ChemDiv3_011297 O=C(CC1CCCCC1)NCc2cn3ccsc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B12 compound treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0947 -0.3642 3033257 ChemDiv3_011298 Cc1cccc(c1)c2nc3ccccc3n2CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B13 compound treatment 0.188 0.15552 0.3149 0.182 0.14805 0.3644 -0.083 -0.11737 -0.3117 0.2123 0.37 3121008 ChemDiv3_011299 Cc1csc2nc(CNS(=O)(=O)c3ccccc3)cn12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B14 compound treatment -0.25 -0.28248 -0.572 0.182 0.14805 0.3644 -0.083 -0.11737 -0.3117 -0.2998 -0.4017 3033260 ChemDiv3_011300 Clc1ccc(OCCn2cnc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B15 compound treatment -0.296 -0.32848 -0.6651 0.333 0.29905 0.736 0.643 0.60863 1.616 0.9739 0.5136 3121009 ChemDiv3_011301 Cc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c4cccc(Cl)c4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B16 compound treatment 1.895 1.8625 2.6493 0.417 0.38305 0.9427 1.0 0.96563 2.564 3.5542 0.934 3121010 ChemDiv3_011302 Cc1cccc(OCCn2c(nc3ccccc23)c4cccc(C)c4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B17 compound treatment 0.452 0.41952 0.8495 2.5 2.4661 3.5595 2.714 2.6796 3.9443 4.8228 0.8964 3033265 ChemDiv3_011303 CCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n3nc(cc13)c4ccccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B18 compound treatment -0.034 -0.066478 -0.1346 0.2 0.16605 0.4087 1.286 1.2516 2.9241 1.8464 0.6247 3121011 ChemDiv3_011304 CC(C)c1ccc(Cn2c(CCNC(=O)C)nc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B19 compound treatment 1.615 1.5825 2.4799 2.0 1.9661 3.2856 2.583 2.5486 3.8816 5.5698 0.9844 3033337 ChemDiv3_011305 CNC(=O)Nc1ccc2snnc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B20 compound treatment 1.154 1.1215 2.1151 -0.077 -0.11095 -0.273 0.3 0.26563 0.7053 1.4707 0.6547 1332733 ChemDiv3_011306 OC(=O)Cn1nnc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B21 compound treatment 1.533 1.5005 2.4239 1.308 1.2741 2.7336 2.563 2.5286 3.8717 5.2131 0.9793 3121012 ChemDiv3_011307 O=C(NC1=NCCS1)Nc2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B22 compound treatment 3.688 3.6555 3.2896 3.438 3.4041 3.9218 4.118 4.0836 4.4336 6.7232 0.9928 1020992 ChemDiv3_011308 CN1CCN(CC1)C(=O)c2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B23 mock treatment -0.211 -0.24348 -0.493 -0.2 -0.23395 -0.5758 -0.071 -0.10537 -0.2798 -0.7786 -0.9636 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 B24 mock treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.2174 -0.4839 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C01 compound treatment 2.067 2.0345 2.7394 1.167 1.1331 2.5822 1.455 1.4206 3.1004 4.8624 0.997 3121013 ChemDiv3_011309 O=C(CC(=O)Nc1ccccn1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C02 compound treatment -0.412 -0.44448 -0.9 -0.286 -0.31995 -0.7874 0.167 0.13263 0.3522 -0.7709 -0.6184 3121014 ChemDiv3_011310 CCCNC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C03 compound treatment 0.471 0.43852 0.888 0.538 0.50405 1.2405 0.364 0.32963 0.8752 1.7342 0.986 3033345 ChemDiv3_011311 COc1ccc(Cl)cc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C04 compound treatment 2.654 2.6215 2.9886 0.852 0.81805 2.0133 2.667 2.6326 3.9223 5.1524 0.9673 3121015 ChemDiv3_011312 CN(CC(=O)N1CCCCC1)c2nn3c(=O)cc(C)nc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C05 compound treatment -0.105 -0.13748 -0.2784 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.5657 -0.8358 3121016 ChemDiv3_011313 CCC(C(=O)NC1CCCC1)n2c(SCc3ccc(C)cc3)nc4ccncc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C06 compound treatment 3.077 3.0445 3.128 2.909 2.8751 3.7364 3.583 3.5486 4.2784 6.4333 0.9921 3033350 ChemDiv3_011314 CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C07 compound treatment -1.312 -1.3445 -2.7225 -0.4 -0.43395 -1.068 -1.2 -1.2344 -3.2776 -4.0807 -0.929 3121197 ChemDiv3_011315 FC(F)(F)c1cccc(CSc2nc3ccncc3n2CC(=O)NCCC4=CCCCC4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C08 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.308 0.27363 0.7265 0.4512 0.6102 3121198 ChemDiv3_011316 CCc1nn(Cc2ccccc2)c(=O)c3cc4cc(C)ccc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C09 compound treatment -0.5 -0.53248 -1.0782 -0.571 -0.60495 -1.4888 -0.615 -0.64937 -1.7242 -2.4776 -0.983 3121199 ChemDiv3_011317 Cc1c(CNCc2ccc(C)cc2)c(C(=O)O)c(C)n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C10 compound treatment -0.493 -0.52548 -1.0641 -0.176 -0.20995 -0.5167 -0.227 -0.26137 -0.694 -1.3133 -0.9576 3033421 ChemDiv3_011318 CC(C)NC(=O)Cn1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C11 compound treatment 0.75 0.71752 1.4529 0.692 0.65805 1.6195 0.5 0.46563 1.2364 2.4877 0.9941 3121200 ChemDiv3_011319 CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C12 compound treatment 0.563 0.53052 1.0743 0.533 0.49905 1.2282 0.143 0.10863 0.2884 1.4959 0.9027 3033423 ChemDiv3_011320 CCN(CC)C(=O)Cn1ncc2c(C)n(Cc3ccccc3F)c(C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C13 compound treatment 1.313 1.2805 2.256 1.167 1.1331 2.5822 0.667 0.63263 1.6798 3.7631 0.9856 3121201 ChemDiv3_011321 CCN(Cc1ccccc1)C(=O)Cn2ncc3c4ccccc4n(Cc5c(C)cc(C)cc5C)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C14 compound treatment 1.2 1.1675 2.1578 0.75 0.71605 1.7622 0.583 0.54863 1.4567 3.1043 0.9874 3121202 ChemDiv3_011322 CCOc1ccc(cc1)c2cc(NC(=O)Nc3ccc(F)cc3)c(s2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C15 compound treatment -0.062 -0.094478 -0.1913 0.231 0.19705 0.485 0.167 0.13263 0.3522 0.3729 0.5927 3033427 ChemDiv3_011323 CNC(=O)Cn1cc2CC(C)CCc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C16 compound treatment 0.121 0.088522 0.1793 -0.13 -0.16395 -0.4035 -0.25 -0.28437 -0.7551 -0.5654 -0.6464 3121203 ChemDiv3_011324 O=C(NCCN1CCC(Cc2ccccc2)CC1)c3ccc(s3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C17 compound treatment 0.316 0.28352 0.5741 0.75 0.71605 1.7622 0.286 0.25163 0.6681 1.7346 0.8805 3033430 ChemDiv3_011325 O=C(N1CCCCC1)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C18 compound treatment 3.0 2.9675 3.1046 2.5 2.4661 3.5595 2.786 2.7516 3.9771 6.1437 0.995 3121204 ChemDiv3_011326 CSc1ccc(CCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C19 compound treatment 1.333 1.3005 2.2724 0.5 0.46605 1.147 -0.214 -0.24837 -0.6595 1.5934 0.606 3033431 ChemDiv3_011327 CCOC(=O)N1CCC(CC1)NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C20 compound treatment 0.571 0.53852 1.0905 0.667 0.63305 1.558 0.714 0.67963 1.8046 2.5709 0.9807 3121205 ChemDiv3_011328 Fc1ccc(Cn2nnc3c(SCC(=O)OCc4ccccc4)ncnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C21 compound treatment 0.095 0.062522 0.1266 0.214 0.18005 0.4431 0.462 0.42763 1.1355 0.9845 0.8034 3121206 ChemDiv3_011329 CC(C)NC(=O)Cn1c2ccccc2c3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C22 compound treatment -0.018 -0.050478 -0.1022 0.643 0.60905 1.4989 0.294 0.25963 0.6894 1.2044 0.7286 3033502 ChemDiv3_011330 CCOC(=O)C(C)Sc1ncnc2n(nnc12)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C23 mock treatment 0.611 0.57852 1.1715 0.0 -0.033946 -0.0835 0.133 0.098626 0.2619 0.7793 0.6476 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 C24 mock treatment 0.176 0.14352 0.2906 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.27 0.6652 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D01 compound treatment 0.647 0.61452 1.2444 0.133 0.099054 0.2438 0.25 0.21563 0.5725 1.1897 0.8551 3121207 ChemDiv3_011331 CC(C)NC(=O)CCc1c(C)nc2c3c(C)cc(C)nc3nn2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D02 compound treatment 0.75 0.71752 1.4529 1.167 1.1331 2.5822 1.273 1.2386 2.9095 4.0095 0.9655 3033506 ChemDiv3_011332 CC1CCCCN1CCn2cnc3c4cc(C)ccc4[nH]c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D03 compound treatment 0.6 0.56752 1.1492 0.769 0.73505 1.809 0.455 0.42063 1.1169 2.3527 0.9735 3121208 ChemDiv3_011333 COc1ccc(cc1)C(CC(=O)Nc2cc(OC)cc(OC)c2)n3cccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D04 compound treatment 0.286 0.25352 0.5134 0.917 0.88305 2.1732 0.909 0.87463 2.3223 2.8919 0.8976 3121209 ChemDiv3_011334 CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)/C(=O)N3CCc4ccccc34)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D05 compound treatment 0.096 0.063522 0.1286 0.714 0.68005 1.6736 0.545 0.51063 1.3558 1.8233 0.845 3033508 ChemDiv3_011335 Cc1nc(CNS(=O)(=O)c2cccs2)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D06 compound treatment 0.611 0.57852 1.1715 0.714 0.68005 1.6736 0.438 0.40363 1.0717 2.2614 0.9802 3033510 ChemDiv3_011336 COc1ccc(OCCn2c(=O)oc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D07 compound treatment 1.063 1.0305 2.0256 1.0 0.96605 2.3775 0.615 0.58063 1.5417 3.4322 0.9854 3121210 ChemDiv3_011337 Cc1nc(CCNS(=O)(=O)c2cccs2)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D08 compound treatment 0.464 0.43152 0.8738 0.75 0.71605 1.7622 0.684 0.64963 1.7249 2.5178 0.9624 3033513 ChemDiv3_011338 Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D09 compound treatment 0.111 0.078522 0.159 -0.375 -0.40895 -1.0064 0.227 0.19263 0.5115 -0.194 -0.1701 3121211 ChemDiv3_011339 Cc1nn(c2ccc(C)cc2)c3nc(C)c(CCC(=O)NCc4cccs4)c(C)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D10 compound treatment 1.107 1.0745 2.0697 0.5 0.46605 1.147 0.579 0.54463 1.4461 2.6921 0.9708 3033516 ChemDiv3_011340 CCn1c(nc2ccccc12)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D11 compound treatment 1.04 1.0075 2.0018 1.333 1.2991 2.7587 1.176 1.1416 2.7959 4.3627 0.9896 3121212 ChemDiv3_011341 CCCC(=O)NCc1cn2ccsc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D12 compound treatment 0.4 0.36752 0.7442 0.667 0.63305 1.558 0.5 0.46563 1.2364 2.043 0.962 3121213 ChemDiv3_011342 O=C(NCCc1nc2ccccc2n1Cc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D13 compound treatment 0.5 0.46752 0.9467 1.2 1.1661 2.6192 0.545 0.51063 1.3558 2.8416 0.9174 3033594 ChemDiv3_011343 CCCS(=O)(=O)NCc1cn2c(C)csc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D14 compound treatment 0.826 0.79352 1.6068 0.231 0.19705 0.485 0.455 0.42063 1.1169 1.8525 0.9189 3121214 ChemDiv3_011344 CC(=C)Cn1c(nc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D15 compound treatment 0.706 0.67352 1.3638 0.929 0.89505 2.2028 0.727 0.69263 1.8391 3.121 0.9823 3121215 ChemDiv3_011345 CCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D16 compound treatment 0.625 0.59252 1.1998 0.583 0.54905 1.3512 0.727 0.69263 1.8391 2.5347 0.9831 3033600 ChemDiv3_011346 CC(=O)NCc1nc2ccccc2n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D17 compound treatment 0.7 0.66752 1.3517 0.938 0.90405 2.2249 1.455 1.4206 3.1004 3.8549 0.9522 3121216 ChemDiv3_011347 CCn1c(C)c(CCC(=O)N2CCCC2)c(=O)n3nc(cc13)c4ccccc4OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D18 compound treatment 0.529 0.49652 1.0054 0.188 0.15405 0.3791 -0.059 -0.093374 -0.2479 0.6562 0.5951 3033603 ChemDiv3_011348 CC(=O)NCCc1nc2ccccc2n1CCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D19 compound treatment 0.074 0.041522 0.0841 0.611 0.57705 1.4202 2.846 2.8116 4.0036 3.18 0.7484 3033605 ChemDiv3_011349 CNC(=O)c1ccc2snnc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D20 compound treatment 0.0 -0.032478 -0.0658 0.286 0.25205 0.6203 -0.062 -0.096374 -0.2559 0.1724 0.2557 3121217 ChemDiv3_011350 Nc1ccc(cc1)n2cnnn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D21 compound treatment 0.111 0.078522 0.159 0.125 0.091054 0.2241 -0.167 -0.20137 -0.5347 -0.0875 -0.1456 3121218 ChemDiv3_011351 CC1CN(C(=O)Nc2ccc3snnc3c2)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D22 compound treatment 1.708 1.6755 2.5397 0.45 0.41605 1.0239 0.056 0.021626 0.0574 2.0906 0.7633 3033610 ChemDiv3_011352 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D23 mock treatment 0.12 0.087522 0.1772 0.313 0.27905 0.6868 0.333 0.29863 0.7929 0.9566 0.8992 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 D24 mock treatment 0.0 -0.032478 -0.0658 -0.133 -0.16695 -0.4109 0.214 0.17963 0.477 2.0E-4 3.0E-4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E01 compound treatment 0.316 0.28352 0.5741 0.455 0.42105 1.0362 -0.182 -0.21637 -0.5745 0.598 0.4542 3121219 ChemDiv3_011353 COc1ccc(cc1)N2C(c3c(C2=O)n(C)c4ccccc34)c5cccc(OC)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E02 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 2.25 2.2156 3.7021 1.8174 0.4869 3121220 ChemDiv3_011354 CNC(=O)C(C)n1c2ccccc2c3cn[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E03 compound treatment 0.556 0.52352 1.0601 0.25 0.21605 0.5317 0.615 0.58063 1.5417 1.8091 0.9301 3033674 ChemDiv3_011355 FC(F)(F)c1ccccc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E04 compound treatment 0.35 0.31752 0.643 0.636 0.60205 1.4817 0.455 0.42063 1.1169 1.8715 0.953 3121221 ChemDiv3_011356 Cc1nn(CC(=O)NCC2CCCO2)c(=O)c3cc4occc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E05 compound treatment 0.385 0.35252 0.7138 0.167 0.13305 0.3275 0.4 0.36563 0.9708 1.1617 0.9303 3033676 ChemDiv3_011357 Cc1cc(C)c(Cn2c(SCc3cccc(F)c3)nc4ccncc24)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E06 compound treatment -0.179 -0.21148 -0.4282 -0.187 -0.22095 -0.5438 -0.056 -0.090374 -0.24 -0.6997 -0.9552 3121222 ChemDiv3_011358 CCOc1ccc(NC(=O)CCCn2nc(CC)n3c4ccoc4cc3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E07 compound treatment 1.765 1.7325 2.5745 1.273 1.2391 2.6976 1.75 1.7156 3.3604 4.984 0.9929 3121223 ChemDiv3_011359 CC(C)CCNC(=O)Cn1c(SCc2c(F)cccc2Cl)nc3ccncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E08 compound treatment -0.067 -0.099478 -0.2014 0.091 0.057054 0.1404 -0.353 -0.38737 -1.0286 -0.6291 -0.5949 3121224 ChemDiv3_011360 Cn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E09 compound treatment -0.333 -0.36548 -0.7401 -0.333 -0.36695 -0.9031 -0.2 -0.23437 -0.6223 -1.308 -0.9886 3121225 ChemDiv3_011361 CC(NCc1c(C)n(Cc2ccccc2)c(C)c1C(=O)O)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E10 compound treatment 0.8 0.76752 1.5542 0.917 0.88305 2.1732 1.714 1.6796 3.3314 4.0754 0.9543 3033681 ChemDiv3_011362 CCC(C(=O)Nc1ccc(OC)c(OC)c1)n2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E11 compound treatment -0.187 -0.21948 -0.4444 -0.308 -0.34195 -0.8415 -0.143 -0.17737 -0.471 -1.0144 -0.9553 3121401 ChemDiv3_011363 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)N5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E12 compound treatment 0.357 0.32452 0.6571 1.417 1.3831 2.8396 0.583 0.54863 1.4567 2.8599 0.8777 3033685 ChemDiv3_011364 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)N4CCC5(CC4)OCCO5)ncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E13 compound treatment -0.187 -0.21948 -0.4444 0.333 0.29905 0.736 -0.067 -0.10137 -0.2692 0.0129 0.0143 3121402 ChemDiv3_011365 NC(=O)C1CCN(CC1)C(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E14 compound treatment 0.059 0.026522 0.0537 -0.133 -0.16695 -0.4109 0.0 -0.034374 -0.0913 -0.2589 -0.6102 3033687 ChemDiv3_011366 O=c1[nH]cnc2cc(sc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E15 compound treatment -0.474 -0.50648 -1.0256 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.8223 -0.7653 3121403 ChemDiv3_011367 CCCCN(C)C(=O)Cn1cc2CCCCCc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E16 compound treatment -0.343 -0.37548 -0.7603 -0.091 -0.12495 -0.3075 0.583 0.54863 1.4567 0.2245 0.1343 3033689 ChemDiv3_011368 CCOC(=O)c1cccc(NC(=O)c2ccc(s2)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E17 compound treatment 0.19 0.15752 0.319 0.7 0.66605 1.6392 0.583 0.54863 1.4567 1.9716 0.8897 3121404 ChemDiv3_011369 O=C(NCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E18 compound treatment 1.0 0.96752 1.9592 1.8 1.7661 3.1516 1.231 1.1966 2.8614 4.6027 0.9822 3121405 ChemDiv3_011370 COc1ccccc1NC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E19 compound treatment -0.143 -0.17548 -0.3553 0.4 0.36605 0.9009 0.833 0.79863 2.1205 1.5393 0.6603 3121406 ChemDiv3_011371 COc1cc(OC)c(NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E20 compound treatment 0.375 0.34252 0.6936 0.3 0.26605 0.6548 0.583 0.54863 1.4567 1.6195 0.9301 3033749 ChemDiv3_011372 Fc1ccc(Cn2nnc3c(SCC(=O)c4ccccc4)ncnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E21 compound treatment 0.417 0.38452 0.7786 -0.3 -0.33395 -0.8219 0.077 0.042626 0.1132 0.0404 0.0355 3121407 ChemDiv3_011373 CC1CCC(CC1)NC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E22 compound treatment 0.333 0.30052 0.6085 0.667 0.63305 1.558 0.667 0.63263 1.6798 2.2207 0.9368 3033752 ChemDiv3_011374 OC(=O)CCc1nc2ncccc2c(=O)n1Cc3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E23 mock treatment 0.364 0.33152 0.6713 0.125 0.091054 0.2241 0.182 0.14763 0.392 0.7433 0.9187 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 E24 mock treatment 0.2 0.16752 0.3392 0.2 0.16605 0.4087 -0.1 -0.13437 -0.3568 0.2258 0.3529 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F01 compound treatment 1.0 0.96752 1.9592 0.545 0.51105 1.2577 0.5 0.46563 1.2364 2.5711 0.9754 3121408 ChemDiv3_011375 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NCCc4ccccc4)c(C)nc23)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F02 compound treatment 0.75 0.71752 1.4529 0.091 0.057054 0.1404 0.5 0.46563 1.2364 1.6337 0.854 3033756 ChemDiv3_011376 CCC1CCCN1Cn2cnc3c4cc(C)ccc4[nH]c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F03 compound treatment -0.357 -0.38948 -0.7887 0.333 0.29905 0.736 0.182 0.14763 0.392 0.1959 0.1707 3121409 ChemDiv3_011377 COc1ccc(NC(=O)C(C)n2cccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F04 compound treatment 0.5 0.46752 0.9467 -0.091 -0.12495 -0.3075 0.273 0.23863 0.6336 0.7349 0.6228 3121410 ChemDiv3_011378 CCn1c(CCNC(=O)C2CCCCC2)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F05 compound treatment 0.039 0.0065225 0.0132 0.25 0.21605 0.5317 0.333 0.29863 0.7929 0.7724 0.809 3033761 ChemDiv3_011379 Cc1ccc(c(C)c1)S(=O)(=O)NCc2csc(n2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F06 compound treatment -0.458 -0.49048 -0.9932 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.9784 -0.8368 3121411 ChemDiv3_011380 CC(C)Oc1ccccc1Cn2c(=O)oc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F07 compound treatment 0.143 0.11052 0.2238 0.364 0.33005 0.8123 0.75 0.71563 1.9002 1.6952 0.8156 3033762 ChemDiv3_011381 Cc1nc(CCNS(=O)(=O)c2ccc(C)cc2)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F08 compound treatment 1.308 1.2755 2.2518 0.75 0.71605 1.7622 0.714 0.67963 1.8046 3.3594 0.9935 1240157 ChemDiv3_011382 CC(SCc1nc2ccccc2[nH]1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F09 compound treatment 0.467 0.43452 0.8799 2.0 1.9661 3.2856 2.7 2.6656 3.9378 4.6784 0.8991 3121412 ChemDiv3_011383 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)Nc4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F10 compound treatment 1.0 0.96752 1.9592 0.615 0.58105 1.43 0.5 0.46563 1.2364 2.6705 0.9809 3033767 ChemDiv3_011384 CC(C)Cc1ccc(cc1)C(C)c2nc3ccccc3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F11 compound treatment 0.063 0.030522 0.0618 0.375 0.34105 0.8393 -0.077 -0.11137 -0.2957 0.3495 0.3918 3121413 ChemDiv3_011385 CC(C)(C)CC(=O)NCc1cn2ccsc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F12 compound treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.4123 -0.9088 3034195 ChemDiv3_011386 Cn1c(CCCO)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F13 compound treatment 0.375 0.34252 0.6936 0.182 0.14805 0.3644 0.091 0.056626 0.1504 0.6976 0.8745 3121414 ChemDiv3_011387 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)C4CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F14 compound treatment 0.625 0.59252 1.1998 0.364 0.33005 0.8123 0.583 0.54863 1.4567 2.0027 0.9747 3034197 ChemDiv3_011388 C(c1ccccc1)n2c(nc3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F15 compound treatment 3.125 3.0925 3.1422 -0.133 -0.16695 -0.4109 1.364 1.3296 3.0083 3.3138 0.7584 3121415 ChemDiv3_011389 Cc1nn2c(C)c(CC(=O)Nc3cc(C)ccc3C)c(C)nc2c1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F16 compound treatment 0.481 0.44852 0.9082 0.3 0.26605 0.6548 0.727 0.69263 1.8391 1.9642 0.9123 3034200 ChemDiv3_011390 CCCC(=O)NCc1nc2ccccc2n1C(C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F17 compound treatment 0.643 0.61052 1.2363 0.909 0.87505 2.1535 1.286 1.2516 2.9241 3.6453 0.9502 3121416 ChemDiv3_011391 CC1CCN(CC1)C(=O)CCc2c(C)nc3n(C)nc(C)c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F18 compound treatment 0.955 0.92252 1.868 0.071 0.037054 0.0912 0.571 0.53663 1.4249 1.9538 0.831 3034205 ChemDiv3_011392 CC(=O)NCCc1nc2ccccc2n1CCOc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F19 compound treatment 1.333 1.3005 2.2724 0.667 0.63305 1.558 1.333 1.2986 2.9754 3.9293 0.969 3121417 ChemDiv3_011393 CCc1ccccc1NC(=O)c2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F20 compound treatment 0.214 0.18152 0.3676 0.091 0.057054 0.1404 -0.062 -0.096374 -0.2559 0.1455 0.3101 3034210 ChemDiv3_011394 Cc1cc(C)n(CCC(=O)O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F21 compound treatment 0.857 0.82452 1.6696 0.083 0.049054 0.1207 1.0 0.96563 2.564 2.514 0.821 3121418 ChemDiv3_011395 CC1(CC2CC(C)(C)C1)CN2C(=O)Nc3ccc4snnc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F22 compound treatment -0.25 -0.28248 -0.572 0.417 0.38305 0.9427 1.133 1.0986 2.7425 1.7974 0.6081 3121419 ChemDiv3_011396 CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F23 mock treatment 1.125 1.0925 2.0873 0.235 0.20105 0.4948 0.267 0.23263 0.6177 1.8474 0.8276 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 F24 mock treatment 0.231 0.19852 0.402 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.2491 0.5799 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G01 compound treatment 0.6 0.56752 1.1492 0.667 0.63305 1.558 0.417 0.38263 1.016 2.1496 0.9832 3034280 ChemDiv3_011397 CCN1C(=O)CCS(=O)(=O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G02 compound treatment 0.267 0.23452 0.4749 0.667 0.63305 1.558 0.0 -0.034374 -0.0913 1.121 0.6872 3121420 ChemDiv3_011398 CCC(C(=O)NCc1ccccc1)n2c3ccccc3c4cn[nH]c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G03 compound treatment 0.353 0.32052 0.649 0.846 0.81205 1.9985 0.429 0.39463 1.0478 2.1335 0.9086 3121421 ChemDiv3_011399 O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13)NC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G04 compound treatment 1.238 1.2055 2.1918 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.7305 0.9869 3034289 ChemDiv3_011400 CCc1nn(CC(=O)NC2CC2)c(=O)c3cc4occc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G05 compound treatment 0.111 0.078522 0.159 0.636 0.60205 1.4817 0.5 0.46563 1.2364 1.6611 0.8579 3121422 ChemDiv3_011401 CCC(C(=O)Nc1ccccc1F)n2c(SCc3ccc(F)cc3)nc4ccncc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G06 compound treatment 2.0 1.9675 2.7054 1.833 1.7991 3.1749 2.0 1.9656 3.5441 5.4412 0.9941 3034293 ChemDiv3_011402 O=C(CCCn1ncn2c3ccoc3cc2c1=O)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G07 compound treatment 2.692 2.6595 3.0023 2.0 1.9661 3.2856 2.077 2.0426 3.5952 5.706 0.9973 3034296 ChemDiv3_011403 Cc1ccccc1NC(=O)Nc2cc3sccc3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G08 compound treatment 0.438 0.40552 0.8212 0.353 0.31905 0.7852 0.278 0.24363 0.6469 1.3009 0.995 3121423 ChemDiv3_011404 Cn1c(cc2oc3ccccc3c12)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G09 compound treatment -0.762 -0.79448 -1.6088 -0.769 -0.80295 -1.9761 -0.769 -0.80337 -2.1332 -3.3013 -0.9934 3121424 ChemDiv3_011405 CC(CCc1ccccc1)NCc2c(C)n(Cc3ccc(C)cc3)c(C)c2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G10 compound treatment 2.941 2.9085 3.0861 3.357 3.3231 3.896 3.462 3.4276 4.2388 6.4784 0.9918 3034299 ChemDiv3_011406 CN(Cc1ccccc1)C(=O)CCCn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G11 compound treatment 0.55 0.51752 1.0479 2.571 2.5371 3.5928 2.0 1.9656 3.5441 4.7255 0.9168 3121425 ChemDiv3_011407 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G12 compound treatment -1.0 -1.0325 -2.0907 -1.286 -1.3199 -3.2484 -1.429 -1.4634 -3.8856 -5.3259 -0.972 3121426 ChemDiv3_011408 COC(=O)c1ccc(c2ccco2)n1Cc3nc(oc3C)c4ccccc4F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G13 compound treatment 0.563 0.53052 1.0743 0.636 0.60205 1.4817 0.417 0.38263 1.016 2.0622 0.9852 3034302 ChemDiv3_011409 CNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4F)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G14 compound treatment 0.235 0.20252 0.4101 0.909 0.87505 2.1535 0.455 0.42063 1.1169 2.1249 0.8637 3121427 ChemDiv3_011410 CCOc1ccc(cc1)c2cc3[nH]c(=O)n(c4ccccc4C(F)(F)F)c(=O)c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G15 compound treatment -0.333 -0.36548 -0.7401 0.333 0.29905 0.736 0.4 0.36563 0.9708 0.5582 0.3916 3033183 ChemDiv3_011411 O=C(Cn1cc2CCCCCc2n1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G16 compound treatment -0.36 -0.39248 -0.7947 1.636 1.6021 3.0281 2.455 2.4206 3.8163 3.4928 0.7076 3121428 ChemDiv3_011412 CN(Cc1ccccc1)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G17 compound treatment 1.342 1.3095 2.2797 0.136 0.10205 0.2512 0.167 0.13263 0.3522 1.6645 0.7173 3033185 ChemDiv3_011413 CCCNC(=O)c1cnn(c1n2cccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G18 compound treatment 1.737 1.7045 2.5576 1.267 1.2331 2.6914 3.385 3.3506 4.2126 5.4626 0.9728 3121600 ChemDiv3_011414 O=C(CSc1ncnc2n(Cc3ccccc3)nnc12)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G19 compound treatment 0.056 0.023522 0.0476 0.333 0.29905 0.736 0.462 0.42763 1.1355 1.108 0.8183 3121601 ChemDiv3_011415 COC(=O)c1ccccc1NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G20 compound treatment 0.769 0.73652 1.4914 0.545 0.51105 1.2577 0.75 0.71563 1.9002 2.6843 0.9856 3033190 ChemDiv3_011416 Cc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCC4)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G21 compound treatment 0.5 0.46752 0.9467 0.842 0.80805 1.9887 1.105 1.0706 2.7066 3.2574 0.9335 3121602 ChemDiv3_011417 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCCC4=CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G22 compound treatment 2.2 2.1675 2.803 2.692 2.6581 3.6469 3.143 3.1086 4.1247 6.1053 0.9882 3033194 ChemDiv3_011418 COc1ccc(Cn2c(CCC(=O)NCCC3=CCCCC3)nc4ncccc4c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G23 mock treatment 0.0 -0.032478 -0.0658 0.4 0.36605 0.9009 0.083 0.048626 0.1291 0.5567 0.6101 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 G24 mock treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.3509 0.7075 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H01 compound treatment 0.667 0.63452 1.2849 0.231 0.19705 0.485 0.182 0.14763 0.392 1.2481 0.8739 3121603 ChemDiv3_011419 Cc1ccc(NC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H02 compound treatment 0.263 0.23052 0.4668 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.3081 0.6193 3121604 ChemDiv3_011420 COc1ccc2[nH]c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H03 compound treatment 0.375 0.34252 0.6936 0.267 0.23305 0.5736 0.333 0.29863 0.7929 1.1894 0.9916 3033200 ChemDiv3_011421 CCc1ccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H04 compound treatment 0.0 -0.032478 -0.0658 1.167 1.1331 2.5822 0.636 0.60163 1.5975 2.3751 0.7821 3033269 ChemDiv3_011422 Cc1ccccc1OCCn2c(CCCNC(=O)C3CCCCC3)nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H05 compound treatment -0.185 -0.21748 -0.4404 0.467 0.43305 1.0658 0.75 0.71563 1.9002 1.4581 0.656 3121605 ChemDiv3_011423 COc1ccc(cc1OC)S(=O)(=O)NCc2csc(n2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H06 compound treatment 0.263 0.23052 0.4668 0.111 0.077054 0.1896 -0.4 -0.43437 -1.1534 -0.2869 -0.228 3033273 ChemDiv3_011424 C=Cn1c2ccccc2c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H07 compound treatment -0.25 -0.28248 -0.572 -0.353 -0.38695 -0.9523 0.0 -0.034374 -0.0913 -0.9327 -0.8368 3121606 ChemDiv3_011425 CCS(=O)(=O)NCCc1csc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H08 compound treatment 1.476 1.4435 2.383 0.563 0.52905 1.302 0.313 0.27863 0.7398 2.5547 0.9077 3033278 ChemDiv3_011426 C(CC1CCCCC1)SCc2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H09 compound treatment 0.85 0.81752 1.6554 -0.227 -0.26095 -0.6422 0.176 0.14163 0.3761 0.8021 0.4419 3121607 ChemDiv3_011427 CCN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H10 compound treatment -0.158 -0.19048 -0.3857 -0.25 -0.28395 -0.6988 -0.5 -0.53437 -1.4189 -1.4453 -0.8878 3033281 ChemDiv3_011428 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H11 compound treatment -0.136 -0.16848 -0.3412 2.857 2.8231 3.7158 -0.294 -0.32837 -0.8719 1.445 0.3771 3121608 ChemDiv3_011429 O=C(NCc1cn2ccsc2n1)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H12 compound treatment 0.385 0.35252 0.7138 -0.118 -0.15195 -0.3739 0.143 0.10863 0.2884 0.3628 0.4238 1110029 ChemDiv3_011430 Cn1c(CO)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H13 compound treatment 0.333 0.30052 0.6085 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.5404 0.973 3121609 ChemDiv3_011431 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)c4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H14 compound treatment 1.0 0.96752 1.9592 0.0 -0.033946 -0.0835 0.636 0.60163 1.5975 2.0052 0.7928 1582718 ChemDiv3_011432 COc1ccc(cc1OC)c2nc3ccccc3n2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H15 compound treatment 0.611 0.57852 1.1715 1.0 0.96605 2.3775 0.286 0.25163 0.6681 2.4347 0.8908 3033354 ChemDiv3_011433 COC(=O)C(NC(=O)Cc1c(C)nc2c(c(C)nn2c1C)c3ccccc3)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H16 compound treatment 0.308 0.27552 0.5579 0.545 0.51105 1.2577 0.636 0.60163 1.5975 1.9706 0.9347 3121610 ChemDiv3_011434 Clc1ccc(Cn2c(CNC(=O)COc3ccccc3)nc4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H17 compound treatment 0.867 0.83452 1.6898 -0.182 -0.21595 -0.5315 0.909 0.87463 2.3223 2.0096 0.688 3033358 ChemDiv3_011435 COc1cccc(NC(=O)CCn2nc(c3ccccc3OC)c4c(C)cc(C)nc24)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H18 compound treatment -0.5 -0.53248 -1.0782 -0.5 -0.53395 -1.3141 -0.714 -0.74837 -1.9871 -2.5285 -0.9669 3121611 ChemDiv3_011436 Cc1ccc2[nH]c(Sc3cccc(Cl)c3)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H19 compound treatment 2.286 2.2535 2.8417 2.417 2.3831 3.5191 2.75 2.7156 3.9609 5.9592 0.9912 3121612 ChemDiv3_011437 CSc1ccc(CCNC(=O)c2ccc3snnc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H20 compound treatment 0.263 0.23052 0.4668 0.769 0.73505 1.809 2.75 2.7156 3.9609 3.6007 0.8222 1228192 ChemDiv3_011438 CC(C(=O)O)n1nnc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H21 compound treatment 0.429 0.39652 0.8029 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.5819 0.6788 3121613 ChemDiv3_011439 OC(=O)CC1(Cc2nc(no2)c3ccc(Cl)cc3)CCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H22 compound treatment 1.0 0.96752 1.9592 1.176 1.1421 2.5924 1.154 1.1196 2.7688 4.2264 0.99 3121614 ChemDiv3_011440 Cc1nc2cc(C)c(C)cc2n1CCCNC(=O)NC3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H23 mock treatment 0.611 0.57852 1.1715 1.933 1.8991 3.2425 0.214 0.17963 0.477 2.8238 0.8113 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 H24 mock treatment 0.0 -0.032478 -0.0658 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.2398 -0.8512 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I01 compound treatment 0.1 0.067522 0.1367 0.294 0.26005 0.64 0.0 -0.034374 -0.0913 0.3958 0.5989 3121615 ChemDiv3_011441 O=C1CCS(=O)(=O)c2ccccc2N1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I02 compound treatment 0.467 0.43452 0.8799 0.091 0.057054 0.1404 0.143 0.10863 0.2884 0.7556 0.8068 3121616 ChemDiv3_011442 CCC(C(=O)NC1CCC(C)CC1)n2c3ccccc3c4cn[nH]c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I03 compound treatment 0.133 0.10052 0.2036 0.4 0.36605 0.9009 0.5 0.46563 1.2364 1.3514 0.8757 3033437 ChemDiv3_011443 CCCC(=O)N1CCC(CC1)(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I04 compound treatment -0.525 -0.55748 -1.1289 0.545 0.51105 1.2577 0.333 0.29863 0.7929 0.5322 0.2851 3121617 ChemDiv3_011444 CCc1nn(CC(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)c3cc4occc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I05 compound treatment -0.077 -0.10948 -0.2217 0.1 0.066054 0.1626 0.231 0.19663 0.5221 0.2673 0.453 3033442 ChemDiv3_011445 COc1ccc(cc1)c2nc(Cn3c(SCc4cc(C)ccc4C)nc5ccncc35)c(C)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I06 compound treatment 0.063 0.030522 0.0618 0.3 0.26605 0.6548 0.429 0.39463 1.0478 1.0187 0.8234 3121618 ChemDiv3_011446 CC1CCCCC1NC(=O)CCCn2ncn3c4ccoc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I07 compound treatment 0.714 0.68152 1.38 0.9 0.86605 2.1314 0.692 0.65763 1.7462 3.0355 0.985 3121619 ChemDiv3_011447 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I08 compound treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.385 0.35063 0.931 0.3052 0.309 3033446 ChemDiv3_011448 CCCNC(=O)c1cc2oc3ccccc3c2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I09 compound treatment 1.438 1.4055 2.3548 0.429 0.39505 0.9722 1.611 1.5766 3.2445 3.7941 0.9197 3121620 ChemDiv3_011449 Cn1c2ccccc2c3cnn(CC(=O)N4CCCC4)c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I10 compound treatment 0.417 0.38452 0.7786 0.455 0.42105 1.0362 0.214 0.17963 0.477 1.3232 0.958 3033449 ChemDiv3_011450 Cc1n(CCCC(=O)NC2CCCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I11 compound treatment 0.0 -0.032478 -0.0658 -0.111 -0.14495 -0.3567 0.083 0.048626 0.1291 -0.1694 -0.4399 3121621 ChemDiv3_011451 CCCNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I12 compound treatment 1.818 1.7855 2.6058 0.778 0.74405 1.8311 2.3 2.2656 3.7311 4.7158 0.9613 3121622 ChemDiv3_011452 COC(=O)c1ccc(c2ccco2)n1CC(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I13 compound treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.6146 -0.566 3033452 ChemDiv3_011453 O=C(Cn1cc2CCCCc2n1)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I14 compound treatment -0.5 -0.53248 -1.0782 -0.727 -0.76095 -1.8727 -1.071 -1.1054 -2.935 -3.3983 -0.9324 3034692 ChemDiv3_011454 CC(C)(C)OC(=O)NCc1nc(N)n[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I15 compound treatment 0.063 0.030522 0.0618 0.3 0.26605 0.6548 0.0 -0.034374 -0.0913 0.361 0.5437 3034693 ChemDiv3_011455 CCCNC(=O)Cn1cc2CCCCCc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I16 compound treatment -0.436 -0.46848 -0.9486 1.182 1.1481 2.5991 0.667 0.63263 1.6798 1.9227 0.594 3034694 ChemDiv3_011456 O=C(N1CCCC1)c2cc3CS(=O)(=O)c4ccccc4-c3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I17 compound treatment -0.214 -0.24648 -0.4991 0.2 0.16605 0.4087 0.154 0.11963 0.3176 0.1312 0.1824 3034695 ChemDiv3_011457 O=C(NCCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I18 compound treatment -0.409 -0.44148 -0.894 0.417 0.38305 0.9427 -0.286 -0.32037 -0.8507 -0.463 -0.2981 3034696 ChemDiv3_011458 COc1ccc(CCNC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I19 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.8643 0.9964 3034697 ChemDiv3_011459 Cc1ccc(C)c(NC(=O)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I20 compound treatment 2.714 2.6815 3.0101 0.0 -0.033946 -0.0835 2.75 2.7156 3.9609 3.9765 0.7992 3034698 ChemDiv3_011460 Cc1ccc(cc1)n2nnc3c(SCC(=O)NCc4ccccc4Cl)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I21 compound treatment -0.429 -0.46148 -0.9345 0.231 0.19705 0.485 0.059 0.024626 0.0654 -0.2218 -0.2102 3121623 ChemDiv3_011461 CC1CC(C)CN(CCCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I22 compound treatment 0.615 0.58252 1.1796 0.545 0.51105 1.2577 0.786 0.75163 1.9957 2.5594 0.9704 3121624 ChemDiv3_011462 Clc1ccccc1Cn2c(CCC(=O)N3CCN(CC3)c4ccccc4)nc5ncccc5c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I23 mock treatment -0.231 -0.26348 -0.5335 0.1 0.066054 0.1626 -0.077 -0.11137 -0.2957 -0.3849 -0.6097 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 I24 mock treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.0656 -0.1434 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J01 compound treatment -0.667 -0.69948 -1.4164 -0.833 -0.86695 -2.1336 -0.909 -0.94337 -2.5049 -3.4958 -0.9758 3034699 ChemDiv3_011463 CCc1ccc(NC(=O)CCn2cccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J02 compound treatment 0.941 0.90852 1.8397 0.909 0.87505 2.1535 0.75 0.71563 1.9002 3.4026 0.9976 3121625 ChemDiv3_011464 COc1ccc2[nH]c3c(=O)n(CCN4CCC(Cc5ccccc5)CC4)cnc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J03 compound treatment 1.118 1.0855 2.0805 1.286 1.2521 2.7111 1.308 1.2736 2.9483 4.4687 0.9901 3034700 ChemDiv3_011465 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J04 compound treatment 0.318 0.28552 0.5782 0.9 0.86605 2.1314 0.385 0.35063 0.931 2.1019 0.877 3121626 ChemDiv3_011466 CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J05 compound treatment 2.087 2.0545 2.7492 3.1 3.0661 3.8082 2.692 2.6576 3.9341 6.0573 0.9887 3034701 ChemDiv3_011467 O=S(=O)(NCc1csc(n1)c2cccnc2)c3ccc4CCCCc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J06 compound treatment 2.25 2.2175 2.8257 3.308 3.2741 3.88 1.615 1.5806 3.248 5.7468 0.9916 3121800 ChemDiv3_011468 CCc1nc2ccccc2n1CCC(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J07 compound treatment 2.267 2.2345 2.8333 0.11 0.076054 0.1872 1.615 1.5806 3.248 3.6191 0.8389 3034702 ChemDiv3_011469 O=S(=O)(NCCc1csc(n1)c2cccnc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J08 compound treatment 0.875 0.84252 1.706 0.545 0.51105 1.2577 0.313 0.27863 0.7398 2.1383 0.9525 3121801 ChemDiv3_011470 CCCCn1c(CCCNC(=O)C(C)C)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J09 compound treatment 0.533 0.50052 1.0135 0.25 0.21605 0.5317 -0.2 -0.23437 -0.6223 0.5328 0.409 3121802 ChemDiv3_011471 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)N4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J10 compound treatment -0.056 -0.088478 -0.1792 0.846 0.81205 1.9985 1.133 1.0986 2.7425 2.6338 0.7751 3034703 ChemDiv3_011472 Cc1cc2ncn(CCC3CCCCC3)c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J11 compound treatment -0.467 -0.49948 -1.0114 -0.625 -0.65895 -1.6217 -0.571 -0.60537 -1.6074 -2.4483 -0.9804 3121803 ChemDiv3_011473 FC(F)(F)c1ccccc1C(=O)NCc2cn3ccsc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J12 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.083 -0.11737 -0.3117 -0.0289 -0.0632 1279671 ChemDiv3_011474 Cc1ccccc1Cn2c(Cc3ccccc3)nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J13 compound treatment -0.143 -0.17548 -0.3553 0.692 0.65805 1.6195 -0.083 -0.11737 -0.3117 0.5499 0.326 3121804 ChemDiv3_011475 CCCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J14 compound treatment 1.65 1.6175 2.5029 0.5 0.46605 1.147 0.375 0.34063 0.9044 2.6294 0.9073 3034704 ChemDiv3_011476 Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J15 compound treatment 3.438 3.4055 3.2282 1.455 1.4211 2.8745 1.538 1.5036 3.1791 5.3588 0.9987 3121805 ChemDiv3_011477 Cc1nc2cc(nn2c(C)c1CC(=O)NCc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J16 compound treatment 0.474 0.44152 0.8941 0.4 0.36605 0.9009 1.333 1.2986 2.9754 2.7542 0.8514 3034705 ChemDiv3_011478 CC(NC(=O)C)c1nc2ccccc2n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J17 compound treatment -0.308 -0.34048 -0.6894 -0.2 -0.23395 -0.5758 1.176 1.1416 2.7959 0.8837 0.3009 3121806 ChemDiv3_011479 COc1ccccc1c2nn(CCC(=O)NCCc3ccc(Cl)cc3)c4nc(C)cc(C)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J18 compound treatment 0.692 0.65952 1.3355 0.571 0.53705 1.3217 1.077 1.0426 2.6699 3.0756 0.9421 1593064 ChemDiv3_011480 OC(c1nc2ccccc2n1Cc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J19 compound treatment 0.429 0.39652 0.8029 -0.021 -0.054946 -0.1352 0.412 0.37763 1.0027 0.9644 0.7466 3034706 ChemDiv3_011481 CC(C)c1ccc(NC(=O)c2ccc3snnc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J20 compound treatment 0.063 0.030522 0.0618 0.727 0.69305 1.7056 0.308 0.27363 0.7265 1.4399 0.7762 3121807 ChemDiv3_011482 C(N1CCCCC1)c2ccc(cc2)c3nn[nH]n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J21 compound treatment 0.133 0.10052 0.2036 0.308 0.27405 0.6745 -0.125 -0.15937 -0.4232 0.2626 0.3195 3034707 ChemDiv3_011483 COc1ccc(cc1)C2CCCN2C(=O)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J22 compound treatment 0.048 0.015522 0.0314 0.667 0.63305 1.558 1.4 1.3656 3.0455 2.6759 0.7822 3121808 ChemDiv3_011484 CC1CC(C)CN(C1)c2ccc3nc4ccc(C)cc4c(=O)n3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J23 mock treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.1633 0.5264 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 J24 mock treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0559 -0.3821 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K01 compound treatment 0.5 0.46752 0.9467 0.111 0.077054 0.1896 0.167 0.13263 0.3522 0.8594 0.8362 3034708 ChemDiv3_011485 CC1CC(=O)N(CC(=O)N)c2ccccc2S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K02 compound treatment 0.5 0.46752 0.9467 0.545 0.51105 1.2577 0.636 0.60163 1.5975 2.195 0.9787 3121809 ChemDiv3_011486 O=C(CCCn1c2ccccc2c3cn[nH]c(=O)c13)NCCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K03 compound treatment -0.769 -0.80148 -1.6229 -0.636 -0.66995 -1.6488 -0.364 -0.39837 -1.0578 -2.4996 -0.9826 3121810 ChemDiv3_011487 CC(C)Cn1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K04 compound treatment 1.765 1.7325 2.5745 0.182 0.14805 0.3644 2.455 2.4206 3.8163 3.9001 0.8446 3034709 ChemDiv3_011488 CC(C(=O)NC1CCCCCC1)n2nc(C)n3c4ccoc4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K05 compound treatment 0.385 0.35252 0.7138 0.667 0.63305 1.558 2.0 1.9656 3.5441 3.3578 0.853 3121811 ChemDiv3_011489 Cc1oc(nc1Cn2c(SCc3cccc(Cl)c3)nc4ccncc24)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K06 compound treatment 0.65 0.61752 1.2504 -0.222 -0.25595 -0.6299 0.333 0.29863 0.7929 0.8161 0.5072 3034710 ChemDiv3_011490 Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCCC4)nc(C)n32)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K07 compound treatment 5.059 5.0265 3.5456 4.538 4.5041 4.2054 6.583 6.5486 4.8946 7.301 0.9916 3121812 ChemDiv3_011491 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NCCN4CCCC4)nc5ccncc25)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K08 compound treatment -0.077 -0.10948 -0.2217 -0.2 -0.23395 -0.5758 -0.5 -0.53437 -1.4189 -1.2796 -0.827 3121813 ChemDiv3_011492 CC(CNC(=O)c1cc2oc3ccccc3c2n1C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K09 compound treatment -0.056 -0.088478 -0.1792 0.346 0.31205 0.768 0.308 0.27363 0.7265 0.7594 0.7082 3034711 ChemDiv3_011493 CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K10 compound treatment 2.143 2.1105 2.7763 0.867 0.83305 2.0502 2.571 2.5366 3.8757 5.0242 0.9681 3121814 ChemDiv3_011494 Cc1n(CCCC(=O)NCCc2ccccc2)c(C)c3c(=O)n(ncc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K11 compound treatment 0.429 0.39652 0.8029 0.313 0.27905 0.6868 0.667 0.63263 1.6798 1.8299 0.9221 3034712 ChemDiv3_011495 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)NC5CC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K12 compound treatment 0.316 0.28352 0.5741 0.154 0.12005 0.2955 0.25 0.21563 0.5725 0.8326 0.9648 3121815 ChemDiv3_011496 CCCNC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K13 compound treatment -0.824 -0.85648 -1.7343 -0.278 -0.31195 -0.7677 -0.636 -0.67037 -1.78 -2.4722 -0.9505 3034713 ChemDiv3_011497 CCc1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K14 compound treatment 0.188 0.15552 0.3149 0.462 0.42805 1.0535 0.455 0.42063 1.1169 1.4349 0.9155 3121816 ChemDiv3_011498 Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc4nsnc34)nc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K15 compound treatment -0.091 -0.12348 -0.25 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.14 0.3083 3121817 ChemDiv3_011499 CN(Cc1ccccc1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K16 compound treatment 2.063 2.0305 2.7374 1.4 1.3661 2.8236 1.727 1.6926 3.3419 5.1401 0.996 3034714 ChemDiv3_011500 CN(C)CCNC(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K17 compound treatment 0.0 -0.032478 -0.0658 0.364 0.33005 0.8123 0.615 0.58063 1.5417 1.3211 0.7576 3121818 ChemDiv3_011501 O=C(NC1CCCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K18 compound treatment -0.192 -0.22448 -0.4546 -0.611 -0.64495 -1.5872 -0.514 -0.54837 -1.4561 -2.0195 -0.9174 3034715 ChemDiv3_011502 C(Sc1ncnc2n(Cc3ccccc3)nnc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K19 compound treatment 3.25 3.2175 3.1779 2.667 2.6331 3.636 3.231 3.1966 4.1577 6.3345 0.9941 3121819 ChemDiv3_011503 O=C(Nc1nccs1)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K20 compound treatment 2.231 2.1985 2.8172 2.1 2.0661 3.3467 2.25 2.2156 3.7021 5.6961 0.9939 3121820 ChemDiv3_011504 Fc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCc5ccccc45)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K21 compound treatment 0.667 0.63452 1.2849 0.0 -0.033946 -0.0835 0.036 0.0016258 0.0043 0.6961 0.5406 3034716 ChemDiv3_011505 CC(C(=O)N1CCCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K22 compound treatment -0.357 -0.38948 -0.7887 -0.4 -0.43395 -1.068 0.125 0.090626 0.2406 -0.933 -0.6915 3121821 ChemDiv3_011506 CN(C)CCNC(=O)c1cc2CSc3cc(Cl)ccc3-c2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K23 mock treatment 0.333 0.30052 0.6085 -0.067 -0.10095 -0.2484 0.154 0.11963 0.3176 0.3913 0.536 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 K24 mock treatment -0.5 -0.53248 -1.0782 0.167 0.13305 0.3275 0.083 0.048626 0.1291 -0.3589 -0.3164 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L01 compound treatment 1.6 1.5675 2.4699 2.083 2.0491 3.3366 1.2 1.1656 2.8249 4.9833 0.9924 3034717 ChemDiv3_011507 O=C(CCn1cccc1)N2CCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L02 compound treatment 0.533 0.50052 1.0135 -0.021 -0.054946 -0.1352 0.0 -0.034374 -0.0913 0.4544 0.4426 3121822 ChemDiv3_011508 CCCN(CCC)CCCn1cnc2c3cc(F)ccc3[nH]c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L03 compound treatment 0.563 0.53052 1.0743 0.667 0.63305 1.558 0.364 0.32963 0.8752 2.025 0.9712 3034718 ChemDiv3_011509 CC1(C)N=C(C(=O)N1CC(=O)Nc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L04 compound treatment 0.682 0.64952 1.3152 0.071 0.037054 0.0912 0.273 0.23863 0.6336 1.1778 0.8052 3121823 ChemDiv3_011510 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2nc3cc(C)ccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L05 compound treatment 2.176 2.1435 2.7919 1.75 1.7161 3.1154 2.071 2.0366 3.5913 5.484 0.9947 3034719 ChemDiv3_011511 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)cs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L06 compound treatment -0.129 -0.16148 -0.327 -0.333 -0.36695 -0.9031 -0.357 -0.39137 -1.0392 -1.3101 -0.9259 3121824 ChemDiv3_011512 Cc1ccc2[nH]c(SCc3c(C)c(C)cc(C)c3C)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L07 compound treatment 1.0 0.96752 1.9592 0.667 0.63305 1.558 1.083 1.0486 2.6778 3.5767 0.9757 3121825 ChemDiv3_011513 Cc1nc(CCNC(=O)c2ccccc2)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L08 compound treatment -0.048 -0.080478 -0.163 0.154 0.12005 0.2955 0.5 0.46563 1.2364 0.7903 0.6167 1512226 ChemDiv3_011514 Clc1ccc(CSCc2nc3ccccc3[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L09 compound treatment -0.444 -0.47648 -0.9648 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.7589 -0.7566 3121826 ChemDiv3_011515 CCCNC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L10 compound treatment -0.167 -0.19948 -0.4039 0.25 0.21605 0.5317 -0.187 -0.22137 -0.5878 -0.2656 -0.2985 3034720 ChemDiv3_011516 Cc1ccccc1Cn2cnc3cc(C)c(C)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L11 compound treatment -0.05 -0.082478 -0.167 0.467 0.43305 1.0658 0.143 0.10863 0.2884 0.6854 0.6138 3121827 ChemDiv3_011517 CC(C)(C)C(=O)NCc1cn2ccsc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L12 compound treatment -0.176 -0.20848 -0.4222 -0.267 -0.30095 -0.7406 -0.429 -0.46337 -1.2304 -1.3817 -0.9231 1125474 ChemDiv3_011518 OCc1nc2ccccc2n1Cc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L13 compound treatment 1.533 1.5005 2.4239 0.077 0.043054 0.106 0.455 0.42063 1.1169 2.1055 0.7883 3122011 ChemDiv3_011519 Fc1ccc(cc1)N(CC(=O)Nc2ccccc2C(F)(F)F)C3=NC4CS(=O)(=O)CC4S3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L14 compound treatment 0.0 -0.032478 -0.0658 0.041 0.0070537 0.0174 0.1 0.065626 0.1743 0.0727 0.3884 3034721 ChemDiv3_011520 Clc1ccccc1c2nc3ccccc3n2CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L15 compound treatment 0.667 0.63452 1.2849 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 1.114 0.7509 3122012 ChemDiv3_011521 Cc1nc2cc(nn2c(C)c1CC(=O)NC3CCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L16 compound treatment 1.238 1.2055 2.1918 0.429 0.39505 0.9722 1.091 1.0566 2.6884 3.3789 0.938 3034722 ChemDiv3_011522 O=C(COc1ccccc1)NCCc2nc3ccccc3n2Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L17 compound treatment 1.294 1.2615 2.2401 0.5 0.46605 1.147 0.429 0.39463 1.0478 2.5605 0.9393 3122013 ChemDiv3_011523 COc1ccccc1c2nn(CCC(=O)NC3CCCC3)c4nc(C)cc(C)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L18 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.0803 0.2613 3122014 ChemDiv3_011524 Cc1ccc(OCCn2c(nc3ccccc23)C(O)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L19 compound treatment -0.271 -0.30348 -0.6145 0.033 -9.4631E-4 -0.0023 -0.214 -0.24837 -0.6595 -0.7369 -0.8175 3034723 ChemDiv3_011525 CC1CCC(CC1)NC(=O)c2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L20 compound treatment 0.5 0.46752 0.9467 2.917 2.8831 3.7396 2.667 2.6326 3.9223 4.9702 0.9034 1066698 ChemDiv3_011526 OC(=O)CC1NC(=O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L21 compound treatment 0.647 0.61452 1.2444 0.214 0.18005 0.4431 -0.077 -0.11137 -0.2957 0.8035 0.5936 3122015 ChemDiv3_011527 COc1ccc(cc1OC)C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L22 compound treatment 0.778 0.74552 1.5096 0.857 0.82305 2.0256 0.733 0.69863 1.855 3.112 0.9929 3034724 ChemDiv3_011528 Clc1ccc(nn1)N2CCCCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L23 mock treatment -0.25 -0.28248 -0.572 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 -0.3303 -0.5633 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 L24 mock treatment 0.4 0.36752 0.7442 -0.222 -0.25595 -0.6299 0.133 0.098626 0.2619 0.2172 0.2151 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M01 compound treatment 1.0 0.96752 1.9592 0.889 0.85505 2.1043 2.313 2.2786 3.7386 4.5045 0.9551 3034725 ChemDiv3_011529 CC1CC(=O)N(CC(=O)Nc2cccc(C)c2)c3ccccc3S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M02 compound treatment 0.444 0.41152 0.8333 1.182 1.1481 2.5991 1.313 1.2786 2.9538 3.6871 0.9168 3122016 ChemDiv3_011530 CC1CCCC(NC(=O)CCCn2c3ccccc3c4cn[nH]c(=O)c24)C1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M03 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.176 -0.21037 -0.5586 -0.4087 -0.7188 3122017 ChemDiv3_011531 CC(C)n1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M04 compound treatment -0.075 -0.10748 -0.2176 0.636 0.60205 1.4817 0.5 0.46563 1.2364 1.4436 0.7434 3034886 ChemDiv3_011532 CCc1nn(C(C)C(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M05 compound treatment -0.423 -0.45548 -0.9223 0.5 0.46605 1.147 -0.5 -0.53437 -1.4189 -0.6895 -0.3373 3034888 ChemDiv3_011533 CCCN(CCC)C(=O)Cn1c(SCc2cccc(Cl)c2)nc3ccncc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M06 compound treatment 0.349 0.31652 0.6409 1.286 1.2521 2.7111 1.348 1.3136 2.9914 3.6624 0.896 3034889 ChemDiv3_011534 CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M07 compound treatment 1.286 1.2535 2.2333 0.9 0.86605 2.1314 1.25 1.2156 2.8834 4.1847 0.9906 3034890 ChemDiv3_011535 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4ccncc4n3Cc5ccc(F)cc5)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M08 compound treatment 0.063 0.030522 0.0618 0.364 0.33005 0.8123 0.143 0.10863 0.2884 0.6712 0.7767 3034892 ChemDiv3_011536 CCn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M09 compound treatment 0.75 0.71752 1.4529 0.727 0.69305 1.7056 0.933 0.89863 2.3861 3.2012 0.978 3122018 ChemDiv3_011537 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M10 compound treatment 0.417 0.38452 0.7786 0.727 0.69305 1.7056 1.071 1.0366 2.6619 2.9711 0.9125 3034894 ChemDiv3_011538 CNC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M11 compound treatment 0.083 0.050522 0.1023 -0.176 -0.20995 -0.5167 -0.083 -0.11737 -0.3117 -0.4192 -0.6849 3122019 ChemDiv3_011539 CC1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M12 compound treatment 0.083 0.050522 0.1023 -0.333 -0.36695 -0.9031 -0.091 -0.12537 -0.3329 -0.6545 -0.6762 3034896 ChemDiv3_011540 Cc1c(oc2ccc3OC(C)(CC(=O)c3c12)c4ccc(Cl)cc4)C(=O)NCCCN5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M13 compound treatment 0.19 0.15752 0.319 -0.318 -0.35195 -0.8662 -0.32 -0.35437 -0.9409 -0.8592 -0.6518 3122020 ChemDiv3_011541 CC(C)NC(=O)Cn1cc2CCCCc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M14 compound treatment 0.389 0.35652 0.7219 -0.273 -0.30695 -0.7554 0.4 0.36563 0.9708 0.5412 0.3794 3122021 ChemDiv3_011542 COc1ccccc1NC(=O)NCc2nc(N)n(n2)C(=O)Nc3ccccc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M15 compound treatment 1.643 1.6105 2.4983 1.0 0.96605 2.3775 0.8 0.76563 2.0329 3.9888 0.9964 3034897 ChemDiv3_011543 O=C(N1CCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M16 compound treatment 0.233 0.20052 0.406 1.545 1.5111 2.9533 0.846 0.81163 2.1551 3.1838 0.8655 3122022 ChemDiv3_011544 CCc1ccc(NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M17 compound treatment 1.76 1.7275 2.5715 2.5 2.4661 3.5595 2.6 2.5656 3.89 5.7857 0.9862 3034958 ChemDiv3_011545 O=C(NCCCN1CCCC1)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M18 compound treatment -0.222 -0.25448 -0.5153 -0.462 -0.49595 -1.2205 -0.286 -0.32037 -0.8507 -1.4933 -0.9485 3034960 ChemDiv3_011546 CCOC(=O)N1CCN(CC1)C(=O)CSc2ncnc3n(Cc4ccc(F)cc4)nnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M19 compound treatment 1.368 1.3355 2.3006 3.2 3.1661 3.8435 1.385 1.3506 3.0301 5.2967 0.9794 3034961 ChemDiv3_011547 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M20 compound treatment 0.895 0.86252 1.7465 0.455 0.42105 1.0362 0.571 0.53663 1.4249 2.4293 0.9792 3034963 ChemDiv3_011548 Fc1ccc(cc1)n2nnc3c(SCc4ccc(cc4)C(F)(F)F)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M21 compound treatment 0.417 0.38452 0.7786 0.545 0.51105 1.2577 0.467 0.43263 1.1487 1.8389 0.9819 3034964 ChemDiv3_011549 CC(C(=O)NC1CCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M22 compound treatment -0.444 -0.47648 -0.9648 -0.167 -0.20095 -0.4945 0.133 0.098626 0.2619 -0.6914 -0.6199 3034966 ChemDiv3_011550 CN(C(=O)c1cc2CSc3cc(Cl)ccc3-c2s1)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M23 mock treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.4571 0.7 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 M24 mock treatment 0.167 0.13452 0.2724 0.071 0.037054 0.0912 0.167 0.13263 0.3522 0.4132 0.9093 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N01 compound treatment 1.4 1.3675 2.3257 0.385 0.35105 0.864 0.538 0.50363 1.3372 2.6136 0.9273 3122023 ChemDiv3_011551 COC(=O)c1ccccc1NC(=O)CCn2cccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N02 compound treatment -0.238 -0.27048 -0.5477 1.222 1.1881 2.6433 0.0 -0.034374 -0.0913 1.1572 0.4284 3034968 ChemDiv3_011552 COc1ccc2n(C)c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N03 compound treatment 0.35 0.31752 0.643 -0.308 -0.34195 -0.8415 0.8 0.76563 2.0329 1.0591 0.462 3122024 ChemDiv3_011553 O=C(CN1C(=O)C(=NC21CCCC2)c3ccccc3)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N04 compound treatment 0.0 -0.032478 -0.0658 0.6 0.56605 1.3931 0.067 0.032626 0.0866 0.8163 0.5842 3122025 ChemDiv3_011554 CCc1cccc(O[C@@H]2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2NC(=O)C)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N05 compound treatment 0.238 0.20552 0.4162 0.833 0.79905 1.9665 -0.087 -0.12137 -0.3223 1.1896 0.5843 3034970 ChemDiv3_011555 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccccc3F)cs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N06 compound treatment -0.125 -0.15748 -0.3189 0.267 0.23305 0.5736 0.111 0.076626 0.2035 0.2645 0.385 3034972 ChemDiv3_011556 Cc1cc(C)c(C)c(Cn2cnc3ccccc23)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N07 compound treatment 0.37 0.33752 0.6835 -0.125 -0.15895 -0.3912 0.421 0.38663 1.0266 0.7615 0.5885 3122026 ChemDiv3_011557 Cc1nc(CCNC(=O)Cc2ccccc2)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N08 compound treatment 0.353 0.32052 0.649 0.364 0.33005 0.8123 0.923 0.88863 2.3595 2.206 0.8555 3122027 ChemDiv3_011558 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N09 compound treatment 0.412 0.37952 0.7685 0.538 0.50405 1.2405 0.857 0.82263 2.1843 2.421 0.9216 3034973 ChemDiv3_011559 CC(C)CN(CC(C)C)C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N10 compound treatment -0.444 -0.47648 -0.9648 0.25 0.21605 0.5317 0.143 0.10863 0.2884 -0.0835 -0.0734 3122028 ChemDiv3_011560 CC(c1ccccc1)n2cnc3cc(C)c(C)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N11 compound treatment -0.444 -0.47648 -0.9648 -0.333 -0.36695 -0.9031 -0.062 -0.096374 -0.2559 -1.2262 -0.9109 3122029 ChemDiv3_011561 COc1ccc(cc1OC)C(=O)NCc2cn3ccsc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N12 compound treatment -0.187 -0.21948 -0.4444 -0.083 -0.11695 -0.2878 -0.167 -0.20137 -0.5347 -0.7315 -0.9721 3034975 ChemDiv3_011562 CC(C)Cc1nc2ccccc2n1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N13 compound treatment 0.053 0.020522 0.0416 0.308 0.27405 0.6745 0.267 0.23263 0.6177 0.77 0.8411 3122030 ChemDiv3_011563 Cc1cccc(c1)N(Cc2cc(=O)n3ccccc3n2)C4=NC5CS(=O)(=O)CC5S4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N14 compound treatment 0.5 0.46752 0.9467 0.917 0.88305 2.1732 0.5 0.46563 1.2364 2.5151 0.9407 3034977 ChemDiv3_011564 CCCCn1c(nc2ccccc12)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N15 compound treatment 3.75 3.7175 3.3039 3.692 3.6581 3.9976 1.125 1.0906 2.7323 5.793 0.9882 3122031 ChemDiv3_011565 CCCNC(=O)Cc1c(C)nc2cc(nn2c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N16 compound treatment 0.414 0.38152 0.7726 0.909 0.87505 2.1535 -0.125 -0.15937 -0.4232 1.4451 0.6211 3034979 ChemDiv3_011566 Cc1nc2ccccc2n1Cc3cccc(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N17 compound treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.4251 -0.5546 3122032 ChemDiv3_011567 CC1(Cc2ccccc2C(=O)O1)C(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N18 compound treatment 0.944 0.91152 1.8458 0.188 0.15405 0.3791 0.0 -0.034374 -0.0913 1.2319 0.653 1773751 ChemDiv3_011568 OC(=O)C1CCN(CC1)C(=O)NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N19 compound treatment 0.538 0.50552 1.0236 0.15 0.11605 0.2856 0.722 0.68763 1.8258 1.81 0.8568 3122033 ChemDiv3_011569 O=C(NC1CCCC1)Nc2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N20 compound treatment 0.286 0.25352 0.5134 -0.308 -0.34195 -0.8415 0.154 0.11963 0.3176 -0.0061 -0.0059 3034982 ChemDiv3_011570 OC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC3CCCCC32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N21 compound treatment 0.765 0.73252 1.4833 0.462 0.42805 1.0535 0.643 0.60863 1.616 2.3976 0.9853 3122034 ChemDiv3_011571 CCOC(=O)CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N22 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.429 0.39463 1.0478 1.2292 0.7905 3122035 ChemDiv3_011572 Cc1ccc2nc3ccc(nn3c(=O)c2c1)N4CCC(Cc5ccccc5)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N23 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3061 -0.8135 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 N24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O01 compound treatment 0.36 0.32752 0.6632 0.636 0.60205 1.4817 0.333 0.29863 0.7929 1.6961 0.9388 3034983 ChemDiv3_011573 CC1CC(=O)N(Cc2ccc(F)cc2)c3ccccc3S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O02 compound treatment 0.1 0.067522 0.1367 0.071 0.037054 0.0912 0.273 0.23863 0.6336 0.4974 0.7599 3122036 ChemDiv3_011574 CCCNC(=O)C1CCN(CC1)c2nn3c(=O)cc(C)nc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O03 compound treatment 0.05 0.017522 0.0355 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.1568 0.4589 3034985 ChemDiv3_011575 CCC(Sc1nc2ccncc2[nH]1)C(=O)N(CC)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O04 compound treatment 0.5 0.46752 0.9467 0.2 0.16605 0.4087 0.909 0.87463 2.3223 2.1233 0.8356 3035023 ChemDiv3_011576 CCc1nn(C(C)C(=O)NC)c(=O)c2cc3occc3n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O05 compound treatment 0.163 0.13052 0.2643 0.571 0.53705 1.3217 1.933 1.8986 3.4976 2.935 0.783 3035025 ChemDiv3_011577 Clc1cccc(CSc2nc3ccncc3n2CC(=O)NCC4CCCO4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O06 compound treatment 0.024 -0.0084775 -0.0172 -0.133 -0.16695 -0.4109 0.125 0.090626 0.2406 -0.1082 -0.2271 3035026 ChemDiv3_011578 CCC(C(=O)Nc1ccccc1CC)n2nc(C)n3c(cc4cc(C)ccc43)c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O07 compound treatment 3.615 3.5825 3.2722 2.75 2.7161 3.6718 3.154 3.1196 4.1289 6.393 0.9955 3035028 ChemDiv3_011579 Fc1ccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O08 compound treatment -0.533 -0.56548 -1.1451 0.3 0.26605 0.6548 -0.083 -0.11737 -0.3117 -0.463 -0.3416 3035029 ChemDiv3_011580 CCn1c(cc2oc3ccccc3c12)C(=O)NC4CCCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O09 compound treatment 3.786 3.7535 3.3121 2.909 2.8751 3.7364 3.4 3.3656 4.2178 6.5046 0.9952 3035031 ChemDiv3_011581 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O10 compound treatment 0.571 0.53852 1.0905 0.231 0.19705 0.485 0.667 0.63263 1.6798 1.8794 0.9121 3122037 ChemDiv3_011582 CCOC(=O)c1cccc(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O11 compound treatment 2.333 2.3005 2.8621 1.692 1.6581 3.0718 1.667 1.6326 3.2925 5.3268 0.9984 3122217 ChemDiv3_011583 Cc1ccccc1Cn2c3ccccc3c4cnn(CC(=O)N5CCCC5)c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O12 compound treatment -0.056 -0.088478 -0.1792 -0.462 -0.49595 -1.2205 -0.615 -0.64937 -1.7242 -1.8036 -0.8507 3035034 ChemDiv3_011584 Fc1ccc(cc1)c2nc(CC(=O)Nc3ccccc3)co2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O13 compound treatment 2.429 2.3965 2.9021 2.667 2.6331 3.636 2.929 2.8946 4.0391 6.1068 0.9912 3122218 ChemDiv3_011585 O=C(Cn1cc2CCCCc2n1)NCCCN3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O14 compound treatment 0.654 0.62152 1.2585 0.0 -0.033946 -0.0835 -0.286 -0.32037 -0.8507 0.1872 0.1231 3035036 ChemDiv3_011586 Nc1nc(CNS(=O)(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O15 compound treatment 0.545 0.51252 1.0378 0.692 0.65805 1.6195 0.0 -0.034374 -0.0913 1.4815 0.7693 3122219 ChemDiv3_011587 NC(=O)C1CCN(CC1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O16 compound treatment 2.438 2.4055 2.9058 2.5 2.4661 3.5595 3.4 3.3656 4.2178 6.1679 0.9889 3035038 ChemDiv3_011588 CN(C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O17 compound treatment 0.1 0.067522 0.1367 0.737 0.70305 1.7302 0.75 0.71563 1.9002 2.175 0.8451 3122220 ChemDiv3_011589 CN1CCN(CCNC(=O)c2cnn(c2n3cccc3)c4ccccc4)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O18 compound treatment 2.333 2.3005 2.8621 0.308 0.27405 0.6745 3.154 3.1196 4.1289 4.4256 0.8731 3122221 ChemDiv3_011590 NC(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O19 compound treatment 3.769 3.7365 3.3082 3.182 3.1481 3.8373 4.333 4.2986 4.4882 6.7167 0.9923 3035040 ChemDiv3_011591 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCc4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O20 compound treatment -0.187 -0.21948 -0.4444 0.273 0.23905 0.5883 -0.231 -0.26537 -0.7046 -0.3237 -0.3174 3122222 ChemDiv3_011592 COc1ccc(cc1)n2nnc3c(SCC(=O)N4CCc5ccccc45)ncnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O21 compound treatment 5.2 5.1675 3.5663 2.385 2.3511 3.503 4.733 4.6986 4.5803 6.7259 0.992 3122223 ChemDiv3_011593 CC(C(=O)NCc1ccco1)n2c3ccccc3c4cnn(C)c(=O)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O22 compound treatment 1.688 1.6555 2.5272 0.75 0.71605 1.7622 2.0 1.9656 3.5441 4.5227 0.9631 3035044 ChemDiv3_011594 COCCn1c(CCC(=O)NCc2ccc(OC)cc2)nc3cccnc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O23 mock treatment 0.2 0.16752 0.3392 0.385 0.35105 0.864 0.154 0.11963 0.3176 0.878 0.895 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 O24 mock treatment 0.188 0.15552 0.3149 0.357 0.32305 0.795 0.071 0.036626 0.0973 0.697 0.8098 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P01 compound treatment 0.579 0.54652 1.1067 0.357 0.32305 0.795 0.545 0.51063 1.3558 1.8807 0.9784 3122224 ChemDiv3_011595 O=C(CCn1cccc1)NCC2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P02 compound treatment 0.313 0.28052 0.568 -0.2 -0.23395 -0.5758 0.091 0.056626 0.1504 0.0824 0.1001 3122225 ChemDiv3_011596 CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)NCc3ccco3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P03 compound treatment -0.067 -0.099478 -0.2014 -0.583 -0.61695 -1.5183 -0.091 -0.12537 -0.3329 -1.1851 -0.7561 3035046 ChemDiv3_011597 COc1ccc(cc1)C2=NC(NC(C2)c3cc(Cl)ccc3O)c4sccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P04 compound treatment 0.158 0.12552 0.2542 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.401 0.6725 3035047 ChemDiv3_011598 CC(C)OC(=O)Cn1c2ccccc2c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P05 compound treatment 0.4 0.36752 0.7442 0.455 0.42105 1.0362 0.818 0.78363 2.0807 2.2292 0.9134 3122226 ChemDiv3_011599 COc1ccc(cc1)c2nc(CNS(=O)(=O)N(C)C)cs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P06 compound treatment -0.031 -0.063478 -0.1285 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.5304 -0.7404 1557138 ChemDiv3_011600 CC(C)(C)c1ccc(CSCc2nc3ccccc3[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P07 compound treatment 0.015 -0.017478 -0.0354 0.529 0.49505 1.2183 0.567 0.53263 1.4143 1.4995 0.8032 3035050 ChemDiv3_011601 CC(=O)NCCc1csc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P08 compound treatment 1.81 1.7775 2.6011 1.538 1.5041 2.9474 2.462 2.4276 3.82 5.4089 0.9868 3122227 ChemDiv3_011602 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4n3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P09 compound treatment -0.062 -0.094478 -0.1913 -0.071 -0.10495 -0.2583 0.077 0.042626 0.1132 -0.1942 -0.57 3035080 ChemDiv3_011603 CN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P10 compound treatment 0.091 0.058522 0.1185 0.714 0.68005 1.6736 0.786 0.75163 1.9957 2.1869 0.8388 3035081 ChemDiv3_011604 CCn1c(nc2ccccc12)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P11 compound treatment 0.273 0.24052 0.487 0.929 0.89505 2.2028 0.2 0.16563 0.4398 1.8069 0.7861 3035082 ChemDiv3_011605 Cc1csc2nc(CNC(=O)C3CCCCC3)cn12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P12 compound treatment -0.333 -0.36548 -0.7401 0.294 0.26005 0.64 0.933 0.89863 2.3861 1.3198 0.5118 3035083 ChemDiv3_011606 CC(C)c1nc2ccccc2n1Cc3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P13 compound treatment 2.636 2.6035 2.9821 1.563 1.5291 2.9685 1.923 1.8886 3.4905 5.4508 0.997 3035085 ChemDiv3_011607 CCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P14 compound treatment 0.143 0.11052 0.2238 0.077 0.043054 0.106 0.091 0.056626 0.1504 0.2772 0.9569 3035086 ChemDiv3_011608 CC(C)CCn1c(nc2ccccc12)c3cccc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P15 compound treatment 0.438 0.40552 0.8212 0.364 0.33005 0.8123 0.364 0.32963 0.8752 1.4484 0.9994 3035088 ChemDiv3_011609 Cc1nn(c2nc(C)c(CCC(=O)NCCCc3ccccc3)c(C)c12)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P16 compound treatment 0.864 0.83152 1.6838 1.455 1.4211 2.8745 1.0 0.96563 2.564 4.112 0.9782 3122228 ChemDiv3_011610 Cc1cccc(Cn2c(CCNC(=O)C(C)(C)C)nc3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P17 compound treatment 1.588 1.5555 2.4619 0.846 0.81205 1.9985 1.167 1.1326 2.7849 4.183 0.9912 3035090 ChemDiv3_011611 CSc1cccc(NC(=O)c2ccc3snnc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P18 compound treatment 0.012 -0.020478 -0.0415 0.455 0.42105 1.0362 0.667 0.63263 1.6798 1.5441 0.7822 1296436 ChemDiv3_011612 Cc1[nH]c2ccc(cc2c1C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P19 compound treatment -0.3 -0.33248 -0.6732 -0.042 -0.075946 -0.1869 -0.182 -0.21637 -0.5745 -0.8283 -0.9157 3122229 ChemDiv3_011613 CCOc1ccc(CCNC(=O)Nc2ccc3snnc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P20 compound treatment 0.3 0.26752 0.5417 0.462 0.42805 1.0535 0.462 0.42763 1.1355 1.5765 0.9608 1243733 ChemDiv3_011614 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P21 compound treatment 0.176 0.14352 0.2906 -0.125 -0.15895 -0.3912 0.0 -0.034374 -0.0913 -0.1107 -0.2234 3122230 ChemDiv3_011615 Cc1ccsc1CCN2CSC3=C(C#N)C(CC(=O)N3C2)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P22 compound treatment 0.55 0.51752 1.0479 0.214 0.18005 0.4431 0.615 0.58063 1.5417 1.751 0.9138 3035093 ChemDiv3_011616 CC(C)c1ccc(NCCNC2CCCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P23 mock treatment 0.043 0.010522 0.0213 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 0.0066 0.053 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2033 P24 mock treatment -0.074 -0.10648 -0.2156 0.053 0.019054 0.0469 0.25 0.21563 0.5725 0.2331 0.38 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A01 compound treatment 0.607 0.57452 1.1634 -0.727 -0.76095 -1.8727 -0.619 -0.65337 -1.7349 -1.4112 -0.503 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A02 compound treatment 0.2 0.16752 0.3392 0.636 0.60205 1.4817 0.933 0.89863 2.3861 2.4289 0.8585 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A03 compound treatment 0.308 0.27552 0.5579 -0.2 -0.23395 -0.5758 0.455 0.42063 1.1169 0.6345 0.4615 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A04 compound treatment -0.154 -0.18648 -0.3776 0.182 0.14805 0.3644 0.357 0.32263 0.8567 0.4869 0.4847 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A05 compound treatment 0.105 0.072522 0.1469 0.364 0.33005 0.8123 0.286 0.25163 0.6681 0.9395 0.8847 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A06 compound treatment 1.625 1.5925 2.4866 1.8 1.7661 3.1516 1.846 1.8116 3.4344 5.238 0.9915 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A07 compound treatment 2.353 2.3205 2.8706 1.5 1.4661 2.9146 1.5 1.4656 3.1436 5.155 0.9992 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A08 compound treatment 1.267 1.2345 2.2171 1.0 0.96605 2.3775 3.333 3.2986 4.1945 5.0743 0.9562 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A09 compound treatment 0.545 0.51252 1.0378 0.364 0.33005 0.8123 0.813 0.77863 2.0674 2.2618 0.9225 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A10 compound treatment 0.622 0.58952 1.1937 1.154 1.1201 2.5673 0.905 0.87063 2.3117 3.5061 0.9592 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A11 compound treatment 2.333 2.3005 2.8621 0.182 0.14805 0.3644 2.583 2.5486 3.8816 4.1038 0.8485 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A12 compound treatment 0.538 0.50552 1.0236 0.545 0.51105 1.2577 0.455 0.42063 1.1169 1.962 0.9964 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A13 compound treatment 0.095 0.062522 0.1266 0.727 0.69305 1.7056 0.211 0.17663 0.469 1.3286 0.7492 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A14 compound treatment -0.333 -0.36548 -0.7401 0.364 0.33005 0.8123 0.143 0.10863 0.2884 0.2082 0.1833 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A15 compound treatment 0.688 0.65552 1.3274 0.636 0.60205 1.4817 0.182 0.14763 0.392 1.8481 0.9115 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A16 compound treatment -1.132 -1.1645 -2.358 -1.2 -1.2339 -3.0368 -0.692 -0.72637 -1.9287 -4.2282 -0.983 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A17 compound treatment 0.842 0.80952 1.6392 0.8 0.76605 1.8853 0.857 0.82263 2.1843 3.296 0.9932 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A18 compound treatment -0.437 -0.46948 -0.9507 -0.364 -0.39795 -0.9794 -0.286 -0.32037 -0.8507 -1.6054 -0.9982 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A19 compound treatment 0.773 0.74052 1.4995 1.0 0.96605 2.3775 2.833 2.7986 3.998 4.5466 0.9303 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A20 compound treatment -1.2 -1.2325 -2.4957 -0.3 -0.33395 -0.8219 -0.333 -0.36737 -0.9755 -2.4786 -0.8843 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A21 compound treatment 0.5 0.46752 0.9467 0.091 0.057054 0.1404 -0.071 -0.10537 -0.2798 0.4661 0.4675 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A22 compound treatment -0.714 -0.74648 -1.5116 -0.25 -0.28395 -0.6988 -0.421 -0.45537 -1.2091 -1.9742 -0.9593 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A23 mock treatment 0.538 0.50552 1.0236 -0.154 -0.18795 -0.4625 0.077 0.042626 0.1132 0.3893 0.3448 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 A24 mock treatment 0.231 0.19852 0.402 0.182 0.14805 0.3644 0.364 0.32963 0.8752 0.9478 0.9204 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B01 compound treatment -0.706 -0.73848 -1.4954 -0.385 -0.41895 -1.031 -0.538 -0.57237 -1.5198 -2.3361 -0.9864 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B02 compound treatment -0.267 -0.29948 -0.6064 -0.333 -0.36695 -0.9031 -0.417 -0.45137 -1.1985 -1.5635 -0.966 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B03 compound treatment 0.5 0.46752 0.9467 1.467 1.4331 2.8853 3.545 3.5106 4.2662 4.6755 0.8929 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B04 compound treatment -0.129 -0.16148 -0.327 0.455 0.42105 1.0362 0.176 0.14163 0.3761 0.6266 0.545 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B05 compound treatment 1.209 1.1765 2.1659 3.1 3.0661 3.8082 1.231 1.1966 2.8614 5.1012 0.9749 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B06 compound treatment -0.412 -0.44448 -0.9 -0.562 -0.59595 -1.4667 -0.769 -0.80337 -2.1332 -2.598 -0.9479 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B07 compound treatment 0.667 0.63452 1.2849 0.692 0.65805 1.6195 0.462 0.42763 1.1355 2.3324 0.9889 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B08 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 3.643 3.6086 4.2973 2.9794 0.677 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B09 compound treatment -0.312 -0.34448 -0.6975 0.0 -0.033946 -0.0835 -0.409 -0.44337 -1.1773 -1.1307 -0.8247 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B10 compound treatment -0.176 -0.20848 -0.4222 0.167 0.13305 0.3275 0.4 0.36563 0.9708 0.5058 0.4565 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B11 compound treatment -0.294 -0.32648 -0.6611 0.125 0.091054 0.2241 0.438 0.40363 1.0717 0.3665 0.2865 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B12 compound treatment 0.077 0.044522 0.0902 0.154 0.12005 0.2955 -0.083 -0.11737 -0.3117 0.0427 0.0973 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B13 compound treatment 0.048 0.015522 0.0314 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.4369 -0.6151 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B14 compound treatment 1.2 1.1675 2.1578 0.636 0.60205 1.4817 0.462 0.42763 1.1355 2.7568 0.9662 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B15 compound treatment 3.0 2.9675 3.1046 0.714 0.68005 1.6736 4.8 4.7656 4.5947 5.4115 0.9343 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B16 compound treatment -1.9 -1.9325 -3.9131 -1.538 -1.5719 -3.8686 -0.8 -0.83437 -2.2155 -5.7719 -0.973 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B17 compound treatment -0.766 -0.79848 -1.6169 -0.692 -0.72595 -1.7866 -1.462 -1.4964 -3.9732 -4.2589 -0.9165 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B18 compound treatment 1.0 0.96752 1.9592 0.563 0.52905 1.302 2.0 1.9656 3.5441 3.929 0.9237 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B19 compound treatment -0.133 -0.16548 -0.3351 0.308 0.27405 0.6745 -0.429 -0.46337 -1.2304 -0.5144 -0.3566 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B20 compound treatment 0.313 0.28052 0.568 0.214 0.18005 0.4431 -0.286 -0.32037 -0.8507 0.0927 0.0831 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B21 compound treatment -1.471 -1.5035 -3.0444 -0.933 -0.96695 -2.3797 -1.13 -1.1644 -3.0917 -4.9166 -0.9935 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B22 compound treatment -0.214 -0.24648 -0.4991 -0.067 -0.10095 -0.2484 -0.357 -0.39137 -1.0392 -1.0316 -0.8747 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B23 mock treatment 0.25 0.21752 0.4405 -0.133 -0.16695 -0.4109 0.267 0.23263 0.6177 0.3737 0.4332 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 B24 mock treatment -0.312 -0.34448 -0.6975 -0.312 -0.34595 -0.8514 -0.083 -0.11737 -0.3117 -1.0742 -0.9391 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C01 compound treatment 4.0 3.9675 3.3585 2.818 2.7841 3.7 2.25 2.2156 3.7021 6.2127 0.999 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C02 compound treatment -0.391 -0.42348 -0.8575 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 -0.0788 -0.0665 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C03 compound treatment -0.091 -0.12348 -0.25 0.267 0.23305 0.5736 -0.308 -0.34237 -0.9091 -0.3381 -0.3063 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C04 compound treatment 0.5 0.46752 0.9467 1.0 0.96605 2.3775 1.25 1.2156 2.8834 3.5839 0.9296 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C05 compound treatment -0.174 -0.20648 -0.4181 0.063 0.029054 0.0715 0.235 0.20063 0.5327 0.1075 0.1578 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C06 compound treatment 0.625 0.59252 1.1998 0.583 0.54905 1.3512 1.0 0.96563 2.564 2.9532 0.9415 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C07 compound treatment 3.417 3.3845 3.2228 2.727 2.6931 3.662 3.75 3.7156 4.3301 6.4749 0.9927 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C08 compound treatment 3.643 3.6105 3.2789 0.667 0.63305 1.558 3.833 3.7986 4.3546 5.3067 0.936 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C09 compound treatment 2.625 2.5925 2.978 2.917 2.8831 3.7396 2.571 2.5366 3.8757 6.116 0.9938 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C10 compound treatment 0.938 0.90552 1.8336 1.077 1.0431 2.4756 0.529 0.49463 1.3134 3.2462 0.9693 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C11 compound treatment 0.4 0.36752 0.7442 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.5648 0.6943 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C12 compound treatment 0.118 0.085522 0.1732 0.286 0.25205 0.6203 0.467 0.43263 1.1487 1.1213 0.8515 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C13 compound treatment 1.267 1.2345 2.2171 -0.545 -0.57895 -1.4248 0.818 0.78363 2.0807 1.6587 0.494 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C14 compound treatment 0.118 0.085522 0.1732 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.2697 -0.556 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C15 compound treatment 0.682 0.64952 1.3152 0.867 0.83305 2.0502 0.0 -0.034374 -0.0913 1.8903 0.7755 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C16 compound treatment 1.667 1.6345 2.5138 1.545 1.5111 2.9533 1.769 1.7346 3.3754 5.1052 0.993 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C17 compound treatment -0.064 -0.096478 -0.1954 0.75 0.71605 1.7622 0.4 0.36563 0.9708 1.4651 0.7248 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C18 compound treatment 0.839 0.80652 1.6331 0.917 0.88305 2.1732 2.462 2.4276 3.82 4.4031 0.9391 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C19 compound treatment 0.917 0.88452 1.7911 0.583 0.54905 1.3512 0.833 0.79863 2.1205 3.0385 0.9842 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C20 compound treatment 0.867 0.83452 1.6898 0.917 0.88305 2.1732 1.0 0.96563 2.564 3.7107 0.9864 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C21 compound treatment 0.591 0.55852 1.131 0.438 0.40405 0.9944 0.684 0.64963 1.7249 2.223 0.9708 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C22 compound treatment 0.938 0.90552 1.8336 0.692 0.65805 1.6195 0.5 0.46563 1.2364 2.7075 0.9877 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C23 mock treatment 0.111 0.078522 0.159 -0.154 -0.18795 -0.4625 0.154 0.11963 0.3176 0.0081 0.014 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 C24 mock treatment 0.313 0.28052 0.568 0.214 0.18005 0.4431 0.333 0.29863 0.7929 1.0416 0.9722 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D01 compound treatment 0.056 0.023522 0.0476 -0.071 -0.10495 -0.2583 -0.077 -0.11137 -0.2957 -0.2924 -0.7392 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D02 compound treatment 0.462 0.42952 0.8698 -0.25 -0.28395 -0.6988 0.364 0.32963 0.8752 0.604 0.426 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D03 compound treatment 0.067 0.034522 0.0699 0.462 0.42805 1.0535 0.545 0.51063 1.3558 1.4314 0.833 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D04 compound treatment 4.95 4.9175 3.529 3.545 3.5111 3.9546 3.545 3.5106 4.2662 6.7838 0.997 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D05 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D06 compound treatment 1.615 1.5825 2.4799 0.545 0.51105 1.2577 0.867 0.83263 2.2108 3.4344 0.9668 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D07 compound treatment 1.64 1.6075 2.4964 2.0 1.9661 3.2856 1.789 1.7546 3.391 5.296 0.9916 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D08 compound treatment 0.1 0.067522 0.1367 0.25 0.21605 0.5317 0.4 0.36563 0.9708 0.9464 0.8486 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D09 compound treatment 0.176 0.14352 0.2906 0.2 0.16605 0.4087 0.154 0.11963 0.3176 0.5871 0.9891 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D10 compound treatment 0.476 0.44352 0.8981 1.2 1.1661 2.6192 0.786 0.75163 1.9957 3.183 0.9325 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D11 compound treatment 6.714 6.6815 3.747 6.154 6.1201 4.4809 3.308 3.2736 4.1856 7.1669 0.9974 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D12 compound treatment 0.944 0.91152 1.8458 0.813 0.77905 1.9173 0.6 0.56563 1.5019 3.0397 0.9947 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D13 compound treatment 0.824 0.79152 1.6028 0.385 0.35105 0.864 0.455 0.42063 1.1169 2.069 0.9686 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D14 compound treatment -0.077 -0.10948 -0.2217 0.231 0.19705 0.485 0.091 0.056626 0.1504 0.2388 0.431 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D15 compound treatment 0.864 0.83152 1.6838 0.882 0.84805 2.0871 1.1 1.0656 2.7001 3.736 0.9817 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D16 compound treatment 1.143 1.1105 2.1047 1.091 1.0571 2.4928 1.091 1.0566 2.6884 4.2065 0.995 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D17 compound treatment 0.316 0.28352 0.5741 0.636 0.60205 1.4817 0.583 0.54863 1.4567 2.028 0.9407 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D18 compound treatment 0.538 0.50552 1.0236 0.5 0.46605 1.147 0.667 0.63263 1.6798 2.223 0.9763 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D19 compound treatment 0.95 0.91752 1.8579 2.5 2.4661 3.5595 2.857 2.8226 4.0084 5.442 0.9592 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D20 compound treatment 1.222 1.1895 2.1776 0.571 0.53705 1.3217 0.867 0.83263 2.2108 3.2968 0.9774 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D21 compound treatment -0.059 -0.091478 -0.1852 0.071 0.037054 0.0912 0.154 0.11963 0.3176 0.1291 0.3408 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D22 compound treatment 1.267 1.2345 2.2171 1.0 0.96605 2.3775 0.8 0.76563 2.0329 3.8264 0.998 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D23 mock treatment -0.125 -0.15748 -0.3189 0.125 0.091054 0.2241 0.077 0.042626 0.1132 0.0106 0.0262 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 D24 mock treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 0.1477 0.2202 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E01 compound treatment 0.05 0.017522 0.0355 0.0 -0.033946 -0.0835 0.158 0.12363 0.3283 0.1618 0.475 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E02 compound treatment 0.895 0.86252 1.7465 0.455 0.42105 1.0362 0.353 0.31863 0.846 2.0951 0.9523 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E03 compound treatment 0.333 0.30052 0.6085 -0.364 -0.39795 -0.9794 -0.385 -0.41937 -1.1135 -0.857 -0.5346 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E04 compound treatment 0.184 0.15152 0.3068 0.6 0.56605 1.3931 0.833 0.79863 2.1205 2.2057 0.8631 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E05 compound treatment 0.4 0.36752 0.7442 0.6 0.56605 1.3931 0.571 0.53663 1.4249 2.0566 0.9668 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E06 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.0389 0.28 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E07 compound treatment 0.435 0.40252 0.8151 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.6538 0.7135 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E08 compound treatment -1.0 -1.0325 -2.0907 -0.222 -0.25595 -0.6299 -0.5 -0.53437 -1.4189 -2.3899 -0.9178 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E09 compound treatment 0.273 0.24052 0.487 0.5 0.46605 1.147 0.643 0.60863 1.616 1.8764 0.9195 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E10 compound treatment -0.267 -0.29948 -0.6064 0.182 0.14805 0.3644 0.429 0.39463 1.0478 0.4652 0.368 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E11 compound treatment 0.429 0.39652 0.8029 0.923 0.88905 2.188 0.923 0.88863 2.3595 3.0891 0.9314 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E12 compound treatment 0.583 0.55052 1.1148 1.1 1.0661 2.5037 0.909 0.87463 2.3223 3.4299 0.9548 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E13 compound treatment 0.3 0.26752 0.5417 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.2323 0.9838 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E14 compound treatment 0.625 0.59252 1.1998 0.273 0.23905 0.5883 0.611 0.57663 1.5311 1.9164 0.943 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E15 compound treatment -0.375 -0.40748 -0.8251 -0.545 -0.57895 -1.4248 0.0 -0.034374 -0.0913 -1.3517 -0.8197 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E16 compound treatment 0.486 0.45352 0.9184 0.9 0.86605 2.1314 0.818 0.78363 2.0807 2.9621 0.9503 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E17 compound treatment 1.19 1.1575 2.1486 1.2 1.1661 2.6192 0.571 0.53663 1.4249 3.5754 0.9728 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E18 compound treatment 1.667 1.6345 2.5138 1.3 1.2661 2.7255 1.077 1.0426 2.6699 4.5664 0.9994 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E19 compound treatment 1.5 1.4675 2.4005 1.0 0.96605 2.3775 0.667 0.63263 1.6798 3.7284 0.9881 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E20 compound treatment 0.462 0.42952 0.8698 0.0 -0.033946 -0.0835 0.467 0.43263 1.1487 1.1171 0.774 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E21 compound treatment 1.273 1.2405 2.2222 0.545 0.51105 1.2577 1.0 0.96563 2.564 3.4895 0.9643 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E22 compound treatment 0.846 0.81352 1.6473 0.909 0.87505 2.1535 1.286 1.2516 2.9241 3.8826 0.9737 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E23 mock treatment 0.571 0.53852 1.0905 -0.308 -0.34195 -0.8415 0.125 0.090626 0.2406 0.2826 0.2021 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 E24 mock treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 0.1 0.065626 0.1743 -0.1277 -0.3372 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F01 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 0.0 -0.034374 -0.0913 0.5076 0.487 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F02 compound treatment 0.533 0.50052 1.0135 0.667 0.63305 1.558 0.308 0.27363 0.7265 1.9041 0.9542 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F03 compound treatment 1.286 1.2535 2.2333 2.3 2.2661 3.4589 1.5 1.4656 3.1436 5.1014 0.9848 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F04 compound treatment -1.091 -1.1235 -2.275 -0.6 -0.63395 -1.5602 0.231 0.19663 0.5221 -1.9128 -0.6813 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F05 compound treatment 0.736 0.70352 1.4246 1.0 0.96605 2.3775 0.538 0.50363 1.3372 2.9672 0.9642 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F06 compound treatment 1.438 1.4055 2.3548 0.8 0.76605 1.8853 1.5 1.4656 3.1436 4.263 0.9785 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F07 compound treatment 1.176 1.1435 2.1357 0.6 0.56605 1.3931 0.714 0.67963 1.8046 3.0792 0.9857 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F08 compound treatment 2.375 2.3425 2.8798 1.429 1.3951 2.8507 1.708 1.6736 3.3265 5.2291 0.9974 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F09 compound treatment 0.526 0.49352 0.9993 0.857 0.82305 2.0256 1.211 1.1766 2.8379 3.3849 0.9332 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F10 compound treatment 0.0 -0.032478 -0.0658 -0.187 -0.22095 -0.5438 0.308 0.27363 0.7265 0.0676 0.0743 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F11 compound treatment 0.357 0.32452 0.6571 0.571 0.53705 1.3217 0.462 0.42763 1.1355 1.798 0.9655 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F12 compound treatment 0.0 -0.032478 -0.0658 0.438 0.40405 0.9944 -0.083 -0.11737 -0.3117 0.3562 0.3411 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F13 compound treatment 0.118 0.085522 0.1732 0.091 0.057054 0.1404 -0.273 -0.30737 -0.8162 -0.2902 -0.343 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F14 compound treatment 0.889 0.85652 1.7344 0.727 0.69305 1.7056 0.909 0.87463 2.3223 3.3269 0.9892 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F15 compound treatment 3.769 3.7365 3.3082 0.769 0.73505 1.809 3.182 3.1476 4.1395 5.3444 0.9545 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F16 compound treatment 0.08 0.047522 0.0962 0.778 0.74405 1.8311 0.833 0.79863 2.1205 2.3371 0.8337 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F17 compound treatment 1.08 1.0475 2.0428 0.909 0.87505 2.1535 2.0 1.9656 3.5441 4.469 0.9667 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F18 compound treatment 0.882 0.84952 1.7202 0.688 0.65405 1.6097 0.733 0.69863 1.855 2.9935 0.9983 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F19 compound treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 0.357 0.32263 0.8567 0.8258 0.7625 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F20 compound treatment 1.75 1.7175 2.5655 0.786 0.75205 1.8508 0.238 0.20363 0.5407 2.8619 0.8918 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F21 compound treatment 0.6 0.56752 1.1492 0.643 0.60905 1.4989 0.588 0.55363 1.47 2.3776 0.9934 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F22 compound treatment 0.059 0.026522 0.0537 0.313 0.27905 0.6868 0.556 0.52163 1.385 1.2272 0.7933 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F23 mock treatment 0.25 0.21752 0.4405 0.077 0.043054 0.106 0.214 0.17963 0.477 0.5908 0.8982 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 F24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.2784 -0.7967 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G01 compound treatment 1.0 0.96752 1.9592 0.545 0.51105 1.2577 0.417 0.38263 1.016 2.4438 0.9621 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G02 compound treatment 0.938 0.90552 1.8336 0.8 0.76605 1.8853 0.545 0.51063 1.3558 2.9299 0.9902 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G03 compound treatment 1.65 1.6175 2.5029 -0.286 -0.31995 -0.7874 -0.556 -0.59037 -1.5676 0.0854 0.0279 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G04 compound treatment -1.312 -1.3445 -2.7225 -1.091 -1.1249 -2.7685 -0.917 -0.95137 -2.5261 -4.6287 -0.9992 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G05 compound treatment -0.048 -0.080478 -0.163 0.818 0.78405 1.9296 0.538 0.50363 1.3372 1.792 0.7615 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G06 compound treatment 0.222 0.18952 0.3838 0.727 0.69305 1.7056 0.462 0.42763 1.1355 1.8619 0.8931 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G07 compound treatment 0.077 0.044522 0.0902 0.273 0.23905 0.5883 0.167 0.13263 0.3522 0.595 0.8604 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G08 compound treatment 0.867 0.83452 1.6898 0.818 0.78405 1.9296 0.923 0.88863 2.3595 3.452 0.9905 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G09 compound treatment 0.643 0.61052 1.2363 0.273 0.23905 0.5883 0.385 0.35063 0.931 1.5909 0.9609 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G10 compound treatment 0.211 0.17852 0.3615 0.083 0.049054 0.1207 -0.071 -0.10537 -0.2798 0.1169 0.2472 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G11 compound treatment -0.526 -0.55848 -1.1309 -0.032 -0.065946 -0.1623 -0.385 -0.41937 -1.1135 -1.3895 -0.871 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G12 compound treatment 0.4 0.36752 0.7442 0.308 0.27405 0.6745 0.313 0.27863 0.7398 1.2462 0.999 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G13 compound treatment 1.313 1.2805 2.256 1.091 1.0571 2.4928 0.917 0.88263 2.3436 4.0947 0.9991 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G14 compound treatment -0.176 -0.20848 -0.4222 -0.182 -0.21595 -0.5315 0.091 0.056626 0.1504 -0.4638 -0.6671 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G15 compound treatment 0.238 0.20552 0.4162 0.286 0.25205 0.6203 0.0 -0.034374 -0.0913 0.5457 0.7252 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G16 compound treatment 1.529 1.4965 2.4211 0.727 0.69305 1.7056 1.231 1.1966 2.8614 4.0346 0.9797 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G17 compound treatment -0.2 -0.23248 -0.4708 0.727 0.69305 1.7056 0.385 0.35063 0.931 1.2505 0.6254 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G18 compound treatment 0.078 0.045522 0.0922 0.545 0.51105 1.2577 0.231 0.19663 0.5221 1.0808 0.7919 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G19 compound treatment 1.154 1.1215 2.1151 1.417 1.3831 2.8396 1.25 1.2156 2.8834 4.5253 0.991 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G20 compound treatment 0.8 0.76752 1.5542 0.438 0.40405 0.9944 0.692 0.65763 1.7462 2.4796 0.9761 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G21 compound treatment -1.867 -1.8995 -3.8463 -2.455 -2.4889 -6.1254 -2.462 -2.4964 -6.6285 -9.5841 -0.9769 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G22 compound treatment 0.824 0.79152 1.6028 2.538 2.5041 3.5775 2.357 2.3226 3.7633 5.1636 0.9502 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G23 mock treatment 0.118 0.085522 0.1732 0.094 0.060054 0.1478 0.231 0.19663 0.5221 0.4867 0.8546 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 G24 mock treatment 0.067 0.034522 0.0699 0.167 0.13305 0.3275 -0.077 -0.11137 -0.2957 0.0587 0.1313 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H01 compound treatment 0.176 0.14352 0.2906 -0.077 -0.11095 -0.273 0.4 0.36563 0.9708 0.5707 0.5437 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H02 compound treatment 1.083 1.0505 2.0459 0.0 -0.033946 -0.0835 0.545 0.51063 1.3558 1.9157 0.7801 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H03 compound treatment 0.808 0.77552 1.5704 2.0 1.9661 3.2856 1.818 1.7836 3.4132 4.7742 0.9565 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H04 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 0.818 0.78363 2.0807 3.3172 0.9967 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H05 compound treatment 0.192 0.15952 0.323 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.3442 0.6947 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H06 compound treatment 0.077 0.044522 0.0902 0.083 0.049054 0.1207 -0.077 -0.11137 -0.2957 -0.049 -0.1476 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H07 compound treatment 0.933 0.90052 1.8235 0.615 0.58105 1.43 0.063 0.028626 0.076 1.9223 0.8291 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H08 compound treatment 1.944 1.9115 2.6759 2.167 2.1331 3.3857 2.286 2.2516 3.7231 5.6492 0.9912 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H09 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.5492 -0.8458 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H10 compound treatment -1.25 -1.2825 -2.5969 -1.267 -1.3009 -3.2017 -0.812 -0.84637 -2.2473 -4.6453 -0.9894 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H11 compound treatment 3.294 3.2615 3.19 8.615 8.5811 4.7436 0.471 0.43663 1.1593 5.2498 0.9 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H12 compound treatment 0.789 0.75652 1.5319 0.722 0.68805 1.6933 0.571 0.53663 1.4249 2.6847 0.9975 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H13 compound treatment -0.316 -0.34848 -0.7056 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.6263 -0.816 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H14 compound treatment 0.933 0.90052 1.8235 -0.143 -0.17695 -0.4355 0.7 0.66563 1.7674 1.8218 0.7071 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H15 compound treatment -0.091 -0.12348 -0.25 1.182 1.1481 2.5991 0.545 0.51063 1.3558 2.139 0.727 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H16 compound treatment 0.733 0.70052 1.4185 0.6 0.56605 1.3931 0.6 0.56563 1.5019 2.4904 0.9995 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H17 compound treatment 0.829 0.79652 1.6129 0.364 0.33005 0.8123 0.636 0.60163 1.5975 2.3225 0.9633 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H18 compound treatment 0.077 0.044522 0.0902 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.4041 -0.5688 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H19 compound treatment 3.5 3.4675 3.244 2.846 2.8121 3.7114 2.824 2.7896 3.994 6.3216 0.9964 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H20 compound treatment 0.706 0.67352 1.3638 2.25 2.2161 3.432 1.538 1.5036 3.1791 4.6043 0.9449 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H21 compound treatment -0.118 -0.15048 -0.3047 -0.071 -0.10495 -0.2583 0.143 0.10863 0.2884 -0.1585 -0.3217 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H22 compound treatment 0.0 -0.032478 -0.0658 0.053 0.019054 0.0469 0.588 0.55363 1.47 0.8378 0.5691 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H23 mock treatment 0.034 0.0015225 0.0031 0.5 0.46605 1.147 -0.059 -0.093374 -0.2479 0.5208 0.4438 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 H24 mock treatment -0.368 -0.40048 -0.8109 -0.6 -0.63395 -1.5602 0.0 -0.034374 -0.0913 -1.4217 -0.8074 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I01 compound treatment -0.263 -0.29548 -0.5983 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.6503 -0.867 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I02 compound treatment 0.647 0.61452 1.2444 0.417 0.38305 0.9427 0.643 0.60863 1.616 2.1957 0.9772 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I03 compound treatment -0.444 -0.47648 -0.9648 0.182 0.14805 0.3644 -0.364 -0.39837 -1.0578 -0.9574 -0.648 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I04 compound treatment 0.429 0.39652 0.8029 1.0 0.96605 2.3775 1.0 0.96563 2.564 3.3165 0.9244 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I05 compound treatment 0.875 0.84252 1.706 0.083 0.049054 0.1207 -0.125 -0.15937 -0.4232 0.8104 0.4599 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I06 compound treatment 0.333 0.30052 0.6085 0.2 0.16605 0.4087 0.5 0.46563 1.2364 1.3011 0.9052 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I07 compound treatment 1.3 1.2675 2.2451 0.727 0.69305 1.7056 1.182 1.1476 2.8032 3.8994 0.9808 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I08 compound treatment 0.786 0.75352 1.5258 0.273 0.23905 0.5883 0.357 0.32263 0.8567 1.7152 0.9291 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I09 compound treatment 0.818 0.78552 1.5906 0.364 0.33005 0.8123 0.286 0.25163 0.6681 1.7731 0.9298 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I10 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.3504 0.6983 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I11 compound treatment 0.0 -0.032478 -0.0658 0.385 0.35105 0.864 0.25 0.21563 0.5725 0.7914 0.762 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I12 compound treatment 0.692 0.65952 1.3355 2.273 2.2391 3.4445 1.1 1.0656 2.7001 4.3186 0.9438 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I13 compound treatment -0.118 -0.15048 -0.3047 0.3 0.26605 0.6548 -0.125 -0.15937 -0.4232 -0.0422 -0.0504 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I14 compound treatment 0.412 0.37952 0.7685 0.083 0.049054 0.1207 -0.071 -0.10537 -0.2798 0.3519 0.4256 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I15 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.154 -0.18837 -0.5002 -0.2457 -0.4692 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I16 compound treatment 0.265 0.23252 0.4708 0.364 0.33005 0.8123 0.364 0.32963 0.8752 1.2461 0.9708 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I17 compound treatment 1.077 1.0445 2.0398 -0.077 -0.11095 -0.273 -0.389 -0.42337 -1.1242 0.371 0.1582 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I18 compound treatment 0.263 0.23052 0.4668 0.182 0.14805 0.3644 0.417 0.38263 1.016 1.0664 0.9069 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I19 compound treatment 1.647 1.6145 2.5009 0.333 0.29905 0.736 1.143 1.1086 2.7551 3.4595 0.9121 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I20 compound treatment 1.214 1.1815 2.1704 1.0 0.96605 2.3775 0.615 0.58063 1.5417 3.5159 0.985 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I21 compound treatment 1.083 1.0505 2.0459 0.5 0.46605 1.147 0.615 0.58063 1.5417 2.7335 0.9739 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I22 compound treatment 9.333 9.3005 3.9501 7.636 7.6021 4.6542 11.786 11.752 5.3437 8.0529 0.9926 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I23 mock treatment 0.385 0.35252 0.7138 0.231 0.19705 0.485 0.375 0.34063 0.9044 1.2143 0.9714 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 I24 mock treatment -0.154 -0.18648 -0.3776 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.1896 -0.4591 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J01 compound treatment -0.437 -0.46948 -0.9507 -0.364 -0.39795 -0.9794 -0.417 -0.45137 -1.1985 -1.8063 -0.9944 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J02 compound treatment 0.286 0.25352 0.5134 2.091 2.0571 3.3414 0.333 0.29863 0.7929 2.6833 0.7728 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J03 compound treatment 0.176 0.14352 0.2906 0.5 0.46605 1.147 0.8 0.76563 2.0329 2.0037 0.8518 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J04 compound treatment -0.207 -0.23948 -0.4849 -0.091 -0.12495 -0.3075 0.75 0.71563 1.9002 0.6396 0.3222 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J05 compound treatment 0.8 0.76752 1.5542 0.0 -0.033946 -0.0835 0.643 0.60863 1.616 1.7821 0.7943 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J06 compound treatment 0.313 0.28052 0.568 0.438 0.40405 0.9944 0.538 0.50363 1.3372 1.6741 0.9509 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J07 compound treatment 0.929 0.89652 1.8154 0.071 0.037054 0.0912 0.769 0.73463 1.9506 2.227 0.8352 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J08 compound treatment 0.667 0.63452 1.2849 0.583 0.54905 1.3512 -0.105 -0.13937 -0.3701 1.3083 0.6882 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J09 compound treatment 0.333 0.30052 0.6085 0.077 0.043054 0.106 0.375 0.34063 0.9044 0.9347 0.8534 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J10 compound treatment 0.15 0.11752 0.238 0.385 0.35105 0.864 0.316 0.28163 0.7478 1.0679 0.915 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J11 compound treatment 0.625 0.59252 1.1998 0.5 0.46605 1.147 0.357 0.32263 0.8567 1.8495 0.9902 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J12 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.021 -0.1271 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J13 compound treatment -0.303 -0.33548 -0.6793 -0.167 -0.20095 -0.4945 -0.25 -0.28437 -0.7551 -1.1137 -0.9858 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J14 compound treatment -0.056 -0.088478 -0.1792 0.545 0.51105 1.2577 0.0 -0.034374 -0.0913 0.57 0.4475 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J15 compound treatment 0.211 0.17852 0.3615 2.636 2.6021 3.6223 1.455 1.4206 3.1004 4.09 0.8554 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J16 compound treatment 0.31 0.27752 0.562 0.091 0.057054 0.1404 0.462 0.42763 1.1355 1.0611 0.8324 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J17 compound treatment 0.4 0.36752 0.7442 0.333 0.29905 0.736 0.571 0.53663 1.4249 1.6772 0.9487 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J18 compound treatment 0.645 0.61252 1.2403 0.267 0.23305 0.5736 0.357 0.32263 0.8567 1.5418 0.956 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J19 compound treatment 1.357 1.3245 2.2918 0.429 0.39505 0.9722 1.143 1.1086 2.7551 3.4752 0.9359 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J20 compound treatment 1.643 1.6105 2.4983 1.364 1.3301 2.7892 0.889 0.85463 2.2692 4.3629 0.9965 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J21 compound treatment 0.25 0.21752 0.4405 0.615 0.58105 1.43 0.6 0.56563 1.5019 1.947 0.9184 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J22 compound treatment -0.095 -0.12748 -0.2581 1.727 1.6931 3.0983 1.5 1.4656 3.1436 3.4547 0.7814 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J23 mock treatment -0.176 -0.20848 -0.4222 -0.143 -0.17695 -0.4355 0.143 0.10863 0.2884 -0.3286 -0.4893 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 J24 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.2726 0.6565 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K01 compound treatment 0.533 0.50052 1.0135 0.5 0.46605 1.147 0.333 0.29863 0.7929 1.7052 0.9892 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K02 compound treatment 0.375 0.34252 0.6936 0.091 0.057054 0.1404 0.364 0.32963 0.8752 0.9868 0.8768 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K03 compound treatment 0.6 0.56752 1.1492 0.769 0.73505 1.809 0.692 0.65763 1.7462 2.7161 0.9825 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K04 compound treatment -0.905 -0.93748 -1.8983 -0.538 -0.57195 -1.4076 -0.625 -0.65937 -1.7508 -2.9195 -0.9926 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K05 compound treatment 0.176 0.14352 0.2906 0.364 0.33005 0.8123 0.25 0.21563 0.5725 0.9673 0.9342 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K06 compound treatment 1.29 1.2575 2.2367 2.273 2.2391 3.4445 1.6 1.5656 3.2349 5.1477 0.9846 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K07 compound treatment 1.462 1.4295 2.3727 1.077 1.0431 2.4756 1.5 1.4656 3.1436 4.6142 0.9919 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K08 compound treatment 0.6 0.56752 1.1492 0.333 0.29905 0.736 0.462 0.42763 1.1355 1.744 0.9824 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K09 compound treatment -0.067 -0.099478 -0.2014 0.083 0.049054 0.1207 -0.308 -0.34237 -0.9091 -0.5715 -0.6086 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K10 compound treatment 0.067 0.034522 0.0699 -0.077 -0.11095 -0.273 0.333 0.29863 0.7929 0.3405 0.4046 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K11 compound treatment -0.1 -0.13248 -0.2683 0.071 0.037054 0.0912 0.231 0.19663 0.5221 0.1992 0.3353 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K12 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.2483 -0.8408 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K13 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2172 -0.9189 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K14 compound treatment 0.688 0.65552 1.3274 0.455 0.42105 1.0362 0.25 0.21563 0.5725 1.6952 0.9531 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K15 compound treatment 0.75 0.71752 1.4529 0.231 0.19705 0.485 -0.308 -0.34237 -0.9091 0.594 0.3335 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K16 compound treatment 0.6 0.56752 1.1492 0.917 0.88305 2.1732 0.8 0.76563 2.0329 3.0919 0.9692 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K17 compound treatment 1.348 1.3155 2.2846 1.462 1.4281 2.8808 1.4 1.3656 3.0455 4.7405 0.9929 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K18 compound treatment 1.067 1.0345 2.0296 1.182 1.1481 2.5991 0.867 0.83263 2.2108 3.9488 0.9946 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K19 compound treatment 0.385 0.35252 0.7138 0.364 0.33005 0.8123 -1.083 -1.1174 -2.9669 -0.8318 -0.2634 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K20 compound treatment 1.429 1.3965 2.348 2.0 1.9661 3.2856 2.231 2.1966 3.6909 5.3835 0.984 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K21 compound treatment 1.0 0.96752 1.9592 0.692 0.65805 1.6195 0.929 0.89463 2.3754 3.4376 0.9881 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K22 compound treatment 0.867 0.83452 1.6898 1.615 1.5811 3.0113 0.769 0.73463 1.9506 3.8404 0.9684 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K23 mock treatment 0.25 0.21752 0.4405 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.3566 0.6807 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 K24 mock treatment 0.5 0.46752 0.9467 0.071 0.037054 0.0912 -0.143 -0.17737 -0.471 0.3273 0.3084 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L01 compound treatment 0.1 0.067522 0.1367 -0.078 -0.11195 -0.2755 0.0 -0.034374 -0.0913 -0.1328 -0.414 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L02 compound treatment 0.4 0.36752 0.7442 0.714 0.68005 1.6736 0.1 0.065626 0.1743 1.4966 0.8134 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L03 compound treatment 0.286 0.25352 0.5134 0.636 0.60205 1.4817 0.7 0.66563 1.7674 2.1722 0.9194 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L04 compound treatment 0.667 0.63452 1.2849 0.4 0.36605 0.9009 0.273 0.23863 0.6336 1.6278 0.9619 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L05 compound treatment 1.6 1.5675 2.4699 0.25 0.21605 0.5317 0.364 0.32963 0.8752 2.2383 0.8371 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L06 compound treatment 0.846 0.81352 1.6473 0.5 0.46605 1.147 0.6 0.56563 1.5019 2.4804 0.9894 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L07 compound treatment 0.043 0.010522 0.0213 -0.062 -0.095946 -0.2361 -0.4 -0.43437 -1.1534 -0.7899 -0.6709 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L08 compound treatment 0.409 0.37652 0.7624 -0.167 -0.20095 -0.4945 -0.1 -0.13437 -0.3568 -0.0513 -0.0526 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L09 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.1788 -0.6021 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L10 compound treatment 2.269 2.2365 2.8342 3.286 3.2521 3.8727 3.8 3.7656 4.345 6.3808 0.9856 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L11 compound treatment 0.143 0.11052 0.2238 0.353 0.31905 0.7852 -0.238 -0.27237 -0.7232 0.165 0.1513 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L12 compound treatment 0.632 0.59952 1.214 1.444 1.4101 2.8645 0.6 0.56563 1.5019 3.2218 0.9326 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L13 compound treatment -0.222 -0.25448 -0.5153 -0.058 -0.091946 -0.2263 0.1 0.065626 0.1743 -0.3275 -0.556 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L14 compound treatment 0.333 0.30052 0.6085 -0.083 -0.11695 -0.2878 0.4 0.36563 0.9708 0.7457 0.6312 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L15 compound treatment 0.2 0.16752 0.3392 0.333 0.29905 0.736 0.455 0.42063 1.1169 1.2656 0.9172 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L16 compound treatment 2.867 2.8345 3.0622 1.545 1.5111 2.9533 2.0 1.9656 3.5441 5.5193 0.9968 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L17 compound treatment 0.037 0.0045225 0.0092 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.4789 -0.6303 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L18 compound treatment 0.524 0.49152 0.9953 0.65 0.61605 1.5161 3.313 3.2786 4.1874 3.8676 0.8475 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L19 compound treatment 0.304 0.27152 0.5498 0.375 0.34105 0.8393 0.15 0.11563 0.307 0.9793 0.9333 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L20 compound treatment 0.882 0.84952 1.7202 0.0 -0.033946 -0.0835 -0.615 -0.64937 -1.7242 -0.0506 -0.0207 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L21 compound treatment 0.118 0.085522 0.1732 -0.067 -0.10095 -0.2484 -0.059 -0.093374 -0.2479 -0.1866 -0.4768 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L22 compound treatment 0.31 0.27752 0.562 0.647 0.61305 1.5088 0.4 0.36563 0.9708 1.756 0.934 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L23 mock treatment -0.19 -0.22248 -0.4505 -0.294 -0.32795 -0.8071 -0.381 -0.41537 -1.1029 -1.3628 -0.9471 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 L24 mock treatment 0.077 0.044522 0.0902 0.056 0.022054 0.0543 0.214 0.17963 0.477 0.3588 0.7345 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M01 compound treatment 0.056 0.023522 0.0476 0.167 0.13305 0.3275 -0.278 -0.31237 -0.8294 -0.2623 -0.2937 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M02 compound treatment 0.625 0.59252 1.1998 0.455 0.42105 1.0362 0.357 0.32263 0.8567 1.7856 0.9909 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M03 compound treatment 0.25 0.21752 0.4405 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.4816 0.7281 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M04 compound treatment 0.706 0.67352 1.3638 0.909 0.87505 2.1535 0.455 0.42063 1.1169 2.6756 0.9614 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M05 compound treatment 0.5 0.46752 0.9467 -0.182 -0.21595 -0.5315 -0.687 -0.72137 -1.9154 -0.8661 -0.3934 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M06 compound treatment 0.211 0.17852 0.3615 0.455 0.42105 1.0362 0.692 0.65763 1.7462 1.8151 0.8801 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M07 compound treatment 1.421 1.3885 2.3419 0.5 0.46605 1.147 1.0 0.96563 2.564 3.4946 0.9556 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M08 compound treatment 0.571 0.53852 1.0905 0.2 0.16605 0.4087 1.0 0.96563 2.564 2.3458 0.833 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M09 compound treatment 0.714 0.68152 1.38 0.25 0.21605 0.5317 0.286 0.25163 0.6681 1.4895 0.9178 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M10 compound treatment 4.188 4.1555 3.3965 3.231 3.1971 3.8541 6.25 6.2156 4.8482 6.9853 0.9889 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M11 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.15 0.5405 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M12 compound treatment 0.231 0.19852 0.402 0.909 0.87505 2.1535 0.636 0.60163 1.5975 2.3977 0.8843 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M13 compound treatment -0.056 -0.088478 -0.1792 0.308 0.27405 0.6745 0.056 0.021626 0.0574 0.3191 0.4557 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M14 compound treatment 5.0 4.9675 3.5367 2.8 2.7661 3.6926 1.235 1.2006 2.8661 5.8286 0.9944 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M15 compound treatment -0.182 -0.21448 -0.4343 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.7069 -0.8539 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M16 compound treatment 0.515 0.48252 0.9771 0.7 0.66605 1.6392 0.75 0.71563 1.9002 2.6076 0.9683 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M17 compound treatment 0.667 0.63452 1.2849 0.4 0.36605 0.9009 0.143 0.10863 0.2884 1.4285 0.8953 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M18 compound treatment 0.684 0.65152 1.3193 0.909 0.87505 2.1535 0.692 0.65763 1.7462 3.0132 0.9814 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M19 compound treatment 0.467 0.43452 0.8799 -0.182 -0.21595 -0.5315 -0.083 -0.11737 -0.3117 0.0212 0.0198 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M20 compound treatment 0.375 0.34252 0.6936 0.1 0.066054 0.1626 1.231 1.1966 2.8614 2.1463 0.7279 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M21 compound treatment 0.6 0.56752 1.1492 0.417 0.38305 0.9427 0.188 0.15363 0.4079 1.4433 0.9364 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M22 compound treatment -0.467 -0.49948 -1.0114 -0.308 -0.34195 -0.8415 -0.579 -0.61337 -1.6287 -2.0101 -0.9601 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M23 mock treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.143 0.10863 0.2884 0.4355 0.7158 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 M24 mock treatment 0.077 0.044522 0.0902 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.3156 0.8687 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N01 compound treatment 0.034 0.0015225 0.0031 0.083 0.049054 0.1207 -0.25 -0.28437 -0.7551 -0.3645 -0.4766 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N02 compound treatment 0.529 0.49652 1.0054 0.417 0.38305 0.9427 0.3 0.26563 0.7053 1.532 0.9895 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N03 compound treatment 0.905 0.87252 1.7668 0.667 0.63305 1.558 0.727 0.69263 1.8391 2.9814 0.9976 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N04 compound treatment -1.444 -1.4765 -2.9898 -1.0 -1.0339 -2.5446 -0.273 -0.30737 -0.8162 -3.6665 -0.9143 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N05 compound treatment 0.833 0.80052 1.621 0.75 0.71605 1.7622 0.667 0.63263 1.6798 2.9231 0.9994 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N06 compound treatment 0.113 0.080522 0.1631 -0.381 -0.41495 -1.0212 0.615 0.58063 1.5417 0.3947 0.2126 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N07 compound treatment 0.429 0.39652 0.8029 0.6 0.56605 1.3931 0.833 0.79863 2.1205 2.4922 0.9365 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N08 compound treatment 0.375 0.34252 0.6936 0.545 0.51105 1.2577 1.308 1.2736 2.9483 2.8288 0.8626 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N09 compound treatment 0.467 0.43452 0.8799 0.667 0.63305 1.558 1.778 1.7436 3.3824 3.3603 0.8782 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N10 compound treatment -0.095 -0.12748 -0.2581 3.75 3.7161 4.0139 5.231 5.1966 4.6806 4.8707 0.7892 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N11 compound treatment 0.143 0.11052 0.2238 0.071 0.037054 0.0912 0.231 0.19663 0.5221 0.4833 0.8401 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N12 compound treatment -0.067 -0.099478 -0.2014 -0.154 -0.18795 -0.4625 0.083 0.048626 0.1291 -0.3088 -0.593 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N13 compound treatment -0.167 -0.19948 -0.4039 -0.182 -0.21595 -0.5315 -0.333 -0.36737 -0.9755 -1.1032 -0.9334 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N14 compound treatment 0.294 0.26152 0.5296 0.667 0.63305 1.558 0.364 0.32963 0.8752 1.7106 0.9178 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N15 compound treatment -0.542 -0.57448 -1.1633 -0.417 -0.45095 -1.1098 -0.214 -0.24837 -0.6595 -1.6931 -0.9743 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N16 compound treatment 1.118 1.0855 2.0805 0.889 0.85505 2.1043 0.6 0.56563 1.5019 3.2832 0.9894 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N17 compound treatment 2.484 2.4515 2.9242 1.636 1.6021 3.0281 1.467 1.4326 3.112 5.2333 0.9997 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N18 compound treatment 1.391 1.3585 2.3187 0.231 0.19705 0.485 1.154 1.1196 2.7688 3.2173 0.8829 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N19 compound treatment 2.308 2.2755 2.8513 1.0 0.96605 2.3775 3.667 3.6326 4.3048 5.5042 0.9683 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N20 compound treatment 0.533 0.50052 1.0135 0.455 0.42105 1.0362 0.286 0.25163 0.6681 1.5692 0.9832 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N21 compound treatment -0.429 -0.46148 -0.9345 -0.214 -0.24795 -0.6102 1.5 1.4656 3.1436 0.9232 0.2767 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N22 compound treatment 2.25 2.2175 2.8257 -0.615 -0.64895 -1.5971 -0.643 -0.67737 -1.7986 -0.3291 -0.0887 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N23 mock treatment 0.077 0.044522 0.0902 0.077 0.043054 0.106 0.25 0.21563 0.5725 0.4438 0.7532 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 N24 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.0667 0.3947 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O01 compound treatment 1.267 1.2345 2.2171 0.455 0.42105 1.0362 0.636 0.60163 1.5975 2.8006 0.9583 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O02 compound treatment 1.133 1.1005 2.0951 0.583 0.54905 1.3512 0.538 0.50363 1.3372 2.7618 0.9762 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O03 compound treatment -1.222 -1.2545 -2.5402 -1.615 -1.6489 -4.0581 -0.25 -0.28437 -0.7551 -4.2455 -0.8759 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O04 compound treatment 0.6 0.56752 1.1492 0.818 0.78405 1.9296 0.833 0.79863 2.1205 3.0018 0.9718 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O05 compound treatment -1.25 -1.2825 -2.5969 -1.308 -1.3419 -3.3026 -1.231 -1.2654 -3.3599 -5.3459 -0.9937 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O06 compound treatment 0.222 0.18952 0.3838 0.545 0.51105 1.2577 0.231 0.19663 0.5221 1.2491 0.8829 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O07 compound treatment 0.933 0.90052 1.8235 1.167 1.1331 2.5822 1.231 1.1966 2.8614 4.1956 0.984 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O08 compound treatment 2.143 2.1105 2.7763 1.0 0.96605 2.3775 1.769 1.7346 3.3754 4.9243 0.9898 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O09 compound treatment 0.143 0.11052 0.2238 -0.067 -0.10095 -0.2484 0.077 0.042626 0.1132 0.0511 0.1448 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O10 compound treatment -0.259 -0.29148 -0.5902 0.0 -0.033946 -0.0835 -0.463 -0.49737 -1.3206 -1.1515 -0.7947 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O11 compound treatment -0.333 -0.36548 -0.7401 -0.231 -0.26495 -0.652 -0.385 -0.41937 -1.1135 -1.4466 -0.9725 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O12 compound treatment -0.222 -0.25448 -0.5153 0.444 0.41005 1.0092 0.214 0.17963 0.477 0.5605 0.4559 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O13 compound treatment 0.938 0.90552 1.8336 0.75 0.71605 1.7622 0.818 0.78363 2.0807 3.2774 0.9974 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O14 compound treatment 0.5 0.46752 0.9467 0.364 0.33005 0.8123 0.5 0.46563 1.2364 1.7294 0.9847 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O15 compound treatment 0.611 0.57852 1.1715 0.077 0.043054 0.106 0.167 0.13263 0.3522 0.9408 0.7663 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O16 compound treatment 0.304 0.27152 0.5498 0.043 0.0090537 0.0223 0.167 0.13263 0.3522 0.5336 0.8168 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O17 compound treatment 0.786 0.75352 1.5258 1.667 1.6331 3.0525 1.938 1.9036 3.5012 4.6647 0.9541 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O18 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O19 compound treatment -1.125 -1.1575 -2.3438 -0.833 -0.86695 -2.1336 -0.769 -0.80337 -2.1332 -3.8166 -0.999 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O20 compound treatment 2.286 2.2535 2.8417 0.565 0.53105 1.3069 1.333 1.2986 2.9754 4.1131 0.9528 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O21 compound treatment -0.375 -0.40748 -0.8251 1.067 1.0331 2.4633 0.615 0.58063 1.5417 1.8359 0.6077 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O22 compound treatment 1.407 1.3745 2.3312 2.66 2.6261 3.6329 2.276 2.2416 3.7173 5.5896 0.9812 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O23 mock treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.214 0.17963 0.477 0.5184 0.8918 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 O24 mock treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 0.357 0.32263 0.8567 0.5036 0.5835 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P01 compound treatment 1.957 1.9245 2.6828 0.786 0.75205 1.8508 0.077 0.042626 0.1132 2.6829 0.8226 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P02 compound treatment 0.467 0.43452 0.8799 0.083 0.049054 0.1207 0.273 0.23863 0.6336 0.9435 0.8648 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P03 compound treatment 0.778 0.74552 1.5096 0.833 0.79905 1.9665 1.273 1.2386 2.9095 3.6867 0.9645 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P04 compound treatment 0.438 0.40552 0.8212 0.455 0.42105 1.0362 0.0 -0.034374 -0.0913 1.0197 0.7694 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P05 compound treatment 0.828 0.79552 1.6109 0.538 0.50405 1.2405 1.0 0.96563 2.564 3.1266 0.9555 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P06 compound treatment -0.389 -0.42148 -0.8535 0.444 0.41005 1.0092 0.333 0.29863 0.7929 0.5477 0.3553 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P07 compound treatment 0.0 -0.032478 -0.0658 0.357 0.32305 0.795 0.462 0.42763 1.1355 1.0766 0.7758 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P08 compound treatment -0.432 -0.46448 -0.9405 -0.455 -0.48895 -1.2033 -0.5 -0.53437 -1.4189 -2.057 -0.9867 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P09 compound treatment -0.056 -0.088478 -0.1792 0.188 0.15405 0.3791 -0.214 -0.24837 -0.6595 -0.2653 -0.3395 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P10 compound treatment 0.467 0.43452 0.8799 0.864 0.83005 2.0428 -0.312 -0.34637 -0.9197 1.1564 0.4805 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P11 compound treatment 0.765 0.73252 1.4833 -0.154 -0.18795 -0.4625 0.154 0.11963 0.3176 0.7727 0.4873 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P12 compound treatment 0.923 0.89052 1.8032 1.188 1.1541 2.6059 1.333 1.2986 2.9754 4.2635 0.9808 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P13 compound treatment 0.783 0.75052 1.5198 0.6 0.56605 1.3931 0.538 0.50363 1.3372 2.4538 0.9986 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P14 compound treatment -0.294 -0.32648 -0.6611 -0.077 -0.11095 -0.273 -0.1 -0.13437 -0.3568 -0.7453 -0.9325 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P15 compound treatment -0.095 -0.12748 -0.2581 0.417 0.38305 0.9427 0.182 0.14763 0.392 0.6216 0.5902 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P16 compound treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 0.364 0.32963 0.8752 0.7709 0.8145 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P17 compound treatment 0.71 0.67752 1.3719 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.9812 0.9883 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P18 compound treatment 0.158 0.12552 0.2542 -0.286 -0.31995 -0.7874 -0.348 -0.38237 -1.0153 -0.894 -0.6826 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P19 compound treatment 0.882 0.84952 1.7202 0.643 0.60905 1.4989 0.615 0.58063 1.5417 2.7487 0.9982 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P20 compound treatment 0.4 0.36752 0.7442 0.8 0.76605 1.8853 0.526 0.49163 1.3054 2.2718 0.9423 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P21 compound treatment -0.111 -0.14348 -0.2905 -0.2 -0.23395 -0.5758 0.214 0.17963 0.477 -0.2248 -0.2802 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P22 compound treatment 0.294 0.26152 0.5296 0.129 0.095054 0.2339 -0.375 -0.40937 -1.087 -0.1868 -0.1517 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P23 mock treatment -0.72 -0.75248 -1.5237 -0.467 -0.50095 -1.2329 -0.706 -0.74037 -1.9659 -2.7265 -0.9822 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2055 P24 mock treatment 0.208 0.17552 0.3554 -0.187 -0.22095 -0.5438 0.0 -0.034374 -0.0913 -0.1614 -0.2461 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A01 compound treatment 0.6 0.56752 1.1492 0.75 0.71605 1.7622 -0.412 -0.44637 -1.1852 0.9966 0.4127 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A02 compound treatment 0.2 0.16752 0.3392 0.545 0.51105 1.2577 0.636 0.60163 1.5975 1.8443 0.8947 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A03 compound treatment 0.45 0.41752 0.8455 0.3 0.26605 0.6548 0.083 0.048626 0.1291 0.9407 0.8733 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A04 compound treatment 0.758 0.72552 1.4691 1.0 0.96605 2.3775 0.583 0.54863 1.4567 3.0619 0.9715 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A05 compound treatment 0.32 0.28752 0.5822 0.273 0.23905 0.5883 0.429 0.39463 1.0478 1.2808 0.9592 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A06 compound treatment 0.143 0.11052 0.2238 -0.167 -0.20095 -0.4945 0.143 0.10863 0.2884 0.0102 0.0166 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A07 compound treatment 0.533 0.50052 1.0135 1.4 1.3661 2.8236 0.25 0.21563 0.5725 2.5459 0.8336 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A08 compound treatment 0.526 0.49352 0.9993 1.2 1.1661 2.6192 0.063 0.028626 0.076 2.1331 0.7606 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A09 compound treatment 0.133 0.10052 0.2036 0.364 0.33005 0.8123 1.615 1.5806 3.248 2.4617 0.7339 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A10 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.3024 -0.3677 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A11 compound treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.4979 -0.8611 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A12 compound treatment -0.267 -0.29948 -0.6064 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.9443 -0.9964 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A13 compound treatment 1.278 1.2455 2.2265 0.727 0.69305 1.7056 -0.154 -0.18837 -0.5002 1.9814 0.6955 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A14 compound treatment 0.048 0.015522 0.0314 0.364 0.33005 0.8123 0.667 0.63263 1.6798 1.4569 0.7807 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A15 compound treatment 0.316 0.28352 0.5741 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.5095 0.7277 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A16 compound treatment 0.5 0.46752 0.9467 0.75 0.71605 1.7622 0.769 0.73463 1.9506 2.6902 0.9628 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A17 compound treatment -0.423 -0.45548 -0.9223 -0.273 -0.30695 -0.7554 0.133 0.098626 0.2619 -0.8174 -0.6697 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A18 compound treatment -0.615 -0.64748 -1.3111 -0.077 -0.11095 -0.273 -0.125 -0.15937 -0.4232 -1.1589 -0.8252 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A19 compound treatment 1.111 1.0785 2.0737 2.5 2.4661 3.5595 1.333 1.2986 2.9754 4.9702 0.9781 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A20 compound treatment -0.067 -0.099478 -0.2014 0.4 0.36605 0.9009 -0.059 -0.093374 -0.2479 0.2607 0.2727 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A21 compound treatment 0.667 0.63452 1.2849 1.333 1.2991 2.7587 1.385 1.3506 3.0301 4.084 0.951 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A22 compound treatment 0.688 0.65552 1.3274 1.75 1.7161 3.1154 2.643 2.6086 3.9108 4.8229 0.9323 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A23 mock treatment -0.125 -0.15748 -0.3189 -0.118 -0.15195 -0.3739 0.071 0.036626 0.0973 -0.3439 -0.6864 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 A24 mock treatment -0.071 -0.10348 -0.2095 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.152 0.3559 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B01 compound treatment 0.444 0.41152 0.8333 0.4 0.36605 0.9009 0.091 0.056626 0.1504 1.088 0.88 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B02 compound treatment 2.0 1.9675 2.7054 0.545 0.51105 1.2577 0.667 0.63263 1.6798 3.2579 0.9515 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B03 compound treatment 0.241 0.20852 0.4222 0.692 0.65805 1.6195 -0.385 -0.41937 -1.1135 0.5359 0.2666 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B04 compound treatment 0.25 0.21752 0.4405 0.333 0.29905 0.736 0.545 0.51063 1.3558 1.462 0.9113 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B05 compound treatment 0.093 0.060522 0.1226 0.0 -0.033946 -0.0835 0.688 0.65363 1.7355 1.0245 0.5882 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B06 compound treatment 0.296 0.26352 0.5336 -0.435 -0.46895 -1.1541 0.583 0.54863 1.4567 0.4828 0.2497 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B07 compound treatment 0.083 0.050522 0.1023 -0.2 -0.23395 -0.5758 0.083 0.048626 0.1291 -0.1988 -0.332 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B08 compound treatment 0.923 0.89052 1.8032 0.273 0.23905 0.5883 0.875 0.84063 2.2321 2.6695 0.9113 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B09 compound treatment -0.071 -0.10348 -0.2095 -0.357 -0.39095 -0.9621 0.0 -0.034374 -0.0913 -0.7292 -0.7373 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B10 compound treatment -0.389 -0.42148 -0.8535 0.294 0.26005 0.64 0.588 0.55363 1.47 0.7255 0.3994 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B11 compound treatment -0.158 -0.19048 -0.3857 0.4 0.36605 0.9009 0.286 0.25163 0.6681 0.6832 0.576 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B12 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.2568 -0.8311 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B13 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.3164 -0.389 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B14 compound treatment 0.444 0.41152 0.8333 0.5 0.46605 1.147 0.545 0.51063 1.3558 1.9261 0.9819 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B15 compound treatment -0.067 -0.099478 -0.2014 0.833 0.79905 1.9665 0.273 0.23863 0.6336 1.3849 0.6671 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B16 compound treatment -0.5 -0.53248 -1.0782 0.1 0.066054 0.1626 0.091 0.056626 0.1504 -0.4419 -0.4014 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B17 compound treatment 0.077 0.044522 0.0902 0.524 0.49005 1.206 0.706 0.67163 1.7833 1.778 0.8251 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B18 compound treatment 0.12 0.087522 0.1772 -0.04 -0.073946 -0.182 0.583 0.54863 1.4567 0.8383 0.5669 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B19 compound treatment 1.154 1.1215 2.1151 2.167 2.1331 3.3857 1.083 1.0486 2.6778 4.722 0.9823 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B20 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.6731 -0.8374 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B21 compound treatment 2.267 2.2345 2.8333 1.769 1.7351 3.1293 2.385 2.3506 3.7787 5.6241 0.9927 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B22 compound treatment 0.333 0.30052 0.6085 0.286 0.25205 0.6203 0.4 0.36563 0.9708 1.27 0.9747 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B23 mock treatment 0.222 0.18952 0.3838 -0.75 -0.78395 -1.9293 -0.154 -0.18837 -0.5002 -1.1811 -0.5819 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 B24 mock treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.083 0.048626 0.1291 0.3436 0.6234 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C01 compound treatment 0.813 0.78052 1.5805 0.75 0.71605 1.7622 0.545 0.51063 1.3558 2.7127 0.9944 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C02 compound treatment 0.571 0.53852 1.0905 0.417 0.38305 0.9427 0.25 0.21563 0.5725 1.5044 0.97 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C03 compound treatment 0.111 0.078522 0.159 0.385 0.35105 0.864 -0.167 -0.20137 -0.5347 0.2819 0.2741 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C04 compound treatment 1.296 1.2635 2.2418 2.1 2.0661 3.3467 0.769 0.73463 1.9506 4.3527 0.9725 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C05 compound treatment -0.613 -0.64548 -1.307 -0.4 -0.43395 -1.068 -0.222 -0.25637 -0.6807 -1.7642 -0.9694 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C06 compound treatment 0.214 0.18152 0.3676 0.167 0.13305 0.3275 0.071 0.036626 0.0973 0.4574 0.9116 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C07 compound treatment 1.214 1.1815 2.1704 1.583 1.5491 2.9851 1.846 1.8116 3.4344 4.9594 0.9837 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C08 compound treatment 0.143 0.11052 0.2238 0.13 0.096054 0.2364 0.167 0.13263 0.3522 0.469 0.978 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C09 compound treatment 0.391 0.35852 0.726 -0.214 -0.24795 -0.6102 -0.231 -0.26537 -0.7046 -0.34 -0.2878 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C10 compound treatment -0.475 -0.50748 -1.0276 -0.437 -0.47095 -1.159 -0.5 -0.53437 -1.4189 -2.0816 -0.991 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C11 compound treatment 0.529 0.49652 1.0054 0.154 0.12005 0.2955 0.143 0.10863 0.2884 0.9176 0.8442 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C12 compound treatment 0.235 0.20252 0.4101 0.857 0.82305 2.0256 1.643 1.6086 3.2722 3.2954 0.8515 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C13 compound treatment 0.176 0.14352 0.2906 -0.083 -0.11695 -0.2878 0.182 0.14763 0.392 0.2279 0.4023 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C14 compound treatment 0.929 0.89652 1.8154 1.231 1.1971 2.6531 1.091 1.0566 2.6884 4.132 0.986 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C15 compound treatment 0.333 0.30052 0.6085 0.417 0.38305 0.9427 -0.231 -0.26537 -0.7046 0.4888 0.3689 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C16 compound treatment 0.71 0.67752 1.3719 0.583 0.54905 1.3512 0.5 0.46563 1.2364 2.286 0.999 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C17 compound treatment 0.182 0.14952 0.3028 0.333 0.29905 0.736 0.538 0.50363 1.3372 1.3718 0.8815 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C18 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.2163 0.398 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C19 compound treatment 2.385 2.3525 2.884 2.077 2.0431 3.333 2.462 2.4276 3.82 5.7949 0.9935 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C20 compound treatment 0.625 0.59252 1.1998 0.75 0.71605 1.7622 0.692 0.65763 1.7462 2.7183 0.9864 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C21 compound treatment 2.3 2.2675 2.8478 1.857 1.8231 3.1915 2.143 2.1086 3.6373 5.5868 0.995 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C22 compound treatment 1.375 1.3425 2.3062 1.714 1.6801 3.0885 1.846 1.8116 3.4344 5.0975 0.9874 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C23 mock treatment -0.5 -0.53248 -1.0782 0.071 0.037054 0.0912 0.071 0.036626 0.0973 -0.5137 -0.4728 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 C24 mock treatment -0.059 -0.091478 -0.1852 0.214 0.18005 0.4431 0.214 0.17963 0.477 0.4243 0.6268 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D01 compound treatment 0.737 0.70452 1.4266 -0.235 -0.26895 -0.6619 0.333 0.29863 0.7929 0.8993 0.5106 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D02 compound treatment 1.143 1.1105 2.1047 -0.2 -0.23395 -0.5758 0.636 0.60163 1.5975 1.805 0.6675 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D03 compound treatment 1.0 0.96752 1.9592 2.308 2.2741 3.4631 1.636 1.6016 3.2662 5.0163 0.9745 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D04 compound treatment -0.062 -0.094478 -0.1913 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.3208 -0.928 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D05 compound treatment 1.175 1.1425 2.1348 0.083 0.049054 0.1207 0.182 0.14763 0.392 1.5285 0.7032 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D06 compound treatment 0.059 0.026522 0.0537 -0.091 -0.12495 -0.3075 -0.054 -0.088374 -0.2347 -0.282 -0.7221 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D07 compound treatment 1.2 1.1675 2.1578 0.8 0.76605 1.8853 1.077 1.0426 2.6699 3.8757 0.9896 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D08 compound treatment 1.476 1.4435 2.383 1.867 1.8331 3.1984 1.733 1.6986 3.3468 5.1547 0.99 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D09 compound treatment 0.15 0.11752 0.238 0.0 -0.033946 -0.0835 0.176 0.14163 0.3761 0.3063 0.6764 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D10 compound treatment 0.133 0.10052 0.2036 0.25 0.21605 0.5317 0.368 0.33363 0.8859 0.936 0.8888 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D11 compound treatment 0.16 0.12752 0.2582 1.125 1.0911 2.5335 0.857 0.82263 2.1843 2.8729 0.8563 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D12 compound treatment 0.318 0.28552 0.5782 0.667 0.63305 1.558 0.267 0.23263 0.6177 1.5899 0.8968 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D13 compound treatment 0.263 0.23052 0.4668 -0.312 -0.34595 -0.8514 -0.182 -0.21637 -0.5745 -0.5538 -0.4908 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D14 compound treatment 0.143 0.11052 0.2238 -0.2 -0.23395 -0.5758 0.25 0.21563 0.5725 0.1274 0.1512 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D15 compound treatment 0.533 0.50052 1.0135 1.0 0.96605 2.3775 0.727 0.69263 1.8391 3.0196 0.9519 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D16 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 0.3343 0.4489 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D17 compound treatment 0.574 0.54152 1.0965 -0.462 -0.49595 -1.2205 0.0 -0.034374 -0.0913 -0.1243 -0.0756 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D18 compound treatment 0.65 0.61752 1.2504 0.545 0.51105 1.2577 0.448 0.41363 1.0983 2.0822 0.9981 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D19 compound treatment 0.824 0.79152 1.6028 0.643 0.60905 1.4989 1.25 1.2156 2.8834 3.4555 0.9536 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D20 compound treatment 0.208 0.17552 0.3554 0.667 0.63305 1.558 0.105 0.070626 0.1875 1.213 0.7539 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D21 compound treatment 0.318 0.28552 0.5782 -0.333 -0.36695 -0.9031 0.176 0.14163 0.3761 0.0295 0.026 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D22 compound treatment 0.36 0.32752 0.6632 0.174 0.14005 0.3447 0.278 0.24363 0.6469 0.9554 0.9665 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D23 mock treatment -0.227 -0.25948 -0.5254 0.0 -0.033946 -0.0835 -0.263 -0.29737 -0.7896 -0.8075 -0.8481 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 D24 mock treatment 0.68 0.64752 1.3112 -0.412 -0.44595 -1.0975 -0.071 -0.10537 -0.2798 -0.0382 -0.022 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E01 compound treatment 0.211 0.17852 0.3615 0.176 0.14205 0.3496 0.286 0.25163 0.6681 0.7963 0.9522 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E02 compound treatment 1.706 1.6735 2.5385 0.357 0.32305 0.795 0.308 0.27363 0.7265 2.3441 0.8501 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E03 compound treatment -0.059 -0.091478 -0.1852 0.091 0.057054 0.1404 0.4 0.36563 0.9708 0.5346 0.5356 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E04 compound treatment 0.308 0.27552 0.5579 0.364 0.33005 0.8123 0.333 0.29863 0.7929 1.2489 0.9874 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E05 compound treatment -0.5 -0.53248 -1.0782 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 -0.4393 -0.3798 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E06 compound treatment 0.813 0.78052 1.5805 0.8 0.76605 1.8853 0.917 0.88263 2.3436 3.354 0.9871 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E07 compound treatment 0.4 0.36752 0.7442 0.7 0.66605 1.6392 0.417 0.38263 1.016 1.9626 0.9494 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E08 compound treatment -0.067 -0.099478 -0.2014 -0.3 -0.33395 -0.8219 0.0 -0.034374 -0.0913 -0.6435 -0.7561 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E09 compound treatment 0.364 0.33152 0.6713 0.462 0.42805 1.0535 0.5 0.46563 1.2364 1.7096 0.9727 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E10 compound treatment 0.125 0.092522 0.1874 0.846 0.81205 1.9985 1.417 1.3826 3.0627 3.0302 0.8275 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E11 compound treatment 2.091 2.0585 2.7512 2.625 2.5911 3.6174 4.083 4.0486 4.4243 6.2313 0.9824 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E12 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 -0.1 -0.13437 -0.3568 -0.008 -0.0147 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E13 compound treatment -0.4 -0.43248 -0.8757 0.389 0.35505 0.8738 0.067 0.032626 0.0866 0.0489 0.0394 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E14 compound treatment 0.529 0.49652 1.0054 0.2 0.16605 0.4087 0.538 0.50363 1.3372 1.5885 0.9223 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E15 compound treatment -1.625 -1.6575 -3.3563 -0.4 -0.43395 -1.068 -0.375 -0.40937 -1.087 -3.1819 -0.8632 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E16 compound treatment -0.1 -0.13248 -0.2683 0.182 0.14805 0.3644 0.333 0.29863 0.7929 0.5133 0.5622 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E17 compound treatment 0.129 0.096522 0.1955 -0.273 -0.30695 -0.7554 -0.286 -0.32037 -0.8507 -0.8144 -0.7055 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E18 compound treatment 0.75 0.71752 1.4529 0.3 0.26605 0.6548 1.462 1.4276 3.1072 3.0108 0.8622 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E19 compound treatment 1.0 0.96752 1.9592 0.9 0.86605 2.1314 0.692 0.65763 1.7462 3.3698 0.9967 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E20 compound treatment 0.375 0.34252 0.6936 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.7182 0.9781 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E21 compound treatment -0.214 -0.24648 -0.4991 -0.538 -0.57195 -1.4076 -0.286 -0.32037 -0.8507 -1.592 -0.9262 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E22 compound treatment -0.187 -0.21948 -0.4444 0.273 0.23905 0.5883 0.357 0.32263 0.8567 0.5777 0.5111 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E23 mock treatment 0.25 0.21752 0.4405 0.111 0.077054 0.1896 0.083 0.048626 0.1291 0.4383 0.8826 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 E24 mock treatment 0.182 0.14952 0.3028 -0.2 -0.23395 -0.5758 0.182 0.14763 0.392 0.0687 0.0905 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F01 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.1304 0.5566 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F02 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.257 -0.4522 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F03 compound treatment 5.333 5.3005 3.5851 3.0 2.9661 3.7714 3.25 3.2156 4.1647 6.6518 0.998 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F04 compound treatment 0.625 0.59252 1.1998 0.308 0.27405 0.6745 0.143 0.10863 0.2884 1.2486 0.8879 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F05 compound treatment 0.432 0.39952 0.809 0.4 0.36605 0.9009 0.308 0.27363 0.7265 1.4067 0.9962 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F06 compound treatment 0.471 0.43852 0.888 3.077 3.0431 3.7999 1.643 1.6086 3.2722 4.5957 0.9024 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F07 compound treatment 1.214 1.1815 2.1704 0.818 0.78405 1.9296 0.917 0.88263 2.3436 3.7202 0.9969 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F08 compound treatment 2.688 2.6555 3.0009 3.2 3.1661 3.8435 1.933 1.8986 3.4976 5.971 0.995 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F09 compound treatment -0.429 -0.46148 -0.9345 -0.5 -0.53395 -1.3141 -0.643 -0.67737 -1.7986 -2.3366 -0.9673 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F10 compound treatment 1.0 0.96752 1.9592 3.083 3.0491 3.8021 3.813 3.7786 4.3488 5.837 0.9569 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F11 compound treatment 0.133 0.10052 0.2036 0.5 0.46605 1.147 0.6 0.56563 1.5019 1.6468 0.8664 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F12 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1555 0.5727 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F13 compound treatment -0.059 -0.091478 -0.1852 -0.182 -0.21595 -0.5315 -0.5 -0.53437 -1.4189 -1.233 -0.8077 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F14 compound treatment 0.632 0.59952 1.214 0.636 0.60205 1.4817 0.917 0.88263 2.3436 2.9094 0.9612 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F15 compound treatment 0.533 0.50052 1.0135 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 1.1947 0.7791 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F16 compound treatment 0.5 0.46752 0.9467 0.364 0.33005 0.8123 2.154 2.1196 3.6441 3.1195 0.8099 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F17 compound treatment 0.718 0.68552 1.3881 1.1 1.0661 2.5037 1.231 1.1966 2.8614 3.899 0.9633 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F18 compound treatment 1.273 1.2405 2.2222 2.417 2.3831 3.5191 15.786 15.752 5.5263 6.5053 0.9403 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F19 compound treatment 1.429 1.3965 2.348 0.417 0.38305 0.9427 0.0 -0.034374 -0.0913 1.8472 0.7296 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F20 compound treatment -0.333 -0.36548 -0.7401 1.1 1.0661 2.5037 -0.133 -0.16737 -0.4444 0.7616 0.2876 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F21 compound treatment -0.176 -0.20848 -0.4222 0.167 0.13305 0.3275 -0.118 -0.15237 -0.4046 -0.2883 -0.4301 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F22 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.5099 0.7009 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F23 mock treatment 0.067 0.034522 0.0699 0.267 0.23305 0.5736 0.133 0.098626 0.2619 0.5227 0.824 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 F24 mock treatment -0.077 -0.10948 -0.2217 0.167 0.13305 0.3275 -0.167 -0.20137 -0.5347 -0.2476 -0.3724 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G01 compound treatment 1.267 1.2345 2.2171 0.636 0.60205 1.4817 0.333 0.29863 0.7929 2.5933 0.9322 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G02 compound treatment -0.059 -0.091478 -0.1852 0.182 0.14805 0.3644 0.154 0.11963 0.3176 0.2868 0.5541 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G03 compound treatment -0.067 -0.099478 -0.2014 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.138 0.2396 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G04 compound treatment -0.346 -0.37848 -0.7664 -0.111 -0.14495 -0.3567 0.091 0.056626 0.1504 -0.5616 -0.6541 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G05 compound treatment 0.313 0.28052 0.568 -0.158 -0.19195 -0.4724 1.0 0.96563 2.564 1.5355 0.5755 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G06 compound treatment 0.05 0.017522 0.0355 -0.048 -0.081946 -0.2017 2.615 2.5806 3.8973 2.1542 0.552 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G07 compound treatment 2.538 2.5055 2.9453 2.636 2.6021 3.6223 3.333 3.2986 4.1945 6.2135 0.99 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G08 compound treatment 25.75 25.718 4.4109 17.6 17.566 5.1797 24.167 24.133 5.753 8.8587 0.9943 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G09 compound treatment 0.529 0.49652 1.0054 0.25 0.21605 0.5317 0.435 0.40063 1.0638 1.5016 0.9643 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G10 compound treatment 1.0 0.96752 1.9592 0.846 0.81205 1.9985 0.467 0.43263 1.1487 2.9482 0.9745 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G11 compound treatment -0.562 -0.59448 -1.2038 0.294 0.26005 0.64 -0.231 -0.26537 -0.7046 -0.7323 -0.4772 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G12 compound treatment 0.286 0.25352 0.5134 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.9432 0.9435 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G13 compound treatment 1.4 1.3675 2.3257 0.727 0.69305 1.7056 1.091 1.0566 2.6884 3.8797 0.984 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G14 compound treatment 0.125 0.092522 0.1874 0.091 0.057054 0.1404 0.182 0.14763 0.392 0.4155 0.9101 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G15 compound treatment 1.4 1.3675 2.3257 0.182 0.14805 0.3644 0.417 0.38263 1.016 2.1397 0.8345 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G16 compound treatment 0.762 0.72952 1.4772 1.75 1.7161 3.1154 2.909 2.8746 4.0307 4.9787 0.9386 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G17 compound treatment -0.015 -0.047478 -0.0961 0.238 0.20405 0.5022 0.31 0.27563 0.7319 0.657 0.7359 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G18 compound treatment 0.259 0.22652 0.4587 -0.121 -0.15495 -0.3813 0.24 0.20563 0.546 0.3599 0.4451 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G19 compound treatment 0.786 0.75352 1.5258 0.167 0.13305 0.3275 0.5 0.46563 1.2364 1.7838 0.8959 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G20 compound treatment 2.154 2.1215 2.7815 3.5 3.4661 3.941 4.786 4.7516 4.5917 6.5323 0.9809 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G21 compound treatment 0.25 0.21752 0.4405 0.476 0.44205 1.0879 0.75 0.71563 1.9002 1.9795 0.8863 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G22 compound treatment 0.857 0.82452 1.6696 -0.562 -0.59595 -1.4667 0.143 0.10863 0.2884 0.2837 0.1266 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G23 mock treatment 0.412 0.37952 0.7685 0.188 0.15405 0.3791 0.0 -0.034374 -0.0913 0.6099 0.7077 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 G24 mock treatment 0.067 0.034522 0.0699 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.1761 0.9725 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H01 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -9.0E-4 -0.0044 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H02 compound treatment -0.286 -0.31848 -0.6449 -0.385 -0.41895 -1.031 -0.091 -0.12537 -0.3329 -1.1598 -0.9199 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H03 compound treatment -0.375 -0.40748 -0.8251 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 -0.424 -0.5003 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H04 compound treatment 0.08 0.047522 0.0962 -0.25 -0.28395 -0.6988 -0.091 -0.12537 -0.3329 -0.5401 -0.6924 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H05 compound treatment 0.235 0.20252 0.4101 0.077 0.043054 0.106 0.167 0.13263 0.3522 0.5013 0.91 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H06 compound treatment 0.786 0.75352 1.5258 0.833 0.79905 1.9665 0.769 0.73463 1.9506 3.1425 0.9937 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H07 compound treatment -0.062 -0.094478 -0.1913 0.071 0.037054 0.0912 0.231 0.19663 0.5221 0.2436 0.4324 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H08 compound treatment 0.824 0.79152 1.6028 0.692 0.65805 1.6195 0.833 0.79863 2.1205 3.0847 0.991 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H09 compound treatment 0.889 0.85652 1.7344 0.0 -0.033946 -0.0835 -0.286 -0.32037 -0.8507 0.462 0.2389 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H10 compound treatment -0.364 -0.39648 -0.8028 -0.5 -0.53395 -1.3141 -0.077 -0.11137 -0.2957 -1.3929 -0.8883 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H11 compound treatment 1.35 1.3175 2.2862 1.2 1.1661 2.6192 1.071 1.0366 2.6619 4.369 0.9978 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H12 compound treatment 5.824 5.7915 3.649 5.0 4.9661 4.2972 4.313 4.2786 4.4833 7.1762 0.9963 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H13 compound treatment 0.571 0.53852 1.0905 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.8187 0.9973 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H14 compound treatment 0.133 0.10052 0.2036 -0.091 -0.12495 -0.3075 0.2 0.16563 0.4398 0.1939 0.3378 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H15 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.021 -0.1271 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H16 compound treatment -0.13 -0.16248 -0.329 0.063 0.029054 0.0715 0.0 -0.034374 -0.0913 -0.2014 -0.5772 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H17 compound treatment 0.25 0.21752 0.4405 0.091 0.057054 0.1404 0.5 0.46563 1.2364 1.0492 0.7949 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H18 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.231 0.19663 0.5221 0.5704 0.7625 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H19 compound treatment -0.125 -0.15748 -0.3189 -0.385 -0.41895 -1.031 -0.231 -0.26537 -0.7046 -1.1862 -0.9203 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H20 compound treatment 4.563 4.5305 3.4657 3.308 3.2741 3.88 4.583 4.5486 4.5471 6.8663 0.9937 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H21 compound treatment -0.238 -0.27048 -0.5477 0.154 0.12005 0.2955 -0.067 -0.10137 -0.2692 -0.301 -0.444 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H22 compound treatment 0.333 0.30052 0.6085 0.294 0.26005 0.64 0.294 0.25963 0.6894 1.1189 0.9987 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H23 mock treatment -0.167 -0.19948 -0.4039 0.143 0.10905 0.2684 0.077 0.042626 0.1132 -0.0129 -0.0259 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 H24 mock treatment -0.118 -0.15048 -0.3047 0.063 0.029054 0.0715 -0.133 -0.16737 -0.4444 -0.3912 -0.7197 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I01 compound treatment 0.526 0.49352 0.9993 -0.054 -0.087946 -0.2164 0.5 0.46563 1.2364 1.1658 0.7266 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I02 compound treatment 0.316 0.28352 0.5741 0.3 0.26605 0.6548 0.0 -0.034374 -0.0913 0.6568 0.7501 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I03 compound treatment 0.647 0.61452 1.2444 0.9 0.86605 2.1314 0.333 0.29863 0.7929 2.4068 0.9284 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I04 compound treatment -0.237 -0.26948 -0.5457 0.4 0.36605 0.9009 0.417 0.38263 1.016 0.7916 0.541 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I05 compound treatment 3.966 3.9335 3.3514 3.182 3.1481 3.8373 4.067 4.0326 4.42 6.7023 0.9937 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I06 compound treatment -0.9 -0.93248 -1.8882 -0.182 -0.21595 -0.5315 -0.389 -0.42337 -1.1242 -2.046 -0.905 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I07 compound treatment 4.857 4.8245 3.5145 2.7 2.6661 3.6504 3.385 3.3506 4.2126 6.5688 0.9968 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I08 compound treatment 9.133 9.1005 3.9377 7.385 7.3511 4.6285 10.667 10.633 5.2754 7.9915 0.9931 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I09 compound treatment 0.385 0.35252 0.7138 0.769 0.73505 1.809 1.467 1.4326 3.112 3.2533 0.8865 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I10 compound treatment 0.308 0.27552 0.5579 1.091 1.0571 2.4928 1.286 1.2516 2.9241 3.4495 0.8884 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I11 compound treatment 0.364 0.33152 0.6713 -0.222 -0.25595 -0.6299 1.077 1.0426 2.6699 1.5654 0.5543 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I12 compound treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.2134 0.6128 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I13 compound treatment 0.188 0.15552 0.3149 0.789 0.75505 1.8582 -0.176 -0.21037 -0.5586 0.9322 0.4742 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I14 compound treatment 1.474 1.4415 2.3816 4.5 4.4661 4.1973 2.688 2.6536 3.9322 6.0686 0.9749 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I15 compound treatment 1.733 1.7005 2.5551 0.9 0.86605 2.1314 1.167 1.1326 2.7849 4.3136 0.9941 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I16 compound treatment -0.385 -0.41748 -0.8454 0.2 0.16605 0.4087 0.167 0.13263 0.3522 -0.0488 -0.0487 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I17 compound treatment 1.519 1.4865 2.4141 1.083 1.0491 2.483 1.563 1.5286 3.2019 4.6759 0.9914 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I18 compound treatment -0.464 -0.49648 -1.0053 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 -0.5719 -0.5635 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I19 compound treatment 2.143 2.1105 2.7763 1.2 1.1661 2.6192 1.769 1.7346 3.3754 5.0639 0.9938 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I20 compound treatment 0.286 0.25352 0.5134 0.444 0.41005 1.0092 0.615 0.58063 1.5417 1.7691 0.9249 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I21 compound treatment 0.25 0.21752 0.4405 0.273 0.23905 0.5883 0.692 0.65763 1.7462 1.6021 0.8457 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I22 compound treatment 0.923 0.89052 1.8032 0.909 0.87505 2.1535 1.429 1.3946 3.0747 4.0596 0.9748 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I23 mock treatment -0.083 -0.11548 -0.2338 -0.222 -0.25595 -0.6299 0.385 0.35063 0.931 0.0388 0.0338 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 I24 mock treatment 0.083 0.050522 0.1023 -0.091 -0.12495 -0.3075 0.091 0.056626 0.1504 -0.0317 -0.0886 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J01 compound treatment -0.2 -0.23248 -0.4708 -0.308 -0.34195 -0.8415 -0.308 -0.34237 -0.9091 -1.2825 -0.9678 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J02 compound treatment -0.15 -0.18248 -0.3695 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.4231 -0.8984 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J03 compound treatment 1.667 1.6345 2.5138 0.308 0.27405 0.6745 1.533 1.4986 3.1745 3.6735 0.8949 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J04 compound treatment 0.55 0.51752 1.0479 0.364 0.33005 0.8123 0.727 0.69263 1.8391 2.1358 0.942 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J05 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 -0.375 -0.40937 -1.087 -0.9476 -0.798 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J06 compound treatment 1.462 1.4295 2.3727 1.462 1.4281 2.8808 1.429 1.3946 3.0747 4.8083 0.9944 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J07 compound treatment 0.28 0.24752 0.5012 0.045 0.011054 0.0272 0.136 0.10163 0.2698 0.4609 0.8087 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J08 compound treatment 7.316 7.2835 3.803 7.545 7.5111 4.645 7.929 7.8946 5.0519 7.7942 0.9934 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J09 compound treatment 0.632 0.59952 1.214 0.833 0.79905 1.9665 0.5 0.46563 1.2364 2.5501 0.9729 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J10 compound treatment 2.813 2.7805 3.0443 0.917 0.88305 2.1732 3.154 3.1196 4.1289 5.3962 0.9686 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J11 compound treatment -0.286 -0.31848 -0.6449 -0.067 -0.10095 -0.2484 -0.267 -0.30137 -0.8002 -0.9778 -0.9247 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J12 compound treatment 0.077 0.044522 0.0902 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0691 0.392 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J13 compound treatment -0.727 -0.75948 -1.5379 -0.2 -0.23395 -0.5758 -0.154 -0.18837 -0.5002 -1.5091 -0.8791 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J14 compound treatment 0.706 0.67352 1.3638 -0.187 -0.22095 -0.5438 0.5 0.46563 1.2364 1.1873 0.6186 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J15 compound treatment 0.55 0.51752 1.0479 1.0 0.96605 2.3775 0.917 0.88263 2.3436 3.3308 0.9519 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J16 compound treatment 0.923 0.89052 1.8032 0.727 0.69305 1.7056 1.167 1.1326 2.7849 3.6337 0.9741 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J17 compound treatment -0.569 -0.60148 -1.2179 -0.467 -0.50095 -1.2329 -0.55 -0.58437 -1.5517 -2.3108 -0.9934 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J18 compound treatment -0.5 -0.53248 -1.0782 0.2 0.16605 0.4087 -0.538 -0.57237 -1.5198 -1.264 -0.6626 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J19 compound treatment 1.522 1.4895 2.4162 0.455 0.42105 1.0362 1.588 1.5536 3.2242 3.8548 0.9266 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J20 compound treatment 3.864 3.8315 3.3294 0.688 0.65405 1.6097 2.571 2.5366 3.8757 5.0892 0.95 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J21 compound treatment -0.706 -0.73848 -1.4954 -1.167 -1.2009 -2.9556 -0.929 -0.96337 -2.558 -4.0466 -0.9669 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J22 compound treatment -0.222 -0.25448 -0.5153 0.538 0.50405 1.2405 1.0 0.96563 2.564 1.899 0.6561 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J23 mock treatment 0.071 0.038522 0.078 0.143 0.10905 0.2684 -0.154 -0.18837 -0.5002 -0.0888 -0.155 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 J24 mock treatment 0.375 0.34252 0.6936 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.1938 -0.1927 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K01 compound treatment 0.882 0.84952 1.7202 0.333 0.29905 0.736 0.75 0.71563 1.9002 2.5151 0.9432 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K02 compound treatment 0.118 0.085522 0.1732 0.273 0.23905 0.5883 0.25 0.21563 0.5725 0.7702 0.918 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K03 compound treatment 0.867 0.83452 1.6898 0.545 0.51105 1.2577 0.455 0.42063 1.1169 2.3466 0.9842 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K04 compound treatment 0.095 0.062522 0.1266 -0.545 -0.57895 -1.4248 -0.091 -0.12537 -0.3329 -0.9417 -0.6412 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K05 compound treatment 1.75 1.7175 2.5655 0.273 0.23905 0.5883 1.538 1.5036 3.1791 3.6563 0.8859 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K06 compound treatment 1.4 1.3675 2.3257 0.687 0.65305 1.6072 2.14 2.1056 3.6354 4.3696 0.9488 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K07 compound treatment 11.333 11.301 4.0557 10.417 10.383 4.8743 13.923 13.889 5.4509 8.3028 0.9929 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K08 compound treatment -0.286 -0.31848 -0.6449 0.1 0.066054 0.1626 -0.308 -0.34237 -0.9091 -0.8033 -0.7132 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K09 compound treatment 2.286 2.2535 2.8417 0.1 0.066054 0.1626 0.6 0.56563 1.5019 2.6016 0.8084 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K10 compound treatment -0.533 -0.56548 -1.1451 0.4 0.36605 0.9009 -1.077 -1.1114 -2.951 -1.8447 -0.5605 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K11 compound treatment -0.133 -0.16548 -0.3351 -0.222 -0.25595 -0.6299 0.167 0.13263 0.3522 -0.3538 -0.4447 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K12 compound treatment -0.778 -0.81048 -1.6412 -0.5 -0.53395 -1.3141 -0.667 -0.70137 -1.8623 -2.7814 -0.9903 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K13 compound treatment -1.458 -1.4905 -3.0181 -1.308 -1.3419 -3.3026 -1.5 -1.5344 -4.0741 -6.0015 -0.9918 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K14 compound treatment 0.722 0.68952 1.3962 0.364 0.33005 0.8123 0.455 0.42063 1.1169 1.9199 0.9776 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K15 compound treatment 0.133 0.10052 0.2036 0.5 0.46605 1.147 0.364 0.32963 0.8752 1.285 0.8819 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K16 compound treatment 1.526 1.4935 2.419 -0.333 -0.36695 -0.9031 0.167 0.13263 0.3522 1.0785 0.4139 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K17 compound treatment 0.135 0.10252 0.2076 -0.125 -0.15895 -0.3912 -0.05 -0.084374 -0.224 -0.2353 -0.4742 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K18 compound treatment 0.024 -0.0084775 -0.0172 -0.37 -0.40395 -0.9941 -0.292 -0.32637 -0.8666 -1.0842 -0.822 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K19 compound treatment 8.357 8.3245 3.8855 8.083 8.0491 4.697 10.385 10.351 5.2565 7.99 0.9926 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K20 compound treatment -0.133 -0.16548 -0.3351 0.273 0.23905 0.5883 0.231 0.19663 0.5221 0.4476 0.5236 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K21 compound treatment -0.538 -0.57048 -1.1552 -0.5 -0.53395 -1.3141 -0.308 -0.34237 -0.9091 -1.9505 -0.9892 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K22 compound treatment -0.071 -0.10348 -0.2095 0.25 0.21605 0.5317 0.308 0.27363 0.7265 0.6055 0.655 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K23 mock treatment 0.267 0.23452 0.4749 0.2 0.16605 0.4087 0.083 0.048626 0.1291 0.5847 0.914 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 K24 mock treatment 0.526 0.49352 0.9993 0.231 0.19705 0.485 0.167 0.13263 0.3522 1.0603 0.9099 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L01 compound treatment 0.667 0.63452 1.2849 0.5 0.46605 1.147 0.8 0.76563 2.0329 2.5777 0.9675 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L02 compound treatment 0.167 0.13452 0.2724 0.357 0.32305 0.795 0.2 0.16563 0.4398 0.8702 0.9174 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L03 compound treatment 0.6 0.56752 1.1492 1.0 0.96605 2.3775 0.545 0.51063 1.3558 2.8189 0.9496 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L04 compound treatment -0.15 -0.18248 -0.3695 0.267 0.23305 0.5736 0.091 0.056626 0.1504 0.2046 0.2929 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L05 compound treatment 2.333 2.3005 2.8621 2.0 1.9661 3.2856 2.357 2.3226 3.7633 5.7221 0.9938 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L06 compound treatment 0.083 0.050522 0.1023 0.833 0.79905 1.9665 0.923 0.88863 2.3595 2.5567 0.8319 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L07 compound treatment -0.13 -0.16248 -0.329 0.617 0.58305 1.4349 0.479 0.44463 1.1806 1.3201 0.6996 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L08 compound treatment -0.15 -0.18248 -0.3695 -0.818 -0.85195 -2.0967 -0.5 -0.53437 -1.4189 -2.243 -0.8767 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L09 compound treatment 0.053 0.020522 0.0416 0.143 0.10905 0.2684 -0.231 -0.26537 -0.7046 -0.2279 -0.3018 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L10 compound treatment 6.4 6.3675 3.7147 7.857 7.8231 4.6758 7.0 6.9656 4.9481 7.701 0.993 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L11 compound treatment -0.056 -0.088478 -0.1792 3.071 3.0371 3.7977 0.538 0.50363 1.3372 2.8612 0.7099 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L12 compound treatment 2.211 2.1785 2.8081 1.353 1.3191 2.7784 0.8 0.76563 2.0329 4.3991 0.9902 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L13 compound treatment -0.062 -0.094478 -0.1913 -0.333 -0.36695 -0.9031 -0.1 -0.13437 -0.3568 -0.8378 -0.8466 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L14 compound treatment 2.0 1.9675 2.7054 1.0 0.96605 2.3775 1.3 1.2656 2.9396 4.6318 0.9963 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L15 compound treatment -0.067 -0.099478 -0.2014 -0.25 -0.28395 -0.6988 0.636 0.60163 1.5975 0.4025 0.2293 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L16 compound treatment -0.474 -0.50648 -1.0256 0.182 0.14805 0.3644 0.083 0.048626 0.1291 -0.3072 -0.2803 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L17 compound treatment 0.867 0.83452 1.6898 0.6 0.56605 1.3931 1.0 0.96563 2.564 3.2602 0.9669 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L18 compound treatment -0.148 -0.18048 -0.3655 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.8245 -0.9228 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L19 compound treatment 1.514 1.4815 2.4105 1.0 0.96605 2.3775 0.583 0.54863 1.4567 3.6054 0.9782 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L20 compound treatment 1.214 1.1815 2.1704 1.538 1.5041 2.9474 0.643 0.60863 1.616 3.8878 0.9717 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L21 compound treatment 0.389 0.35652 0.7219 0.071 0.037054 0.0912 -0.077 -0.11137 -0.2957 0.2987 0.3803 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L22 compound treatment 0.632 0.59952 1.214 1.286 1.2521 2.7111 0.929 0.89463 2.3754 3.6376 0.9564 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L23 mock treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 -0.038 -0.2625 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 L24 mock treatment -0.227 -0.25948 -0.5254 -0.474 -0.50795 -1.2501 -0.222 -0.25637 -0.6807 -1.4181 -0.9346 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M01 compound treatment 0.842 0.80952 1.6392 -0.24 -0.27395 -0.6742 0.125 0.090626 0.2406 0.6961 0.3892 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M02 compound treatment -0.059 -0.091478 -0.1852 0.75 0.71605 1.7622 0.467 0.43263 1.1487 1.5737 0.7452 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M03 compound treatment 1.077 1.0445 2.0398 0.778 0.74405 1.8311 1.182 1.1476 2.8032 3.8533 0.9828 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M04 compound treatment -0.405 -0.43748 -0.8859 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.6124 -0.6846 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M05 compound treatment 0.52 0.48752 0.9872 0.083 0.049054 0.1207 0.2 0.16563 0.4398 0.8936 0.8217 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M06 compound treatment 0.714 0.68152 1.38 0.615 0.58105 1.43 3.214 3.1796 4.1514 4.0192 0.8732 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M07 compound treatment 0.235 0.20252 0.4101 0.909 0.87505 2.1535 0.923 0.88863 2.3595 2.8424 0.8825 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M08 compound treatment 0.0 -0.032478 -0.0658 0.111 0.077054 0.1896 -0.154 -0.18837 -0.5002 -0.2173 -0.4031 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M09 compound treatment 0.917 0.88452 1.7911 0.727 0.69305 1.7056 0.357 0.32263 0.8567 2.5134 0.9603 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M10 compound treatment -0.615 -0.64748 -1.3111 0.909 0.87505 2.1535 -2.267 -2.3014 -6.1107 -3.0416 -0.4601 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M11 compound treatment 0.75 0.71752 1.4529 0.0 -0.033946 -0.0835 0.75 0.71563 1.9002 1.8877 0.7887 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M12 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.1176 0.583 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M13 compound treatment -0.385 -0.41748 -0.8454 0.0 -0.033946 -0.0835 0.158 0.12363 0.3283 -0.3468 -0.3808 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M14 compound treatment 0.944 0.91152 1.8458 0.909 0.87505 2.1535 1.267 1.2326 2.9027 3.9849 0.9819 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M15 compound treatment 1.583 1.5505 2.4585 1.0 0.96605 2.3775 1.214 1.1796 2.8415 4.4326 0.9969 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M16 compound treatment 0.722 0.68952 1.3962 2.6 2.5661 3.6061 2.182 2.1476 3.6614 5.002 0.9393 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M17 compound treatment 1.346 1.3135 2.283 0.636 0.60205 1.4817 2.067 2.0326 3.5887 4.2455 0.9426 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M18 compound treatment 1.263 1.2305 2.2136 1.8 1.7661 3.1516 2.231 2.1966 3.6909 5.2286 0.9802 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M19 compound treatment 1.778 1.7455 2.5823 1.5 1.4661 2.9146 2.385 2.3506 3.7787 5.3552 0.987 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M20 compound treatment 0.267 0.23452 0.4749 0.778 0.74405 1.8311 0.583 0.54863 1.4567 2.1724 0.9099 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M21 compound treatment 0.636 0.60352 1.2221 0.273 0.23905 0.5883 0.6 0.56563 1.5019 1.9123 0.945 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M22 compound treatment -0.2 -0.23248 -0.4708 -0.077 -0.11095 -0.273 0.056 0.021626 0.0574 -0.3963 -0.7242 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M23 mock treatment 0.333 0.30052 0.6085 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.3925 0.6167 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 M24 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.0096 -0.0533 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N01 compound treatment -0.529 -0.56148 -1.137 -0.167 -0.20095 -0.4945 -0.583 -0.61737 -1.6393 -1.8884 -0.9188 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N02 compound treatment -0.05 -0.082478 -0.167 0.25 0.21605 0.5317 0.25 0.21563 0.5725 0.5411 0.6772 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N03 compound treatment -0.12 -0.15248 -0.3088 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.0749 0.1224 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N04 compound treatment 0.37 0.33752 0.6835 1.0 0.96605 2.3775 2.0 1.9656 3.5441 3.8134 0.8823 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N05 compound treatment 0.375 0.34252 0.6936 2.0 1.9661 3.2856 0.895 0.86063 2.2852 3.6167 0.8904 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N06 compound treatment 1.474 1.4415 2.3816 1.5 1.4661 2.9146 0.5 0.46563 1.2364 3.7715 0.952 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N07 compound treatment -0.038 -0.070478 -0.1427 0.063 0.029054 0.0715 -0.1 -0.13437 -0.3568 -0.2471 -0.6322 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N08 compound treatment 4.727 4.6945 3.4934 5.905 5.8711 4.4457 7.0 6.9656 4.9481 7.4405 0.9903 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N09 compound treatment -0.737 -0.76948 -1.5581 -0.417 -0.45095 -1.1098 -0.312 -0.34637 -0.9197 -2.0713 -0.9759 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N10 compound treatment 1.133 1.1005 2.0951 1.5 1.4661 2.9146 1.5 1.4656 3.1436 4.7073 0.9866 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N11 compound treatment -0.062 -0.094478 -0.1913 0.6 0.56605 1.3931 0.4 0.36563 0.9708 1.2544 0.7341 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N12 compound treatment -0.143 -0.17548 -0.3553 -0.083 -0.11695 -0.2878 -0.167 -0.20137 -0.5347 -0.68 -0.9665 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N13 compound treatment 0.118 0.085522 0.1732 -0.167 -0.20095 -0.4945 -0.143 -0.17737 -0.471 -0.4575 -0.6493 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N14 compound treatment 0.15 0.11752 0.238 0.083 0.049054 0.1207 -0.429 -0.46337 -1.2304 -0.5033 -0.3997 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N15 compound treatment 0.542 0.50952 1.0317 -0.077 -0.11095 -0.273 -0.143 -0.17737 -0.471 0.1661 0.1424 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N16 compound treatment 0.087 0.054522 0.1104 0.571 0.53705 1.3217 0.0 -0.034374 -0.0913 0.7741 0.5823 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N17 compound treatment 0.182 0.14952 0.3028 0.7 0.66605 1.6392 0.429 0.39463 1.0478 1.7262 0.8767 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N18 compound treatment 0.048 0.015522 0.0314 0.667 0.63305 1.558 0.0 -0.034374 -0.0913 0.8649 0.5541 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N19 compound treatment -0.187 -0.21948 -0.4444 0.091 0.057054 0.1404 -0.077 -0.11137 -0.2957 -0.3463 -0.6273 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N20 compound treatment 5.786 5.7535 3.6444 4.053 4.0191 4.0937 1.286 1.2516 2.9241 6.1558 0.9909 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N21 compound treatment 0.421 0.38852 0.7867 0.077 0.043054 0.106 0.571 0.53663 1.4249 1.338 0.8203 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N22 compound treatment 0.467 0.43452 0.8799 0.308 0.27405 0.6745 0.4 0.36563 0.9708 1.4579 0.9893 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N23 mock treatment -0.294 -0.32648 -0.6611 0.25 0.21605 0.5317 0.125 0.090626 0.2406 0.0642 0.0728 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 N24 mock treatment 0.231 0.19852 0.402 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.1055 -0.1827 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O01 compound treatment 0.458 0.42552 0.8617 0.308 0.27405 0.6745 0.462 0.42763 1.1355 1.5424 0.9781 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O02 compound treatment -0.053 -0.085478 -0.1731 0.364 0.33005 0.8123 0.091 0.056626 0.1504 0.4558 0.5401 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O03 compound treatment 0.133 0.10052 0.2036 0.417 0.38305 0.9427 0.182 0.14763 0.392 0.8881 0.8531 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O04 compound treatment 0.611 0.57852 1.1715 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 0.5847 0.482 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O05 compound treatment 1.053 1.0205 2.0153 1.5 1.4661 2.9146 1.5 1.4656 3.1436 4.6612 0.984 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O06 compound treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 0.462 0.42763 1.1355 0.6664 0.583 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O07 compound treatment 1.154 1.1215 2.1151 1.25 1.2161 2.6734 1.5 1.4656 3.1436 4.5796 0.9876 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O08 compound treatment -0.294 -0.32648 -0.6611 0.182 0.14805 0.3644 -0.071 -0.10537 -0.2798 -0.3329 -0.4135 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O09 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.231 0.19663 0.5221 0.608 0.9368 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O10 compound treatment 2.0 1.9675 2.7054 -0.167 -0.20095 -0.4945 2.077 2.0426 3.5952 3.3521 0.7406 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O11 compound treatment 0.6 0.56752 1.1492 -0.071 -0.10495 -0.2583 0.154 0.11963 0.3176 0.6978 0.572 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O12 compound treatment -0.437 -0.46948 -0.9507 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -1.0039 -0.8463 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O13 compound treatment 0.25 0.21752 0.4405 0.273 0.23905 0.5883 0.25 0.21563 0.5725 0.9245 0.9924 3081129 TimTec1_000321 COc1nonc1NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O14 compound treatment 0.591 0.55852 1.131 0.417 0.38305 0.9427 0.167 0.13263 0.3522 1.4006 0.9251 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O15 compound treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 -0.125 -0.15937 -0.4232 -0.2353 -0.5398 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O16 compound treatment 3.056 3.0235 3.1217 -0.091 -0.12495 -0.3075 2.818 2.7836 3.9914 3.9292 0.774 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O17 compound treatment -0.026 -0.058478 -0.1184 1.462 1.4281 2.8808 0.632 0.59763 1.5868 2.511 0.763 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O18 compound treatment 0.474 0.44152 0.8941 0.167 0.13305 0.3275 0.5 0.46563 1.2364 1.419 0.9094 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O19 compound treatment 1.615 1.5825 2.4799 1.25 1.2161 2.6734 1.923 1.8886 3.4905 4.9906 0.9886 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O20 compound treatment -0.462 -0.49448 -1.0013 -0.273 -0.30695 -0.7554 -0.417 -0.45137 -1.1985 -1.7062 -0.9835 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O21 compound treatment 0.684 0.65152 1.3193 0.214 0.18005 0.4431 1.0 0.96563 2.564 2.4978 0.8562 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O22 compound treatment 0.938 0.90552 1.8336 0.5 0.46605 1.147 0.714 0.67963 1.8046 2.7627 0.9808 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O23 mock treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.2048 0.3766 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 O24 mock treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.4457 0.6377 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P01 compound treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 0.4 0.36563 0.9708 0.237 0.2171 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P02 compound treatment 1.231 1.1985 2.1856 0.818 0.78405 1.9296 0.818 0.78363 2.0807 3.5772 0.9987 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P03 compound treatment 0.625 0.59252 1.1998 0.231 0.19705 0.485 0.636 0.60163 1.5975 1.895 0.9217 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P04 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P05 compound treatment 0.188 0.15552 0.3149 -0.077 -0.11095 -0.273 0.083 0.048626 0.1291 0.0987 0.2262 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P06 compound treatment 0.4 0.36752 0.7442 1.909 1.8751 3.2267 2.417 2.3826 3.7961 4.4843 0.8902 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P07 compound treatment 1.717 1.6845 2.5453 0.604 0.57005 1.4029 2.455 2.4206 3.8163 4.4828 0.9345 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P08 compound treatment 3.0 2.9675 3.1046 2.308 2.2741 3.4631 1.316 1.2816 2.9571 5.4992 0.9978 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P09 compound treatment 0.824 0.79152 1.6028 -0.143 -0.17695 -0.4355 -0.077 -0.11137 -0.2957 0.5032 0.2983 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P10 compound treatment 4.095 4.0625 3.378 4.214 4.1801 4.1328 3.125 3.0906 4.1178 6.7138 0.9959 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P11 compound treatment -0.348 -0.38048 -0.7704 2.571 2.5371 3.5928 0.6 0.56563 1.5019 2.4966 0.6289 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P12 compound treatment 2.348 2.3155 2.8685 0.696 0.66205 1.6293 1.304 1.2696 2.944 4.2965 0.9717 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P13 compound treatment -0.368 -0.40048 -0.8109 0.083 0.049054 0.1207 -0.182 -0.21637 -0.5745 -0.7302 -0.7294 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P14 compound treatment 0.308 0.27552 0.5579 0.25 0.21605 0.5317 0.1 0.065626 0.1743 0.7297 0.9235 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P15 compound treatment 0.176 0.14352 0.2906 0.071 0.037054 0.0912 0.417 0.38263 1.016 0.807 0.7609 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P16 compound treatment 0.0 -0.032478 -0.0658 0.545 0.51105 1.2577 0.6 0.56563 1.5019 1.5553 0.7935 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P17 compound treatment -0.235 -0.26748 -0.5416 0.273 0.23905 0.5883 0.083 0.048626 0.1291 0.1015 0.1253 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P18 compound treatment 0.261 0.22852 0.4627 0.455 0.42105 1.0362 0.538 0.50363 1.3372 1.6375 0.9336 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P19 compound treatment 0.722 0.68952 1.3962 0.788 0.75405 1.8558 0.31 0.27563 0.7319 2.3001 0.9446 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P20 compound treatment 1.667 1.6345 2.5138 1.714 1.6801 3.0885 -0.368 -0.40237 -1.0684 2.6177 0.6349 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P21 compound treatment 0.167 0.13452 0.2724 -0.071 -0.10495 -0.2583 -0.286 -0.32037 -0.8507 -0.483 -0.5194 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P22 compound treatment 0.739 0.70652 1.4307 1.8 1.7661 3.1516 1.067 1.0326 2.6566 4.1793 0.9579 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P23 mock treatment -0.1 -0.13248 -0.2683 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.2164 0.2777 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2063 P24 mock treatment 0.176 0.14352 0.2906 -0.444 -0.47795 -1.1762 -0.316 -0.35037 -0.9303 -1.0484 -0.6863 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A01 compound treatment -0.444 -0.47648 -0.9648 0.0 -0.033946 -0.0835 -0.5 -0.53437 -1.4189 -1.4245 -0.8292 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A02 compound treatment 0.5 0.46752 0.9467 1.0 0.96605 2.3775 1.133 1.0986 2.7425 3.5026 0.9338 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A03 compound treatment 1.333 1.3005 2.2724 0.667 0.63305 1.558 1.143 1.1086 2.7551 3.8021 0.9758 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A04 compound treatment 1.139 1.1065 2.1008 2.818 2.7841 3.7 2.692 2.6576 3.9341 5.6205 0.9699 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A05 compound treatment 1.136 1.1035 2.098 0.8 0.76605 1.8853 0.867 0.83263 2.2108 3.5761 0.9979 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A06 compound treatment -0.111 -0.14348 -0.2905 -0.091 -0.12495 -0.3075 0.071 0.036626 0.0973 -0.2891 -0.6661 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A07 compound treatment -0.409 -0.44148 -0.894 -0.273 -0.30695 -0.7554 0.143 0.10863 0.2884 -0.7857 -0.6518 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A08 compound treatment 2.286 2.2535 2.8417 -0.4 -0.43395 -1.068 1.5 1.4656 3.1436 2.839 0.6496 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A09 compound treatment -1.0 -1.0325 -2.0907 -2.091 -2.1249 -5.2296 -1.833 -1.8674 -4.9583 -7.0891 -0.9447 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A10 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.667 0.63263 1.6798 1.2388 0.7026 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A11 compound treatment 0.385 0.35252 0.7138 0.0 -0.033946 -0.0835 0.667 0.63263 1.6798 1.3337 0.73 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A12 compound treatment -0.692 -0.72448 -1.467 -0.636 -0.66995 -1.6488 -0.727 -0.76137 -2.0216 -2.9661 -0.991 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A13 compound treatment 0.267 0.23452 0.4749 -0.077 -0.11095 -0.273 0.133 0.098626 0.2619 0.2677 0.4409 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A14 compound treatment 0.813 0.78052 1.5805 1.8 1.7661 3.1516 0.813 0.77863 2.0674 3.9257 0.9605 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A15 compound treatment 2.176 2.1435 2.7919 1.75 1.7161 3.1154 2.429 2.3946 3.8025 5.6059 0.9916 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A16 compound treatment 0.2 0.16752 0.3392 0.636 0.60205 1.4817 0.583 0.54863 1.4567 1.8923 0.8988 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A17 compound treatment 0.87 0.83752 1.6959 2.2 2.1661 3.4044 1.143 1.1086 2.7551 4.5353 0.9657 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A18 compound treatment 1.235 1.2025 2.1892 0.583 0.54905 1.3512 0.929 0.89463 2.3754 3.4155 0.9754 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A19 compound treatment 1.15 1.1175 2.1113 2.364 2.3301 3.4923 2.357 2.3226 3.7633 5.408 0.9742 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A20 compound treatment 3.231 3.1985 3.1726 1.8 1.7661 3.1516 3.154 3.1196 4.1289 6.0351 0.9916 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A21 compound treatment 0.615 0.58252 1.1796 -0.182 -0.21595 -0.5315 0.238 0.20363 0.5407 0.6863 0.4895 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A22 compound treatment -0.308 -0.34048 -0.6894 -0.182 -0.21595 -0.5315 -0.214 -0.24837 -0.6595 -1.0856 -0.9941 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A23 mock treatment -0.071 -0.10348 -0.2095 -0.25 -0.28395 -0.6988 -0.077 -0.11137 -0.2957 -0.6952 -0.8831 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 A24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 6.0E-4 0.0033 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B01 compound treatment 1.25 1.2175 2.2023 1.917 1.8831 3.232 0.063 0.028626 0.076 3.1814 0.8133 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B02 compound treatment 0.176 0.14352 0.2906 0.667 0.63305 1.558 -0.067 -0.10137 -0.2692 0.9119 0.5673 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B03 compound treatment 0.474 0.44152 0.8941 -0.286 -0.31995 -0.7874 -0.143 -0.17737 -0.471 -0.2103 -0.1642 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B04 compound treatment -0.455 -0.48748 -0.9871 -1.143 -1.1769 -2.8965 -0.267 -0.30137 -0.8002 -2.7042 -0.855 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B05 compound treatment -0.978 -1.0105 -2.0461 0.8 0.76605 1.8853 0.214 0.17963 0.477 0.1825 0.0647 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B06 compound treatment -0.2 -0.23248 -0.4708 0.4 0.36605 0.9009 0.25 0.21563 0.5725 0.5789 0.4962 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B07 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.214 0.17963 0.477 0.5819 0.9489 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B08 compound treatment 0.714 0.68152 1.38 1.474 1.4401 2.8916 0.235 0.20063 0.5327 2.7738 0.854 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B09 compound treatment 0.476 0.44352 0.8981 -0.357 -0.39095 -0.9621 0.227 0.19263 0.5115 0.2583 0.1829 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B10 compound treatment -0.067 -0.099478 -0.2014 0.786 0.75205 1.8508 -0.357 -0.39137 -1.0392 0.3523 0.1652 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B11 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2114 -0.9278 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B12 compound treatment -0.071 -0.10348 -0.2095 0.267 0.23305 0.5736 -0.083 -0.11737 -0.3117 0.0302 0.0441 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B13 compound treatment 1.316 1.2835 2.2584 0.545 0.51105 1.2577 0.143 0.10863 0.2884 2.1966 0.8445 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B14 compound treatment -0.824 -0.85648 -1.7343 0.917 0.88305 2.1732 -0.083 -0.11737 -0.3117 0.0735 0.0263 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B15 compound treatment 0.875 0.84252 1.706 1.143 1.1091 2.5546 0.167 0.13263 0.3522 2.6632 0.8613 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B16 compound treatment 1.304 1.2715 2.2485 1.364 1.3301 2.7892 1.917 1.8826 3.4862 4.9213 0.9845 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B17 compound treatment -0.034 -0.066478 -0.1346 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.24 0.7657 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B18 compound treatment 3.471 3.4385 3.2366 1.4 1.3661 2.8236 2.846 2.8116 4.0036 5.8104 0.9895 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B19 compound treatment 1.176 1.1435 2.1357 1.25 1.2161 2.6734 1.286 1.2516 2.9241 4.4648 0.992 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B20 compound treatment 0.571 0.53852 1.0905 0.111 0.077054 0.1896 0.667 0.63263 1.6798 1.7089 0.8495 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B21 compound treatment 0.864 0.83152 1.6838 0.133 0.099054 0.2438 0.353 0.31863 0.846 1.6013 0.8428 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B22 compound treatment 1.267 1.2345 2.2171 1.0 0.96605 2.3775 1.0 0.96563 2.564 4.133 0.9982 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B23 mock treatment 0.143 0.11052 0.2238 0.786 0.75205 1.8508 0.714 0.67963 1.8046 2.2397 0.8632 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 B24 mock treatment 0.471 0.43852 0.888 -0.5 -0.53395 -1.3141 0.167 0.13263 0.3522 -0.0427 -0.0263 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C01 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 -0.083 -0.11737 -0.3117 -0.1482 -0.4351 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C02 compound treatment 1.348 1.3155 2.2846 1.167 1.1331 2.5822 1.583 1.5486 3.2198 4.6688 0.9897 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C03 compound treatment 0.654 0.62152 1.2585 0.333 0.29905 0.736 0.533 0.49863 1.324 1.9159 0.9729 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C04 compound treatment 3.222 3.1895 3.1701 0.167 0.13305 0.3275 1.545 1.5106 3.1855 3.8584 0.8563 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C05 compound treatment 1.634 1.6015 2.4925 1.071 1.0371 2.4682 1.75 1.7156 3.3604 4.8042 0.989 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C06 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.077 -0.11137 -0.2957 -0.3862 -0.8948 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C07 compound treatment 0.5 0.46752 0.9467 0.231 0.19705 0.485 0.077 0.042626 0.1132 0.8919 0.8338 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C08 compound treatment 0.143 0.11052 0.2238 0.333 0.29905 0.736 0.286 0.25163 0.6681 0.9399 0.9224 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C09 compound treatment 0.471 0.43852 0.888 0.214 0.18005 0.4431 0.563 0.52863 1.4036 1.5789 0.9185 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C10 compound treatment -0.529 -0.56148 -1.137 -0.25 -0.28395 -0.6988 -0.357 -0.39137 -1.0392 -1.6599 -0.9813 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C11 compound treatment -0.556 -0.58848 -1.1916 0.143 0.10905 0.2684 -0.714 -0.74837 -1.9871 -1.6803 -0.7204 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C12 compound treatment -0.312 -0.34448 -0.6975 -0.143 -0.17695 -0.4355 -0.067 -0.10137 -0.2692 -0.8096 -0.9356 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C13 compound treatment 1.895 1.8625 2.6493 0.429 0.39505 0.9722 1.071 1.0366 2.6619 3.6277 0.9351 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C14 compound treatment -0.158 -0.19048 -0.3857 -0.182 -0.21595 -0.5315 -0.091 -0.12537 -0.3329 -0.7217 -0.9803 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C15 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.125 0.090626 0.2406 0.0527 0.2004 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C16 compound treatment 1.353 1.3205 2.2886 0.083 0.049054 0.1207 0.667 0.63263 1.6798 2.3609 0.8309 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C17 compound treatment 0.605 0.57252 1.1593 -0.231 -0.26495 -0.652 0.077 0.042626 0.1132 0.3582 0.2683 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C18 compound treatment 1.467 1.4345 2.3764 1.818 1.7841 3.1644 2.385 2.3506 3.7787 5.3806 0.9834 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C19 compound treatment 3.846 3.8135 3.3254 2.182 2.1481 3.3942 2.333 2.2986 3.7499 6.0446 0.9986 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C20 compound treatment 0.714 0.68152 1.38 0.75 0.71605 1.7622 0.5 0.46563 1.2364 2.528 0.9886 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C21 compound treatment 0.286 0.25352 0.5134 0.455 0.42105 1.0362 0.308 0.27363 0.7265 1.3141 0.9622 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C22 compound treatment 2.0 1.9675 2.7054 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 1.2237 0.4447 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C23 mock treatment -0.158 -0.19048 -0.3857 -0.037 -0.070946 -0.1746 -0.214 -0.24837 -0.6595 -0.7043 -0.8986 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 C24 mock treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.133 0.098626 0.2619 0.1744 0.6013 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D01 compound treatment 4.0 3.9675 3.3585 2.75 2.7161 3.6718 2.273 2.2386 3.7156 6.2041 0.999 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D02 compound treatment 1.071 1.0385 2.0337 1.25 1.2161 2.6734 1.2 1.1656 2.8249 4.3486 0.9908 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D03 compound treatment 2.238 2.2055 2.8203 -0.071 -0.10495 -0.2583 2.7 2.6656 3.9378 3.7527 0.7737 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D04 compound treatment 0.952 0.91952 1.862 1.273 1.2391 2.6976 1.2 1.1656 2.8249 4.2634 0.9853 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D05 compound treatment 1.737 1.7045 2.5576 0.7 0.66605 1.6392 1.0 0.96563 2.564 3.9033 0.9819 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D06 compound treatment 2.214 2.1815 2.8094 2.25 2.2161 3.432 2.692 2.6576 3.9341 5.8748 0.9909 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D07 compound treatment -0.118 -0.15048 -0.3047 -0.533 -0.56695 -1.3953 -0.138 -0.17237 -0.4577 -1.2457 -0.8307 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D08 compound treatment 1.571 1.5385 2.4503 1.308 1.2741 2.7336 1.667 1.6326 3.2925 4.8939 0.9924 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D09 compound treatment 0.235 0.20252 0.4101 0.214 0.18005 0.4431 -0.071 -0.10537 -0.2798 0.3311 0.4975 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D10 compound treatment -0.2 -0.23248 -0.4708 -0.333 -0.36695 -0.9031 -0.643 -0.67737 -1.7986 -1.8316 -0.8862 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D11 compound treatment 0.563 0.53052 1.0743 0.375 0.34105 0.8393 0.308 0.27363 0.7265 1.5243 0.9867 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D12 compound treatment 1.0 0.96752 1.9592 0.867 0.83305 2.0502 1.214 1.1796 2.8415 3.9553 0.9853 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D13 compound treatment -0.176 -0.20848 -0.4222 -0.154 -0.18795 -0.4625 -0.273 -0.30737 -0.8162 -0.982 -0.9546 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D14 compound treatment -0.077 -0.10948 -0.2217 0.333 0.29905 0.736 0.6 0.56563 1.5019 1.164 0.6899 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D15 compound treatment -0.022 -0.054478 -0.1103 0.063 0.029054 0.0715 0.091 0.056626 0.1504 0.0644 0.3225 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D16 compound treatment 0.688 0.65552 1.3274 1.3 1.2661 2.7255 1.091 1.0566 2.6884 3.8921 0.9606 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D17 compound treatment -0.786 -0.81848 -1.6574 0.091 0.057054 0.1404 -1.25 -1.2844 -3.4103 -2.8448 -0.7497 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D18 compound treatment 2.077 2.0445 2.7443 2.083 2.0491 3.3366 1.308 1.2736 2.9483 5.213 0.9967 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D19 compound treatment -0.067 -0.099478 -0.2014 -0.267 -0.30095 -0.7406 -0.75 -0.78437 -2.0827 -1.7464 -0.7868 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D20 compound treatment -4.263 -4.2955 -8.698 -4.154 -4.1879 -10.3067 -5.538 -5.5724 -14.796 -19.5149 -0.9748 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D21 compound treatment 0.118 0.085522 0.1732 0.133 0.099054 0.2438 -0.077 -0.11137 -0.2957 0.07 0.1664 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D22 compound treatment 0.182 0.14952 0.3028 0.867 0.83305 2.0502 0.5 0.46563 1.2364 2.0723 0.8587 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D23 mock treatment 0.0 -0.032478 -0.0658 -0.059 -0.092946 -0.2287 0.214 0.17963 0.477 0.1053 0.1976 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 D24 mock treatment -0.1 -0.13248 -0.2683 -0.118 -0.15195 -0.3739 0.2 0.16563 0.4398 -0.1169 -0.1836 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E01 compound treatment -1.941 -1.9735 -3.9961 -1.417 -1.4509 -3.5708 -1.643 -1.6774 -4.4538 -6.9402 -0.996 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E02 compound treatment 2.071 2.0385 2.7413 0.636 0.60205 1.4817 0.6 0.56563 1.5019 3.3053 0.9555 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E03 compound treatment 0.813 0.78052 1.5805 0.273 0.23905 0.5883 0.083 0.048626 0.1291 1.3267 0.7844 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E04 compound treatment 0.581 0.54852 1.1107 1.5 1.4661 2.9146 1.273 1.2386 2.9095 4.0038 0.9387 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E05 compound treatment 3.25 3.2175 3.1779 3.1 3.0661 3.8082 3.308 3.2736 4.1856 6.45 0.9938 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E06 compound treatment 0.857 0.82452 1.6696 0.455 0.42105 1.0362 0.692 0.65763 1.7462 2.5704 0.9778 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E07 compound treatment 0.278 0.24552 0.4972 0.6 0.56605 1.3931 0.417 0.38263 1.016 1.6779 0.9351 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E08 compound treatment 1.308 1.2755 2.2518 0.9 0.86605 2.1314 0.268 0.23363 0.6203 2.8888 0.9136 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E09 compound treatment 1.545 1.5125 2.4323 0.455 0.42105 1.0362 0.714 0.67963 1.8046 3.0445 0.9511 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E10 compound treatment -0.231 -0.26348 -0.5335 -0.545 -0.57895 -1.4248 -0.5 -0.53437 -1.4189 -1.9498 -0.9373 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E11 compound treatment -0.467 -0.49948 -1.0114 0.083 0.049054 0.1207 -0.118 -0.15237 -0.4046 -0.7478 -0.6823 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E12 compound treatment 0.167 0.13452 0.2724 0.1 0.066054 0.1626 0.1 0.065626 0.1743 0.3517 0.9718 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E13 compound treatment 0.053 0.020522 0.0416 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0769 -0.5894 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E14 compound treatment 0.067 0.034522 0.0699 -0.25 -0.28395 -0.6988 -0.5 -0.53437 -1.4189 -1.1823 -0.7468 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E15 compound treatment 0.706 0.67352 1.3638 0.5 0.46605 1.147 1.364 1.3296 3.0083 3.1865 0.9113 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E16 compound treatment 0.0 -0.032478 -0.0658 -0.2 -0.23395 -0.5758 -0.364 -0.39837 -1.0578 -0.9811 -0.8134 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E17 compound treatment -1.1 -1.1325 -2.2932 -1.091 -1.1249 -2.7685 -1.143 -1.1774 -3.1262 -4.7273 -0.9923 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E18 compound treatment 0.533 0.50052 1.0135 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.0884 0.9884 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E19 compound treatment 1.0 0.96752 1.9592 0.833 0.79905 1.9665 1.0 0.96563 2.564 3.7468 0.9915 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E20 compound treatment 2.5 2.4675 2.9305 1.1 1.0661 2.5037 0.375 0.34063 0.9044 3.6596 0.9244 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E21 compound treatment 1.077 1.0445 2.0398 0.583 0.54905 1.3512 0.267 0.23263 0.6177 2.3144 0.9171 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E22 compound treatment -0.357 -0.38948 -0.7887 -0.182 -0.21595 -0.5315 -0.333 -0.36737 -0.9755 -1.3254 -0.9729 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E23 mock treatment 0.308 0.27552 0.5579 -0.083 -0.11695 -0.2878 0.25 0.21563 0.5725 0.4865 0.5726 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 E24 mock treatment 0.167 0.13452 0.2724 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.2125 -0.4018 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F01 compound treatment 0.167 0.13452 0.2724 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.4422 0.935 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F02 compound treatment -0.437 -0.46948 -0.9507 -0.167 -0.20095 -0.4945 0.364 0.32963 0.8752 -0.3291 -0.2378 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F03 compound treatment 1.063 1.0305 2.0256 2.455 2.4211 3.5378 1.706 1.6716 3.3249 5.1316 0.9755 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F04 compound treatment 0.261 0.22852 0.4627 0.364 0.33005 0.8123 0.273 0.23863 0.6336 1.1019 0.9758 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F05 compound treatment 0.019 -0.013478 -0.0273 0.7 0.66605 1.6392 0.692 0.65763 1.7462 1.9388 0.8095 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F06 compound treatment -1.316 -1.3485 -2.7306 -0.741 -0.77495 -1.9072 -2.071 -2.1054 -5.5903 -5.9052 -0.9075 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F07 compound treatment 1.0 0.96752 1.9592 1.083 1.0491 2.483 1.143 1.1086 2.7551 4.1553 0.9907 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F08 compound treatment 0.071 0.038522 0.078 0.333 0.29905 0.736 0.385 0.35063 0.931 1.0075 0.8471 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F09 compound treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 -0.0381 -0.0619 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F10 compound treatment -0.214 -0.24648 -0.4991 -0.385 -0.41895 -1.031 -0.176 -0.21037 -0.5586 -1.2059 -0.9463 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F11 compound treatment 0.143 0.11052 0.2238 0.538 0.50405 1.2405 0.462 0.42763 1.1355 1.501 0.8847 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F12 compound treatment -0.071 -0.10348 -0.2095 0.071 0.037054 0.0912 -0.083 -0.11737 -0.3117 -0.2483 -0.6424 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F13 compound treatment 2.619 2.5865 2.9758 1.167 1.1331 2.5822 1.308 1.2736 2.9483 4.9111 0.998 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F14 compound treatment -0.375 -0.40748 -0.8251 0.091 0.057054 0.1404 0.308 0.27363 0.7265 0.0242 0.0218 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F15 compound treatment 0.188 0.15552 0.3149 -0.167 -0.20095 -0.4945 -0.091 -0.12537 -0.3329 -0.2959 -0.4389 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F16 compound treatment 0.621 0.58852 1.1917 0.846 0.81205 1.9985 1.7 1.6656 3.3199 3.7586 0.9271 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F17 compound treatment -0.658 -0.69048 -1.3982 -0.692 -0.72595 -1.7866 -1.071 -1.1054 -2.935 -3.5333 -0.9525 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F18 compound treatment 2.604 2.5715 2.9703 0.4 0.36605 0.9009 0.714 0.67963 1.8046 3.2769 0.9127 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F19 compound treatment 1.462 1.4295 2.3727 0.917 0.88305 2.1732 0.643 0.60863 1.616 3.5576 0.9881 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F20 compound treatment 2.786 2.7535 3.0351 2.455 2.4211 3.5378 2.846 2.8116 4.0036 6.1064 0.9938 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F21 compound treatment 0.214 0.18152 0.3676 0.769 0.73505 1.809 2.154 2.1196 3.6441 3.3606 0.8227 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F22 compound treatment 0.643 0.61052 1.2363 0.077 0.043054 0.106 0.2 0.16563 0.4398 1.0288 0.7815 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F23 mock treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 -0.077 -0.11137 -0.2957 -0.4758 -0.8604 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 F24 mock treatment 0.0 -0.032478 -0.0658 -0.231 -0.26495 -0.652 0.0 -0.034374 -0.0913 -0.4671 -0.706 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G01 compound treatment -0.55 -0.58248 -1.1795 -0.231 -0.26495 -0.652 -0.429 -0.46337 -1.2304 -1.7678 -0.9687 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G02 compound treatment 0.063 0.030522 0.0618 0.1 0.066054 0.1626 -0.167 -0.20137 -0.5347 -0.1792 -0.3187 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G03 compound treatment -0.294 -0.32648 -0.6611 -0.231 -0.26495 -0.652 -0.636 -0.67037 -1.78 -1.7858 -0.8895 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G04 compound treatment 1.111 1.0785 2.0737 0.091 0.057054 0.1404 0.5 0.46563 1.2364 1.9921 0.8237 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G05 compound treatment 0.804 0.77152 1.5623 0.909 0.87505 2.1535 0.923 0.88863 2.3595 3.5076 0.9864 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G06 compound treatment 0.286 0.25352 0.5134 0.545 0.51105 1.2577 0.385 0.35063 0.931 1.5601 0.9473 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G07 compound treatment 1.538 1.5055 2.4275 0.522 0.48805 1.2011 1.0 0.96563 2.564 3.5753 0.9586 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G08 compound treatment -0.571 -0.60348 -1.222 -0.412 -0.44595 -1.0975 -0.769 -0.80337 -2.1332 -2.5707 -0.9549 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G09 compound treatment 0.667 0.63452 1.2849 0.455 0.42105 1.0362 0.615 0.58063 1.5417 2.2302 0.9874 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G10 compound treatment -0.25 -0.28248 -0.572 1.071 1.0371 2.4682 0.615 0.58063 1.5417 1.9849 0.6693 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G11 compound treatment 1.5 1.4675 2.4005 1.414 1.3801 2.8368 0.417 0.38263 1.016 3.6103 0.9371 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G12 compound treatment -0.133 -0.16548 -0.3351 -0.167 -0.20095 -0.4945 -0.077 -0.11137 -0.2957 -0.6497 -0.9747 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G13 compound treatment 0.476 0.44352 0.8981 0.25 0.21605 0.5317 0.333 0.29863 0.7929 1.2833 0.9791 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G14 compound treatment 1.125 1.0925 2.0873 0.545 0.51105 1.2577 0.917 0.88263 2.3436 3.2843 0.9714 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G15 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.7609 0.7586 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G16 compound treatment 0.842 0.80952 1.6392 -0.083 -0.11695 -0.2878 0.385 0.35063 0.931 1.3178 0.691 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G17 compound treatment -0.577 -0.60948 -1.2341 -0.545 -0.57895 -1.4248 -0.667 -0.70137 -1.8623 -2.6104 -0.9851 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G18 compound treatment 2.821 2.7885 3.0469 0.818 0.78405 1.9296 0.769 0.73463 1.9506 3.9994 0.9754 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G19 compound treatment 1.308 1.2755 2.2518 0.478 0.44405 1.0928 0.923 0.88863 2.3595 3.2933 0.9574 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G20 compound treatment -0.133 -0.16548 -0.3351 -0.273 -0.30695 -0.7554 -0.077 -0.11137 -0.2957 -0.8003 -0.9118 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G21 compound treatment 0.75 0.71752 1.4529 0.833 0.79905 1.9665 1.714 1.6796 3.3314 3.8976 0.9432 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G22 compound treatment 4.765 4.7325 3.4997 4.0 3.9661 4.0803 4.917 4.8826 4.6191 7.0431 0.9937 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G23 mock treatment -0.526 -0.55848 -1.1309 -0.214 -0.24795 -0.6102 0.167 0.13263 0.3522 -0.8019 -0.6019 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 G24 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.214 0.17963 0.477 0.0798 0.1441 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H01 compound treatment 0.087 0.054522 0.1104 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.1551 -0.4825 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H02 compound treatment 0.143 0.11052 0.2238 0.083 0.049054 0.1207 -0.1 -0.13437 -0.3568 -0.0071 -0.0162 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H03 compound treatment -0.037 -0.069478 -0.1407 -0.143 -0.17695 -0.4355 -0.182 -0.21637 -0.5745 -0.6643 -0.9045 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H04 compound treatment 0.25 0.21752 0.4405 0.091 0.057054 0.1404 0.364 0.32963 0.8752 0.8407 0.8493 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H05 compound treatment 0.064 0.031522 0.0638 0.0 -0.033946 -0.0835 0.455 0.42063 1.1169 0.6334 0.5647 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H06 compound treatment -0.077 -0.10948 -0.2217 -0.25 -0.28395 -0.6988 -0.308 -0.34237 -0.9091 -1.0563 -0.9045 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H07 compound treatment 1.688 1.6555 2.5272 1.0 0.96605 2.3775 1.389 1.3546 3.0342 4.5835 0.9944 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H08 compound treatment 0.647 0.61452 1.2444 0.417 0.38305 0.9427 0.615 0.58063 1.5417 2.1528 0.9812 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H09 compound treatment 0.056 0.023522 0.0476 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.1743 -0.6269 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H10 compound treatment 0.682 0.64952 1.3152 0.533 0.49905 1.2282 0.875 0.84063 2.2321 2.7571 0.9616 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H11 compound treatment 1.259 1.2265 2.2102 6.375 6.3411 4.5105 4.231 4.1966 4.4628 6.4567 0.961 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H12 compound treatment -1.0 -1.0325 -2.0907 -0.647 -0.68095 -1.6758 -0.2 -0.23437 -0.6223 -2.5339 -0.9212 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H13 compound treatment -0.1 -0.13248 -0.2683 0.333 0.29905 0.736 -0.2 -0.23437 -0.6223 -0.0893 -0.0892 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H14 compound treatment -0.714 -0.74648 -1.5116 -0.25 -0.28395 -0.6988 -0.6 -0.63437 -1.6844 -2.2487 -0.9493 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H15 compound treatment 0.429 0.39652 0.8029 0.286 0.25205 0.6203 0.545 0.51063 1.3558 1.6045 0.9475 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H16 compound treatment 2.063 2.0305 2.7374 2.182 2.1481 3.3942 3.182 3.1476 4.1395 5.93 0.9863 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H17 compound treatment 0.136 0.10352 0.2096 0.083 0.049054 0.1207 0.273 0.23863 0.6336 0.5565 0.8206 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H18 compound treatment 0.571 0.53852 1.0905 0.5 0.46605 1.147 0.786 0.75163 1.9957 2.444 0.9595 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H19 compound treatment 0.0 -0.032478 -0.0658 -0.176 -0.20995 -0.5167 -0.333 -0.36737 -0.9755 -0.8995 -0.8134 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H20 compound treatment 0.765 0.73252 1.4833 0.846 0.81205 1.9985 0.842 0.80763 2.1444 3.2483 0.9888 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H21 compound treatment 0.056 0.023522 0.0476 -0.067 -0.10095 -0.2484 -0.059 -0.093374 -0.2479 -0.2591 -0.7314 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H22 compound treatment 0.1 0.067522 0.1367 -0.087 -0.12095 -0.2977 -1.071 -1.1054 -2.935 -1.7875 -0.6052 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H23 mock treatment -0.206 -0.23848 -0.4829 0.167 0.13305 0.3275 -0.095 -0.12937 -0.3435 -0.2881 -0.4255 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 H24 mock treatment 0.0 -0.032478 -0.0658 0.474 0.44005 1.083 0.0 -0.034374 -0.0913 0.5346 0.491 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I01 compound treatment 0.526 0.49352 0.9993 0.182 0.14805 0.3644 -0.467 -0.50137 -1.3313 0.0187 0.011 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I02 compound treatment 0.333 0.30052 0.6085 1.0 0.96605 2.3775 0.625 0.59063 1.5683 2.6294 0.9028 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I03 compound treatment 1.909 1.8765 2.657 1.0 0.96605 2.3775 2.429 2.3946 3.8025 5.102 0.9788 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I04 compound treatment 0.214 0.18152 0.3676 0.167 0.13305 0.3275 0.167 0.13263 0.3522 0.6046 0.9989 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I05 compound treatment 0.542 0.50952 1.0317 0.182 0.14805 0.3644 -0.187 -0.22137 -0.5878 0.4667 0.3757 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I06 compound treatment 0.111 0.078522 0.159 0.182 0.14805 0.3644 0.833 0.79863 2.1205 1.5265 0.7075 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I07 compound treatment -0.176 -0.20848 -0.4222 -0.182 -0.21595 -0.5315 -0.308 -0.34237 -0.9091 -1.0754 -0.9479 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I08 compound treatment 0.933 0.90052 1.8235 0.636 0.60205 1.4817 2.385 2.3506 3.7787 4.0899 0.9192 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I09 compound treatment 0.667 0.63452 1.2849 0.385 0.35105 0.864 0.267 0.23263 0.6177 1.5972 0.9582 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I10 compound treatment 0.941 0.90852 1.8397 2.1 2.0661 3.3467 2.933 2.8986 4.0408 5.3273 0.9582 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I11 compound treatment 0.846 0.81352 1.6473 0.75 0.71605 1.7622 1.438 1.4036 3.0836 3.7489 0.9575 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I12 compound treatment 2.75 2.7175 3.0227 2.364 2.3301 3.4923 2.364 2.3296 3.7672 5.9364 0.996 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I13 compound treatment 1.294 1.2615 2.2401 1.25 1.2161 2.6734 0.882 0.84763 2.2507 4.1362 0.9964 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I14 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.0969 0.1005 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I15 compound treatment -0.913 -0.94548 -1.9145 -0.727 -0.76095 -1.8727 -0.692 -0.72637 -1.9287 -3.3001 -0.9999 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I16 compound treatment 1.129 1.0965 2.0912 0.133 0.099054 0.2438 0.267 0.23263 0.6177 1.7047 0.777 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I17 compound treatment -0.071 -0.10348 -0.2095 -0.7 -0.73395 -1.8063 -0.857 -0.89137 -2.3668 -2.5303 -0.8478 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I18 compound treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.677 0.7498 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I19 compound treatment 0.933 0.90052 1.8235 1.444 1.4101 2.8645 0.75 0.71563 1.9002 3.8037 0.9775 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I20 compound treatment 0.714 0.68152 1.38 0.9 0.86605 2.1314 1.357 1.3226 3.0009 3.7599 0.9565 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I21 compound treatment 0.143 0.11052 0.2238 0.462 0.42805 1.0535 0.313 0.27863 0.7398 1.1646 0.8913 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I22 compound treatment 0.333 0.30052 0.6085 0.417 0.38305 0.9427 0.467 0.43263 1.1487 1.5588 0.9708 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I23 mock treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.3133 0.5392 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 I24 mock treatment 0.083 0.050522 0.1023 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.1712 -0.5084 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J01 compound treatment -0.083 -0.11548 -0.2338 1.545 1.5111 2.9533 0.538 0.50363 1.3372 2.3422 0.7206 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J02 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.154 0.11963 0.3176 -0.258 -0.3349 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J03 compound treatment -0.375 -0.40748 -0.8251 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -1.2192 -0.9845 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J04 compound treatment -0.036 -0.068478 -0.1387 -0.182 -0.21595 -0.5315 0.455 0.42063 1.1169 0.2579 0.2072 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J05 compound treatment -0.303 -0.33548 -0.6793 -0.455 -0.48895 -1.2033 -0.357 -0.39137 -1.0392 -1.6869 -0.9757 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J06 compound treatment 0.252 0.21952 0.4445 -0.857 -0.89095 -2.1927 -1.571 -1.6054 -4.2627 -3.4703 -0.7209 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J07 compound treatment -0.214 -0.24648 -0.4991 0.214 0.18005 0.4431 -0.214 -0.24837 -0.6595 -0.4131 -0.4402 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J08 compound treatment 1.071 1.0385 2.0337 0.7 0.66605 1.6392 1.417 1.3826 3.0627 3.8888 0.9661 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J09 compound treatment 0.071 0.038522 0.078 0.417 0.38305 0.9427 0.2 0.16563 0.4398 0.8432 0.8083 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J10 compound treatment 1.0 0.96752 1.9592 0.75 0.71605 1.7622 1.0 0.96563 2.564 3.6289 0.987 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J11 compound treatment 0.278 0.24552 0.4972 0.643 0.60905 1.4989 0.769 0.73463 1.9506 2.2786 0.9079 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J12 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0606 -0.4262 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J13 compound treatment -0.367 -0.39948 -0.8089 0.091 0.057054 0.1404 0.083 0.048626 0.1291 -0.3114 -0.3747 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J14 compound treatment -0.957 -0.98948 -2.0036 0.846 0.81205 1.9985 0.167 0.13263 0.3522 0.2004 0.0703 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J15 compound treatment 1.118 1.0855 2.0805 1.545 1.5111 2.9533 2.0 1.9656 3.5441 4.9525 0.9786 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J16 compound treatment -0.158 -0.19048 -0.3857 0.111 0.077054 0.1896 0.1 0.065626 0.1743 -0.0126 -0.0272 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J17 compound treatment 0.304 0.27152 0.5498 0.182 0.14805 0.3644 0.2 0.16563 0.4398 0.7817 0.9861 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J18 compound treatment 2.444 2.4115 2.9082 0.679 0.64505 1.5875 1.769 1.7346 3.3754 4.5444 0.9608 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J19 compound treatment -0.154 -0.18648 -0.3776 -0.083 -0.11695 -0.2878 -0.417 -0.45137 -1.1985 -1.0761 -0.8348 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J20 compound treatment 1.357 1.3245 2.2918 1.455 1.4211 2.8745 1.5 1.4656 3.1436 4.7977 0.9919 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J21 compound treatment 0.231 0.19852 0.402 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.3343 0.6797 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J22 compound treatment 1.133 1.1005 2.0951 0.846 0.81205 1.9985 1.385 1.3506 3.0301 4.1129 0.9813 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J23 mock treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0559 -0.3821 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 J24 mock treatment 0.143 0.11052 0.2238 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.0811 -0.2225 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K01 compound treatment -0.31 -0.34248 -0.6935 -0.333 -0.36695 -0.9031 -0.25 -0.28437 -0.7551 -1.3577 -0.9938 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K02 compound treatment 0.533 0.50052 1.0135 0.364 0.33005 0.8123 0.364 0.32963 0.8752 1.5594 0.9957 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K03 compound treatment 0.125 0.092522 0.1874 0.692 0.65805 1.6195 0.833 0.79863 2.1205 2.2675 0.8477 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K04 compound treatment 1.7 1.6675 2.5347 0.083 0.049054 0.1207 0.833 0.79863 2.1205 2.7574 0.8338 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K05 compound treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1744 0.5688 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K06 compound treatment 0.429 0.39652 0.8029 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.4701 0.9976 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K07 compound treatment 1.231 1.1985 2.1856 1.273 1.2391 2.6976 1.083 1.0486 2.6778 4.3654 0.9956 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K08 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.2469 0.6298 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K09 compound treatment -1.733 -1.7655 -3.575 -1.692 -1.7259 -4.2476 -1.857 -1.8914 -5.0221 -7.4159 -0.9906 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K10 compound treatment 1.867 1.8345 2.6337 1.75 1.7161 3.1154 1.833 1.7986 3.4246 5.2964 0.9944 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K11 compound treatment 0.526 0.49352 0.9993 -0.062 -0.095946 -0.2361 -0.143 -0.17737 -0.471 0.1687 0.1494 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K12 compound treatment 5.167 5.1345 3.5616 3.5 3.4661 3.941 4.933 4.8986 4.6223 7.0003 0.9942 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K13 compound treatment 0.212 0.17952 0.3635 0.045 0.011054 0.0272 1.294 1.2596 2.9329 1.9189 0.6493 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K14 compound treatment 0.067 0.034522 0.0699 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.477 0.8839 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K15 compound treatment -0.529 -0.56148 -1.137 -0.077 -0.11095 -0.273 -0.273 -0.30737 -0.8162 -1.2853 -0.9013 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K16 compound treatment 0.947 0.91452 1.8518 -0.182 -0.21595 -0.5315 0.385 0.35063 0.931 1.2998 0.6075 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K17 compound treatment 0.19 0.15752 0.319 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.1356 -0.2382 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K18 compound treatment 1.056 1.0235 2.0184 1.091 1.0571 2.4928 0.857 0.82263 2.1843 3.8656 0.9961 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K19 compound treatment 2.875 2.8425 3.0648 2.917 2.8831 3.7396 3.538 3.5036 4.2639 6.3903 0.9913 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K20 compound treatment 0.667 0.63452 1.2849 0.583 0.54905 1.3512 0.385 0.35063 0.931 2.0595 0.9882 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K21 compound treatment 1.533 1.5005 2.4239 1.0 0.96605 2.3775 1.2 1.1656 2.8249 4.403 0.9969 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K22 compound treatment 0.629 0.59652 1.2079 0.105 0.071054 0.1749 0.053 0.018626 0.0495 0.8269 0.677 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K23 mock treatment -0.067 -0.099478 -0.2014 -0.067 -0.10095 -0.2484 0.286 0.25163 0.6681 0.126 0.1701 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 K24 mock treatment -0.409 -0.44148 -0.894 0.267 0.23305 0.5736 0.333 0.29863 0.7929 0.2728 0.2058 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L01 compound treatment -0.187 -0.21948 -0.4444 -0.273 -0.30695 -0.7554 0.118 0.083626 0.222 -0.5645 -0.6244 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L02 compound treatment -0.75 -0.78248 -1.5845 -0.545 -0.57895 -1.4248 -0.5 -0.53437 -1.4189 -2.5566 -0.9987 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L03 compound treatment 0.389 0.35652 0.7219 0.833 0.79905 1.9665 0.75 0.71563 1.9002 2.6492 0.9367 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L04 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0699 -0.5184 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L05 compound treatment 0.581 0.54852 1.1107 0.455 0.42105 1.0362 0.615 0.58063 1.5417 2.1296 0.984 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L06 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0949 0.2629 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L07 compound treatment 2.773 2.7405 3.0307 2.438 2.4041 3.5295 2.048 2.0136 3.5762 5.8522 0.9973 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L08 compound treatment -0.885 -0.91748 -1.8578 -1.4 -1.4339 -3.529 -1.357 -1.3914 -3.6944 -5.2431 -0.9644 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L09 compound treatment -0.176 -0.20848 -0.4222 -0.2 -0.23395 -0.5758 -0.111 -0.14537 -0.386 -0.799 -0.9845 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L10 compound treatment 0.111 0.078522 0.159 0.684 0.65005 1.5998 0.467 0.43263 1.1487 1.6787 0.8496 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L11 compound treatment 2.407 2.3745 2.8931 3.217 3.1831 3.8494 2.526 2.4916 3.8531 6.1173 0.9919 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L12 compound treatment -1.045 -1.0775 -2.1818 -1.238 -1.2719 -3.1303 -1.5 -1.5344 -4.0741 -5.4192 -0.9708 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L13 compound treatment -0.083 -0.11548 -0.2338 0.083 0.049054 0.1207 -0.167 -0.20137 -0.5347 -0.374 -0.6276 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L14 compound treatment 0.467 0.43452 0.8799 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 0.2574 0.2428 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L15 compound treatment 0.286 0.25352 0.5134 0.5 0.46605 1.147 0.429 0.39463 1.0478 1.5636 0.9556 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L16 compound treatment -0.389 -0.42148 -0.8535 -0.1 -0.13395 -0.3296 -0.182 -0.21637 -0.5745 -1.0148 -0.9393 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L17 compound treatment 0.206 0.17352 0.3514 -0.182 -0.21595 -0.5315 0.083 0.048626 0.1291 -0.0294 -0.0453 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L18 compound treatment -0.471 -0.50348 -1.0195 -0.312 -0.34595 -0.8514 -0.118 -0.15237 -0.4046 -1.3138 -0.9462 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L19 compound treatment 0.235 0.20252 0.4101 -0.375 -0.40895 -1.0064 0.308 0.27363 0.7265 0.0752 0.0575 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L20 compound treatment 1.724 1.6915 2.5496 3.438 3.4041 3.9218 2.25 2.2156 3.7021 5.8737 0.9846 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L21 compound treatment -0.118 -0.15048 -0.3047 -0.133 -0.16695 -0.4109 -0.071 -0.10537 -0.2798 -0.5747 -0.9856 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L22 compound treatment 0.762 0.72952 1.4772 0.118 0.084054 0.2069 -0.184 -0.21837 -0.5798 0.6375 0.3984 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L23 mock treatment 0.034 0.0015225 0.0031 -0.348 -0.38195 -0.94 -0.417 -0.45137 -1.1985 -1.2329 -0.8094 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 L24 mock treatment 0.08 0.047522 0.0962 -0.233 -0.26695 -0.657 -0.048 -0.082374 -0.2187 -0.45 -0.6437 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M01 compound treatment 1.278 1.2455 2.2265 0.231 0.19705 0.485 0.833 0.79863 2.1205 2.7898 0.8962 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M02 compound treatment 0.824 0.79152 1.6028 0.545 0.51105 1.2577 0.313 0.27863 0.7398 2.0786 0.959 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M03 compound treatment -0.056 -0.088478 -0.1792 -0.1 -0.13395 -0.3296 -0.167 -0.20137 -0.5347 -0.6025 -0.9223 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M04 compound treatment 0.206 0.17352 0.3514 -0.846 -0.87995 -2.1656 -0.923 -0.95737 -2.5421 -2.5151 -0.749 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M05 compound treatment 0.633 0.60052 1.216 -0.2 -0.23395 -0.5758 0.333 0.29863 0.7929 0.8275 0.5298 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M06 compound treatment 0.941 0.90852 1.8397 1.833 1.7991 3.1749 0.786 0.75163 1.9957 4.0474 0.969 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M07 compound treatment 1.533 1.5005 2.4239 1.0 0.96605 2.3775 1.083 1.0486 2.6778 4.3182 0.9986 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M08 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.6089 0.7077 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M09 compound treatment -0.231 -0.26348 -0.5335 -0.364 -0.39795 -0.9794 -0.562 -0.59637 -1.5835 -1.7877 -0.923 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M10 compound treatment 0.067 0.034522 0.0699 0.5 0.46605 1.147 0.5 0.46563 1.2364 1.4164 0.8391 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M11 compound treatment -3.429 -3.4615 -7.0092 -2.5 -2.5339 -6.2362 -3.437 -3.4714 -9.2173 -12.9689 -0.9861 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M12 compound treatment 0.231 0.19852 0.402 0.417 0.38305 0.9427 0.083 0.048626 0.1291 0.8509 0.8238 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M13 compound treatment 0.053 0.020522 0.0416 0.077 0.043054 0.106 -0.222 -0.25637 -0.6807 -0.3079 -0.446 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M14 compound treatment -0.045 -0.077478 -0.1569 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.4856 0.6496 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M15 compound treatment -0.937 -0.96948 -1.9631 -0.6 -0.63395 -1.5602 -0.538 -0.57237 -1.5198 -2.9116 -0.993 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M16 compound treatment 0.943 0.91052 1.8437 0.917 0.88305 2.1732 0.462 0.42763 1.1355 2.9748 0.9697 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M17 compound treatment 0.5 0.46752 0.9467 -0.417 -0.45095 -1.1098 -0.357 -0.39137 -1.0392 -0.6941 -0.3876 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M18 compound treatment -0.05 -0.082478 -0.167 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.1579 0.2795 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M19 compound treatment 4.533 4.5005 3.4605 2.4 2.3661 3.5105 4.833 4.7986 4.6016 6.6815 0.9908 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M20 compound treatment -0.238 -0.27048 -0.5477 -0.231 -0.26495 -0.652 -0.353 -0.38737 -1.0286 -1.2865 -0.9634 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M21 compound treatment 0.286 0.25352 0.5134 0.5 0.46605 1.147 0.357 0.32263 0.8567 1.4532 0.9555 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M22 compound treatment 0.143 0.11052 0.2238 1.0 0.96605 2.3775 1.143 1.1086 2.7551 3.0925 0.8482 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M23 mock treatment 0.071 0.038522 0.078 0.235 0.20105 0.4948 0.333 0.29863 0.7929 0.7885 0.8407 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 M24 mock treatment 0.267 0.23452 0.4749 0.25 0.21605 0.5317 0.091 0.056626 0.1504 0.668 0.9168 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N01 compound treatment -0.294 -0.32648 -0.6611 -0.273 -0.30695 -0.7554 -0.5 -0.53437 -1.4189 -1.637 -0.9418 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N02 compound treatment -0.286 -0.31848 -0.6449 -0.308 -0.34195 -0.8415 0.167 0.13263 0.3522 -0.6549 -0.5862 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N03 compound treatment 0.4 0.36752 0.7442 0.75 0.71605 1.7622 0.25 0.21563 0.5725 1.7777 0.8903 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N04 compound treatment -0.941 -0.97348 -1.9712 -0.5 -0.53395 -1.3141 -0.556 -0.59037 -1.5676 -2.8018 -0.9863 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N05 compound treatment 0.136 0.10352 0.2096 -0.4 -0.43395 -1.068 -0.2 -0.23437 -0.6223 -0.8549 -0.6819 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N06 compound treatment -0.139 -0.17148 -0.3472 1.5 1.4661 2.9146 0.417 0.38263 1.016 2.0688 0.6661 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N07 compound treatment 0.538 0.50552 1.0236 0.154 0.12005 0.2955 0.615 0.58063 1.5417 1.6517 0.8814 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N08 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 -0.077 -0.11137 -0.2957 0.131 0.1979 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N09 compound treatment 1.231 1.1985 2.1856 0.615 0.58105 1.43 1.0 0.96563 2.564 3.5678 0.9748 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N10 compound treatment -0.389 -0.42148 -0.8535 -0.308 -0.34195 -0.8415 -0.267 -0.30137 -0.8002 -1.4406 -0.9996 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N11 compound treatment 0.615 0.58252 1.1796 0.692 0.65805 1.6195 0.75 0.71563 1.9002 2.7131 0.9825 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N12 compound treatment -0.067 -0.099478 -0.2014 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 -0.2351 -0.6091 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N13 compound treatment -0.05 -0.082478 -0.167 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.1885 0.4476 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N14 compound treatment -0.133 -0.16548 -0.3351 -0.083 -0.11695 -0.2878 0.091 0.056626 0.1504 -0.2728 -0.5847 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N15 compound treatment -0.312 -0.34448 -0.6975 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -1.0413 -0.9932 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N16 compound treatment 3.0 2.9675 3.1046 6.889 6.8551 4.5737 7.7 7.6656 5.028 7.336 0.9817 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N17 compound treatment 0.103 0.070522 0.1428 -0.25 -0.28395 -0.6988 -0.437 -0.47137 -1.2516 -1.0436 -0.7245 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N18 compound treatment 1.532 1.4995 2.4232 1.25 1.2161 2.6734 1.0 0.96563 2.564 4.4229 0.9992 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N19 compound treatment 0.417 0.38452 0.7786 -0.091 -0.12495 -0.3075 0.167 0.13263 0.3522 0.4753 0.5234 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N20 compound treatment 0.467 0.43452 0.8799 0.636 0.60205 1.4817 1.846 1.8116 3.4344 3.3463 0.8709 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N21 compound treatment 0.571 0.53852 1.0905 0.692 0.65805 1.6195 0.923 0.88863 2.3595 2.9269 0.9557 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N22 compound treatment -0.667 -0.69948 -1.4164 -0.615 -0.64895 -1.5971 -0.538 -0.57237 -1.5198 -2.6173 -0.9988 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N23 mock treatment 0.143 0.11052 0.2238 0.231 0.19705 0.485 0.167 0.13263 0.3522 0.6125 0.9574 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 N24 mock treatment -0.143 -0.17548 -0.3553 0.308 0.27405 0.6745 0.0 -0.034374 -0.0913 0.1316 0.1713 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O01 compound treatment 0.333 0.30052 0.6085 0.385 0.35105 0.864 0.077 0.042626 0.1132 0.9155 0.8614 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O02 compound treatment 0.933 0.90052 1.8235 0.182 0.14805 0.3644 0.636 0.60163 1.5975 2.1855 0.8915 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O03 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0977 0.5445 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O04 compound treatment 0.789 0.75652 1.5319 -0.1 -0.13395 -0.3296 0.167 0.13263 0.3522 0.8974 0.5588 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O05 compound treatment 0.226 0.19352 0.3919 0.571 0.53705 1.3217 -0.158 -0.19237 -0.5108 0.6944 0.4723 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O06 compound treatment 0.882 0.84952 1.7202 0.417 0.38305 0.9427 0.077 0.042626 0.1132 1.6028 0.8157 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O07 compound treatment 2.8 2.7675 3.0399 2.333 2.2991 3.4763 3.231 3.1966 4.1577 6.1625 0.9917 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O08 compound treatment 0.333 0.30052 0.6085 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.7225 0.891 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O09 compound treatment -0.458 -0.49048 -0.9932 0.714 0.68005 1.6736 0.692 0.65763 1.7462 1.401 0.5358 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O10 compound treatment -0.318 -0.35048 -0.7097 0.3 0.26605 0.6548 -0.382 -0.41637 -1.1056 -0.67 -0.4564 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O11 compound treatment -0.25 -0.28248 -0.572 0.071 0.037054 0.0912 -0.143 -0.17737 -0.471 -0.5495 -0.7361 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O12 compound treatment 2.609 2.5765 2.9721 3.8 3.7661 4.0276 2.8 2.7656 3.9834 6.3411 0.9913 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O13 compound treatment 1.0 0.96752 1.9592 0.75 0.71605 1.7622 0.545 0.51063 1.3558 2.9313 0.9892 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O14 compound treatment 1.143 1.1105 2.1047 0.455 0.42105 1.0362 0.909 0.87463 2.3223 3.1542 0.9555 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O15 compound treatment 1.208 1.1755 2.165 1.389 1.3551 2.8132 1.286 1.2516 2.9241 4.5624 0.992 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O16 compound treatment 0.95 0.91752 1.8579 -0.167 -0.20095 -0.4945 0.385 0.35063 0.931 1.3247 0.6201 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O17 compound treatment 0.156 0.12352 0.2501 0.833 0.79905 1.9665 0.571 0.53663 1.4249 2.1024 0.8612 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O18 compound treatment 1.143 1.1105 2.1047 0.5 0.46605 1.147 0.429 0.39463 1.0478 2.4823 0.9489 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O19 compound treatment 2.857 2.8245 3.0589 2.333 2.2991 3.4763 2.769 2.7346 3.9695 6.0649 0.9944 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O20 compound treatment -0.2 -0.23248 -0.4708 0.182 0.14805 0.3644 -0.333 -0.36737 -0.9755 -0.6246 -0.5466 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O21 compound treatment 1.045 1.0125 2.007 0.733 0.69905 1.7204 0.929 0.89463 2.3754 3.5235 0.9914 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O22 compound treatment 1.125 1.0925 2.0873 1.36 1.3261 2.7853 1.214 1.1796 2.8415 4.4537 0.9912 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O23 mock treatment 0.647 0.61452 1.2444 0.071 0.037054 0.0912 0.267 0.23263 0.6177 1.1277 0.81 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 O24 mock treatment 0.286 0.25352 0.5134 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.0946 0.1625 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P01 compound treatment -0.208 -0.24048 -0.4869 -0.158 -0.19195 -0.4724 0.125 0.090626 0.2406 -0.4149 -0.5764 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P02 compound treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.3529 0.7025 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P03 compound treatment 0.158 0.12552 0.2542 0.25 0.21605 0.5317 0.154 0.11963 0.3176 0.6371 0.9516 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P04 compound treatment -0.048 -0.080478 -0.163 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.077 -0.3575 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P05 compound treatment 0.583 0.55052 1.1148 0.545 0.51105 1.2577 0.636 0.60163 1.5975 2.2921 0.9885 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P06 compound treatment 1.458 1.4255 2.3698 0.465 0.43105 1.0608 0.52 0.48563 1.2895 2.7251 0.94 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P07 compound treatment 2.611 2.5785 2.9729 1.733 1.6991 3.1028 2.308 2.2736 3.7357 5.6646 0.9948 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P08 compound treatment 0.063 0.030522 0.0618 0.846 0.81205 1.9985 0.143 0.10863 0.2884 1.356 0.6713 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P09 compound treatment 0.278 0.24552 0.4972 -0.333 -0.36695 -0.9031 0.133 0.098626 0.2619 -0.0832 -0.0782 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P10 compound treatment -0.522 -0.55448 -1.1228 -0.08 -0.11395 -0.2804 0.189 0.15463 0.4106 -0.5731 -0.4667 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P11 compound treatment 0.577 0.54452 1.1026 2.0 1.9661 3.2856 0.545 0.51063 1.3558 3.3163 0.8911 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P12 compound treatment 0.042 0.0095225 0.0193 -0.467 -0.50095 -1.2329 -0.227 -0.26137 -0.694 -1.1013 -0.7784 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P13 compound treatment 3.182 3.1495 3.1587 1.857 1.8231 3.1915 0.333 0.29863 0.7929 4.1241 0.9044 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P14 compound treatment 1.05 1.0175 2.0122 0.615 0.58105 1.43 0.455 0.42063 1.1169 2.6322 0.9715 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P15 compound treatment 0.353 0.32052 0.649 0.462 0.42805 1.0535 0.273 0.23863 0.6336 1.3488 0.9702 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P16 compound treatment 0.889 0.85652 1.7344 0.471 0.43705 1.0756 0.563 0.52863 1.4036 2.4327 0.9822 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P17 compound treatment -0.31 -0.34248 -0.6935 -0.083 -0.11695 -0.2878 -0.25 -0.28437 -0.7551 -1.0025 -0.9414 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P18 compound treatment 1.393 1.3605 2.3203 0.396 0.36205 0.891 0.458 0.42363 1.1248 2.5035 0.9176 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P19 compound treatment 3.625 3.5925 3.2746 3.071 3.0371 3.7977 3.385 3.3506 4.2126 6.5154 0.9948 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P20 compound treatment 0.444 0.41152 0.8333 0.25 0.21605 0.5317 0.158 0.12363 0.3283 0.9776 0.9386 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P21 compound treatment 7.35 7.3175 3.806 0.133 0.099054 0.2438 -0.182 -0.21637 -0.5745 2.0064 0.5202 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P22 compound treatment 2.242 2.2095 2.8221 0.767 0.73305 1.8041 1.944 1.9096 3.5054 4.6948 0.9683 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P23 mock treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 -0.115 -0.14937 -0.3966 0.0741 0.1014 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2065 P24 mock treatment 0.043 0.010522 0.0213 -0.067 -0.10095 -0.2484 -0.071 -0.10537 -0.2798 -0.2927 -0.7809 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A01 compound treatment 0.737 0.70452 1.4266 0.545 0.51105 1.2577 -0.2 -0.23437 -0.6223 1.1905 0.5949 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A02 compound treatment 0.895 0.86252 1.7465 0.917 0.88305 2.1732 0.667 0.63263 1.6798 3.2329 0.9932 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A03 compound treatment 2.0 1.9675 2.7054 2.636 2.6021 3.6223 0.25 0.21563 0.5725 3.9838 0.8742 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A04 compound treatment 0.464 0.43152 0.8738 1.929 1.8951 3.2399 1.143 1.1086 2.7551 3.9657 0.9134 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A05 compound treatment 0.861 0.82852 1.6777 0.583 0.54905 1.3512 0.733 0.69863 1.855 2.8198 0.9919 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A06 compound treatment 1.435 1.4025 2.3525 1.308 1.2741 2.7336 1.786 1.7516 3.3886 4.8929 0.9887 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A07 compound treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 -0.364 -0.39837 -1.0578 -0.6139 -0.577 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A08 compound treatment 1.867 1.8345 2.6337 0.231 0.19705 0.485 0.467 0.43263 1.1487 2.4638 0.8455 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A09 compound treatment -0.077 -0.10948 -0.2217 0.333 0.29905 0.736 0.385 0.35063 0.931 0.8344 0.6912 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A10 compound treatment 0.688 0.65552 1.3274 1.083 1.0491 2.483 2.5 2.4656 3.8398 4.4168 0.9276 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A11 compound treatment -0.312 -0.34448 -0.6975 -0.056 -0.089946 -0.2214 -0.6 -0.63437 -1.6844 -1.503 -0.8184 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A12 compound treatment 1.5 1.4675 2.4005 1.417 1.3831 2.8396 1.417 1.3826 3.0627 4.7936 0.9951 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A13 compound treatment -0.526 -0.55848 -1.1309 -0.222 -0.25595 -0.6299 -0.429 -0.46337 -1.2304 -1.7269 -0.967 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A14 compound treatment 0.933 0.90052 1.8235 1.125 1.0911 2.5335 0.308 0.27363 0.7265 2.935 0.9158 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A15 compound treatment 0.563 0.53052 1.0743 0.364 0.33005 0.8123 0.438 0.40363 1.0717 1.708 0.9923 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A16 compound treatment -0.556 -0.58848 -1.1916 0.417 0.38305 0.9427 0.412 0.37763 1.0027 0.4352 0.2391 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A17 compound treatment 1.727 1.6945 2.5515 1.1 1.0661 2.5037 1.385 1.3506 3.0301 4.668 0.9961 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A18 compound treatment 0.412 0.37952 0.7685 0.7 0.66605 1.6392 0.538 0.50363 1.3372 2.1621 0.9606 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A19 compound treatment 1.667 1.6345 2.5138 1.4 1.3661 2.8236 0.75 0.71563 1.9002 4.1786 0.9876 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A20 compound treatment 0.6 0.56752 1.1492 0.4 0.36605 0.9009 0.429 0.39463 1.0478 1.7886 0.9952 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A21 compound treatment 0.182 0.14952 0.3028 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.3325 0.6891 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A22 compound treatment 0.412 0.37952 0.7685 0.923 0.88905 2.188 1.583 1.5486 3.2198 3.5659 0.8987 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A23 mock treatment 0.083 0.050522 0.1023 0.111 0.077054 0.1896 -0.5 -0.53437 -1.4189 -0.6506 -0.4534 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 A24 mock treatment 0.091 0.058522 0.1185 -0.294 -0.32795 -0.8071 0.091 0.056626 0.1504 -0.3107 -0.3746 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B01 compound treatment 0.053 0.020522 0.0416 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 -0.0749 -0.2174 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B02 compound treatment 0.933 0.90052 1.8235 -0.083 -0.11695 -0.2878 0.462 0.42763 1.1355 1.5422 0.7116 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B03 compound treatment 0.25 0.21752 0.4405 0.273 0.23905 0.5883 0.091 0.056626 0.1504 0.6808 0.9075 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B04 compound treatment 1.053 1.0205 2.0153 1.0 0.96605 2.3775 1.3 1.2656 2.9396 4.2333 0.9881 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B05 compound treatment 1.13 1.0975 2.0922 0.364 0.33005 0.8123 0.684 0.64963 1.7249 2.6728 0.9442 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B06 compound treatment 0.116 0.083522 0.1691 -0.016 -0.049946 -0.1229 0.077 0.042626 0.1132 0.092 0.3871 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B07 compound treatment 2.538 2.5055 2.9453 1.727 1.6931 3.0983 2.067 2.0326 3.5887 5.5612 0.9964 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B08 compound treatment 1.462 1.4295 2.3727 3.5 3.4661 3.941 6.273 6.2386 4.8516 6.4463 0.9642 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B09 compound treatment 1.267 1.2345 2.2171 1.462 1.4281 2.8808 1.846 1.8116 3.4344 4.9261 0.985 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B10 compound treatment 1.733 1.7005 2.5551 2.067 2.0331 3.3269 2.5 2.4656 3.8398 5.6129 0.987 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B11 compound treatment 1.0 0.96752 1.9592 0.438 0.40405 0.9944 0.5 0.46563 1.2364 2.419 0.9595 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B12 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.021 -0.1271 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B13 compound treatment 2.353 2.3205 2.8706 1.067 1.0331 2.4633 1.333 1.2986 2.9754 4.7974 0.9968 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B14 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.417 0.38263 1.016 0.5693 0.5577 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B15 compound treatment 0.056 0.023522 0.0476 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0445 0.2805 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B16 compound treatment -0.333 -0.36548 -0.7401 0.0 -0.033946 -0.0835 -0.333 -0.36737 -0.9755 -1.0387 -0.8463 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B17 compound treatment -0.429 -0.46148 -0.9345 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.7584 -0.7723 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B18 compound treatment 0.408 0.37552 0.7604 0.385 0.35105 0.864 0.267 0.23263 0.6177 1.2944 0.991 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B19 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 0.75 0.71563 1.9002 3.2129 0.9983 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B20 compound treatment 0.5 0.46752 0.9467 0.273 0.23905 0.5883 0.462 0.42763 1.1355 1.5418 0.969 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B21 compound treatment 0.357 0.32452 0.6571 0.167 0.13305 0.3275 0.429 0.39463 1.0478 1.1734 0.9171 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B22 compound treatment 0.625 0.59252 1.1998 0.909 0.87505 2.1535 1.067 1.0326 2.6566 3.4698 0.9574 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B23 mock treatment 0.125 0.092522 0.1874 0.235 0.20105 0.4948 -0.062 -0.096374 -0.2559 0.2461 0.4187 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 B24 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.062 0.3644 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C01 compound treatment 1.412 1.3795 2.335 0.909 0.87505 2.1535 1.0 0.96563 2.564 4.0718 0.9975 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C02 compound treatment 6.643 6.6105 3.7399 7.667 7.6331 4.6573 8.455 8.4206 5.103 7.7943 0.9921 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C03 compound treatment -0.524 -0.55648 -1.1268 -0.235 -0.26895 -0.6619 0.0 -0.034374 -0.0913 -1.0854 -0.8285 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C04 compound treatment 0.696 0.66352 1.3436 0.0 -0.033946 -0.0835 0.923 0.88863 2.3595 2.0898 0.7693 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C05 compound treatment -0.52 -0.55248 -1.1187 0.133 0.099054 0.2438 -0.647 -0.68137 -1.8092 -1.5497 -0.7238 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C06 compound treatment 1.0 0.96752 1.9592 1.083 1.0491 2.483 0.786 0.75163 1.9957 3.7169 0.9939 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C07 compound treatment 0.154 0.12152 0.2461 0.923 0.88905 2.188 0.667 0.63263 1.6798 2.3751 0.8576 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C08 compound treatment 2.5 2.4675 2.9305 1.167 1.1331 2.5822 2.25 2.2156 3.7021 5.3202 0.9886 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C09 compound treatment 0.474 0.44152 0.8941 0.533 0.49905 1.2282 0.6 0.56563 1.5019 2.0924 0.9795 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C10 compound treatment 2.667 2.6345 2.9934 3.385 3.3511 3.905 3.417 3.3826 4.2236 6.4213 0.9903 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C11 compound treatment -0.526 -0.55848 -1.1309 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.5346 -0.4569 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C12 compound treatment 0.333 0.30052 0.6085 0.857 0.82305 2.0256 0.5 0.46563 1.2364 2.2346 0.9121 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C13 compound treatment 0.813 0.78052 1.5805 0.545 0.51105 1.2577 0.364 0.32963 0.8752 2.144 0.9739 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C14 compound treatment 0.25 0.21752 0.4405 -0.273 -0.30695 -0.7554 -0.077 -0.11137 -0.2957 -0.3526 -0.3819 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C15 compound treatment -0.067 -0.099478 -0.2014 -1.364 -1.3979 -3.4404 -0.083 -0.11737 -0.3117 -2.2826 -0.6596 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C16 compound treatment 4.438 4.4055 3.4436 2.7 2.6661 3.6504 2.231 2.1966 3.6909 6.2266 0.9995 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C17 compound treatment 0.741 0.70852 1.4347 0.368 0.33405 0.8221 0.71 0.67563 1.794 2.3387 0.9586 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C18 compound treatment -0.043 -0.075478 -0.1528 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.2901 -0.9247 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C19 compound treatment 1.813 1.7805 2.6029 2.5 2.4661 3.5595 2.188 2.1536 3.665 5.6739 0.9895 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C20 compound treatment 0.154 0.12152 0.2461 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.1832 0.5935 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C21 compound treatment 0.611 0.57852 1.1715 0.318 0.28405 0.6991 0.714 0.67963 1.8046 2.1218 0.938 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C22 compound treatment 0.231 0.19852 0.402 0.429 0.39505 0.9722 0.267 0.23263 0.6177 1.15 0.9427 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C23 mock treatment 0.75 0.71752 1.4529 -0.5 -0.53395 -1.3141 0.214 0.17963 0.477 0.3555 0.1763 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 C24 mock treatment 0.071 0.038522 0.078 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.0535 0.3342 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D01 compound treatment -0.458 -0.49048 -0.9932 -0.222 -0.25595 -0.6299 -0.083 -0.11737 -0.3117 -1.117 -0.9181 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D02 compound treatment 3.278 3.2455 3.1857 1.077 1.0431 2.4756 2.0 1.9656 3.5441 5.3147 0.9897 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D03 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.083 0.048626 0.1291 -0.2305 -0.4755 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D04 compound treatment 0.143 0.11052 0.2238 0.714 0.68005 1.6736 0.615 0.58063 1.5417 1.9856 0.8684 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D05 compound treatment 0.316 0.28352 0.5741 0.462 0.42805 1.0535 0.167 0.13263 0.3522 1.143 0.9141 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D06 compound treatment 0.917 0.88452 1.7911 0.476 0.44205 1.0879 0.37 0.33563 0.8912 2.1767 0.9559 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D07 compound treatment 0.471 0.43852 0.888 0.353 0.31905 0.7852 0.667 0.63263 1.6798 1.9358 0.9416 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D08 compound treatment 0.24 0.20752 0.4202 0.438 0.40405 0.9944 0.95 0.91563 2.4312 2.2204 0.8347 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D09 compound treatment -0.087 -0.11948 -0.2419 -0.333 -0.36695 -0.9031 -0.111 -0.14537 -0.386 -0.8839 -0.8739 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D10 compound treatment 1.964 1.9315 2.6866 0.342 0.30805 0.7581 1.778 1.7436 3.3824 3.9416 0.8988 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D11 compound treatment 2.857 2.8245 3.0589 2.286 2.2521 3.4515 0.208 0.17363 0.461 4.0249 0.8684 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D12 compound treatment 0.75 0.71752 1.4529 0.294 0.26005 0.64 0.786 0.75163 1.9957 2.3606 0.9256 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D13 compound treatment 1.143 1.1105 2.1047 0.909 0.87505 2.1535 1.1 1.0656 2.7001 4.0174 0.9933 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D14 compound treatment 0.467 0.43452 0.8799 1.182 1.1481 2.5991 1.0 0.96563 2.564 3.4889 0.929 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D15 compound treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.182 0.14763 0.392 0.4693 0.9133 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D16 compound treatment -1.038 -1.0705 -2.1676 -1.5 -1.5339 -3.7751 -1.583 -1.6174 -4.2945 -5.9105 -0.9666 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D17 compound treatment -0.176 -0.20848 -0.4222 -0.364 -0.39795 -0.9794 -0.455 -0.48937 -1.2994 -1.5594 -0.9276 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D18 compound treatment 0.143 0.11052 0.2238 -0.091 -0.12495 -0.3075 -0.417 -0.45137 -1.1985 -0.7403 -0.5887 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D19 compound treatment 5.333 5.3005 3.5851 1.524 1.4901 2.9354 4.583 4.5486 4.5471 6.3899 0.9843 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D20 compound treatment 0.933 0.90052 1.8235 1.0 0.96605 2.3775 0.75 0.71563 1.9002 3.5225 0.9928 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D21 compound treatment 0.333 0.30052 0.6085 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.1495 0.2241 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D22 compound treatment 2.269 2.2365 2.8342 1.842 1.8081 3.1812 3.286 3.2516 4.1777 5.885 0.9862 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D23 mock treatment 0.714 0.68152 1.38 0.125 0.091054 0.2241 0.438 0.40363 1.0717 1.5449 0.877 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 D24 mock treatment -0.045 -0.077478 -0.1569 -0.235 -0.26895 -0.6619 0.25 0.21563 0.5725 -0.1422 -0.1599 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E01 compound treatment -0.056 -0.088478 -0.1792 0.135 0.10105 0.2487 0.0 -0.034374 -0.0913 -0.0125 -0.0392 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E02 compound treatment 0.235 0.20252 0.4101 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.0063 -0.0117 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E03 compound treatment 0.063 0.030522 0.0618 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.2073 -0.5965 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E04 compound treatment -0.745 -0.77748 -1.5743 -0.267 -0.30095 -0.7406 -0.174 -0.20837 -0.5533 -1.656 -0.907 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E05 compound treatment 0.958 0.92552 1.8741 0.7 0.66605 1.6392 0.357 0.32263 0.8567 2.523 0.9582 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E06 compound treatment -0.765 -0.79748 -1.6148 -0.6 -0.63395 -1.5602 -0.846 -0.88037 -2.3376 -3.1827 -0.9819 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E07 compound treatment 0.5 0.46752 0.9467 0.6 0.56605 1.3931 0.308 0.27363 0.7265 1.7703 0.9651 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E08 compound treatment 2.4 2.3675 2.8902 1.364 1.3301 2.7892 2.167 2.1326 3.6521 5.3876 0.9924 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E09 compound treatment 0.5 0.46752 0.9467 0.636 0.60205 1.4817 1.0 0.96563 2.564 2.8823 0.9271 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E10 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.5696 0.7263 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E11 compound treatment 0.583 0.55052 1.1148 -0.222 -0.25595 -0.6299 0.385 0.35063 0.931 0.8175 0.5164 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E12 compound treatment 0.455 0.42252 0.8556 0.333 0.29905 0.736 0.455 0.42063 1.1169 1.5637 0.9848 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E13 compound treatment 0.25 0.21752 0.4405 -0.053 -0.086946 -0.214 0.313 0.27863 0.7398 0.5579 0.6288 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E14 compound treatment -0.444 -0.47648 -0.9648 -0.182 -0.21595 -0.5315 -0.231 -0.26537 -0.7046 -1.2707 -0.9718 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E15 compound treatment 0.733 0.70052 1.4185 0.556 0.52205 1.2848 0.438 0.40363 1.0717 2.1795 0.9936 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E16 compound treatment -0.178 -0.21048 -0.4262 2.455 2.4211 3.5378 2.357 2.3226 3.7633 3.9692 0.7659 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E17 compound treatment -0.36 -0.39248 -0.7947 -0.091 -0.12495 -0.3075 0.125 0.090626 0.2406 -0.4974 -0.5618 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E18 compound treatment 0.412 0.37952 0.7685 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 0.2007 0.2386 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E19 compound treatment 1.286 1.2535 2.2333 0.818 0.78405 1.9296 0.615 0.58063 1.5417 3.2936 0.9891 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E20 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.1171 0.3184 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E21 compound treatment 0.583 0.55052 1.1148 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.5631 0.985 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E22 compound treatment -1.643 -1.6755 -3.3927 -2.0 -2.0339 -5.0056 -2.133 -2.1674 -5.7549 -8.1714 -0.9789 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E23 mock treatment 0.0 -0.032478 -0.0658 -0.111 -0.14495 -0.3567 -0.308 -0.34237 -0.9091 -0.7688 -0.7854 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 E24 mock treatment 0.167 0.13452 0.2724 0.3 0.26605 0.6548 0.091 0.056626 0.1504 0.6221 0.8582 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F01 compound treatment 0.625 0.59252 1.1998 0.118 0.084054 0.2069 0.357 0.32263 0.8567 1.3067 0.8778 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F02 compound treatment -0.895 -0.92748 -1.8781 -1.0 -1.0339 -2.5446 -0.833 -0.86737 -2.3031 -3.8831 -0.9925 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F03 compound treatment 0.5 0.46752 0.9467 1.154 1.1201 2.5673 0.625 0.59063 1.5683 2.9342 0.9304 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F04 compound treatment 0.25 0.21752 0.4405 0.077 0.043054 0.106 0.308 0.27363 0.7265 0.7349 0.8584 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F05 compound treatment 0.049 0.016522 0.0335 3.0 2.9661 3.7714 2.286 2.2516 3.7231 4.3463 0.8201 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F06 compound treatment 0.317 0.28452 0.5761 0.75 0.71605 1.7622 0.733 0.69863 1.855 2.4211 0.9231 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F07 compound treatment 1.167 1.1345 2.1273 0.545 0.51105 1.2577 0.923 0.88863 2.3595 3.3166 0.9707 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F08 compound treatment 0.632 0.59952 1.214 1.6 1.5661 2.9991 1.357 1.3226 3.0009 4.165 0.9438 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F09 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.6888 0.759 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F10 compound treatment 0.4 0.36752 0.7442 1.0 0.96605 2.3775 2.769 2.7346 3.9695 4.0941 0.8736 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F11 compound treatment 0.188 0.15552 0.3149 -0.389 -0.42295 -1.0409 -0.6 -0.63437 -1.6844 -1.3916 -0.6941 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F13 compound treatment 1.087 1.0545 2.0499 0.75 0.71605 1.7622 1.571 1.5366 3.2091 4.0537 0.9661 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F14 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.2661 -0.8082 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F15 compound treatment 0.125 0.092522 0.1874 0.357 0.32305 0.795 0.667 0.63263 1.6798 1.537 0.8229 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F16 compound treatment -0.333 -0.36548 -0.7401 -0.154 -0.18795 -0.4625 0.083 0.048626 0.1291 -0.6198 -0.7025 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F17 compound treatment -0.619 -0.65148 -1.3192 0.3 0.26605 0.6548 -0.154 -0.18837 -0.5002 -0.6724 -0.4323 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F18 compound treatment 0.579 0.54652 1.1067 0.25 0.21605 0.5317 0.286 0.25163 0.6681 1.3317 0.9527 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F19 compound treatment 1.96 1.9275 2.6844 0.571 0.53705 1.3217 0.263 0.22863 0.6071 2.6634 0.8724 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F20 compound treatment 0.45 0.41752 0.8455 0.273 0.23905 0.5883 0.4 0.36563 0.9708 1.3883 0.9808 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F21 compound treatment 0.063 0.030522 0.0618 0.167 0.13305 0.3275 0.357 0.32263 0.8567 0.7193 0.7826 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F22 compound treatment 0.238 0.20552 0.4162 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.2488 0.5666 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F23 mock treatment 0.067 0.034522 0.0699 0.375 0.34105 0.8393 -0.222 -0.25637 -0.6807 0.1319 0.1218 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 F24 mock treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.083 0.048626 0.1291 0.2072 0.6295 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G01 compound treatment 0.75 0.71752 1.4529 0.3 0.26605 0.6548 0.455 0.42063 1.1169 1.8617 0.9567 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G02 compound treatment 0.688 0.65552 1.3274 0.545 0.51105 1.2577 0.455 0.42063 1.1169 2.1373 0.9975 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G03 compound treatment 1.2 1.1675 2.1578 0.909 0.87505 2.1535 1.182 1.1476 2.8032 4.1076 0.9918 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G04 compound treatment 2.789 2.7565 3.0361 3.111 3.0771 3.8122 3.7 3.6656 4.315 6.4451 0.9902 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G05 compound treatment 0.5 0.46752 0.9467 0.824 0.79005 1.9444 0.88 0.84563 2.2453 2.9655 0.9513 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G06 compound treatment 1.0 0.96752 1.9592 0.296 0.26205 0.6449 1.455 1.4206 3.1004 3.2935 0.8844 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G07 compound treatment 0.588 0.55552 1.1249 2.538 2.5041 3.5775 1.308 1.2736 2.9483 4.4172 0.926 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G08 compound treatment 0.786 0.75352 1.5258 0.364 0.33005 0.8123 1.0 0.96563 2.564 2.8302 0.9153 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G09 compound treatment 0.944 0.91152 1.8458 0.556 0.52205 1.2848 0.64 0.60563 1.6081 2.7359 0.9896 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G10 compound treatment 2.385 2.3525 2.884 0.923 0.88905 2.188 2.538 2.5036 3.8591 5.1564 0.9745 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G11 compound treatment 0.176 0.14352 0.2906 1.133 1.0991 2.5429 1.083 1.0486 2.6778 3.182 0.859 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G12 compound treatment 1.643 1.6105 2.4983 1.769 1.7351 3.1293 2.231 2.1966 3.6909 5.38 0.9879 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G13 compound treatment 0.375 0.34252 0.6936 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.8371 0.9556 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G14 compound treatment 1.722 1.6895 2.5484 1.0 0.96605 2.3775 1.455 1.4206 3.1004 4.634 0.9934 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G15 compound treatment 0.25 0.21752 0.4405 1.455 1.4211 2.8745 1.364 1.3296 3.0083 3.6507 0.8725 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G16 compound treatment 0.467 0.43452 0.8799 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 0.1281 0.1215 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G17 compound treatment 0.269 0.23652 0.4789 -0.1 -0.13395 -0.3296 0.231 0.19663 0.5221 0.3876 0.496 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G18 compound treatment 0.163 0.13052 0.2643 -0.324 -0.35795 -0.8809 0.171 0.13663 0.3628 -0.1466 -0.1482 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G19 compound treatment 2.111 2.0785 2.761 3.923 3.8891 4.0605 2.846 2.8116 4.0036 6.2499 0.9865 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G20 compound treatment -0.071 -0.10348 -0.2095 -0.182 -0.21595 -0.5315 -0.077 -0.11137 -0.2957 -0.5985 -0.9305 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G21 compound treatment 0.8 0.76752 1.5542 -0.033 -0.066946 -0.1648 -0.074 -0.10837 -0.2878 0.636 0.4002 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G22 compound treatment 0.2 0.16752 0.3392 0.462 0.42805 1.0535 0.143 0.10863 0.2884 0.9706 0.8486 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G23 mock treatment 0.188 0.15552 0.3149 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 0.1818 0.5341 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 G24 mock treatment 0.421 0.38852 0.7867 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.3533 0.4436 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H01 compound treatment 0.643 0.61052 1.2363 0.077 0.043054 0.106 0.182 0.14763 0.392 1.0012 0.7695 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H02 compound treatment -0.294 -0.32648 -0.6611 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -1.051 -0.8345 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H03 compound treatment 0.0 -0.032478 -0.0658 0.417 0.38305 0.9427 0.091 0.056626 0.1504 0.5931 0.6198 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H04 compound treatment -0.045 -0.077478 -0.1569 0.25 0.21605 0.5317 0.083 0.048626 0.1291 0.291 0.5111 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H05 compound treatment 2.588 2.5555 2.9643 1.818 1.7841 3.1644 2.375 2.3406 3.7732 5.7168 0.9946 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H06 compound treatment 2.231 2.1985 2.8172 1.818 1.7841 3.1644 2.583 2.5486 3.8816 5.6945 0.991 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H07 compound treatment 5.643 5.6105 3.6264 3.5 3.4661 3.941 4.75 4.7156 4.584 7.0156 0.9952 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H08 compound treatment -0.067 -0.099478 -0.2014 -0.333 -0.36695 -0.9031 -0.385 -0.41937 -1.1135 -1.2806 -0.8845 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H09 compound treatment -0.4 -0.43248 -0.8757 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.9898 -0.8538 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H10 compound treatment 1.696 1.6635 2.5322 0.4 0.36605 0.9009 0.765 0.73063 1.94 3.1021 0.9359 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H11 compound treatment 0.368 0.33552 0.6794 0.8 0.76605 1.8853 0.429 0.39463 1.0478 2.0857 0.9223 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H12 compound treatment -0.222 -0.25448 -0.5153 0.188 0.15405 0.3791 0.4 0.36563 0.9708 0.4819 0.4145 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H13 compound treatment 1.8 1.7675 2.5953 2.667 2.6331 3.636 2.4 2.3656 3.7869 5.784 0.9876 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H14 compound treatment 0.111 0.078522 0.159 0.5 0.46605 1.147 2.1 2.0656 3.6101 2.8383 0.7486 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H15 compound treatment 2.813 2.7805 3.0443 3.25 3.2161 3.8606 2.455 2.4206 3.8163 6.1899 0.9945 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H16 compound treatment -0.1 -0.13248 -0.2683 -0.187 -0.22095 -0.5438 0.0 -0.034374 -0.0913 -0.5215 -0.8505 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H17 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -1.231 -1.2654 -3.3599 -2.3183 -0.68 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H18 compound treatment 0.667 0.63452 1.2849 0.667 0.63305 1.558 0.769 0.73463 1.9506 2.7675 0.9857 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H19 compound treatment 0.125 0.092522 0.1874 -0.342 -0.37595 -0.9252 -0.1 -0.13437 -0.3568 -0.632 -0.6263 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H20 compound treatment 0.6 0.56752 1.1492 0.667 0.63305 1.558 0.846 0.81163 2.1551 2.8072 0.969 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H21 compound treatment -0.556 -0.58848 -1.1916 0.0 -0.033946 -0.0835 -0.125 -0.15937 -0.4232 -0.9805 -0.7737 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H22 compound treatment -0.333 -0.36548 -0.7401 0.8 0.76605 1.8853 0.067 0.032626 0.0866 0.7112 0.3508 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H23 mock treatment -0.2 -0.23248 -0.4708 0.214 0.18005 0.4431 0.143 0.10863 0.2884 0.1506 0.2127 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 H24 mock treatment 0.111 0.078522 0.159 0.167 0.13305 0.3275 0.6 0.56563 1.5019 1.148 0.7428 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I01 compound treatment 0.471 0.43852 0.888 0.3 0.26605 0.6548 -0.059 -0.093374 -0.2479 0.7476 0.6611 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I02 compound treatment -0.471 -0.50348 -1.0195 -0.2 -0.23395 -0.5758 -0.154 -0.18837 -0.5002 -1.2098 -0.9502 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I03 compound treatment -0.929 -0.96148 -1.9469 0.111 0.077054 0.1896 -0.727 -0.76137 -2.0216 -2.1818 -0.7756 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I04 compound treatment -0.05 -0.082478 -0.167 0.909 0.87505 2.1535 1.0 0.96563 2.564 2.6272 0.7837 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I05 compound treatment -0.148 -0.18048 -0.3655 0.2 0.16605 0.4087 0.214 0.17963 0.477 0.3003 0.4133 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I06 compound treatment 1.0 0.96752 1.9592 0.7 0.66605 1.6392 0.615 0.58063 1.5417 2.9676 0.9946 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I07 compound treatment 0.143 0.11052 0.2238 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.2869 0.6561 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I08 compound treatment -0.625 -0.65748 -1.3313 -0.7 -0.73395 -1.8063 -0.75 -0.78437 -2.0827 -3.014 -0.9845 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I09 compound treatment 0.077 0.044522 0.0902 0.636 0.60205 1.4817 0.733 0.69863 1.855 1.9785 0.8328 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I10 compound treatment 1.267 1.2345 2.2171 1.167 1.1331 2.5822 1.75 1.7156 3.3604 4.7109 0.985 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I11 compound treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.2141 0.5694 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I12 compound treatment 0.25 0.21752 0.4405 0.364 0.33005 0.8123 0.364 0.32963 0.8752 1.2286 0.9653 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I13 compound treatment -0.222 -0.25448 -0.5153 -0.56 -0.59395 -1.4617 0.143 0.10863 0.2884 -0.9749 -0.6184 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I14 compound treatment 0.278 0.24552 0.4972 -0.333 -0.36695 -0.9031 -0.267 -0.30137 -0.8002 -0.6964 -0.5336 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I15 compound treatment 0.538 0.50552 1.0236 0.25 0.21605 0.5317 0.364 0.32963 0.8752 1.4033 0.9692 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I16 compound treatment 2.605 2.5725 2.9706 7.2 7.1661 4.6087 6.455 6.4206 4.8772 7.1918 0.98 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I17 compound treatment 0.606 0.57352 1.1613 1.5 1.4661 2.9146 2.0 1.9656 3.5441 4.3994 0.9295 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I18 compound treatment 0.455 0.42252 0.8556 0.364 0.33005 0.8123 0.615 0.58063 1.5417 1.853 0.9545 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I19 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.526 0.49163 1.3054 2.9988 0.9852 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I20 compound treatment 0.067 0.034522 0.0699 -0.1 -0.13395 -0.3296 -0.095 -0.12937 -0.3435 -0.3483 -0.7238 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I21 compound treatment 0.75 0.71752 1.4529 1.273 1.2391 2.6976 0.429 0.39463 1.0478 3.0013 0.9268 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I22 compound treatment 0.063 0.030522 0.0618 0.182 0.14805 0.3644 0.357 0.32263 0.8567 0.7406 0.7938 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I23 mock treatment 0.083 0.050522 0.1023 -0.1 -0.13395 -0.3296 0.308 0.27363 0.7265 0.2882 0.3583 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 I24 mock treatment 0.25 0.21752 0.4405 0.273 0.23905 0.5883 0.167 0.13263 0.3522 0.7973 0.9783 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J01 compound treatment -0.2 -0.23248 -0.4708 -0.333 -0.36695 -0.9031 0.0 -0.034374 -0.0913 -0.8459 -0.8273 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J02 compound treatment 1.6 1.5675 2.4699 1.75 1.7161 3.1154 2.273 2.2386 3.7156 5.3699 0.9868 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J03 compound treatment -0.2 -0.23248 -0.4708 0.417 0.38305 0.9427 0.5 0.46563 1.2364 0.9863 0.6072 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J04 compound treatment 2.381 2.3485 2.8824 1.5 1.4661 2.9146 1.917 1.8826 3.4862 5.3596 0.996 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J05 compound treatment -0.027 -0.059478 -0.1204 0.727 0.69305 1.7056 0.333 0.29863 0.7929 1.373 0.7285 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J06 compound treatment 2.737 2.7045 3.0182 2.077 2.0431 3.333 2.429 2.3946 3.8025 5.8622 0.9955 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J07 compound treatment 1.84 1.8075 2.6184 2.857 2.8231 3.7158 1.15 1.1156 2.7638 5.2528 0.9874 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J08 compound treatment 0.727 0.69452 1.4064 -0.095 -0.12895 -0.3173 0.231 0.19663 0.5221 0.9302 0.6066 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J09 compound treatment 0.267 0.23452 0.4749 0.333 0.29905 0.736 0.714 0.67963 1.8046 1.741 0.8679 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J10 compound treatment 0.87 0.83752 1.6959 2.077 2.0431 3.333 3.125 3.0906 4.1178 5.2809 0.9494 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J11 compound treatment 0.5 0.46752 0.9467 0.071 0.037054 0.0912 0.118 0.083626 0.222 0.7274 0.7448 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J12 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1878 -0.5689 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J13 compound treatment 2.222 2.1895 2.8131 2.417 2.3831 3.5191 2.923 2.8886 4.0366 5.9864 0.9896 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J14 compound treatment -0.111 -0.14348 -0.2905 -0.462 -0.49595 -1.2205 -0.273 -0.30737 -0.8162 -1.3436 -0.8977 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J15 compound treatment -0.182 -0.21448 -0.4343 0.182 0.14805 0.3644 -0.333 -0.36737 -0.9755 -0.6036 -0.535 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J16 compound treatment -0.792 -0.82448 -1.6695 -0.182 -0.21595 -0.5315 -0.667 -0.70137 -1.8623 -2.3459 -0.9175 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J17 compound treatment -0.548 -0.58048 -1.1754 -1.091 -1.1249 -2.7685 -1.062 -1.0964 -2.9111 -3.9578 -0.9455 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J18 compound treatment 0.818 0.78552 1.5906 0.667 0.63305 1.558 0.0 -0.034374 -0.0913 1.7651 0.7921 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J19 compound treatment 2.333 2.3005 2.8621 2.667 2.6331 3.636 2.0 1.9656 3.5441 5.7978 0.9947 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J20 compound treatment 0.429 0.39652 0.8029 0.714 0.68005 1.6736 0.385 0.35063 0.931 1.9674 0.9474 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J21 compound treatment -0.643 -0.67548 -1.3678 -0.385 -0.41895 -1.031 -0.2 -0.23437 -0.6223 -1.7443 -0.9571 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J22 compound treatment -0.529 -0.56148 -1.137 0.385 0.35105 0.864 0.529 0.49463 1.3134 0.6007 0.3096 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J23 mock treatment 0.0 -0.032478 -0.0658 0.385 0.35105 0.864 -0.062 -0.096374 -0.2559 0.3131 0.3466 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 J24 mock treatment -0.294 -0.32648 -0.6611 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.6099 -0.829 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K01 compound treatment 0.545 0.51252 1.0378 0.462 0.42805 1.0535 0.231 0.19663 0.5221 1.5088 0.9621 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K02 compound treatment 1.111 1.0785 2.0737 1.455 1.4211 2.8745 1.727 1.6926 3.3419 4.7863 0.9825 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K03 compound treatment 0.438 0.40552 0.8212 0.727 0.69305 1.7056 0.818 0.78363 2.0807 2.6601 0.9457 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K04 compound treatment 2.067 2.0345 2.7394 2.1 2.0661 3.3467 2.636 2.6016 3.9075 5.7698 0.9899 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K05 compound treatment 0.643 0.61052 1.2363 0.333 0.29905 0.736 0.4 0.36563 0.9708 1.6992 0.979 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K06 compound treatment -0.262 -0.29448 -0.5963 -0.417 -0.45095 -1.1098 -0.231 -0.26537 -0.7046 -1.3918 -0.9642 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K07 compound treatment 1.125 1.0925 2.0873 2.846 2.8121 3.7114 2.308 2.2736 3.7357 5.5047 0.9718 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K08 compound treatment 0.143 0.11052 0.2238 0.455 0.42105 1.0362 0.538 0.50363 1.3372 1.4995 0.8787 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K09 compound treatment -0.222 -0.25448 -0.5153 -0.067 -0.10095 -0.2484 -0.05 -0.084374 -0.224 -0.5703 -0.9283 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K10 compound treatment 1.357 1.3245 2.2918 0.333 0.29905 0.736 2.231 2.1966 3.6909 3.8791 0.8803 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K11 compound treatment -0.133 -0.16548 -0.3351 -0.308 -0.34195 -0.8415 -0.154 -0.18837 -0.5002 -0.9681 -0.9356 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K12 compound treatment 1.556 1.5235 2.44 2.615 2.5811 3.6129 2.5 2.4656 3.8398 5.7115 0.9831 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K13 compound treatment 0.105 0.072522 0.1469 -0.231 -0.26495 -0.652 -0.167 -0.20137 -0.5347 -0.6004 -0.7014 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K14 compound treatment 1.222 1.1895 2.1776 0.8 0.76605 1.8853 1.091 1.0566 2.6884 3.8979 0.9893 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K15 compound treatment 0.563 0.53052 1.0743 0.273 0.23905 0.5883 0.455 0.42063 1.1169 1.6047 0.9681 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K16 compound treatment -0.4 -0.43248 -0.8757 -0.2 -0.23395 -0.5758 -0.182 -0.21637 -0.5745 -1.1697 -0.9787 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K17 compound treatment 0.083 0.050522 0.1023 0.077 0.043054 0.106 0.059 0.024626 0.0654 0.158 0.9804 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K18 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.385 0.35063 0.931 0.2713 0.2691 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K19 compound treatment 0.9 0.86752 1.7567 2.615 2.5811 3.6129 3.154 3.1196 4.1289 5.4839 0.9519 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K20 compound treatment 1.8 1.7675 2.5953 1.818 1.7841 3.1644 1.615 1.5806 3.248 5.2006 0.9954 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K21 compound treatment 0.133 0.10052 0.2036 0.364 0.33005 0.8123 0.267 0.23263 0.6177 0.9431 0.9063 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K22 compound treatment 0.4 0.36752 0.7442 0.154 0.12005 0.2955 1.692 1.6576 3.3133 2.5132 0.7373 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K23 mock treatment 0.412 0.37952 0.7685 0.143 0.10905 0.2684 0.286 0.25163 0.6681 0.9844 0.9348 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 K24 mock treatment 0.188 0.15552 0.3149 -0.071 -0.10495 -0.2583 0.083 0.048626 0.1291 0.1072 0.251 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L01 compound treatment 0.412 0.37952 0.7685 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.4607 0.5882 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L02 compound treatment 3.765 3.7325 3.3073 2.583 2.5491 3.5983 2.455 2.4206 3.8163 6.1903 0.9983 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L03 compound treatment 0.0 -0.032478 -0.0658 0.417 0.38305 0.9427 0.4 0.36563 0.9708 1.0668 0.7874 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L04 compound treatment 0.591 0.55852 1.131 1.214 1.1801 2.6346 1.538 1.5036 3.1791 4.0095 0.9366 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L05 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 0.417 0.38263 1.016 1.1469 0.7895 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L06 compound treatment -0.4 -0.43248 -0.8757 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.7358 -0.789 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L07 compound treatment 0.735 0.70252 1.4226 1.122 1.0881 2.5299 0.591 0.55663 1.478 3.1353 0.9626 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L08 compound treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0559 -0.3821 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L09 compound treatment -0.8 -0.83248 -1.6857 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 -1.1694 -0.6853 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L10 compound treatment 3.563 3.5305 3.2596 2.813 2.7791 3.698 3.692 3.6576 4.3125 6.5068 0.9935 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L11 compound treatment 0.563 0.53052 1.0743 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 1.2297 0.7812 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L12 compound treatment 0.048 0.015522 0.0314 -0.72 -0.75395 -1.8555 1.353 1.3186 2.9967 0.677 0.1921 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L13 compound treatment 0.667 0.63452 1.2849 0.077 0.043054 0.106 0.4 0.36563 0.9708 1.3635 0.8449 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L14 compound treatment 0.143 0.11052 0.2238 0.091 0.057054 0.1404 0.455 0.42063 1.1169 0.8551 0.7451 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L15 compound treatment 0.6 0.56752 1.1492 0.0 -0.033946 -0.0835 0.1 0.065626 0.1743 0.7159 0.6143 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L16 compound treatment 0.0 -0.032478 -0.0658 -0.417 -0.45095 -1.1098 -0.455 -0.48937 -1.2994 -1.4289 -0.8356 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L17 compound treatment -0.062 -0.094478 -0.1913 0.25 0.21605 0.5317 -0.083 -0.11737 -0.3117 0.0166 0.0257 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L18 compound treatment 0.769 0.73652 1.4914 0.818 0.78405 1.9296 0.833 0.79863 2.1205 3.1994 0.99 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L19 compound treatment -0.125 -0.15748 -0.3189 -0.353 -0.38695 -0.9523 -0.2 -0.23437 -0.6223 -1.0932 -0.9253 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L20 compound treatment 0.933 0.90052 1.8235 0.5 0.46605 1.147 0.375 0.34063 0.9044 2.2372 0.9575 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L21 compound treatment -0.368 -0.40048 -0.8109 -0.143 -0.17695 -0.4355 -0.071 -0.10537 -0.2798 -0.8812 -0.9159 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L22 compound treatment 3.722 3.6895 3.2975 3.857 3.8231 4.043 3.385 3.3506 4.2126 6.6702 0.9947 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L23 mock treatment -0.524 -0.55648 -1.1268 0.067 0.033054 0.0813 -0.067 -0.10137 -0.2692 -0.759 -0.6535 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 L24 mock treatment 0.25 0.21752 0.4405 -0.111 -0.14495 -0.3567 0.238 0.20363 0.5407 0.3605 0.4602 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M01 compound treatment 0.588 0.55552 1.1249 0.5 0.46605 1.147 0.063 0.028626 0.076 1.3555 0.8428 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M02 compound treatment 0.5 0.46752 0.9467 1.75 1.7161 3.1154 0.714 0.67963 1.8046 3.3871 0.9099 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M03 compound treatment -0.308 -0.34048 -0.6894 -0.556 -0.58995 -1.4519 -0.077 -0.11137 -0.2957 -1.407 -0.861 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M04 compound treatment 1.538 1.5055 2.4275 4.333 4.2991 4.1604 3.182 3.1476 4.1395 6.1934 0.9752 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M05 compound treatment -1.043 -1.0755 -2.1778 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -1.4671 -0.6677 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M06 compound treatment 2.0 1.9675 2.7054 1.727 1.6931 3.0983 1.923 1.8886 3.4905 5.366 0.9947 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M07 compound treatment 0.15 0.11752 0.238 0.182 0.14805 0.3644 -0.071 -0.10537 -0.2798 0.1862 0.3599 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M08 compound treatment 1.444 1.4115 2.3593 0.636 0.60205 1.4817 1.095 1.0606 2.6936 3.7728 0.9736 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M09 compound treatment 1.091 1.0585 2.0539 0.364 0.33005 0.8123 1.143 1.1086 2.7551 3.2454 0.9191 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M10 compound treatment 0.2 0.16752 0.3392 0.455 0.42105 1.0362 0.533 0.49863 1.324 1.5585 0.9087 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M11 compound treatment 0.308 0.27552 0.5579 0.333 0.29905 0.736 0.167 0.13263 0.3522 0.9503 0.9615 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M12 compound treatment 0.077 0.044522 0.0902 0.182 0.14805 0.3644 0.333 0.29863 0.7929 0.7202 0.821 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M13 compound treatment 0.294 0.26152 0.5296 0.308 0.27405 0.6745 0.059 0.024626 0.0654 0.7329 0.8522 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M14 compound treatment 0.125 0.092522 0.1874 0.2 0.16605 0.4087 1.067 1.0326 2.6566 1.8779 0.697 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M15 compound treatment 0.05 0.017522 0.0355 0.167 0.13305 0.3275 -0.143 -0.17737 -0.471 -0.0624 -0.1085 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M16 compound treatment 0.205 0.17252 0.3493 0.909 0.87505 2.1535 2.25 2.2156 3.7021 3.5825 0.8337 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M17 compound treatment -0.72 -0.75248 -1.5237 2.3 2.2661 3.4589 1.143 1.1086 2.7551 2.7079 0.579 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M18 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1282 -0.35 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M19 compound treatment 2.136 2.1035 2.773 2.4 2.3661 3.5105 2.923 2.8886 4.0366 5.9583 0.9888 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M20 compound treatment 0.25 0.21752 0.4405 -0.2 -0.23395 -0.5758 0.214 0.17963 0.477 0.1973 0.2273 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M21 compound treatment 0.071 0.038522 0.078 -0.5 -0.53395 -1.3141 -0.059 -0.093374 -0.2479 -0.8568 -0.6396 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M22 compound treatment -0.929 -0.96148 -1.9469 -0.818 -0.85195 -2.0967 -0.929 -0.96337 -2.558 -3.8114 -0.9931 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M23 mock treatment -0.077 -0.10948 -0.2217 -0.2 -0.23395 -0.5758 0.308 0.27363 0.7265 -0.0409 -0.0429 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 M24 mock treatment 0.077 0.044522 0.0902 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.339 0.563 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N01 compound treatment 0.882 0.84952 1.7202 0.667 0.63305 1.558 0.357 0.32263 0.8567 2.3873 0.965 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N02 compound treatment 0.563 0.53052 1.0743 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.938 0.9996 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N03 compound treatment 0.353 0.32052 0.649 -0.125 -0.15895 -0.3912 -0.286 -0.32037 -0.8507 -0.3423 -0.3004 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N04 compound treatment 1.0 0.96752 1.9592 0.571 0.53705 1.3217 1.417 1.3826 3.0627 3.6625 0.9467 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N05 compound treatment 0.902 0.86952 1.7607 2.8 2.7661 3.6926 1.071 1.0366 2.6619 4.6853 0.96 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N06 compound treatment 0.458 0.42552 0.8617 0.8 0.76605 1.8853 0.75 0.71563 1.9002 2.683 0.9541 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N07 compound treatment 1.389 1.3565 2.3172 0.909 0.87505 2.1535 0.615 0.58063 1.5417 3.4713 0.9864 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N08 compound treatment -1.556 -1.5885 -3.2166 -1.538 -1.5719 -3.8686 -1.769 -1.8034 -4.7884 -6.8552 -0.987 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N09 compound treatment -0.333 -0.36548 -0.7401 0.125 0.091054 0.2241 -0.2 -0.23437 -0.6223 -0.6572 -0.6621 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N10 compound treatment 0.211 0.17852 0.3615 1.533 1.4991 2.9431 2.4 2.3656 3.7869 4.0943 0.8513 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N11 compound treatment 0.0 -0.032478 -0.0658 -0.286 -0.31995 -0.7874 0.143 0.10863 0.2884 -0.3261 -0.3876 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N12 compound treatment 0.154 0.12152 0.2461 -0.077 -0.11095 -0.273 0.083 0.048626 0.1291 0.059 0.1514 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N13 compound treatment 0.118 0.085522 0.1732 -0.182 -0.21595 -0.5315 -0.267 -0.30137 -0.8002 -0.6689 -0.6852 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N14 compound treatment -1.529 -1.5615 -3.1619 -1.25 -1.2839 -3.1598 -1.154 -1.1884 -3.1554 -5.4716 -1.0 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N15 compound treatment 1.467 1.4345 2.3764 0.867 0.83305 2.0502 1.833 1.7986 3.4246 4.5329 0.9758 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N16 compound treatment 0.421 0.38852 0.7867 -0.357 -0.39095 -0.9621 0.364 0.32963 0.8752 0.404 0.2658 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N17 compound treatment 0.881 0.84852 1.7182 0.7 0.66605 1.6392 0.357 0.32263 0.8567 2.433 0.9638 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N18 compound treatment 0.88 0.84752 1.7162 1.133 1.0991 2.5429 1.688 1.6536 3.31 4.37 0.9683 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N19 compound treatment 3.063 3.0305 3.1238 3.0 2.9661 3.7714 3.0 2.9656 4.0684 6.3299 0.9942 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N20 compound treatment 0.286 0.25352 0.5134 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 0.3844 0.6679 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N21 compound treatment -0.75 -0.78248 -1.5845 -0.647 -0.68095 -1.6758 -0.727 -0.76137 -2.0216 -3.0495 -0.9943 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N22 compound treatment 0.118 0.085522 0.1732 -0.4 -0.43395 -1.068 -0.333 -0.36737 -0.9755 -1.0798 -0.7412 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N23 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.308 0.27363 0.7265 0.5342 0.7213 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 N24 mock treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0977 0.5445 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O01 compound treatment 0.438 0.40552 0.8212 0.455 0.42105 1.0362 0.417 0.38263 1.016 1.6589 0.9949 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O02 compound treatment 0.105 0.072522 0.1469 -0.091 -0.12495 -0.3075 0.182 0.14763 0.392 0.1336 0.2572 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O03 compound treatment -0.091 -0.12348 -0.25 0.0 -0.033946 -0.0835 0.267 0.23263 0.6177 0.164 0.2442 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O04 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.545 0.51063 1.3558 0.6183 0.4502 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O05 compound treatment 0.481 0.44852 0.9082 0.25 0.21605 0.5317 0.063 0.028626 0.076 0.8752 0.8295 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O06 compound treatment 0.158 0.12552 0.2542 0.467 0.43305 1.0658 0.923 0.88863 2.3595 2.1243 0.8166 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O07 compound treatment 0.318 0.28552 0.5782 0.2 0.16605 0.4087 -0.214 -0.24837 -0.6595 0.189 0.1953 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O08 compound treatment 0.467 0.43452 0.8799 0.583 0.54905 1.3512 0.643 0.60863 1.616 2.2212 0.973 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O09 compound treatment 2.929 2.8965 3.0823 1.5 1.4661 2.9146 2.214 2.1796 3.6807 5.5874 0.9948 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O10 compound treatment 1.0 0.96752 1.9592 0.417 0.38305 0.9427 1.857 1.8226 3.4425 3.663 0.8996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O11 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.5225 -0.8491 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O12 compound treatment 0.714 0.68152 1.38 1.667 1.6331 3.0525 1.077 1.0426 2.6699 4.1006 0.9572 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O13 compound treatment -0.316 -0.34848 -0.7056 0.071 0.037054 0.0912 -0.231 -0.26537 -0.7046 -0.7616 -0.7605 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O14 compound treatment -0.182 -0.21448 -0.4343 -0.167 -0.20095 -0.4945 -0.083 -0.11737 -0.3117 -0.7162 -0.9835 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O15 compound treatment -1.091 -1.1235 -2.275 -0.875 -0.90895 -2.237 -0.5 -0.53437 -1.4189 -3.4242 -0.9806 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O16 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.3987 0.7394 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O17 compound treatment -0.361 -0.39348 -0.7968 -0.769 -0.80295 -1.9761 -0.588 -0.62237 -1.6526 -2.555 -0.9476 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O18 compound treatment 0.2 0.16752 0.3392 -0.333 -0.36695 -0.9031 0.462 0.42763 1.1355 0.33 0.2215 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O19 compound treatment 1.278 1.2455 2.2265 0.294 0.26005 0.64 1.063 1.0286 2.6512 3.1856 0.9048 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O20 compound treatment 1.143 1.1105 2.1047 0.833 0.79905 1.9665 1.154 1.1196 2.7688 3.9491 0.9884 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O21 compound treatment 1.067 1.0345 2.0296 1.0 0.96605 2.3775 1.143 1.1086 2.7551 4.1351 0.9924 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O22 compound treatment -0.267 -0.29948 -0.6064 -0.091 -0.12495 -0.3075 -0.071 -0.10537 -0.2798 -0.6892 -0.9374 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O23 mock treatment 0.167 0.13452 0.2724 -0.267 -0.30095 -0.7406 0.286 0.25163 0.6681 0.1154 0.1116 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 O24 mock treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.143 0.10863 0.2884 0.3176 0.7197 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P01 compound treatment 0.95 0.91752 1.8579 0.714 0.68005 1.6736 0.8 0.76563 2.0329 3.2127 0.9969 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P02 compound treatment 1.133 1.1005 2.0951 1.083 1.0491 2.483 1.0 0.96563 2.564 4.1235 0.9963 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P03 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.25 0.21563 0.5725 -0.1109 -0.1224 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P04 compound treatment 0.409 0.37652 0.7624 0.364 0.33005 0.8123 0.455 0.42063 1.1169 1.554 0.9851 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P05 compound treatment 1.133 1.1005 2.0951 1.727 1.6931 3.0983 1.0 0.96563 2.564 4.4787 0.9877 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P06 compound treatment 0.2 0.16752 0.3392 0.545 0.51105 1.2577 0.462 0.42763 1.1355 1.5776 0.9129 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P07 compound treatment 0.179 0.14652 0.2967 1.333 1.2991 2.7587 -0.724 -0.75837 -2.0137 0.6015 0.1754 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P08 compound treatment 12.294 12.262 4.0971 17.0 16.966 5.1617 5.976 5.9416 4.8073 8.1211 0.9956 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P09 compound treatment -0.368 -0.40048 -0.8109 0.214 0.18005 0.4431 -0.143 -0.17737 -0.471 -0.4843 -0.4669 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P10 compound treatment 1.667 1.6345 2.5138 2.667 2.6331 3.636 2.357 2.3226 3.7633 5.7233 0.9859 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P11 compound treatment 0.5 0.46752 0.9467 0.75 0.71605 1.7622 0.538 0.50363 1.3372 2.3361 0.9708 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P12 compound treatment 0.438 0.40552 0.8212 0.435 0.40105 0.987 0.235 0.20063 0.5327 1.3515 0.9723 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P13 compound treatment 2.263 2.2305 2.8315 1.071 1.0371 2.4682 1.167 1.1326 2.7849 4.6677 0.9982 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P14 compound treatment 0.059 0.026522 0.0537 0.267 0.23305 0.5736 0.545 0.51063 1.3558 1.1449 0.7772 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P15 compound treatment 0.1 0.067522 0.1367 1.111 1.0771 2.5169 0.077 0.042626 0.1132 1.5974 0.6331 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P16 compound treatment -0.864 -0.89648 -1.8153 -1.091 -1.1249 -2.7685 -1.182 -1.2164 -3.2298 -4.5112 -0.9754 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P17 compound treatment 0.25 0.21752 0.4405 0.3 0.26605 0.6548 0.455 0.42063 1.1169 1.2772 0.9339 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P18 compound treatment 0.292 0.25952 0.5255 0.455 0.42105 1.0362 0.538 0.50363 1.3372 1.6737 0.9448 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P19 compound treatment -0.138 -0.17048 -0.3452 2.409 2.3751 3.5151 -0.222 -0.25637 -0.6807 1.4371 0.3995 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P20 compound treatment 3.444 3.4115 3.2297 3.154 3.1201 3.8275 2.532 2.4976 3.8561 6.3008 0.9969 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P21 compound treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0563 0.1883 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P22 compound treatment 0.864 0.83152 1.6838 1.353 1.3191 2.7784 1.333 1.2986 2.9754 4.2941 0.9747 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.0301 -0.2086 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2066 P24 mock treatment -0.059 -0.091478 -0.1852 -0.389 -0.42295 -1.0409 -0.333 -0.36737 -0.9755 -1.2711 -0.8836 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A01 compound treatment 0.4 0.36752 0.7442 0.5 0.46605 1.147 0.133 0.098626 0.2619 1.2431 0.8929 1609023 TimTec1_001409 COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A02 compound treatment 1.333 1.3005 2.2724 1.0 0.96605 2.3775 0.438 0.40363 1.0717 3.3034 0.955 3210400 TimTec1_001410 CCN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A03 compound treatment -0.708 -0.74048 -1.4994 -0.667 -0.70095 -1.7251 -0.625 -0.65937 -1.7508 -2.8725 -0.9977 3210401 TimTec1_001411 OCC1OC(C(O)C1O)N2C3CCNC(=O)C3N=C2N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A04 compound treatment 0.205 0.17252 0.3493 1.25 1.2161 2.6734 1.0 0.96563 2.564 3.2255 0.8669 1501937 TimTec1_001412 O=C(Nc1cccc(c1)N2CCCC2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A05 compound treatment -0.745 -0.77748 -1.5743 0.4 0.36605 0.9009 0.5 0.46563 1.2364 0.325 0.148 1302244 TimTec1_001413 CS(=O)(=O)N(Cc1ccccc1)c2ccccc2C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A06 compound treatment -0.125 -0.15748 -0.3189 -0.727 -0.76095 -1.8727 -0.846 -0.88037 -2.3376 -2.6149 -0.8681 3082998 TimTec1_001414 Nc1nc(SCc2ccccc2)n(n1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A07 compound treatment 0.19 0.15752 0.319 0.273 0.23905 0.5883 0.231 0.19663 0.5221 0.8253 0.9723 1224047 TimTec1_001415 COc1ccccc1c2nn(CNc3ccccc3)c(=S)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A08 compound treatment 1.286 1.2535 2.2333 0.111 0.077054 0.1896 0.571 0.53663 1.4249 2.2215 0.8364 3083000 TimTec1_001416 CCOC(=O)c1sc(SC)nc1N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A09 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 -0.579 -0.61337 -1.6287 -0.5534 -0.3094 1232083 TimTec1_001417 Brc1ccc2C(=O)N(C(c3ccccc3)c4ccccc4)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A10 compound treatment 0.929 0.89652 1.8154 0.667 0.63305 1.558 1.357 1.3226 3.0009 3.6802 0.9589 1258394 TimTec1_001418 CCN(CC)C(=O)c1c[nH]c2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A11 compound treatment 5.538 5.5055 3.6128 4.273 4.2391 4.1466 7.0 6.9656 4.9481 7.3367 0.9917 1352649 TimTec1_001419 C(N1CCCN(Cc2ccccc2)C1c3ccncc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A12 compound treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.273 0.23863 0.6336 0.4217 0.6414 1285436 TimTec1_001420 Brc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A13 compound treatment -0.235 -0.26748 -0.5416 -0.167 -0.20095 -0.4945 -0.067 -0.10137 -0.2692 -0.7536 -0.9646 3210402 TimTec1_001421 COc1cc(cc(OC)c1OC)C/2=NOC(=O)\C2=C/c3ccc(Cl)cc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A14 compound treatment 1.0 0.96752 1.9592 0.364 0.33005 0.8123 0.357 0.32263 0.8567 2.0947 0.9158 3083004 TimTec1_001422 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccnc4)C(=O)CC(C)(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A15 compound treatment 0.105 0.072522 0.1469 0.364 0.33005 0.8123 -0.067 -0.10137 -0.2692 0.3983 0.4588 3210403 TimTec1_001423 CSc1sc(C)cc1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A16 compound treatment 0.184 0.15152 0.3068 1.364 1.3301 2.7892 1.364 1.3296 3.0083 3.5243 0.8567 1473282 TimTec1_001424 N=c1[nH]c(cs1)c2ccc3OCCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A17 compound treatment -1.304 -1.3365 -2.7063 -1.0 -1.0339 -2.5446 -1.714 -1.7484 -4.6424 -5.7119 -0.9607 1291516 TimTec1_001425 Nc1nonc1NC(=O)CSc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A18 compound treatment 0.286 0.25352 0.5134 0.182 0.14805 0.3644 0.714 0.67963 1.8046 1.5486 0.8103 1069221 TimTec1_001426 CSc1nnnn1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A19 compound treatment 1.158 1.1255 2.1189 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.9583 0.9987 1502089 TimTec1_001427 COc1ccc(cc1)C2C3CCC=C3C(=C(N)C2(C#N)C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A20 compound treatment -0.071 -0.10348 -0.2095 0.4 0.36605 0.9009 -0.04 -0.074374 -0.1975 0.2851 0.3015 1057528 TimTec1_001428 CC(=O)Oc1cccc2ccc(O)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A21 compound treatment 0.273 0.24052 0.487 0.182 0.14805 0.3644 0.6 0.56563 1.5019 1.3587 0.8385 3210521 TimTec1_001429 Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A22 compound treatment 0.533 0.50052 1.0135 0.154 0.12005 0.2955 0.4 0.36563 0.9708 1.3162 0.9177 1551108 TimTec1_001430 CCOC(=O)C1CCN(CC1)C(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A23 mock treatment -0.385 -0.41748 -0.8454 0.364 0.33005 0.8123 0.067 0.032626 0.0866 0.0309 0.0263 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 A24 mock treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 -0.182 -0.21637 -0.5745 -0.1337 -0.1889 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B01 compound treatment 0.059 0.026522 0.0537 -0.091 -0.12495 -0.3075 -0.143 -0.17737 -0.471 -0.4184 -0.7406 1318272 TimTec1_001431 COc1ccc2nc(sc2c1)C(=O)N3CCN(C)CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B02 compound treatment 0.579 0.54652 1.1067 0.167 0.13305 0.3275 0.524 0.48963 1.3001 1.5786 0.9081 1256461 TimTec1_001432 OC(=O)c1ccc(Nc2nnc(c3ccccc3)c(n2)c4ccccc4)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B03 compound treatment 0.067 0.034522 0.0699 0.154 0.12005 0.2955 -0.167 -0.20137 -0.5347 -0.0978 -0.159 3083011 TimTec1_001433 FC(F)(F)c1cccc(c1)c2ccc(/C=C(\C#N)/c3ccccc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B04 compound treatment 0.056 0.023522 0.0476 -0.091 -0.12495 -0.3075 0.091 0.056626 0.1504 -0.0632 -0.183 3210522 TimTec1_001434 C(C1COC(=N1)C2=N[C@@H](Cc3ccccc3)CO2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B05 compound treatment 1.333 1.3005 2.2724 2.6 2.5661 3.6061 1.0 0.96563 2.564 4.8743 0.9799 3083012 TimTec1_001435 Cc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B06 compound treatment 1.138 1.1055 2.0999 1.033 0.99905 2.4204 3.231 3.1966 4.1577 5.0102 0.9545 3210523 TimTec1_001436 C/C(=N\O)/c1ccc2OCCOCCOCCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B07 compound treatment 0.85 0.81752 1.6554 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.6907 0.9878 1208416 TimTec1_001437 O=C1N(CSc2nc3ccccc3s2)c4cccc5cccc1c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B08 compound treatment 1.714 1.6815 2.5434 1.65 1.6161 3.0392 1.5 1.4656 3.1436 5.0381 0.996 3210524 TimTec1_001438 C[C@@H]1[C@@H]2CCC3[C@@](C)(CC(=O)O)CCC[C@]3(C)C2Cc4occc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B09 compound treatment -0.565 -0.59748 -1.2098 -0.437 -0.47095 -1.159 -0.35 -0.38437 -1.0206 -1.9569 -0.9975 1668666 TimTec1_001439 C(SCc1ccccc1)c2cn3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B10 compound treatment -0.25 -0.28248 -0.572 -0.308 -0.34195 -0.8415 -0.235 -0.26937 -0.7153 -1.2291 -0.9882 3210525 TimTec1_001440 ONC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B11 compound treatment 1.929 1.8965 2.6678 0.857 0.82305 2.0256 2.154 2.1196 3.6441 4.8137 0.9725 3083091 TimTec1_001441 CCCOc1ccc(/C=C/C(=O)Nc2nnc[nH]2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B12 compound treatment -0.222 -0.25448 -0.5153 -0.4 -0.43395 -1.068 -0.083 -0.11737 -0.3117 -1.094 -0.8923 1621908 TimTec1_001442 NS(=O)(=O)c1nn2cc(nc2s1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B13 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.357 -0.39137 -1.0392 -0.7552 -0.7132 1239473 TimTec1_001443 Clc1c(NCc2ccccc2)cn[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B14 compound treatment 0.75 0.71752 1.4529 1.364 1.3301 2.7892 0.412 0.37763 1.0027 3.0281 0.9174 3210526 TimTec1_001444 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B15 compound treatment 0.313 0.28052 0.568 -0.267 -0.30095 -0.7406 0.167 0.13263 0.3522 0.1037 0.1039 3210527 TimTec1_001445 Brc1cc(c2coc3ccccc3c2=O)c4OCOCc4c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B16 compound treatment 0.263 0.23052 0.4668 -0.417 -0.45095 -1.1098 0.2 0.16563 0.4398 -0.1173 -0.0915 3083094 TimTec1_001446 COc1cc(SC#N)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B17 compound treatment 1.293 1.2605 2.2392 1.6 1.5661 2.9991 1.308 1.2736 2.9483 4.7266 0.992 1121522 TimTec1_001447 COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B18 compound treatment 0.126 0.093522 0.1894 1.258 1.2241 2.6819 3.462 3.4276 4.2388 4.105 0.8178 3210528 TimTec1_001448 CNC(=S)Nc1ccc(OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B19 compound treatment 0.211 0.17852 0.3615 0.583 0.54905 1.3512 0.571 0.53663 1.4249 1.8115 0.9072 1022826 TimTec1_001449 O=C(Nc1ccccc1)Oc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B20 compound treatment 0.154 0.12152 0.2461 -0.133 -0.16695 -0.4109 0.154 0.11963 0.3176 0.0882 0.1536 3083097 TimTec1_001450 CC1CCCCN1C(=O)c2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B21 compound treatment -1.286 -1.3185 -2.6698 -0.714 -0.74795 -1.8407 -1.143 -1.1774 -3.1262 -4.4091 -0.9788 3210529 TimTec1_001451 O=C(NCc1ccco1)c2ccccc2N(Cc3ccccc3)S(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B22 compound treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 0.588 0.55363 1.47 1.1143 0.7362 1271782 TimTec1_001452 CC(=O)Oc1ccc2c(NC3(OC(=O)C)C(=O)c4ccccc4C23OC(=O)C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B23 mock treatment -0.067 -0.099478 -0.2014 -0.187 -0.22095 -0.5438 -0.375 -0.40937 -1.087 -1.0578 -0.8586 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 B24 mock treatment 0.133 0.10052 0.2036 0.4 0.36605 0.9009 -0.167 -0.20137 -0.5347 0.3289 0.3082 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C01 compound treatment 3.652 3.6195 3.2811 2.286 2.2521 3.4515 2.786 2.7516 3.9771 6.1832 0.9966 1645231 TimTec1_001453 CCn1cnc2c(=O)[nH][nH]c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C02 compound treatment -0.389 -0.42148 -0.8535 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -1.1062 -0.9372 2086755 TimTec1_001454 CCOC(=O)N1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C03 compound treatment 0.053 0.020522 0.0416 -0.143 -0.17695 -0.4355 0.071 0.036626 0.0973 -0.1713 -0.3822 1308938 TimTec1_001455 CCc1cc2c(=O)c(coc2cc1OC(C)C(=O)O)c3csc(C)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C04 compound treatment 0.471 0.43852 0.888 0.545 0.51105 1.2577 0.692 0.65763 1.7462 2.247 0.9652 1446072 TimTec1_001456 CC1CCCN(C1)C(=O)c2cc3ccccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C05 compound treatment 0.519 0.48652 0.9852 0.167 0.13305 0.3275 0.25 0.21563 0.5725 1.0884 0.918 1636408 TimTec1_001457 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc4ccccc4)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C06 compound treatment 0.25 0.21752 0.4405 0.125 0.091054 0.2241 0.0 -0.034374 -0.0913 0.331 0.6586 3083101 TimTec1_001458 Nc1n/c(=N\c2ccccc2)/ss1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C07 compound treatment 3.462 3.4295 3.2344 1.188 1.1541 2.6059 3.214 3.1796 4.1514 5.7687 0.9823 1676195 TimTec1_001459 CCSc1nc2ccccc2n1CC(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C08 compound treatment 1.786 1.7535 2.587 1.0 0.96605 2.3775 1.692 1.6576 3.3133 4.7792 0.9896 3083103 TimTec1_001460 CSc1nc(N)c(s1)C(=O)Nc2ccc(cc2)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C09 compound treatment 0.933 0.90052 1.8235 0.909 0.87505 2.1535 0.929 0.89463 2.3754 3.6676 0.9943 3210530 TimTec1_001461 Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C10 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.2569 -0.8176 1342383 TimTec1_001462 O=C(N(Cc1ccccc1)Cc2ccccc2)c3c[nH]c4ccccc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C11 compound treatment 0.438 0.40552 0.8212 0.571 0.53705 1.3217 0.75 0.71563 1.9002 2.3342 0.9504 1668351 TimTec1_001463 OC(=O)C1CCCN1C(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C12 compound treatment 0.313 0.28052 0.568 0.231 0.19705 0.485 -0.067 -0.10137 -0.2692 0.4525 0.57 1266673 TimTec1_001464 O=C(Nc1ncccn1)c2c[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C13 compound treatment 0.04 0.0075225 0.0152 -0.45 -0.48395 -1.191 -0.421 -0.45537 -1.2091 -1.3769 -0.8113 3083106 TimTec1_001465 Fc1ccccc1C/2=NOC(=O)\C2=C/Nc3ccc(Cl)cn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C14 compound treatment 0.344 0.31152 0.6308 0.455 0.42105 1.0362 0.636 0.60163 1.5975 1.8848 0.9396 1516165 TimTec1_001466 CCOC(=O)C1=C(C)OC(=C(C1c2cccnc2)C(=O)OCC)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C15 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 -0.273 -0.30737 -0.8162 -0.6299 -0.7477 3083108 TimTec1_001467 CSc1sc(C)cc1/C=N/O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C16 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.1084 0.5649 3210531 TimTec1_001468 Clc1ccc(NC(=O)/N=c/2\[nH]c(cs2)c3ccccc3)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C17 compound treatment 0.214 0.18152 0.3676 0.667 0.63305 1.558 0.615 0.58063 1.5417 2.0018 0.9007 3083183 TimTec1_001469 Nc1nonc1NC(=O)CSC(=N)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C18 compound treatment 0.235 0.20252 0.4101 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.49 0.7322 1579055 TimTec1_001470 COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C19 compound treatment 0.923 0.89052 1.8032 0.261 0.22705 0.5588 0.923 0.88863 2.3595 2.726 0.9021 1328959 TimTec1_001471 CCOc1ccc(OCC)c(c1)C2C(Cc3ccccc3)N4C(C=Cc5ccccc45)C2(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C20 compound treatment 0.071 0.038522 0.078 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.1738 -0.5574 3083185 TimTec1_001472 COC(=O)Nc1nccs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C21 compound treatment 0.4 0.36752 0.7442 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.6829 0.748 1288354 TimTec1_001473 Cc1ccc(c(C)c1)c2c(C#N)c(N)n(C)c(=O)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C22 compound treatment 0.588 0.55552 1.1249 0.267 0.23305 0.5736 0.286 0.25163 0.6681 1.3663 0.9565 1283442 TimTec1_001474 O=C(Nc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C23 mock treatment 0.25 0.21752 0.4405 0.25 0.21605 0.5317 0.083 0.048626 0.1291 0.6358 0.9052 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 C24 mock treatment 0.25 0.21752 0.4405 0.077 0.043054 0.106 -0.143 -0.17737 -0.471 0.0436 0.0667 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D01 compound treatment 0.957 0.92452 1.8721 0.625 0.59105 1.4546 0.636 0.60163 1.5975 2.843 0.9945 3083186 TimTec1_001475 O=C1CC(Sc2ccc3ccccc3c2)C4COC1O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D02 compound treatment -0.062 -0.094478 -0.1913 -0.071 -0.10495 -0.2583 -0.1 -0.13437 -0.3568 -0.4656 -0.9695 1501922 TimTec1_001476 OC(=O)c1nn(Cc2ccccc2)nc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D03 compound treatment -0.049 -0.081478 -0.165 -0.125 -0.15895 -0.3912 0.0 -0.034374 -0.0913 -0.3738 -0.8608 3210532 TimTec1_001477 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D04 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.909 0.87463 2.3223 3.586 0.9963 3083190 TimTec1_001478 O=C(N[C@@H]1COC(=O)C1)OCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D05 compound treatment 0.65 0.61752 1.2504 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.4456 0.964 3210533 TimTec1_001479 O=C(C(=C1Nc2ccccc2N1)C#N)c3cc[n+](Cc4ccccc4)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D06 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.0898 -0.2361 3083192 TimTec1_001480 OC(=O)c1ccc(/C=C/C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D07 compound treatment 2.846 2.8135 3.0553 0.444 0.41005 1.0092 0.75 0.71563 1.9002 3.4437 0.9216 1703831 TimTec1_001481 Brc1ccc(NC(=O)C2(CCN3CC2)c4ccccc4C3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D08 compound treatment 1.438 1.4055 2.3548 2.417 2.3831 3.5191 3.308 3.2736 4.1856 5.8078 0.9755 1474907 TimTec1_001482 OC1CC(c2ccccc2Cl)C3(C(C1)c4ccccc4Cl)C(=O)NC(=O)NC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D09 compound treatment -0.118 -0.15048 -0.3047 0.0 -0.033946 -0.0835 0.133 0.098626 0.2619 -0.073 -0.1778 3210647 TimTec1_001483 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc4ccccc4)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D10 compound treatment 1.8 1.7675 2.5953 3.118 3.0841 3.8147 2.5 2.4656 3.8398 5.9177 0.9859 3083196 TimTec1_001484 Cc1ccc(cc1)S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D11 compound treatment 0.348 0.31552 0.6389 3.75 3.7161 4.0139 0.0 -0.034374 -0.0913 2.6336 0.6478 1185515 TimTec1_001485 O=C(NCCc1nc2ccccc2[nH]1)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D12 compound treatment 0.85 0.81752 1.6554 2.125 2.0911 3.3614 1.813 1.7786 3.4094 4.8649 0.9603 3083198 TimTec1_001486 COc1ccc(/C=C/2\N=C(N(C2=O)c3nc4ccc(cc4s3)C(=O)O)c5ccccc5)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D13 compound treatment 0.36 0.32752 0.6632 0.5 0.46605 1.147 1.273 1.2386 2.9095 2.7249 0.8523 1329192 TimTec1_001487 Cc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D14 compound treatment 2.357 2.3245 2.8723 1.667 1.6331 3.0525 1.7 1.6656 3.3199 5.3374 0.9982 3210648 TimTec1_001488 CC(=O)Nc1ccc(cc1C(=O)O)S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D15 compound treatment 0.049 0.016522 0.0335 0.933 0.89905 2.2126 1.7 1.6656 3.3199 3.2135 0.8054 3083200 TimTec1_001489 Cc1nnc(C)n1/N=C/c2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D16 compound treatment 0.5 0.46752 0.9467 0.182 0.14805 0.3644 0.273 0.23863 0.6336 1.1228 0.9387 1026134 TimTec1_001490 O=C(c1cc2ccccc2o1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D17 compound treatment -0.36 -0.39248 -0.7947 0.273 0.23905 0.5883 0.182 0.14763 0.392 0.1071 0.1007 1337169 TimTec1_001491 CCCC(=O)c1ccc(cc1)C(C)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D18 compound treatment 1.077 1.0445 2.0398 0.833 0.79905 1.9665 1.0 0.96563 2.564 3.7934 0.9927 1082112 TimTec1_001492 COc1cccc(NC(=S)Nc2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D19 compound treatment -0.056 -0.088478 -0.1792 -0.267 -0.30095 -0.7406 0.4 0.36563 0.9708 0.0295 0.0239 1198422 TimTec1_001493 NC(=O)CCNC(=O)C(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D20 compound treatment 0.294 0.26152 0.5296 0.077 0.043054 0.106 0.357 0.32263 0.8567 0.8615 0.8507 1112637 TimTec1_001494 CCC(C)NC(=O)c1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D21 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 0.063 0.028626 0.076 0.0874 0.4484 3210649 TimTec1_001495 Fc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2Cc4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D22 compound treatment 3.045 3.0125 3.1184 2.588 2.5541 3.6006 2.412 2.3776 3.7934 6.0693 0.9967 1228411 TimTec1_001496 OC1(C2C(=O)NC(=O)NC2=O)C(=O)c3ccccc3C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D23 mock treatment -0.37 -0.40248 -0.815 0.118 0.084054 0.2069 -0.077 -0.11137 -0.2957 -0.5218 -0.5855 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 D24 mock treatment -0.368 -0.40048 -0.8109 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 -0.4739 -0.5779 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E01 compound treatment 1.85 1.8175 2.6241 1.636 1.6021 3.0281 0.0 -0.034374 -0.0913 3.2106 0.8011 1636299 TimTec1_001497 COc1ccc2C=CC3C=CC(O)C4Oc1c2C43CCN(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E02 compound treatment 1.067 1.0345 2.0296 0.25 0.21605 0.5317 0.923 0.88863 2.3595 2.8411 0.8998 3083205 TimTec1_001498 CC(C)(C)C1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E03 compound treatment -0.15 -0.18248 -0.3695 -0.364 -0.39795 -0.9794 -0.4 -0.43437 -1.1534 -1.4447 -0.9275 3210650 TimTec1_001499 Cn1c(=O)c(C2=NNC3=NNC(C23)c4ccccc4)c(O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E04 compound treatment -0.03 -0.062478 -0.1265 0.2 0.16605 0.4087 -0.083 -0.11737 -0.3117 -0.017 -0.0322 3083208 TimTec1_001500 O=C(N1CCCCC1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E05 compound treatment -0.444 -0.47648 -0.9648 0.2 0.16605 0.4087 0.143 0.10863 0.2884 -0.1546 -0.1422 1501857 TimTec1_001501 COc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(OC)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E06 compound treatment 0.059 0.026522 0.0537 0.333 0.29905 0.736 0.385 0.35063 0.931 0.9934 0.8362 1493097 TimTec1_001502 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cnnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E07 compound treatment 2.188 2.1555 2.7975 4.0 3.9661 4.0803 4.308 4.2736 4.482 6.5586 0.9825 3210651 TimTec1_001503 Oc1ccc(/C=N/c2ccc(cc2)N3CCOCC3)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E08 compound treatment -0.353 -0.38548 -0.7806 -0.182 -0.21595 -0.5315 -0.12 -0.15437 -0.4099 -0.9942 -0.9657 1097150 TimTec1_001504 COc1ccc(NC(=O)c2sc(SC)nc2N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E09 compound treatment 0.571 0.53852 1.0905 0.538 0.50405 1.2405 0.375 0.34063 0.9044 1.868 0.992 3210652 TimTec1_001505 O=C/1Nc2ccccc2\C1=N/N3C(=O)C4C=CC=CC4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E10 compound treatment 0.588 0.55552 1.1249 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 1.1617 0.7806 1413901 TimTec1_001506 O=C(N(c1ccccc1)c2ccccc2)c3c[nH]c4ccccc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E11 compound treatment 0.8 0.76752 1.5542 0.455 0.42105 1.0362 0.733 0.69863 1.855 2.5666 0.9749 3210653 TimTec1_001507 CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E12 compound treatment -0.333 -0.36548 -0.7401 -0.3 -0.33395 -0.8219 -0.3 -0.33437 -0.8878 -1.4144 -0.9973 1279481 TimTec1_001508 CCOC(=O)CC(N)c1ccccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E13 compound treatment 0.774 0.74152 1.5015 0.286 0.25205 0.6203 -0.72 -0.75437 -2.003 0.0686 0.0266 3210654 TimTec1_001509 CCc1sc2sncc2c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E14 compound treatment 0.444 0.41152 0.8333 0.75 0.71605 1.7622 0.333 0.29863 0.7929 1.9563 0.9296 1490642 TimTec1_001510 Cc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E15 compound treatment -0.25 -0.28248 -0.572 0.1 0.066054 0.1626 0.214 0.17963 0.477 0.039 0.0511 3082121 TimTec1_001511 CCSc1cc(CC)sc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E16 compound treatment 1.276 1.2435 2.2248 2.364 2.3301 3.4923 2.583 2.5486 3.8816 5.5418 0.9764 3082123 TimTec1_001512 CN(C(=O)CSC(=S)N1CCCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E17 compound treatment -0.59 -0.62248 -1.2605 -0.1 -0.13395 -0.3296 -0.357 -0.39137 -1.0392 -1.518 -0.9109 3210655 TimTec1_001513 CCOC(=O)/C=C(/C)\Nc1nonc1NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E18 compound treatment 0.8 0.76752 1.5542 0.818 0.78405 1.9296 0.769 0.73463 1.9506 3.1375 0.995 3082125 TimTec1_001514 Nc1nnc(o1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E19 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 0.615 0.58063 1.5417 3.006 0.9951 1386928 TimTec1_001515 Cc1ccc(C2C(Cc3ccccc3)N4C=Cc5ccccc5C4C2(C#N)C(=O)N)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E20 compound treatment -0.263 -0.29548 -0.5983 -0.417 -0.45095 -1.1098 -0.263 -0.29737 -0.7896 -1.4421 -0.9694 3082127 TimTec1_001516 CCOC(=O)Cc1ccccc1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E21 compound treatment 5.067 5.0345 3.5468 4.214 4.1801 4.1328 5.944 5.9096 4.8023 7.2064 0.9925 3210656 TimTec1_001517 O=C/1/C(=C/C2CCCO2)/CC\C1=C/C3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E22 compound treatment -0.067 -0.099478 -0.2014 0.2 0.16605 0.4087 0.333 0.29863 0.7929 0.5774 0.6314 1433367 TimTec1_001518 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(C)ccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E23 mock treatment 0.188 0.15552 0.3149 0.125 0.091054 0.2241 0.118 0.083626 0.222 0.4394 0.9857 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 E24 mock treatment -0.071 -0.10348 -0.2095 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.104 -0.4022 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F01 compound treatment 0.3 0.26752 0.5417 4.0 3.9661 4.0803 4.0 3.9656 4.4018 5.2099 0.8645 1232600 TimTec1_001519 COCC(=O)OCC1CCCN2CCCCC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F02 compound treatment 0.5 0.46752 0.9467 0.364 0.33005 0.8123 1.4 1.3656 3.0455 2.7739 0.8428 3082129 TimTec1_001520 CC(=O)OCc1cnn(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F03 compound treatment 0.267 0.23452 0.4749 0.462 0.42805 1.0535 1.182 1.1476 2.8032 2.5008 0.8248 3210657 TimTec1_001521 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)NC3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F04 compound treatment 0.739 0.70652 1.4307 1.786 1.7521 3.1416 1.091 1.0566 2.6884 4.1919 0.9581 1023719 TimTec1_001522 Clc1ncnc2n(cnc12)C3CCCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F05 compound treatment 0.684 0.65152 1.3193 0.167 0.13305 0.3275 0.923 0.88863 2.3595 2.313 0.8494 3210658 TimTec1_001523 CCc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F06 compound treatment -0.02 -0.052478 -0.1063 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.1418 0.3051 3082133 TimTec1_001524 Brc1ccc(/C=C/C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F07 compound treatment 0.714 0.68152 1.38 0.636 0.60205 1.4817 1.154 1.1196 2.7688 3.2508 0.9477 3082134 TimTec1_001525 Nc1nnc(CCN2C(=O)S/C(=C/c3ccccc3)/C2=O)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F08 compound treatment 1.0 0.96752 1.9592 1.5 1.4661 2.9146 1.083 1.0486 2.6778 4.3599 0.9872 1022021 TimTec1_001526 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(O)ncnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F09 compound treatment 0.231 0.19852 0.402 0.154 0.12005 0.2955 0.357 0.32263 0.8567 0.8973 0.9051 3210659 TimTec1_001527 OC(=O)COc1ccccc1/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F10 compound treatment 3.714 3.6815 3.2956 2.583 2.5491 3.5983 2.917 2.8826 4.0341 6.3093 0.9966 3210660 TimTec1_001528 CN(C)c1ccc(cc1)C2=NN(C(C2)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F11 compound treatment 2.533 2.5005 2.9433 0.941 0.90705 2.2323 1.467 1.4326 3.112 4.7849 0.9906 1300950 TimTec1_001529 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F12 compound treatment -0.071 -0.10348 -0.2095 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.4586 -0.9876 1127108 TimTec1_001530 CCC(Sc1nc2cccc(CC)c2c(=O)n1c3ccc(OC)cc3)C(=O)NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F13 compound treatment -0.029 -0.061478 -0.1245 -0.067 -0.10095 -0.2484 0.125 0.090626 0.2406 -0.0764 -0.2078 3082764 TimTec1_001531 Clc1nc(C#N)c(C#N)nc1C(=C2Nc3ccccc3N2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F14 compound treatment 0.438 0.40552 0.8212 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.4912 0.5896 3210661 TimTec1_001532 CC(C)C(C(=O)NN1C(=O)/C(=C/c2ccccn2)/N=C1c3ccccc3)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F15 compound treatment 0.059 0.026522 0.0537 -0.083 -0.11695 -0.2878 0.75 0.71563 1.9002 0.9619 0.5003 3082765 TimTec1_001533 C/C=C(/C)\C(=O)OC1CC(O)(C(C)C)C2C(CC(=CCC12C)C)OC(=O)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F16 compound treatment -0.13 -0.16248 -0.329 -0.308 -0.34195 -0.8415 -0.167 -0.20137 -0.5347 -0.9845 -0.9377 1203282 TimTec1_001534 CC(O)CNC(=O)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F17 compound treatment -0.167 -0.19948 -0.4039 -0.333 -0.36695 -0.9031 0.417 0.38263 1.016 -0.168 -0.1185 1114140 TimTec1_001535 COc1ccc(CCCC(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F18 compound treatment 0.106 0.073522 0.1489 0.214 0.18005 0.4431 0.313 0.27863 0.7398 0.7689 0.8786 1082103 TimTec1_001536 Fc1ccc(NC(=S)Nc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F19 compound treatment 0.533 0.50052 1.0135 1.1 1.0661 2.5037 1.0 0.96563 2.564 3.511 0.9427 1119735 TimTec1_001537 COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F20 compound treatment 0.357 0.32452 0.6571 0.273 0.23905 0.5883 0.308 0.27363 0.7265 1.1385 0.9963 3210662 TimTec1_001538 CCOC(=O)C1=C(Nc2ccccc2)OCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F21 compound treatment -0.231 -0.26348 -0.5335 -0.077 -0.11095 -0.273 0.2 0.16563 0.4398 -0.2118 -0.2849 3082768 TimTec1_001539 CC(C)NCC(O)COc1ccc(/C=C/c2cc(C)no2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F22 compound treatment -0.056 -0.088478 -0.1792 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.151 0.387 3210663 TimTec1_001540 O=C1C(/C(=N/c2ccccc2)/c3ccccc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F23 mock treatment 0.563 0.53052 1.0743 0.467 0.43305 1.0658 0.5 0.46563 1.2364 1.9494 0.9976 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 F24 mock treatment 0.143 0.11052 0.2238 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.2649 0.9487 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G01 compound treatment 2.074 2.0415 2.7428 1.6 1.5661 2.9991 1.526 1.4916 3.168 5.1441 0.9983 3210787 TimTec1_001541 CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G02 compound treatment 1.933 1.9005 2.67 1.0 0.96605 2.3775 0.583 0.54863 1.4567 3.7552 0.9727 3082771 TimTec1_001542 N#C/C(=C\c1ccccc1/C=C(\C#N)/c2ccc3OCOc3c2)/c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G03 compound treatment 2.6 2.5675 2.9688 1.333 1.2991 2.7587 2.0 1.9656 3.5441 5.3529 0.9943 3210788 TimTec1_001543 OC(=O)CC1N=Cc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G04 compound treatment 0.778 0.74552 1.5096 1.545 1.5111 2.9533 1.333 1.2986 2.9754 4.2946 0.9638 3210789 TimTec1_001544 C1Oc2ccc(/C=C/C=N/c3ccc(cc3)N4CCOCC4)cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G05 compound treatment -0.179 -0.21148 -0.4282 0.545 0.51105 1.2577 0.5 0.46563 1.2364 1.1927 0.6572 1707466 TimTec1_001545 CN1CCN(CC(O)COc2ccccc2OCc3nc(C)no3)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G06 compound treatment 0.235 0.20252 0.4101 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.3918 0.7164 3210790 TimTec1_001546 CC1=C(Oc2ccccc2N1)C(=O)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G07 compound treatment 3.0 2.9675 3.1046 1.769 1.7351 3.1293 2.615 2.5806 3.8973 5.8493 0.9941 1121781 TimTec1_001547 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3c(C)c(C)cc(C)c3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G08 compound treatment 3.538 3.5055 3.2535 3.091 3.0571 3.805 3.846 3.8116 4.3584 6.5915 0.993 1240166 TimTec1_001548 Nc1[nH]c(=S)sc1C(=O)Nc2nccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G09 compound treatment 0.438 0.40552 0.8212 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.3936 0.998 3082775 TimTec1_001549 Brc1ccc(cc1)C2OCC(=S)N2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G10 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.227 0.622 1301555 TimTec1_001550 CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G11 compound treatment 1.842 1.8095 2.6196 2.385 2.3511 3.503 2.385 2.3506 3.7787 5.7165 0.989 1162047 TimTec1_001551 OC(=O)c1ccccc1C(=O)Nc2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G12 compound treatment 0.133 0.10052 0.2036 0.231 0.19705 0.485 -0.067 -0.10137 -0.2692 0.2421 0.4098 1376806 TimTec1_001552 Cc1ccc(C)c(c1)C2C3CCCC=C3C(=C(N)C2(C#N)C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G13 compound treatment -0.25 -0.28248 -0.572 -0.238 -0.27195 -0.6693 -0.312 -0.34637 -0.9197 -1.2476 -0.9799 1912519 TimTec1_001553 CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G14 compound treatment 0.6 0.56752 1.1492 0.455 0.42105 1.0362 0.583 0.54863 1.4567 2.1028 0.9895 1339047 TimTec1_001554 CCc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G15 compound treatment -0.437 -0.46948 -0.9507 -0.429 -0.46295 -1.1393 0.333 0.29863 0.7929 -0.7489 -0.4451 3082839 TimTec1_001555 CCc1cc2cc(sc2s1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G16 compound treatment -0.381 -0.41348 -0.8373 -0.636 -0.66995 -1.6488 -0.846 -0.88037 -2.3376 -2.7849 -0.9344 3210791 TimTec1_001556 Nc1nonc1OCCNc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G17 compound treatment -0.059 -0.091478 -0.1852 0.273 0.23905 0.5883 0.333 0.29863 0.7929 0.6905 0.6874 1225048 TimTec1_001557 CC(=O)Nc1nonc1NC2=CC(=O)CC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G18 compound treatment 0.414 0.38152 0.7726 1.167 1.1331 2.5822 1.462 1.4276 3.1072 3.7308 0.907 1004952 TimTec1_001558 OC(c1nc2ccccc2[nH]1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G19 compound treatment 1.214 1.1815 2.1704 0.714 0.68005 1.6736 1.231 1.1966 2.8614 3.8714 0.9771 1382010 TimTec1_001559 CCOc1ccc(OCC)c(CC2OC(=NC2=O)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G20 compound treatment 0.923 0.89052 1.8032 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.7648 0.9899 3082843 TimTec1_001560 COc1ccc(/C=C(/C#N)\c2ccc(Cl)cc2)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G21 compound treatment 0.313 0.28052 0.568 0.308 0.27405 0.6745 0.353 0.31863 0.846 1.2058 0.9867 1449158 TimTec1_001561 Brc1cccc(c1)C(CC(=O)c2ccccc2)C(C#N)C(=O)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G22 compound treatment 0.333 0.30052 0.6085 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.3683 0.5874 1173213 TimTec1_001562 Clc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G23 mock treatment -0.095 -0.12748 -0.2581 0.143 0.10905 0.2684 0.071 0.036626 0.0973 0.0621 0.1613 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 G24 mock treatment -0.095 -0.12748 -0.2581 0.0 -0.033946 -0.0835 -0.125 -0.15937 -0.4232 -0.4416 -0.8785 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H01 compound treatment -0.632 -0.66448 -1.3455 -0.154 -0.18795 -0.4625 -0.273 -0.30737 -0.8162 -1.5151 -0.9237 3210792 TimTec1_001563 CN12CCCCC2C(COc3ccccc3Br)CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H02 compound treatment 0.214 0.18152 0.3676 0.5 0.46605 1.147 0.1 0.065626 0.1743 0.975 0.8012 3082846 TimTec1_001564 Cc1ccc(cc1)C2=NNC3(CCOC(C)(C)C3)S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H03 compound treatment 1.0 0.96752 1.9592 0.786 0.75205 1.8508 2.2 2.1656 3.6723 4.3199 0.9483 3210793 TimTec1_001565 Clc1ccccc1/C=N/C2CCS(=O)(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H04 compound treatment 0.737 0.70452 1.4266 0.273 0.23905 0.5883 0.364 0.32963 0.8752 1.6686 0.9406 1272351 TimTec1_001566 CC(C)(C)c1ccc2OCCOCCOCCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H05 compound treatment -0.065 -0.097478 -0.1974 -0.273 -0.30695 -0.7554 0.25 0.21563 0.5725 -0.2195 -0.2268 3210794 TimTec1_001567 c1nn(c2ccccc2)c3ncn4nnnc4c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H06 compound treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.0869 -0.1867 3082850 TimTec1_001568 COc1cccc(/C=C/C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H07 compound treatment 0.667 0.63452 1.2849 0.733 0.69905 1.7204 0.467 0.43263 1.1487 2.3983 0.9848 3210795 TimTec1_001569 COc1ccc(cc1OC)C2=N/C(=C/c3c(C)nn(c3N4CCCCC4)c5ccccc5)/C(=O)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H08 compound treatment 8.125 8.0925 3.8685 7.357 7.3231 4.6255 7.875 7.8406 5.0463 7.8175 0.9942 3210796 TimTec1_001570 Cn1c(=O)c(C/2=NNC(=O)\C2=C/c3c[nH]c4ccccc34)c(O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H09 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.294 -0.32837 -0.8719 -0.5896 -0.6712 1574162 TimTec1_001571 CCc1cc(c2n[nH]c(C)c2c3nc4ccccc4n3C)c(O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H10 compound treatment 1.0 0.96752 1.9592 2.167 2.1331 3.3857 1.933 1.8986 3.4976 5.1052 0.9729 1654421 TimTec1_001572 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)O)c2cccc(Cl)c2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H11 compound treatment 0.174 0.14152 0.2866 2.6 2.5661 3.6061 0.25 0.21563 0.5725 2.578 0.7039 1562719 TimTec1_001573 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H12 compound treatment 0.474 0.44152 0.8941 0.579 0.54505 1.3414 0.2 0.16563 0.4398 1.5445 0.9243 3210797 TimTec1_001574 Clc1ccc(cc1)N(C(=O)Nc2ccccc2Br)C3=NCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H13 compound treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.158 0.12363 0.3283 0.3221 0.7214 1779116 TimTec1_001575 CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H14 compound treatment -0.353 -0.38548 -0.7806 -0.091 -0.12495 -0.3075 -0.273 -0.30737 -0.8162 -1.0994 -0.9393 3210798 TimTec1_001576 CC(=O)OC1C(OC2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H15 compound treatment 0.593 0.56052 1.135 0.5 0.46605 1.147 1.267 1.2326 2.9027 2.9934 0.9013 3082856 TimTec1_001577 CC(C)C1C(O)C/C(=C/CC/C(=C/C1O)/C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H16 compound treatment 0.389 0.35652 0.7219 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.6225 0.7328 1079739 TimTec1_001578 CS(=O)(=O)c1ccc(Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H17 compound treatment -0.028 -0.060478 -0.1225 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.4302 -0.778 1036359 TimTec1_001579 Cc1ccc(CCCC(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H18 compound treatment 1.25 1.2175 2.2023 2.929 2.8951 3.7442 1.313 1.2786 2.9538 5.1386 0.9782 1014539 TimTec1_001580 S=C(Nc1ccccc1)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H19 compound treatment -0.05 -0.082478 -0.167 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.1092 0.2287 1593359 TimTec1_001581 Cc1ccc(cc1)c2nc3sc4C(=O)CC(C)(C)Cc4n3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H20 compound treatment 1.526 1.4935 2.419 1.118 1.0841 2.5252 1.111 1.0766 2.7144 4.4217 0.9989 1240459 TimTec1_001582 CCOC(=O)C1C(=O)CN(C1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H21 compound treatment 0.118 0.085522 0.1732 -0.067 -0.10095 -0.2484 -0.294 -0.32837 -0.8719 -0.5468 -0.5925 3082920 TimTec1_001583 CC12CCCCC2N(CCC(=O)N)c3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H22 compound treatment 3.333 3.3005 3.2006 1.188 1.1541 2.6059 0.643 0.60863 1.616 4.2854 0.9668 1468638 TimTec1_001584 O=C1c2ccccc2C(=O)C1(Nc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H23 mock treatment 0.318 0.28552 0.5782 0.222 0.18805 0.4628 0.333 0.29863 0.7929 1.0588 0.9759 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 H24 mock treatment -0.6 -0.63248 -1.2807 -0.3 -0.33395 -0.8219 0.067 0.032626 0.0866 -1.1639 -0.7636 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I01 compound treatment 2.0 1.9675 2.7054 1.133 1.0991 2.5429 -0.077 -0.11137 -0.2957 2.8594 0.7677 1500758 TimTec1_001585 CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I02 compound treatment 0.767 0.73452 1.4874 1.214 1.1801 2.6346 0.75 0.71563 1.9002 3.4769 0.9732 3082924 TimTec1_001586 CC1CCC/C(=C\c2ccc3OCOc3c2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I03 compound treatment 0.333 0.30052 0.6085 -0.091 -0.12495 -0.3075 -0.071 -0.10537 -0.2798 0.0123 0.0166 3210799 TimTec1_001587 COC(=O)C1(C)NC2(CCCCC2)Cc3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I04 compound treatment 2.206 2.1735 2.8058 1.467 1.4331 2.8853 1.111 1.0766 2.7144 4.8529 0.9997 1512799 TimTec1_001588 CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I05 compound treatment -0.595 -0.62748 -1.2706 0.3 0.26605 0.6548 0.231 0.19663 0.5221 -0.0541 -0.0356 1550718 TimTec1_001589 Cc1noc(COc2ccccc2OCC(=O)N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I06 compound treatment 0.188 0.15552 0.3149 0.083 0.049054 0.1207 0.308 0.27363 0.7265 0.671 0.8377 3082927 TimTec1_001590 Cc1[nH]c(=O)n(c(=O)c1C)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I07 compound treatment 1.733 1.7005 2.5551 1.4 1.3661 2.8236 1.417 1.3826 3.0627 4.8737 0.9973 1716137 TimTec1_001591 CS(=O)(=O)Nc1cc(NS(=O)(=O)C)cc(c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I08 compound treatment 0.667 0.63452 1.2849 0.545 0.51105 1.2577 1.063 1.0286 2.6512 2.9986 0.9361 1611777 TimTec1_001592 COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I09 compound treatment 0.5 0.46752 0.9467 0.643 0.60905 1.4989 0.944 0.90963 2.4153 2.8064 0.9367 3210800 TimTec1_001593 Cc1ccc(cc1)C(=O)/N=c\2/cccc[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I10 compound treatment 1.8 1.7675 2.5953 1.3 1.2661 2.7255 2.429 2.3946 3.8025 5.2673 0.9845 1119826 TimTec1_001594 O=C(N1CCCCC1)c2c[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I11 compound treatment 1.588 1.5555 2.4619 0.938 0.90405 2.2249 1.4 1.3656 3.0455 4.4642 0.9912 1603574 TimTec1_001595 Cc1sc(N)c(C(=O)N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I12 compound treatment 0.308 0.27552 0.5579 0.545 0.51105 1.2577 1.0 0.96563 2.564 2.5286 0.869 1363974 TimTec1_001596 COC(=O)C1(C#N)C(C(N2C1C=Cc3ccccc23)C(=O)c4ccccc4)c5ccc(C)cc5C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I13 compound treatment 0.609 0.57652 1.1674 0.5 0.46605 1.147 -0.087 -0.12137 -0.3223 1.1501 0.6895 1916807 TimTec1_001597 CCS(=O)(=O)c1ccsc1S(=O)(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I14 compound treatment 0.367 0.33452 0.6774 0.938 0.90405 2.2249 1.0 0.96563 2.564 3.156 0.9117 3082931 TimTec1_001598 NC1=C(C#N)C2=CCCCC2C(c3cccs3)C1(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I15 compound treatment 0.778 0.74552 1.5096 0.9 0.86605 2.1314 0.417 0.38263 1.016 2.6887 0.9594 1914041 TimTec1_001599 CSc1sc(SC)c(CO)c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I16 compound treatment -0.452 -0.48448 -0.981 -0.286 -0.31995 -0.7874 -0.278 -0.31237 -0.8294 -1.4999 -0.9954 3082933 TimTec1_001600 CC(C)(Oc1ccccc1Cl)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I17 compound treatment -0.541 -0.57348 -1.1613 0.1 0.066054 0.1626 0.167 0.13263 0.3522 -0.3733 -0.3049 1737803 TimTec1_001601 CC(=O)Nc1nonc1Nc2cc(C)nn2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I18 compound treatment 0.722 0.68952 1.3962 0.333 0.29905 0.736 0.231 0.19663 0.5221 1.5325 0.9218 3082935 TimTec1_001602 COc1ccccc1C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I19 compound treatment 0.6 0.56752 1.1492 0.2 0.16605 0.4087 0.385 0.35063 0.931 1.4369 0.9365 1115158 TimTec1_001603 Cc1cc(C)c(C)c(C(=O)O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I20 compound treatment 1.682 1.6495 2.5234 1.571 1.5371 2.9752 2.625 2.5906 3.9022 5.4275 0.9836 3210920 TimTec1_001604 CCNC(=S)Nc1ccc(OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I21 compound treatment 0.154 0.12152 0.2461 0.273 0.23905 0.5883 -0.071 -0.10537 -0.2798 0.3202 0.4598 3082938 TimTec1_001605 Clc1ccc(/C(=C\c2ccc3OCOc3c2)/C#N)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I22 compound treatment -0.062 -0.094478 -0.1913 0.091 0.057054 0.1404 0.143 0.10863 0.2884 0.1371 0.3672 1045982 TimTec1_001606 NC(=O)NS(=O)(=O)c1ccc(N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I23 mock treatment -0.067 -0.099478 -0.2014 -0.014 -0.047946 -0.118 0.053 0.018626 0.0495 -0.1559 -0.6532 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 I24 mock treatment 0.154 0.12152 0.2461 0.154 0.12005 0.2955 0.167 0.13263 0.3522 0.516 0.9896 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J01 compound treatment 0.767 0.73452 1.4874 0.643 0.60905 1.4989 0.467 0.43263 1.1487 2.3873 0.9931 1479505 TimTec1_001607 OCCOc1c(Cl)cc(Cl)c2cccnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J02 compound treatment 0.4 0.36752 0.7442 -0.083 -0.11695 -0.2878 1.667 1.6326 3.2925 2.1644 0.6389 1009854 TimTec1_001608 COc1ccc(cc1)C(O)C(=O)c2ccc(OC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J03 compound treatment 0.474 0.44152 0.8941 0.417 0.38305 0.9427 0.091 0.056626 0.1504 1.1473 0.8772 3082941 TimTec1_001609 Cc1sc(/N=C/c2ccc(Br)s2)c(C(=O)N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J04 compound treatment 1.235 1.2025 2.1892 0.091 0.057054 0.1404 1.0 0.96563 2.564 2.8253 0.8373 1144212 TimTec1_001610 OC(=O)c1ccc2OCCOCCOCCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J05 compound treatment 1.545 1.5125 2.4323 0.727 0.69305 1.7056 1.077 1.0426 2.6699 3.9305 0.9841 3210921 TimTec1_001611 Cc1nnc(/N=C/2\S/C(=C/c3ccccc3F)/C(=O)N2CC=C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J06 compound treatment -0.467 -0.49948 -1.0114 -0.962 -0.99595 -2.4511 -1.143 -1.1774 -3.1262 -3.804 -0.928 1115371 TimTec1_001612 COc1ccc(cc1)C(N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J07 compound treatment 1.118 1.0855 2.0805 0.636 0.60205 1.4817 0.643 0.60863 1.616 2.9897 0.9891 3083016 TimTec1_001613 Brc1ccc(cc1)N2C(=O)C3ON(C(/C=C/c4ccccc4)C3C2=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J08 compound treatment 1.214 1.1815 2.1704 1.273 1.2391 2.6976 2.5 2.4656 3.8398 5.0275 0.9724 1351925 TimTec1_001614 CCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J09 compound treatment 1.077 1.0445 2.0398 0.533 0.49905 1.2282 0.625 0.59063 1.5683 2.7922 0.9794 3083019 TimTec1_001615 COc1cccc(/N=C/C2=C3N(CCC2)c4ccccc4C3(C)C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J10 compound treatment 0.176 0.14352 0.2906 0.615 0.58105 1.43 0.0 -0.034374 -0.0913 0.9407 0.6434 1286584 TimTec1_001616 O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)C4CCCNC4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J11 compound treatment -2.529 -2.5615 -5.1868 -2.125 -2.1589 -5.3133 -2.5 -2.5344 -6.7294 -9.9474 -0.9927 1208195 TimTec1_001617 NNC(=O)c1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J12 compound treatment 0.071 0.038522 0.078 0.154 0.12005 0.2955 0.083 0.048626 0.1291 0.2902 0.8747 3083022 TimTec1_001618 CC(N)(Cc1ccc2OCOc2c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J13 compound treatment 0.118 0.085522 0.1732 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.2595 -0.4583 3210922 TimTec1_001619 CN(C)c1ccc(/C=C\2/C(=NN(C2=O)c3nnc(C)c(=O)[nH]3)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J14 compound treatment -0.455 -0.48748 -0.9871 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.8001 -0.7709 1414476 TimTec1_001620 Cc1ccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J15 compound treatment 0.722 0.68952 1.3962 0.818 0.78405 1.9296 1.091 1.0566 2.6884 3.4723 0.9668 1395626 TimTec1_001621 CC1C(=O)CCC2C(C)(COc3ccc4ccc(=O)oc4c3)CCCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J16 compound treatment -0.077 -0.10948 -0.2217 -0.455 -0.48895 -1.2033 -0.2 -0.23437 -0.6223 -1.182 -0.8611 1361860 TimTec1_001622 CC1(C)COC(OC1)c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J17 compound treatment 0.3 0.26752 0.5417 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.566 0.7477 3083025 TimTec1_001623 CC(=CC(=O)Nc1ccc(Cl)cc1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J18 compound treatment 0.132 0.099522 0.2015 0.19 0.15605 0.3841 0.077 0.042626 0.1132 0.4034 0.9 3210923 TimTec1_001624 COc1ccccc1C(=O)N(C(C)C)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J19 compound treatment 0.389 0.35652 0.7219 0.25 0.21605 0.5317 0.5 0.46563 1.2364 1.4376 0.9413 1015339 TimTec1_001625 OC(c1ccccc1)C(O)(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J20 compound treatment 0.929 0.89652 1.8154 0.667 0.63305 1.558 0.917 0.88263 2.3436 3.3007 0.9856 1921357 TimTec1_001626 Brc1ccccc1C2OCC3(CO2)COC(OC3)c4ccccc4Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J21 compound treatment 1.846 1.8135 2.6218 2.231 2.1971 3.4216 1.235 1.2006 2.8661 5.1439 0.9937 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J22 compound treatment -0.133 -0.16548 -0.3351 0.231 0.19705 0.485 0.529 0.49463 1.3134 0.8448 0.5868 1236876 TimTec1_001628 OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J23 mock treatment 0.154 0.12152 0.2461 0.143 0.10905 0.2684 0.308 0.27363 0.7265 0.7165 0.8816 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 J24 mock treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.099 -0.252 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K01 compound treatment 1.028 0.99552 1.9891 0.409 0.37505 0.923 0.722 0.68763 1.8258 2.7355 0.9587 1634606 TimTec1_001629 CCn1c(=O)c2C(=Nc3cc(C)ccc3Oc2c4ccccc14)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K02 compound treatment 2.313 2.2805 2.8535 0.583 0.54905 1.3512 0.75 0.71563 1.9002 3.5246 0.9565 3083031 TimTec1_001630 COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K03 compound treatment 0.824 0.79152 1.6028 0.933 0.89905 2.2126 1.75 1.7156 3.3604 4.1429 0.9566 3210924 TimTec1_001631 COc1ccc(cc1)C2CC(=NC(=N)N2)c3cc(OC)cc(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K04 compound treatment 1.412 1.3795 2.335 1.6 1.5661 2.9991 1.385 1.3506 3.0301 4.8291 0.9935 3210925 TimTec1_001632 OC(=O)c1cccc(c1)c2ccc(/C=N\n3cnnc3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K05 compound treatment 0.471 0.43852 0.888 0.455 0.42105 1.0362 0.5 0.46563 1.2364 1.8247 0.9909 1250333 TimTec1_001633 CCOC(=O)CSc1cc(Cl)c2cccc(C)c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K06 compound treatment 1.214 1.1815 2.1704 0.333 0.29905 0.736 0.308 0.27363 0.7265 2.0975 0.8724 1029874 TimTec1_001634 CCOC(=O)C1(O)c2ccccc2-c3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K07 compound treatment 0.8 0.76752 1.5542 0.133 0.099054 0.2438 0.571 0.53663 1.4249 1.8607 0.8766 1426581 TimTec1_001635 CC(C)c1cc(NC(=O)c2ccccc2)c(C)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K08 compound treatment 1.786 1.7535 2.587 1.917 1.8831 3.232 1.786 1.7516 3.3886 5.3161 0.9937 1278979 TimTec1_001636 CN(C)c1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K09 compound treatment 1.143 1.1105 2.1047 1.0 0.96605 2.3775 0.625 0.59063 1.5683 3.4932 0.9864 3083036 TimTec1_001637 OC(=O)/C=C\C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K10 compound treatment -0.143 -0.17548 -0.3553 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.0493 0.0992 1138966 TimTec1_001638 O=C(NC1CCCCC1)c2c[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K11 compound treatment 0.5 0.46752 0.9467 0.462 0.42805 1.0535 0.231 0.19663 0.5221 1.4562 0.9647 3210926 TimTec1_001639 CN(C1CCCCC1)C(=O)CCCOc2ccc(Cl)cc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K12 compound treatment 0.208 0.17552 0.3554 0.143 0.10905 0.2684 -0.125 -0.15937 -0.4232 0.1158 0.1885 1449748 TimTec1_001640 Fc1ccc(cc1)C2C(C3C=Cc4ccccc4N3C2(C#N)C#N)C(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K13 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.071 -0.10537 -0.2798 -0.1383 -0.4516 3083110 TimTec1_001641 CS(=O)(=O)c1ccc(s1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K14 compound treatment 0.75 0.71752 1.4529 0.083 0.049054 0.1207 0.909 0.87463 2.3223 2.2494 0.8203 1649383 TimTec1_001642 Cc1ccc(s1)C2C3CCCC=C3C(C#N)C(N)C2(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K15 compound treatment -0.143 -0.17548 -0.3553 -0.143 -0.17695 -0.4355 -0.083 -0.11737 -0.3117 -0.6365 -0.9904 3083113 TimTec1_001643 CC1(C)C(c2nc(no2)c3ccc(Br)cc3)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K16 compound treatment -0.3 -0.33248 -0.6732 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.8448 -0.8668 1072463 TimTec1_001644 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K17 compound treatment 0.478 0.44552 0.9022 0.417 0.38305 0.9427 0.267 0.23263 0.6177 1.4217 0.9848 3083115 TimTec1_001645 COc1cc(/C=N/c2nonc2NC(=O)C)ccc1OC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K18 compound treatment 0.632 0.59952 1.214 0.583 0.54905 1.3512 0.286 0.25163 0.6681 1.8668 0.9645 1266444 TimTec1_001646 OC(=O)c1ccc(COc2ccccc2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K19 compound treatment 2.714 2.6815 3.0101 2.385 2.3511 3.503 3.154 3.1196 4.1289 6.1442 0.9918 1199220 TimTec1_001647 COc1ccc(cc1)C2C(C(=O)N)C2(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K20 compound treatment 0.267 0.23452 0.4749 0.5 0.46605 1.147 0.357 0.32263 0.8567 1.431 0.9487 3083117 TimTec1_001648 CCNC(=S)Nc1c(C)cccc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K21 compound treatment 0.1 0.067522 0.1367 0.538 0.50405 1.2405 0.4 0.36563 0.9708 1.3556 0.8574 3210927 TimTec1_001649 O=C/1/C(=C/c2cccc3OCOc32)/CCC\C1=C/c4cccc5OCOc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K22 compound treatment 4.067 4.0345 3.3723 0.167 0.13305 0.3275 0.167 0.13263 0.3522 2.3394 0.6868 1204849 TimTec1_001650 Oc1ccc2c(=O)c(coc2c1CN3CCCCC3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K23 mock treatment 0.133 0.10052 0.2036 0.133 0.099054 0.2438 0.214 0.17963 0.477 0.5336 0.9313 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 K24 mock treatment 0.227 0.19452 0.3939 -0.071 -0.10495 -0.2583 -0.062 -0.096374 -0.2559 -0.0694 -0.1295 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L01 compound treatment -0.353 -0.38548 -0.7806 -0.304 -0.33795 -0.8317 -0.471 -0.50537 -1.3419 -1.7056 -0.9684 1427041 TimTec1_001651 C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L02 compound treatment 0.059 0.026522 0.0537 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.1887 0.4973 1045556 TimTec1_001652 COc1ccc2[n+]([O-])cccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L03 compound treatment -0.176 -0.20848 -0.4222 -0.053 -0.086946 -0.214 -0.167 -0.20137 -0.5347 -0.676 -0.9467 3210928 TimTec1_001653 O=C(N1CCN(CC1)C2=NC(=O)/C(=C/c3cccs3)/S2)c4cc5ccccc5oc4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L04 compound treatment 0.467 0.43452 0.8799 0.4 0.36605 0.9009 0.1 0.065626 0.1743 1.1287 0.8879 3083122 TimTec1_001654 COc1ccc(/C=C/C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L05 compound treatment 0.658 0.62552 1.2666 1.5 1.4661 2.9146 1.077 1.0426 2.6699 3.9555 0.953 1566626 TimTec1_001655 Fc1ccc(cc1)C(CC(=O)c2cccs2)SCc3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L06 compound treatment 1.0 0.96752 1.9592 2.0 1.9661 3.2856 1.875 1.8406 3.4558 5.0233 0.9744 1449697 TimTec1_001656 CC1Cc2cc(OCC(=O)O)ccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L07 compound treatment 1.118 1.0855 2.0805 0.933 0.89905 2.2126 1.077 1.0426 2.6699 4.0201 0.9941 3083124 TimTec1_001657 NC1=Cc2ccccc2CN1c3ccccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L08 compound treatment 1.842 1.8095 2.6196 2.688 2.6541 3.6452 3.0 2.9656 4.0684 5.9659 0.9848 3210929 TimTec1_001658 COc1ccc(cc1)N2CC(=O)N(/N=C/c3ccccc3C(=O)O)C2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L09 compound treatment 0.0 -0.032478 -0.0658 -0.067 -0.10095 -0.2484 -0.294 -0.32837 -0.8719 -0.6848 -0.7534 1667441 TimTec1_001659 NC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L10 compound treatment 0.444 0.41152 0.8333 0.294 0.26005 0.64 -0.2 -0.23437 -0.6223 0.4913 0.4023 1921446 TimTec1_001660 CC1=CC(=O)N(CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L11 compound treatment 3.368 3.3355 3.2099 3.706 3.6721 4.0015 1.444 1.4096 3.0896 5.9473 0.9931 1703270 TimTec1_001661 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1Cc3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L12 compound treatment -1.208 -1.2405 -2.5119 -0.733 -0.76695 -1.8875 -1.133 -1.1674 -3.0997 -4.3296 -0.981 1414477 TimTec1_001662 CC(C)Cc1ccc(cc1)C(C)C(=O)NCCc2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L13 compound treatment -0.212 -0.24448 -0.495 -0.357 -0.39095 -0.9621 -0.167 -0.20137 -0.5347 -1.15 -0.9528 1436746 TimTec1_001663 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L14 compound treatment 0.304 0.27152 0.5498 0.273 0.23905 0.5883 0.636 0.60163 1.5975 1.5794 0.8829 1148985 TimTec1_001664 CCCCC1(SCCS1)c2cc(O)cc(O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L15 compound treatment 0.0 -0.032478 -0.0658 0.068 0.034054 0.0838 2.45 2.4156 3.8137 2.2122 0.5799 3083129 TimTec1_001665 Nc1cccc(c1)C2=NCCN2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L16 compound treatment 1.05 1.0175 2.0122 1.143 1.1091 2.5546 0.923 0.88863 2.3595 3.9989 0.9953 3211052 TimTec1_001666 CNC(=S)Nc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L17 compound treatment 0.125 0.092522 0.1874 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.2638 0.9866 3083131 TimTec1_001667 Cc1nc2ccc(Cl)cc2n1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L18 compound treatment 3.0 2.9675 3.1046 1.719 1.6851 3.0923 2.52 2.4856 3.85 5.8006 0.9944 1188527 TimTec1_001668 CN1CCCc2cc(ccc12)c3ccnc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L19 compound treatment 0.0 -0.032478 -0.0658 0.05 0.016054 0.0395 0.154 0.11963 0.3176 0.1682 0.5148 3211053 TimTec1_001669 CC(C)/C=c\1/[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L20 compound treatment 0.167 0.13452 0.2724 0.294 0.26005 0.64 0.188 0.15363 0.4079 0.7623 0.9454 3083134 TimTec1_001670 CCOC(=O)c1sc(NC(=O)C)c(C#N)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L21 compound treatment 0.389 0.35652 0.7219 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 0.0317 0.0342 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L22 compound treatment 0.842 0.80952 1.6392 1.6 1.5661 2.9991 1.588 1.5536 3.2242 4.5395 0.9661 1341798 TimTec1_001672 O=C(Nc1ccccc1)OCC2(C(=O)c3ccccc3C2=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L23 mock treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 0.167 0.13263 0.3522 0.4013 0.7384 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 L24 mock treatment 0.174 0.14152 0.2866 -0.4 -0.43395 -1.068 0.067 0.032626 0.0866 -0.4011 -0.3617 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M01 compound treatment 1.111 1.0785 2.0737 1.0 0.96605 2.3775 1.643 1.6086 3.2722 4.4591 0.981 3083213 TimTec1_001673 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M02 compound treatment 0.37 0.33752 0.6835 0.5 0.46605 1.147 0.167 0.13263 0.3522 1.2601 0.9126 3211055 TimTec1_001674 Clc1ccc(cc1)C(CC(=O)c2ccc(Br)cc2)C3CCCCC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M03 compound treatment 1.2 1.1675 2.1578 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 1.617 0.7097 3083215 TimTec1_001675 COc1ccc2CCC3[C@@](C)(CO)CCC[C@]3(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M04 compound treatment -0.032 -0.064478 -0.1306 0.545 0.51105 1.2577 0.286 0.25163 0.6681 1.0365 0.7248 3211056 TimTec1_001676 COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M05 compound treatment -0.182 -0.21448 -0.4343 0.917 0.88305 2.1732 1.846 1.8116 3.4344 2.9868 0.7307 1459549 TimTec1_001677 C=CCCN1C[C@@H]2CC(C1)c3cccc(=O)n3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M06 compound treatment 0.909 0.87652 1.7749 0.545 0.51105 1.2577 0.5 0.46563 1.2364 2.4647 0.985 1091851 TimTec1_001678 CC1=C(SCCO1)C(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M07 compound treatment 4.5 4.4675 3.4546 3.2 3.1661 3.8435 3.417 3.3826 4.2236 6.6521 0.9967 3083218 TimTec1_001679 OCn1nc(oc1=S)c2ccc(Cl)cc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M08 compound treatment 0.96 0.92752 1.8782 0.333 0.29905 0.736 0.737 0.70263 1.8656 2.5864 0.9413 3211058 TimTec1_001680 CN(C)c1ccc(cc1)N/2CC(=O)S\C2=N\C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M09 compound treatment 0.846 0.81352 1.6473 0.833 0.79905 1.9665 0.857 0.82263 2.1843 3.3475 0.9936 1163310 TimTec1_001681 CN(C(=O)CSc1ccccc1C(=O)O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M10 compound treatment 0.467 0.43452 0.8799 0.909 0.87505 2.1535 0.733 0.69863 1.855 2.8223 0.9486 1289766 TimTec1_001682 Cc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M11 compound treatment -0.214 -0.24648 -0.4991 -0.157 -0.19095 -0.4699 0.133 0.098626 0.2619 -0.4083 -0.5564 3211059 TimTec1_001683 O=C/1ON=C(\C1=C\C=C\c2ccccc2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M12 compound treatment 1.6 1.5675 2.4699 1.5 1.4661 2.9146 1.667 1.6326 3.2925 5.0097 0.9933 1227323 TimTec1_001684 O=C(C1C(c2cccnc2)C(C#N)(C#N)C3C=Cc4ccccc4N13)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M13 compound treatment 0.474 0.44152 0.8941 0.3 0.26605 0.6548 0.071 0.036626 0.0973 0.9504 0.8543 1914043 TimTec1_001685 CCSc1sc(CN(C)C)cc1/C=N/O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M14 compound treatment 0.176 0.14352 0.2906 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.3951 0.6899 1340838 TimTec1_001686 CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M15 compound treatment 5.0 4.9675 3.5367 3.909 3.8751 4.0568 1.5 1.4656 3.1436 6.1991 0.9946 1362482 TimTec1_001687 Nc1nonc1NC(=O)CSc2ncccc2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M16 compound treatment -0.875 -0.90748 -1.8376 -0.857 -0.89095 -2.1927 -1.5 -1.5344 -4.0741 -4.6791 -0.9399 1375046 TimTec1_001688 NNC(=O)CSCc1ccc(Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M17 compound treatment -0.552 -0.58448 -1.1835 0.083 0.049054 0.1207 0.071 0.036626 0.0973 -0.5575 -0.467 1460899 TimTec1_001689 CC(=O)Nc1nonc1N2CCCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M18 compound treatment 0.455 0.42252 0.8556 0.462 0.42805 1.0535 0.846 0.81163 2.1551 2.3464 0.9213 1065783 TimTec1_001690 CNC(=S)Nc1ccc(C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M19 compound treatment 1.938 1.9055 2.6727 1.2 1.1661 2.6192 1.083 1.0486 2.6778 4.6013 1.0 1042406 TimTec1_001691 Clc1ccc(NC(=O)NC2CCCCC2)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M20 compound treatment -0.053 -0.085478 -0.1731 0.692 0.65805 1.6195 0.294 0.25963 0.6894 1.2331 0.6972 1082102 TimTec1_001692 COc1ccc(NC(=S)Nc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M21 compound treatment 0.231 0.19852 0.402 0.25 0.21605 0.5317 0.692 0.65763 1.7462 1.5472 0.8278 3211060 TimTec1_001693 CN1C/C(=C\c2ccccc2C)/C(=O)\C(=C\c3ccccc3C)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M22 compound treatment 2.063 2.0305 2.7374 0.636 0.60205 1.4817 1.0 0.96563 2.564 3.9162 0.9711 3083226 TimTec1_001694 O=C(/C(=C\1/NC(=O)c2ccccc2N1)/C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M23 mock treatment 0.133 0.10052 0.2036 0.118 0.084054 0.2069 -0.059 -0.093374 -0.2479 0.0938 0.2458 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 M24 mock treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.3401 0.8891 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N01 compound treatment 0.647 0.61452 1.2444 0.636 0.60205 1.4817 0.462 0.42763 1.1355 2.2294 0.9938 1397605 TimTec1_001695 Cc1ccc(cc1)N(C2CCS(=O)(=O)C2)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N02 compound treatment 1.313 1.2805 2.256 0.818 0.78405 1.9296 0.818 0.78363 2.0807 3.6178 0.998 1024491 TimTec1_001696 COC(=O)c1ccc(=O)oc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N03 compound treatment 0.063 0.030522 0.0618 0.25 0.21605 0.5317 0.182 0.14763 0.392 0.569 0.8576 3211061 TimTec1_001697 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N04 compound treatment 0.857 0.82452 1.6696 0.333 0.29905 0.736 -0.2 -0.23437 -0.6223 1.0296 0.5341 3083229 TimTec1_001698 Brc1cccc(c1)C(=O)C2=CC3Cc4ccccc4C3C=C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N05 compound treatment 0.292 0.25952 0.5255 0.636 0.60205 1.4817 0.538 0.50363 1.3372 1.9309 0.9356 1440003 TimTec1_001699 CCc1cc(c2n[nH]c(CCC(=O)O)c2c3nc4ccccc4n3C)c(O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N06 compound treatment 0.03 -0.0024775 -0.005 2.375 2.3411 3.4979 2.0 1.9656 3.5441 4.0628 0.8159 3083231 TimTec1_001700 OC(=O)C1(SCCCS1)C2CCC3OCOC3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N07 compound treatment 0.263 0.23052 0.4668 0.5 0.46605 1.147 0.5 0.46563 1.2364 1.6455 0.9404 1108575 TimTec1_001701 C[N+](=Cc1ccc(C#N)cc1)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N08 compound treatment -0.133 -0.16548 -0.3351 -0.083 -0.11695 -0.2878 -0.2 -0.23437 -0.6223 -0.7189 -0.942 1363444 TimTec1_001702 OC(CN1C(=O)c2ccccc2C1=O)CN3CCN(CC3)c4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N09 compound treatment 0.385 0.35252 0.7138 0.357 0.32305 0.795 0.769 0.73463 1.9506 1.9973 0.8981 1864240 TimTec1_001703 COc1cc(/C=C(\C#N)/c2ccc(Cl)cc2)ccc1OC(=O)C3COc4ccccc4O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N10 compound treatment 1.412 1.3795 2.335 2.462 2.4281 3.5412 2.733 2.6986 3.9531 5.675 0.9787 3082142 TimTec1_001704 CC(=O)O/C(=C\c1cn(C(=O)C)c2ccccc12)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N11 compound treatment 0.769 0.73652 1.4914 1.0 0.96605 2.3775 0.583 0.54863 1.4567 3.0748 0.9724 1722000 TimTec1_001705 Cc1cccc(c1)N2C(=O)c3sc4nccc(=O)n4c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 1517994 TimTec1_001706 Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N13 compound treatment 0.563 0.53052 1.0743 0.455 0.42105 1.0362 0.25 0.21563 0.5725 1.5491 0.969 3082144 TimTec1_001707 Fc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N14 compound treatment 1.875 1.8425 2.6382 1.091 1.0571 2.4928 1.154 1.1196 2.7688 4.5609 0.9991 1606324 TimTec1_001708 CN(C)c1nc2ccc(OCCN3CCOCC3)cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N15 compound treatment 0.188 0.15552 0.3149 0.909 0.87505 2.1535 0.667 0.63263 1.6798 2.395 0.8711 3082146 TimTec1_001709 CC(CC(=O)O)n1ccnc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N16 compound treatment 2.059 2.0265 2.7354 0.545 0.51105 1.2577 -0.214 -0.24837 -0.6595 1.9247 0.6245 3211063 TimTec1_001710 CCNC(=S)Nc1ccc(F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N17 compound treatment 0.541 0.50852 1.0297 0.5 0.46605 1.147 0.64 0.60563 1.6081 2.1851 0.981 3082148 TimTec1_001711 C(CSc1nc2ccccc2o1)Sc3nc4ccccc4o3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N18 compound treatment -0.038 -0.070478 -0.1427 -0.524 -0.55795 -1.3731 -0.176 -0.21037 -0.5586 -1.1977 -0.8042 1722403 TimTec1_001712 OC(OCC1Cc2ccccc2O1)C3Cc4ccccc4O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N19 compound treatment 0.368 0.33552 0.6794 0.25 0.21605 0.5317 0.125 0.090626 0.2406 0.8382 0.9358 3211064 TimTec1_001713 COc1ccc(/C=c/2\[nH]c(=O)\c(=C/c3ccc(OC)cc3)\[nH]c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N20 compound treatment 0.643 0.61052 1.2363 0.7 0.66605 1.6392 0.214 0.17963 0.477 1.9355 0.9183 1707203 TimTec1_001714 Cc1cccc(Nc2nc3nonc3nc2Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N21 compound treatment -0.133 -0.16548 -0.3351 0.067 0.033054 0.0813 -0.267 -0.30137 -0.8002 -0.6085 -0.6983 3211065 TimTec1_001715 CC(C)(C)C1(O)C=C(O)C(=O)N1c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N22 compound treatment -0.071 -0.10348 -0.2095 0.786 0.75205 1.8508 1.556 1.5216 3.1955 2.7925 0.755 1565579 TimTec1_001716 O=C(OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3)c4cc5ccccc5oc4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N23 mock treatment -0.437 -0.46948 -0.9507 0.571 0.53705 1.3217 0.167 0.13263 0.3522 0.4175 0.2507 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 N24 mock treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0977 0.5445 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O01 compound treatment 0.733 0.70052 1.4185 0.615 0.58105 1.43 0.636 0.60163 1.5975 2.5669 0.9985 3211066 TimTec1_001717 CC1=C(C)C2C(=NC(=NC2=O)c3ccc(o3)c4ccc(cc4)C(=O)O)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O02 compound treatment 0.133 0.10052 0.2036 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.2522 -0.5077 3082153 TimTec1_001718 CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O03 compound treatment 1.167 1.1345 2.1273 0.65 0.61605 1.5161 0.533 0.49863 1.324 2.868 0.9793 1487341 TimTec1_001719 COc1ccc(NC(c2ccc(C)cc2)n3ncc4c(=O)n(C)c5ccccc5c34)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O04 compound treatment 1.789 1.7565 2.5888 1.385 1.3511 2.8094 2.417 2.3826 3.7961 5.3083 0.9856 3082155 TimTec1_001720 Cc1sc2NC(NC(=O)c2c1C)/C=C/c3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O05 compound treatment -0.769 -0.80148 -1.6229 0.0 -0.033946 -0.0835 -0.556 -0.59037 -1.5676 -1.8903 -0.8372 3211067 TimTec1_001721 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc4ccccc43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O06 compound treatment 0.895 0.86252 1.7465 0.333 0.29905 0.736 0.133 0.098626 0.2619 1.5845 0.8281 1300191 TimTec1_001722 C(Nc1ncnc2nc[nH]c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O07 compound treatment 0.875 0.84252 1.706 0.8 0.76605 1.8853 1.357 1.3226 3.0009 3.8061 0.9677 3211068 TimTec1_001723 Cc1nn(c(C)c1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O08 compound treatment 2.688 2.6555 3.0009 2.333 2.2991 3.4763 2.667 2.6326 3.9223 6.0041 0.9942 1782754 TimTec1_001724 OC(=O)c1c[nH]c2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O09 compound treatment 0.935 0.90252 1.8275 1.067 1.0331 2.4633 1.2 1.1656 2.8249 4.1082 0.9852 1165165 TimTec1_001725 C=CCn1nnnc1SCc2cccc(CSc3nnnn3CC=C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O10 compound treatment 0.389 0.35652 0.7219 0.231 0.19705 0.485 0.25 0.21563 0.5725 1.0274 0.9867 1284834 TimTec1_001726 CCc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O11 compound treatment 2.353 2.3205 2.8706 2.267 2.2331 3.4412 1.857 1.8226 3.4425 5.6317 0.9966 3209092 TimTec1_001727 OC(=O)c1ccc(N/C=C/2\C(=O)ON=C2c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O12 compound treatment 0.667 0.63452 1.2849 0.929 0.89505 2.2028 0.867 0.83263 2.2108 3.29 0.9748 1145898 TimTec1_001728 Nc1nc2CCCCCc2c(c1C#N)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O13 compound treatment 2.071 2.0385 2.7413 0.923 0.88905 2.188 1.182 1.1476 2.8032 4.4644 0.9943 3209093 TimTec1_001729 Cc1cc(C(=O)O)c(s1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O14 compound treatment 0.133 0.10052 0.2036 -0.273 -0.30695 -0.7554 0.0 -0.034374 -0.0913 -0.3713 -0.4714 1667092 TimTec1_001730 COc1ccc(cc1)c2c[nH]c(=N)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O15 compound treatment 0.136 0.10352 0.2096 -0.15 -0.18395 -0.4527 -0.062 -0.096374 -0.2559 -0.2881 -0.5138 1602686 TimTec1_001731 Nc1nonc1NC(=O)CSC2=NCCS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O16 compound treatment -0.087 -0.11948 -0.2419 0.385 0.35105 0.864 0.25 0.21563 0.5725 0.6897 0.648 1216965 TimTec1_001732 COc1ccc(cc1OC)S(=O)(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O17 compound treatment 0.043 0.010522 0.0213 0.167 0.13305 0.3275 -0.125 -0.15937 -0.4232 -0.043 -0.0802 3209094 TimTec1_001733 CC(=O)Nc1nonc1Nc2csc(CC#N)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O18 compound treatment 0.2 0.16752 0.3392 0.571 0.53705 1.3217 0.385 0.35063 0.931 1.4965 0.9059 3082865 TimTec1_001734 Cc1cccc(C)c1NS(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O19 compound treatment 0.286 0.25352 0.5134 -0.167 -0.20095 -0.4945 0.231 0.19663 0.5221 0.3123 0.3535 3209095 TimTec1_001735 OC(=O)Nc1cc(Cl)cc(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O20 compound treatment 1.429 1.3965 2.348 1.167 1.1331 2.5822 1.083 1.0486 2.6778 4.3925 0.9985 3082867 TimTec1_001736 OC(=O)c1ccc(/N=C/c2ccc(o2)c3ccc(Cl)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O21 compound treatment 1.522 1.4895 2.4162 0.133 0.099054 0.2438 2.071 2.0366 3.5913 3.6092 0.8325 1913174 TimTec1_001737 CN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O22 compound treatment 0.474 0.44152 0.8941 2.231 2.1971 3.4216 1.231 1.1966 2.8614 4.1437 0.9109 1594528 TimTec1_001738 NC(=O)c1ccc(OC2CSC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O23 mock treatment -0.053 -0.085478 -0.1731 0.188 0.15405 0.3791 0.133 0.098626 0.2619 0.2702 0.5489 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 O24 mock treatment 0.05 0.017522 0.0355 0.071 0.037054 0.0912 0.063 0.028626 0.076 0.117 0.9444 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P01 compound treatment -0.071 -0.10348 -0.2095 -0.714 -0.74795 -1.8407 -0.737 -0.77137 -2.0482 -2.3662 -0.8568 1562676 TimTec1_001739 S=c1oc(Cc2ccccc2)nn1CN3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P02 compound treatment 0.579 0.54652 1.1067 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 1.0112 0.759 1066227 TimTec1_001740 CC(=O)Nc1nc(C)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P03 compound treatment 1.0 0.96752 1.9592 3.0 2.9661 3.7714 1.364 1.3296 3.0083 5.0454 0.969 3209096 TimTec1_001741 Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1c4ccc(C)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P04 compound treatment 0.714 0.68152 1.38 0.611 0.57705 1.4202 1.375 1.3406 3.0198 3.3601 0.9305 1472764 TimTec1_001742 OCCNC(=O)c1ccc2OCCOCCOCCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P05 compound treatment 1.156 1.1235 2.117 1.5 1.4661 2.9146 1.091 1.0566 2.6884 4.4571 0.9916 1707455 TimTec1_001743 C(N1CCCc2ccccc12)c3cn4ccccc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P06 compound treatment -0.129 -0.16148 -0.327 -0.22 -0.25395 -0.625 -0.089 -0.12337 -0.3276 -0.7387 -0.9499 1631427 TimTec1_001744 COc1ccc2c(CCC3=C(C)C(=O)CCC32C)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P07 compound treatment 1.226 1.1935 2.1812 1.0 0.96605 2.3775 2.923 2.8886 4.0366 4.9625 0.9603 1684686 TimTec1_001745 N1C(Nc2cccc3cccc1c23)c4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P08 compound treatment 0.889 0.85652 1.7344 0.867 0.83305 2.0502 0.438 0.40363 1.0717 2.8038 0.9697 1244779 TimTec1_001746 C(OCc1ccccc1)C(CSc2ccccc2)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P09 compound treatment -0.158 -0.19048 -0.3857 -0.067 -0.10095 -0.2484 0.44 0.40563 1.077 0.2557 0.2184 3082946 TimTec1_001747 Clc1ccccc1/C=C/C(=O)Nc2nnc[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P10 compound treatment 1.846 1.8135 2.6218 2.0 1.9661 3.2856 1.526 1.4916 3.168 5.2397 0.9955 3209097 TimTec1_001748 O=C/1OC(=N\C1=C/c2c[nH]c3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P11 compound treatment -0.033 -0.065478 -0.1326 0.208 0.17405 0.4284 0.345 0.31063 0.8248 0.647 0.6891 1718471 TimTec1_001749 CCCc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P12 compound treatment 0.091 0.058522 0.1185 0.25 0.21605 0.5317 -0.143 -0.17737 -0.471 0.1035 0.1437 1434439 TimTec1_001750 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P13 compound treatment 1.333 1.3005 2.2724 1.24 1.2061 2.6628 1.471 1.4366 3.1159 4.6483 0.9919 3209098 TimTec1_001751 Cc1nnc(C)n1/N=C/C=C\c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P14 compound treatment -0.684 -0.71648 -1.4508 -0.5 -0.53395 -1.3141 -0.364 -0.39837 -1.0578 -2.207 -0.9919 1284591 TimTec1_001752 CS(=O)(=O)Cc1ccc(Oc2ccc(NS(=O)(=O)C)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P15 compound treatment 2.75 2.7175 3.0227 2.214 2.1801 3.4122 2.273 2.2386 3.7156 5.8604 0.9965 1689423 TimTec1_001753 COc1cc-2c(CC3N(C)CCc4c(OC)c(OC)c(OC)c2c34)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P16 compound treatment -0.091 -0.12348 -0.25 -0.2 -0.23395 -0.5758 -0.286 -0.32037 -0.8507 -0.9679 -0.9155 3082952 TimTec1_001754 CCNC(=S)N1CCOCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P17 compound treatment -0.132 -0.16448 -0.3331 -0.062 -0.095946 -0.2361 -0.231 -0.26537 -0.7046 -0.7354 -0.9031 1735540 TimTec1_001755 CCCCn1c(=O)oc2cc(Br)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P18 compound treatment 0.28 0.24752 0.5012 0.5 0.46605 1.147 0.265 0.23063 0.6124 1.3051 0.9366 3209099 TimTec1_001756 FC(F)(F)c1cccc(NC(=O)CSc2cccc3cccnc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P19 compound treatment -0.321 -0.35348 -0.7158 -0.391 -0.42495 -1.0458 1.692 1.6576 3.3133 0.8959 0.2526 3082954 TimTec1_001757 CCN1CC(=O)N(C1=S)c2ccccc2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P20 compound treatment 0.3 0.26752 0.5417 0.235 0.20105 0.4948 -0.286 -0.32037 -0.8507 0.1073 0.0955 1412266 TimTec1_001758 CC(=O)n1c2ccc(C)cc2c3nc4ccccc4nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P21 compound treatment -0.048 -0.080478 -0.163 -0.187 -0.22095 -0.5438 -0.095 -0.12937 -0.3435 -0.6064 -0.9139 3209100 TimTec1_001759 Cc1cn(C2CC(NC(=O)C(C)(C)C)C(CO)O2)c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P22 compound treatment -0.37 -0.40248 -0.815 0.75 0.71605 1.7622 0.789 0.75463 2.0037 1.7037 0.6106 1065752 TimTec1_001760 O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P23 mock treatment 0.485 0.45252 0.9163 0.174 0.14005 0.3447 -0.269 -0.30337 -0.8055 0.263 0.2074 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2067 P24 mock treatment 0.269 0.23652 0.4789 -0.529 -0.56295 -1.3854 0.0 -0.034374 -0.0913 -0.5761 -0.3922 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A01 compound treatment 1.55 1.5175 2.4358 0.789 0.75505 1.8582 2.643 2.6086 3.9108 4.7371 0.9535 3082958 TimTec1_001761 O=C1C(=Cc2cccnc2)C(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A02 compound treatment 0.167 0.13452 0.2724 0.313 0.27905 0.6868 -0.154 -0.18837 -0.5002 0.265 0.297 3209101 TimTec1_001762 COc1ccc2S/C(=C/3\OC(=S)N(C)C3=O)/N(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A03 compound treatment 0.067 0.034522 0.0699 -0.364 -0.39795 -0.9794 -0.214 -0.24837 -0.6595 -0.9058 -0.7659 1919999 TimTec1_001763 Cc1cc(Br)c(c(Br)c1)S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A04 compound treatment -0.354 -0.38648 -0.7826 -1.067 -1.1009 -2.7095 -0.818 -0.85237 -2.2633 -3.3228 -0.9189 1199633 TimTec1_001764 NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A05 compound treatment 0.083 0.050522 0.1023 0.5 0.46605 1.147 0.538 0.50363 1.3372 1.4933 0.8462 1313236 TimTec1_001765 Cc1ccc(OCC(=O)O)c(c1)c2ccno2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A06 compound treatment 0.588 0.55552 1.1249 1.1 1.0661 2.5037 0.462 0.42763 1.1355 2.7505 0.926 1074315 TimTec1_001766 Cc1ccc(cc1)c2nc3ccccc3c(=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A07 compound treatment 0.333 0.30052 0.6085 0.636 0.60205 1.4817 0.462 0.42763 1.1355 1.8623 0.9485 1096423 TimTec1_001767 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A08 compound treatment 0.8 0.76752 1.5542 0.6 0.56605 1.3931 0.615 0.58063 1.5417 2.5917 0.9988 3209102 TimTec1_001768 Cc1ccc(s1)C(=O)CSCC(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A09 compound treatment 0.364 0.33152 0.6713 0.444 0.41005 1.0092 0.692 0.65763 1.7462 1.9784 0.9307 1239893 TimTec1_001769 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A10 compound treatment 0.167 0.13452 0.2724 0.083 0.049054 0.1207 -0.167 -0.20137 -0.5347 -0.0817 -0.1335 1315182 TimTec1_001770 Cc1cccc(n1)C2Nc3ccccc3C(=O)N2CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A11 compound treatment 0.3 0.26752 0.5417 0.4 0.36605 0.9009 0.455 0.42063 1.1169 1.4777 0.9635 1522752 TimTec1_001771 COc1ccccc1c2oc3ccccc3c(=O)c2OC(=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A12 compound treatment 0.25 0.21752 0.4405 -0.333 -0.36695 -0.9031 0.091 0.056626 0.1504 -0.1803 -0.1774 1519057 TimTec1_001772 CC(NC(=O)COc1ccccc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A13 compound treatment 0.188 0.15552 0.3149 0.444 0.41005 1.0092 0.0 -0.034374 -0.0913 0.7118 0.6708 3082964 TimTec1_001773 COC(=O)c1sc2nc(C)cc(c2c1N)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A14 compound treatment 0.333 0.30052 0.6085 -0.091 -0.12495 -0.3075 0.214 0.17963 0.477 0.4492 0.5398 1723203 TimTec1_001774 NNC(=O)C(O)c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A15 compound treatment 0.467 0.43452 0.8799 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.795 0.7483 3209103 TimTec1_001775 COc1ccc(/C=C\2/SC(=S)NC2=O)cc1COc3ccc(F)cc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A16 compound treatment -1.218 -1.2505 -2.5321 -2.625 -2.6589 -6.5438 -3.0 -3.0344 -8.057 -9.8917 -0.9258 1432060 TimTec1_001776 NNC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A17 compound treatment 0.512 0.47952 0.971 0.8 0.76605 1.8853 0.692 0.65763 1.7462 2.6572 0.9673 1236095 TimTec1_001777 COc1ccc(cc1)c2cc([nH]c(=S)c2C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A18 compound treatment 0.313 0.28052 0.568 0.182 0.14805 0.3644 0.214 0.17963 0.477 0.8137 0.9846 1129328 TimTec1_001778 COc1ccccc1CCNC(=O)c2ccc(COc3ccccc3Cl)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A19 compound treatment 2.0 1.9675 2.7054 1.091 1.0571 2.4928 1.5 1.4656 3.1436 4.8161 0.9953 3083042 TimTec1_001779 Oc1ccc(Br)cc1/C=N/n2cnc3sc4CCCCc4c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A20 compound treatment 1.667 1.6345 2.5138 0.818 0.78405 1.9296 0.692 0.65763 1.7462 3.5736 0.9876 1178649 TimTec1_001780 COc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A21 compound treatment 0.308 0.27552 0.5579 0.1 0.066054 0.1626 0.214 0.17963 0.477 0.6913 0.9196 1547489 TimTec1_001781 CCOC(=O)COc1ccc(Br)cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A22 compound treatment 0.235 0.20252 0.4101 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.2902 0.9027 3209104 TimTec1_001782 CC(C)(C)S(=O)(=O)c1ccccc1/C=N/O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 A24 mock treatment 0.091 0.058522 0.1185 0.053 0.019054 0.0469 0.091 0.056626 0.1504 0.1823 0.9249 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B01 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 -0.333 -0.36737 -0.9755 -0.8832 -0.813 3083046 TimTec1_001783 N/C(=N\O)/C(=O)Nc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B02 compound treatment 0.375 0.34252 0.6936 0.667 0.63305 1.558 0.846 0.81163 2.1551 2.5442 0.9258 1679359 TimTec1_001784 OC(=O)CCCN1C(=O)CSC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B03 compound treatment -0.636 -0.66848 -1.3536 -0.2 -0.23395 -0.5758 -0.333 -0.36737 -0.9755 -1.6771 -0.9502 3209105 TimTec1_001785 CC(c1cc(Cl)ccc1[N+]#[C-])S(=O)(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B04 compound treatment -0.043 -0.075478 -0.1528 0.333 0.29905 0.736 -0.267 -0.30137 -0.8002 -0.1253 -0.1142 1620877 TimTec1_001786 CC(C)(C)c1nc(C#N)c(o1)N2CCC(CC2)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B05 compound treatment -0.436 -0.46848 -0.9486 -0.583 -0.61695 -1.5183 -0.75 -0.78437 -2.0827 -2.6268 -0.9564 1533552 TimTec1_001787 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC2=CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B06 compound treatment -0.221 -0.25348 -0.5133 -0.357 -0.39095 -0.9621 -0.333 -0.36737 -0.9755 -1.415 -0.9671 3083049 TimTec1_001788 Brc1ccc2C(C#N)C(C=Cc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B07 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 -0.077 -0.11137 -0.2957 0.3896 0.3608 1606872 TimTec1_001789 CCOC(=O)C1=C(C)N(C(=C(C#N)C1c2ccc(Br)cc2)N)c3nonc3NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B08 compound treatment 2.133 2.1005 2.7715 0.917 0.88305 2.1732 2.0 1.9656 3.5441 4.901 0.9809 3083051 TimTec1_001790 O=C(NC1=SC2=C(CCCC2)C1C#N)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B09 compound treatment 0.857 0.82452 1.6696 0.667 0.63305 1.558 1.154 1.1196 2.7688 3.462 0.9646 3209106 TimTec1_001791 CCOC(=O)c1c(N)c[nH]c1NCc2ccc(Cl)nc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B10 compound treatment 0.625 0.59252 1.1998 0.75 0.71605 1.7622 1.231 1.1966 2.8614 3.3622 0.9422 3209225 TimTec1_001792 Cc1c(/C=C/2\S/C(=N/c3ccccc3)/N(C4CCCC4)C2=O)c5ccccc5n1CC(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B11 compound treatment -0.067 -0.099478 -0.2014 -0.5 -0.53395 -1.3141 -0.059 -0.093374 -0.2479 -1.0181 -0.7529 1450803 TimTec1_001793 CCN(CC)c1nc2ccccc2c(=O)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B12 compound treatment 0.125 0.092522 0.1874 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.1022 -0.2974 3083054 TimTec1_001794 COc1ccc(cc1)c2nn(CN3CCOCC3)c(=S)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B13 compound treatment 2.235 2.2025 2.819 -0.19 -0.22395 -0.5511 1.357 1.3226 3.0009 3.0419 0.7323 1437460 TimTec1_001795 Cc1nn(c2SC(=C3C(c12)c4ccccc4OC3=O)N)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B14 compound treatment -0.263 -0.29548 -0.5983 0.455 0.42105 1.0362 -0.143 -0.17737 -0.471 -0.0191 -0.0148 1123272 TimTec1_001796 CSc1nc2ccc(cc2s1)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B15 compound treatment 3.45 3.4175 3.2313 2.308 2.2741 3.4631 3.222 3.1876 4.1544 6.2636 0.9942 3209226 TimTec1_001797 CC1CS/C(=C(/C(=O)O)\C(=O)/C=C/c2cccc(O)c2)/S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B16 compound treatment 0.55 0.51752 1.0479 0.231 0.19705 0.485 0.462 0.42763 1.1355 1.5406 0.9513 1179029 TimTec1_001798 C(Cn1c(CSc2nc3ccccc3o2)nc4ccccc14)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B17 compound treatment 0.0 -0.032478 -0.0658 0.4 0.36605 0.9009 0.3 0.26563 0.7053 0.8894 0.776 3209227 TimTec1_001799 OC(=O)C(Cc1c[nH]cn1)NC2CNN=C2c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B18 compound treatment 0.122 0.089522 0.1813 0.167 0.13305 0.3275 0.643 0.60863 1.616 1.2267 0.7395 3209228 TimTec1_001800 Cc1ccc(cc1)C2=NNC(S2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B19 compound treatment 4.867 4.8345 3.5161 3.833 3.7991 4.0366 4.167 4.1326 4.4464 6.9276 0.9955 1431685 TimTec1_001801 Fc1cccc(Cl)c1c2nc(=S)[nH]c3[nH]c(=S)[nH]c(=S)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B20 compound treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.429 0.39463 1.0478 0.8625 0.7328 1251757 TimTec1_001802 Fc1ccc(CSc2ccccc2C(=O)NC3CC3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B21 compound treatment 0.563 0.53052 1.0743 0.769 0.73505 1.809 0.867 0.83263 2.2108 2.9411 0.9637 3209229 TimTec1_001803 NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B22 compound treatment 0.4 0.36752 0.7442 0.667 0.63305 1.558 2.462 2.4276 3.82 3.5346 0.8432 1601676 TimTec1_001804 O=C(COc1ccccc1)Nc2ccc(cc2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B23 mock treatment 0.063 0.030522 0.0618 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.2388 0.523 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 B24 mock treatment -0.267 -0.29948 -0.6064 -0.154 -0.18795 -0.4625 -0.154 -0.18837 -0.5002 -0.9059 -0.9933 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C01 compound treatment 7.125 7.0925 3.786 7.6 7.5661 4.6506 8.636 8.6016 5.1195 7.8266 0.9926 1124602 TimTec1_001805 CCCC(=O)CC(C1C(=O)c2ccccc2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C02 compound treatment -0.062 -0.094478 -0.1913 -0.273 -0.30695 -0.7554 -0.182 -0.21637 -0.5745 -0.8783 -0.9072 1456543 TimTec1_001806 NC(=S)Nc1ccc(cc1)S(=O)(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C03 compound treatment 0.529 0.49652 1.0054 1.333 1.2991 2.7587 2.091 2.0566 3.6043 4.2542 0.9151 3083139 TimTec1_001807 CN(C(=S)SCc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C04 compound treatment -0.25 -0.28248 -0.572 0.833 0.79905 1.9665 0.727 0.69263 1.8391 1.8669 0.6782 3209230 TimTec1_001808 COc1ccc(cc1)C2NNC(=S)S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C05 compound treatment 1.75 1.7175 2.5655 1.692 1.6581 3.0718 1.429 1.3946 3.0747 5.0299 0.9966 1627479 TimTec1_001809 Clc1ccc2occ(c3nc4ccccc4[nH]3)c(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C06 compound treatment -0.568 -0.60048 -1.2159 0.143 0.10905 0.2684 -0.071 -0.10537 -0.2798 -0.7086 -0.5552 1585678 TimTec1_001810 CCCC(Nc1cc(Cl)cc(Cl)c1)n2nnc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C07 compound treatment -0.056 -0.088478 -0.1792 0.273 0.23905 0.5883 0.333 0.29863 0.7929 0.694 0.6916 1693611 TimTec1_001811 COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C08 compound treatment 1.692 1.6595 2.5297 1.182 1.1481 2.5991 1.583 1.5486 3.2198 4.8201 0.9938 1333990 TimTec1_001812 COc1c2COC(=O)c2c(CSc3nnnn3c4ccccc4)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C09 compound treatment 0.286 0.25352 0.5134 0.071 0.037054 0.0912 -0.333 -0.36737 -0.9755 -0.2141 -0.1936 1282090 TimTec1_001813 COc1cc2ccc(=O)oc2c(OC(=O)C)c1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C10 compound treatment 0.571 0.53852 1.0905 0.846 0.81205 1.9985 1.615 1.5806 3.248 3.6586 0.9224 1488752 TimTec1_001814 O=C(CSc1nnnn1Cc2ccccc2)Nc3ccccc3Oc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C11 compound treatment -0.882 -0.91448 -1.8518 -1.111 -1.1449 -2.8178 -0.812 -0.84637 -2.2473 -3.9934 -0.9855 3083144 TimTec1_001815 Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C3SCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C12 compound treatment 0.8 0.76752 1.5542 0.538 0.50405 1.2405 0.5 0.46563 1.2364 2.3273 0.9939 1118830 TimTec1_001816 CCc1ccc(OCC(=O)Nc2nnc[nH]2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C13 compound treatment 1.176 1.1435 2.1357 0.727 0.69305 1.7056 0.417 0.38263 1.016 2.8044 0.9617 1376257 TimTec1_001817 OC(=O)C1CCCCC1C(=O)Nc2ccc3OCCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C14 compound treatment 0.889 0.85652 1.7344 0.364 0.33005 0.8123 0.364 0.32963 0.8752 1.9756 0.9382 1783811 TimTec1_001818 CCCc1cc(=O)nc(SCC(=O)N)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C15 compound treatment 0.059 0.026522 0.0537 -0.167 -0.20095 -0.4945 -0.364 -0.39837 -1.0578 -0.8652 -0.7402 1028427 TimTec1_001819 NC(Cc1ccccc1F)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C16 compound treatment 0.375 0.34252 0.6936 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 0.0153 0.0169 1545473 TimTec1_001820 COc1ccccc1OCc2ccc(o2)C(=O)NCC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C17 compound treatment 0.042 0.0095225 0.0193 0.182 0.14805 0.3644 -0.286 -0.32037 -0.8507 -0.2696 -0.2913 3209231 TimTec1_001821 O=C1C2NN=CC2C(=O)N1Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C18 compound treatment 0.167 0.13452 0.2724 0.143 0.10905 0.2684 0.538 0.50363 1.3372 1.0843 0.7796 1165247 TimTec1_001822 CC1Cc2ccccc2N1C(=O)Nc3ccc(Cl)c(Cl)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C19 compound treatment 1.929 1.8965 2.6678 1.583 1.5491 2.9851 1.846 1.8116 3.4344 5.2466 0.9947 1627796 TimTec1_001823 COC(=O)c1ccc(CN2CCN(CC2)c3ccccc3OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C20 compound treatment 1.214 1.1815 2.1704 1.364 1.3301 2.7892 2.25 2.2156 3.7021 5.0009 0.9771 1491738 TimTec1_001824 O=C(N1CCOCC1)c2ccc(CSc3ncccn3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C21 compound treatment -0.133 -0.16548 -0.3351 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.0608 0.0958 3209232 TimTec1_001825 CN(C)c1ccc(/C=C/C(=O)C(=C2SCCS2)C(=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C22 compound treatment 0.267 0.23452 0.4749 -0.357 -0.39095 -0.9621 0.643 0.60863 1.616 0.6517 0.336 3083151 TimTec1_001826 CCN(CC)S(=O)(=O)c1ccccc1/C=N/O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C23 mock treatment -0.375 -0.40748 -0.8251 0.533 0.49905 1.2282 0.4 0.36563 0.9708 0.7932 0.4482 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 C24 mock treatment 0.0 -0.032478 -0.0658 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0799 0.2528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D01 compound treatment 5.643 5.6105 3.6264 3.727 3.6931 4.0074 3.7 3.6656 4.315 6.8987 0.9975 3209233 TimTec1_001827 CC(Oc1ccc(C)cc1)n2ccc3CCCCc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D02 compound treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 0.364 0.32963 0.8752 0.2005 0.2035 1189402 TimTec1_001828 CN(C)CCCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D03 compound treatment -1.261 -1.2935 -2.6192 -1.857 -1.8909 -4.6537 -1.231 -1.2654 -3.3599 -6.1388 -0.973 1710381 TimTec1_001829 Cc1ccc(cc1)S(=O)(=O)C(CC=C)c2cc(Cl)ccc2N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D04 compound treatment 4.6 4.5675 3.4721 4.167 4.1331 4.1216 4.667 4.6326 4.5659 7.0203 0.9939 3209234 TimTec1_001830 Cc1ccc2nc(NCc3cccnc3)c(/C=N/Cc4cccnc4)c(=O)n2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D05 compound treatment 0.118 0.085522 0.1732 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -0.5386 -0.6719 1327331 TimTec1_001831 O=C1N(C(=O)c2ccccc12)c3ccc(C#N)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D06 compound treatment 1.0 0.96752 1.9592 1.273 1.2391 2.6976 1.417 1.3826 3.0627 4.4568 0.9845 1663256 TimTec1_001832 CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D07 compound treatment 1.294 1.2615 2.2401 0.25 0.21605 0.5317 0.857 0.82263 2.1843 2.8614 0.9016 3209235 TimTec1_001833 CC(=O)/N=C/1\NC(=O)\C(=C\c2ccc(o2)c3ccc4C(=O)OCc4c3)\S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D08 compound treatment 2.563 2.5305 2.9548 1.933 1.8991 3.2425 2.786 2.7516 3.9771 5.8743 0.992 1576966 TimTec1_001834 CCOc1ccc2nc3c(=O)[nH]c(=O)nc3[nH]c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D09 compound treatment -0.143 -0.17548 -0.3553 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.5093 -0.8944 3209236 TimTec1_001835 CC1(C)COC(=N1)/C=C(\O)/c2ccncc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D10 compound treatment -0.522 -0.55448 -1.1228 -0.353 -0.38695 -0.9523 -0.143 -0.17737 -0.471 -1.47 -0.951 3082165 TimTec1_001836 Cc1ccc(cc1)/C(=N/O)/N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D11 compound treatment 2.727 2.6945 3.0147 0.722 0.68805 1.6933 0.353 0.31863 0.846 3.2066 0.9008 1734335 TimTec1_001837 Cc1cccc(c1)N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D12 compound treatment 1.048 1.0155 2.0101 1.333 1.2991 2.7587 0.867 0.83263 2.2108 4.0297 0.9909 1573706 TimTec1_001838 Clc1cccc2cccc(c12)S(=O)(=O)Nc3ccc(OCC(=O)N4CCOCC4)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D13 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.091 0.056626 0.1504 -0.2182 -0.4446 1609998 TimTec1_001839 CN(C)CCCn1c(N)c(c2nc3ccccc3[nH]2)c4nc(C#N)c(C#N)nc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D14 compound treatment 0.313 0.28052 0.568 0.182 0.14805 0.3644 0.1 0.065626 0.1743 0.6389 0.9167 3082168 TimTec1_001840 Clc1cc(C#N)ccc1CSc2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D15 compound treatment 0.0 -0.032478 -0.0658 -0.067 -0.10095 -0.2484 0.182 0.14763 0.392 0.0449 0.0958 1310660 TimTec1_001841 OC(=O)c1ccc(cc1)C2SCC(=O)N2NS(=O)(=O)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D16 compound treatment 0.063 0.030522 0.0618 -0.118 -0.15195 -0.3739 0.0 -0.034374 -0.0913 -0.2329 -0.5974 1357681 TimTec1_001842 Nn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D17 compound treatment 1.222 1.1895 2.1776 2.182 2.1481 3.3942 1.385 1.3506 3.0301 4.9663 0.9846 3082170 TimTec1_001843 CN(C)c1ccc(cc1)C2=NN(CC2NC(Cc3c[nH]cn3)C(=O)O)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D18 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 0.75 0.71563 1.9002 3.0836 0.9929 1273745 TimTec1_001844 O=C(N1CCCc2ccccc12)c3ccccc3SCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D19 compound treatment 0.714 0.68152 1.38 0.571 0.53705 1.3217 0.429 0.39463 1.0478 2.1648 0.9934 3209237 TimTec1_001845 COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2NC(=O)C(F)(F)F)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D20 compound treatment 1.063 1.0305 2.0256 0.538 0.50405 1.2405 0.692 0.65763 1.7462 2.8938 0.9816 3082173 TimTec1_001846 CC(O)C(O)C(O)C(O)C1NN=C(S1)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D21 compound treatment 0.111 0.078522 0.159 -0.071 -0.10495 -0.2583 0.13 0.095626 0.2539 0.0893 0.2257 3209358 TimTec1_001847 C(Oc1ccccc1)C2CO/C(=N\c3ccccc3)/S2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D22 compound treatment 0.04 0.0075225 0.0152 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.2953 -0.6634 1506008 TimTec1_001848 O=C(COc1ccccc1)N2CCN(CC2)C(=O)COc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D23 mock treatment 0.15 0.11752 0.238 0.389 0.35505 0.8738 0.375 0.34063 0.9044 1.1641 0.9095 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 D24 mock treatment -0.273 -0.30548 -0.6186 -0.187 -0.22095 -0.5438 0.0 -0.034374 -0.0913 -0.7238 -0.8734 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E01 compound treatment 0.5 0.46752 0.9467 0.1 0.066054 0.1626 -0.154 -0.18837 -0.5002 0.3517 0.3247 1600927 TimTec1_001849 OC(=O)C1CCCN1C(=O)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E02 compound treatment 0.5 0.46752 0.9467 1.364 1.3301 2.7892 1.077 1.0426 2.6699 3.6984 0.9303 3209359 TimTec1_001850 CS/C(=N/CC=C)/N1CCN(CC1)\C(=N/CC=C)\SC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E03 compound treatment 0.467 0.43452 0.8799 0.9 0.86605 2.1314 0.294 0.25963 0.6894 2.1366 0.8878 1599515 TimTec1_001851 C(N1CCN(Cc2cccs2)C1c3cccs3)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E04 compound treatment 0.315 0.28252 0.5721 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.1248 -0.1369 3209360 TimTec1_001852 C=CCc1nc2ccccc2c(=O)n1CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E05 compound treatment -0.026 -0.058478 -0.1184 0.2 0.16605 0.4087 -0.2 -0.23437 -0.6223 -0.1917 -0.2543 1613532 TimTec1_001853 Oc1ccc(Cl)cc1C(=O)c2cnc-3c(COc4ccccc43)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E06 compound treatment -0.118 -0.15048 -0.3047 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 -0.0183 -0.0377 3082178 TimTec1_001854 N#C/C(=C/c1cccc2ccccc12)/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E07 compound treatment 0.733 0.70052 1.4185 0.909 0.87505 2.1535 0.846 0.81163 2.1551 3.3066 0.9839 1314321 TimTec1_001855 COC1C2C=COC2=Nc3c(OC)cccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E08 compound treatment -1.5 -1.5325 -3.1032 -0.786 -0.81995 -2.0179 -1.077 -1.1114 -2.951 -4.6604 -0.9845 3082180 TimTec1_001856 CCCCc1cc(CCCC)n2nc(cc2n1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E09 compound treatment 0.077 0.044522 0.0902 0.182 0.14805 0.3644 0.571 0.53663 1.4249 1.0851 0.7364 1232294 TimTec1_001857 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(=C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E10 compound treatment 0.563 0.53052 1.0743 1.083 1.0491 2.483 1.571 1.5366 3.2091 3.9065 0.9307 1242147 TimTec1_001858 SC1=NN(C2=C(CCC2)S1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E11 compound treatment 1.0 0.96752 1.9592 0.4 0.36605 0.9009 1.0 0.96563 2.564 3.1316 0.9347 1647435 TimTec1_001859 CCSc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E12 compound treatment 2.273 2.2405 2.836 1.7 1.6661 3.0779 2.5 2.4656 3.8398 5.6313 0.9915 1075403 TimTec1_001860 OC(=O)CCCSc1nc2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E13 compound treatment 0.316 0.28352 0.5741 0.167 0.13305 0.3275 0.154 0.11963 0.3176 0.7039 0.9599 3082203 TimTec1_001861 CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc3CC(C)CCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E14 compound treatment 0.625 0.59252 1.1998 0.2 0.16605 0.4087 0.154 0.11963 0.3176 1.112 0.851 3082205 TimTec1_001862 Cc1ccn(n1)C(=S)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E15 compound treatment 0.188 0.15552 0.3149 -0.273 -0.30695 -0.7554 0.056 0.021626 0.0574 -0.2212 -0.2696 1913414 TimTec1_001863 NC(=O)CSc1nnnn1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E16 compound treatment 0.092 0.059522 0.1205 0.455 0.42105 1.0362 0.923 0.88863 2.3595 2.0301 0.7869 1534949 TimTec1_001864 CC(C)CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E17 compound treatment 0.73 0.69752 1.4124 0.5 0.46605 1.147 0.2 0.16563 0.4398 1.7316 0.9251 1920302 TimTec1_001865 Cc1sc2ncnc(SCC(=O)O)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E18 compound treatment -0.088 -0.12048 -0.244 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.3506 -0.9215 1565212 TimTec1_001866 CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E19 compound treatment 0.643 0.61052 1.2363 0.455 0.42105 1.0362 0.4 0.36563 0.9708 1.8725 0.9946 3082210 TimTec1_001867 CCOc1cccc(/C=C/2\SC(=S)N(CC)C2=O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E20 compound treatment 1.176 1.1435 2.1357 1.167 1.1331 2.5822 2.143 2.1086 3.6373 4.8238 0.9754 1608939 TimTec1_001868 O=C(N1CCOCC1)c2ccc(CSc3cccc4cccnc34)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E21 compound treatment 0.294 0.26152 0.5296 -0.167 -0.20095 -0.4945 -0.125 -0.15937 -0.4232 -0.2241 -0.2671 3082212 TimTec1_001869 Cc1cc(no1)N2C(=O)CCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E22 compound treatment 0.067 0.034522 0.0699 0.364 0.33005 0.8123 0.2 0.16563 0.4398 0.7632 0.8239 3082214 TimTec1_001870 CN(Cc1ccccc1)S(=O)(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E23 mock treatment -0.25 -0.28248 -0.572 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 -0.7153 -0.8759 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 E24 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.1299 0.6015 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F01 compound treatment 2.182 2.1495 2.7947 0.438 0.40405 0.9944 0.933 0.89863 2.3861 3.5652 0.9365 1506581 TimTec1_001871 CCCc1cc(=S)sc(N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F02 compound treatment 0.211 0.17852 0.3615 0.636 0.60205 1.4817 -0.077 -0.11137 -0.2957 0.8934 0.5751 1696777 TimTec1_001872 Cc1c(oc2ccccc12)C(=O)NC3CCS(=O)(=O)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F03 compound treatment 0.625 0.59252 1.1998 0.7 0.66605 1.6392 0.083 0.048626 0.1291 1.7136 0.8419 1274289 TimTec1_001873 COc1ccc(NC=O)c(CS(=O)(=O)c2ccc(C)cc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F04 compound treatment 1.526 1.4935 2.419 -0.385 -0.41895 -1.031 0.308 0.27363 0.7265 1.2208 0.4475 3209361 TimTec1_001874 CC(C)(C)c1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F05 compound treatment 3.259 3.2265 3.1804 3.8 3.7661 4.0276 3.462 3.4276 4.2388 6.6088 0.9929 3082218 TimTec1_001875 OC(=O)/C=C/C(=O)NN1C(=O)c2ccccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F06 compound treatment 0.478 0.44552 0.9022 2.5 2.4661 3.5595 1.071 1.0366 2.6619 4.1128 0.9068 1130638 TimTec1_001876 CC1(C)Cc2ccccc2-c3nc(SCC(=O)c4ccccc4)n(CC=C)c(=O)c31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F07 compound treatment 0.25 0.21752 0.4405 -0.077 -0.11095 -0.273 0.286 0.25163 0.6681 0.4824 0.5705 1779186 TimTec1_001877 CC(C)COC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F08 compound treatment 2.611 2.5785 2.9729 0.933 0.89905 2.2126 2.571 2.5366 3.8757 5.2315 0.9756 3209362 TimTec1_001878 O=C/1NC(=S)S\C1=C/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F09 compound treatment 0.5 0.46752 0.9467 1.333 1.2991 2.7587 2.0 1.9656 3.5441 4.1855 0.9119 3209363 TimTec1_001879 CC(C)(C)c1ccc(/C=C/2\CCCC(=C3SCCCS3)C2=O)c4OCOc41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F10 compound treatment 3.556 3.5235 3.2579 2.667 2.6331 3.636 3.667 3.6326 4.3048 6.4656 0.9933 3082222 TimTec1_001880 CN1CC=C2[C@@H](C1)[C@H](c3ccncc3)C(C#N)(C#N)C(=C2C(=O)O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F11 compound treatment 1.313 1.2805 2.256 0.625 0.59105 1.4546 1.529 1.4946 3.1708 3.9729 0.9563 1653015 TimTec1_001881 OC12OCCN(C2=CC(=O)c3ccccc31)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F12 compound treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3061 -0.8135 3082224 TimTec1_001882 Cn1cnnc1SCc2ccc(cc2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F13 compound treatment 0.611 0.57852 1.1715 0.083 0.049054 0.1207 -0.143 -0.17737 -0.471 0.4741 0.3738 3209364 TimTec1_001883 Cc1ccc(cc1)C(=O)OC2CSC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F14 compound treatment -0.107 -0.13948 -0.2824 0.385 0.35105 0.864 0.167 0.13263 0.3522 0.5391 0.553 1312775 TimTec1_001884 COc1cc(NC(=O)c2ccc(CSC3CCCCC3)cc2)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F15 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.273 0.23863 0.6336 0.4089 0.6269 3082227 TimTec1_001885 Fc1ccc(cc1Cl)C2=NNC3(C2)C(=O)Nc4ccccc43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F16 compound treatment 0.609 0.57652 1.1674 -0.5 -0.53395 -1.3141 -0.083 -0.11737 -0.3117 -0.2646 -0.1482 1110868 TimTec1_001886 CC(C)(Oc1ccc(Br)cc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F17 compound treatment 0.818 0.78552 1.5906 0.818 0.78405 1.9296 0.429 0.39463 1.0478 2.6374 0.9727 3209365 TimTec1_001887 CCCC(=O)c1ccc2=Sc3ccccc3N(=c2c1)CCCN(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F18 compound treatment 1.714 1.6815 2.5434 0.636 0.60205 1.4817 1.214 1.1796 2.8415 3.9644 0.969 3082260 TimTec1_001888 O=C(NCCOc1ccccc1c2ccccc2)c3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F19 compound treatment -0.088 -0.12048 -0.244 0.154 0.12005 0.2955 -0.312 -0.34637 -0.9197 -0.5013 -0.5031 3082232 TimTec1_001889 CCSc1nnc([nH]1)c2c(Cl)c(CC)nn2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F20 compound treatment 0.375 0.34252 0.6936 0.708 0.67405 1.6589 0.385 0.35063 0.931 1.8957 0.9363 3082235 TimTec1_001890 Fc1ccc(cc1)C(=O)CCCSc2nc3ccc(Cl)cc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F21 compound treatment -0.071 -0.10348 -0.2095 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.4592 -0.8429 1676324 TimTec1_001891 CC1=Nc2ccccc2N(CC(O)Cn3c4ccccc4c5ccccc35)C(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F22 compound treatment -0.2 -0.23248 -0.4708 0.143 0.10905 0.2684 0.176 0.14163 0.3761 0.1003 0.152 3082237 TimTec1_001892 CSc1nc2CCCCCc2cc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F23 mock treatment 0.0 -0.032478 -0.0658 0.533 0.49905 1.2282 0.25 0.21563 0.5725 1.0017 0.7383 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 F24 mock treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.2568 -0.8311 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G01 compound treatment 0.467 0.43452 0.8799 0.273 0.23905 0.5883 0.273 0.23863 0.6336 1.2135 0.9837 3082238 TimTec1_001893 NC(=O)CSc1nc(ccc1C#N)c2ccncc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G02 compound treatment 2.556 2.5235 2.9522 -0.051 -0.084946 -0.2091 2.909 2.8746 4.0307 3.9108 0.7821 3209366 TimTec1_001894 Ic1ccc(/C=C/2\SC(=N)NC2=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G03 compound treatment -0.176 -0.20848 -0.4222 -0.182 -0.21595 -0.5315 -0.091 -0.12537 -0.3329 -0.7428 -0.9825 3082240 TimTec1_001895 CN(Cc1cccs1)C(=S)SCc2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G04 compound treatment 0.0 -0.032478 -0.0658 0.6 0.56605 1.3931 0.818 0.78363 2.0807 1.9676 0.7855 3209367 TimTec1_001896 NC(=O)Cn1nnc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G05 compound treatment 3.038 3.0055 3.1163 2.0 1.9661 3.2856 2.538 2.5036 3.8591 5.9242 0.9957 3209368 TimTec1_001897 OC(=O)c1ccccc1c2ccc(/C=N/N3C(=O)C4C5CC(C=C5)C4C3=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G06 compound treatment 0.838 0.80552 1.6311 0.154 0.12005 0.2955 0.429 0.39463 1.0478 1.7173 0.8757 1473623 TimTec1_001898 CCCCC1(CC(=O)N2CCOCC2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G07 compound treatment 1.357 1.3245 2.2918 0.917 0.88305 2.1732 1.231 1.1966 2.8614 4.23 0.9925 3209369 TimTec1_001899 COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G08 compound treatment 0.0 -0.032478 -0.0658 0.818 0.78405 1.9296 1.462 1.4276 3.1072 2.87 0.7845 1265525 TimTec1_001900 Cc1cc(=O)n2nc(nc2[nH]1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G09 compound treatment -0.229 -0.26148 -0.5295 0.045 0.011054 0.0272 -0.098 -0.13237 -0.3515 -0.4929 -0.7749 3209370 TimTec1_001901 CC(C)C(O)(C(C)O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G10 compound treatment 0.563 0.53052 1.0743 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 0.6145 0.5683 3082244 TimTec1_001902 Sc1nnc(Cc2cccc3ccccc23)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G11 compound treatment 1.0 0.96752 1.9592 0.333 0.29905 0.736 0.083 0.048626 0.1291 1.6306 0.7776 3209371 TimTec1_001903 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3nc4ccc(Br)cc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G12 compound treatment 0.875 0.84252 1.706 0.769 0.73505 1.809 0.308 0.27363 0.7265 2.4489 0.9453 1779185 TimTec1_001904 CC(C)OC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G13 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 0.25 0.21563 0.5725 2.3171 0.9187 3082246 TimTec1_001905 Cc1cc(C)n(n1)C(=O)CSc2nc(C)c(C)cc2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G14 compound treatment 0.278 0.24552 0.4972 -0.071 -0.10495 -0.2583 -0.091 -0.12537 -0.3329 -0.0543 -0.0833 1137282 TimTec1_001906 O=C(Nc1ccccc1)c2ccn(n2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G15 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 -0.273 -0.30737 -0.8162 -0.2651 -0.2847 3209372 TimTec1_001907 Cc1cc(NC(=O)C(F)(F)F)n(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G16 compound treatment -0.316 -0.34848 -0.7056 -0.4 -0.43395 -1.068 -0.4 -0.43437 -1.1534 -1.6899 -0.9808 1200660 TimTec1_001908 CN(C1CCCCC1)C(=O)c2ccc(COc3ccc(C)c(C)c3)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G17 compound treatment 0.107 0.074522 0.1509 0.182 0.14805 0.3644 0.385 0.35063 0.931 0.835 0.8258 1113186 TimTec1_001909 Brc1ccc2noc(c3ccccc3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G18 compound treatment 1.114 1.0815 2.0766 0.077 0.043054 0.106 0.714 0.67963 1.8046 2.302 0.8361 1294501 TimTec1_001910 CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G19 compound treatment 1.077 1.0445 2.0398 0.917 0.88305 2.1732 1.0 0.96563 2.564 3.9127 0.9952 3209491 TimTec1_001911 COC(=O)C1=CO[C@H](C)[C@@H]2CN3CCC4(C3C[C@@H]21)C(=O)Nc5ccccc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G20 compound treatment 1.857 1.8245 2.6281 1.455 1.4211 2.8745 1.923 1.8886 3.4905 5.1921 0.9928 1332425 TimTec1_001912 Cc1nnc(SCc2ccc(cc2)C(=O)N3CCOCC3)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G21 compound treatment 0.314 0.28152 0.5701 0.313 0.27905 0.6868 0.527 0.49263 1.308 1.4808 0.9351 1920052 TimTec1_001913 OC(=O)/C=C/C(=O)NCc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G22 compound treatment -0.125 -0.15748 -0.3189 0.077 0.043054 0.106 0.133 0.098626 0.2619 0.0283 0.0663 1403707 TimTec1_001914 CC(C)(C)S(=O)(=O)c1cccc(c1)S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G23 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1346 0.5441 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 G24 mock treatment -0.286 -0.31848 -0.6449 0.2 0.16605 0.4087 0.077 0.042626 0.1132 -0.071 -0.092 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H01 compound treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.718 0.7613 3209492 TimTec1_001915 CCOC(C)n1cccc1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H02 compound treatment 0.882 0.84952 1.7202 -0.333 -0.36695 -0.9031 -0.2 -0.23437 -0.6223 0.1125 0.0551 1257360 TimTec1_001916 CC(C)Cc1nc(C#N)c(NCC=C)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H03 compound treatment 0.235 0.20252 0.4101 0.333 0.29905 0.736 0.182 0.14763 0.392 0.888 0.9556 1616013 TimTec1_001917 Cc1ccc(cc1)S(=O)(=O)c2n[nH]c3ccc(Cl)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H04 compound treatment 0.882 0.84952 1.7202 0.706 0.67205 1.654 1.417 1.3826 3.0627 3.7163 0.9572 1492803 TimTec1_001918 CC(C)OC(=O)C1=C(C)NC(=O)NC1C2CCC=CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H05 compound treatment 1.813 1.7805 2.6029 1.273 1.2391 2.6976 1.154 1.1196 2.7688 4.6588 0.9997 3082254 TimTec1_001919 NC(=N)NS(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H06 compound treatment -0.8 -0.83248 -1.6857 -0.727 -0.76095 -1.8727 -0.833 -0.86737 -2.3031 -3.3841 -0.9914 3209493 TimTec1_001920 FC(F)(F)c1cccc(NC(=O)Cn2ccc3ccccc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H07 compound treatment 0.571 0.53852 1.0905 0.357 0.32305 0.795 0.667 0.63263 1.6798 2.0584 0.9553 3082255 TimTec1_001921 CSc1nnc(C)c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H08 compound treatment 1.25 1.2175 2.2023 0.923 0.88905 2.188 0.846 0.81163 2.1551 3.779 1.0 1174278 TimTec1_001922 COc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H09 compound treatment 0.5 0.46752 0.9467 0.067 0.033054 0.0813 -0.087 -0.12137 -0.3223 0.4075 0.4061 1288259 TimTec1_001923 Cn1nc(CC(=O)NN)c2ccccc2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H10 compound treatment 0.176 0.14352 0.2906 0.143 0.10905 0.2684 0.615 0.58063 1.5417 1.2128 0.762 1396336 TimTec1_001924 COc1ccc(Cl)cc1C(=O)N2CCCC2C(=O)OCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H11 compound treatment 1.35 1.3175 2.2862 1.643 1.6091 3.0336 0.923 0.88863 2.3595 4.4337 0.9915 1259025 TimTec1_001925 COc1ccc(cc1)c2cc(nc(NC(=S)N)n2)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H12 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 -0.2 -0.23437 -0.6223 -0.0903 -0.1099 3209494 TimTec1_001926 CSc1ccccc1C(=O)NCCOc2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H13 compound treatment 0.421 0.38852 0.7867 0.154 0.12005 0.2955 0.1 0.065626 0.1743 0.7254 0.8452 3082265 TimTec1_001927 O=C(OC1CSC1)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H14 compound treatment -0.222 -0.25448 -0.5153 0.273 0.23905 0.5883 -0.182 -0.21637 -0.5745 -0.2895 -0.2984 1610378 TimTec1_001928 CCS(=O)(=O)Nc1ccc(Br)cn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H15 compound treatment 1.882 1.8495 2.6421 2.0 1.9661 3.2856 1.727 1.6926 3.3419 5.3518 0.9948 1433512 TimTec1_001929 COc1ccc2cc(C3SC(C)C(=O)N3C4CCCO4)c(Cl)nc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H16 compound treatment 8.75 8.7175 3.9128 9.692 9.6581 4.826 8.077 8.0426 5.0668 7.9707 0.9942 1347404 TimTec1_001930 CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(C1=O)C3(CCCCC3)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H17 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.0189 0.0489 1631720 TimTec1_001931 Cc1ccc(cc1)C2C=C(NC(=O)C2C#N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H18 compound treatment 0.786 0.75352 1.5258 0.909 0.87505 2.1535 2.25 2.2156 3.7021 4.2617 0.9373 3082269 TimTec1_001932 CS(=O)(=O)c1nc(n[nH]1)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H19 compound treatment -0.357 -0.38948 -0.7887 0.267 0.23305 0.5736 -0.231 -0.26537 -0.7046 -0.531 -0.4414 1458072 TimTec1_001933 C1OC(OCc2nonc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H20 compound treatment 0.556 0.52352 1.0601 0.769 0.73505 1.809 0.429 0.39463 1.0478 2.2614 0.9648 1288232 TimTec1_001934 CC(=C)CC(N)(CC(=C)C)c1ccncc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H21 compound treatment 0.421 0.38852 0.7867 -0.143 -0.17695 -0.4355 -0.045 -0.079374 -0.2108 0.0811 0.0878 1301124 TimTec1_001935 CSc1nsc(SC)c1NC(=O)OCC2CCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H22 compound treatment 0.882 0.84952 1.7202 1.0 0.96605 2.3775 1.0 0.96563 2.564 3.8461 0.987 3209495 TimTec1_001936 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H23 mock treatment 0.235 0.20252 0.4101 0.214 0.18005 0.4431 0.143 0.10863 0.2884 0.6591 0.9851 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 H24 mock treatment 0.13 0.097522 0.1975 0.893 0.85905 2.1142 0.0 -0.034374 -0.0913 1.2819 0.6032 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I01 compound treatment 0.333 0.30052 0.6085 -0.1 -0.13395 -0.3296 0.143 0.10863 0.2884 0.3275 0.4368 1268779 TimTec1_001937 Cc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I02 compound treatment 0.667 0.63452 1.2849 0.182 0.14805 0.3644 0.231 0.19663 0.5221 1.2536 0.8742 3209496 TimTec1_001938 Nc1sc(=S)n(c1c2nc3ccccc3s2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I03 compound treatment 0.4 0.36752 0.7442 0.091 0.057054 0.1404 0.2 0.16563 0.4398 0.7646 0.8731 1735247 TimTec1_001939 Cc1ccc(cc1)N(c2ccc(C)cc2)c3cccnc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I04 compound treatment 3.321 3.2885 3.1974 2.4 2.3661 3.5105 1.692 1.6576 3.3133 5.7858 0.9993 1463202 TimTec1_001940 S=c1oc2ccccc2n1Cn3c(=S)oc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I05 compound treatment 0.868 0.83552 1.6919 0.4 0.36605 0.9009 0.214 0.17963 0.477 1.7723 0.8973 1128826 TimTec1_001941 Cc1ccc(cc1C)N(Cc2ccc(cc2)C(=O)O)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I06 compound treatment 0.05 0.017522 0.0355 1.182 1.1481 2.5991 0.857 0.82263 2.1843 2.7822 0.8194 1310569 TimTec1_001942 O=C(CSc1nc2ccccc2nc1SCC(=O)N3CCCCC3)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I07 compound treatment -0.471 -0.50348 -1.0195 0.182 0.14805 0.3644 0.053 0.018626 0.0495 -0.3497 -0.3227 1383182 TimTec1_001943 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I08 compound treatment 1.375 1.3425 2.3062 1.0 0.96605 2.3775 2.905 2.8706 4.029 5.0303 0.9644 1574289 TimTec1_001944 CC(C)(C)NC(=O)CSc1nc2ccccc2nc1SCC(=O)NC(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I09 compound treatment 0.222 0.18952 0.3838 0.214 0.18005 0.4431 0.438 0.40363 1.0717 1.0962 0.8973 3209497 TimTec1_001945 COC(C)C(O)(C(C)C)C(=O)OC1=CCN2CC[C@H](O)[C@H]21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I10 compound treatment 0.867 0.83452 1.6898 0.818 0.78405 1.9296 1.357 1.3226 3.0009 3.8223 0.9682 1160311 TimTec1_001946 Cc1ccc(o1)C(=O)CSC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I11 compound treatment 1.0 0.96752 1.9592 1.6 1.5661 2.9991 1.417 1.3826 3.0627 4.6309 0.9826 1681019 TimTec1_001947 S=C(NC1CCCCC1)N2CCN(Cc3ccc4OCOc4c3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I12 compound treatment 0.364 0.33152 0.6713 0.417 0.38305 0.9427 0.545 0.51063 1.3558 1.7146 0.9619 1315095 TimTec1_001948 Cc1nnc(NCCc2ccccc2)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I13 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.1532 -0.1998 3209498 TimTec1_001949 CC1CCc2c(C#N)c(NC(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccccc5)sc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I14 compound treatment 0.444 0.41152 0.8333 0.75 0.71605 1.7622 0.357 0.32263 0.8567 1.9931 0.9361 1544670 TimTec1_001950 CCOc1ccc(cc1)c2nc3ccc(Br)cc3c(C(=O)O)c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I15 compound treatment -0.385 -0.41748 -0.8454 -0.4 -0.43395 -1.068 -0.4 -0.43437 -1.1534 -1.7706 -0.992 3209499 TimTec1_001951 Oc1ccc(cc1)c2nc3sc(nc3s2)c4ccc(O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I16 compound treatment 1.714 1.6815 2.5434 0.9 0.86605 2.1314 0.5 0.46563 1.2364 3.4128 0.9637 1375855 TimTec1_001952 Clc1ccc(Cl)c(OCc2ccc(o2)C(=O)NC3CCCC3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I17 compound treatment 0.3 0.26752 0.5417 -0.1 -0.13395 -0.3296 -0.143 -0.17737 -0.471 -0.1495 -0.1892 1710780 TimTec1_001953 Cc1ccc(cc1)C(=O)OCC2OC3C(Oc4c(C)c(=O)ncn34)C2OC(=O)c5ccc(C)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I18 compound treatment -0.889 -0.92148 -1.8659 -0.692 -0.72595 -1.7866 -0.6 -0.63437 -1.6844 -3.0813 -0.9991 1488850 TimTec1_001954 CC(C)c1ccc(OCc2ccc(o2)C(=O)N(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I19 compound treatment -0.773 -0.80548 -1.631 0.182 0.14805 0.3644 0.077 0.042626 0.1132 -0.666 -0.3976 3082282 TimTec1_001955 c1ccc(cc1)c2ccnc(c2)c3cc(ccn3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I20 compound treatment 0.563 0.53052 1.0743 0.5 0.46605 1.147 0.167 0.13263 0.3522 1.4858 0.9226 3209500 TimTec1_001956 O=S(=O)(c1ccsc1)c2ccsc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I21 compound treatment 0.417 0.38452 0.7786 -0.286 -0.31995 -0.7874 0.769 0.73463 1.9506 1.1211 0.4998 1577514 TimTec1_001957 CC1Oc2ccccc2C(=O)N1c3ccc(OC=C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I22 compound treatment 0.467 0.43452 0.8799 0.0 -0.033946 -0.0835 0.133 0.098626 0.2619 0.611 0.6628 1686206 TimTec1_001958 CC(C)(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I23 mock treatment 0.167 0.13452 0.2724 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.3405 0.6817 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 I24 mock treatment 0.308 0.27552 0.5579 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.7358 0.9763 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J01 compound treatment -0.25 -0.28248 -0.572 -0.455 -0.48895 -1.2033 -0.417 -0.45137 -1.1985 -1.7169 -0.9581 3082285 TimTec1_001959 CC(C)OC(C)n1cccc1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J02 compound treatment -0.259 -0.29148 -0.5902 0.308 0.27405 0.6745 0.333 0.29863 0.7929 0.5064 0.4232 1308224 TimTec1_001960 Cc1c(oc2ccccc12)C(=O)Nc3ccc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J03 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.353 0.31863 0.846 0.5694 0.6477 1495070 TimTec1_001961 COc1ccccc1NCC(=O)n2nc(cc2c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J04 compound treatment 0.132 0.099522 0.2015 1.083 1.0491 2.483 1.083 1.0486 2.6778 3.096 0.8465 3209501 TimTec1_001962 Cc1ccc(cc1)S(=O)(=O)/C(=C/C2=Cc3ccccc3OC2)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J05 compound treatment 2.208 2.1755 2.8067 2.091 2.0571 3.3414 2.214 2.1796 3.6807 5.6746 0.994 3082288 TimTec1_001963 Oc1cccc(/C=N/c2ccccc2C#N)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J06 compound treatment -0.357 -0.38948 -0.7887 -0.385 -0.41895 -1.031 -0.625 -0.65937 -1.7508 -2.0614 -0.9458 1558299 TimTec1_001964 CCOc1ccc(NC(=O)CN2CCCc3ccccc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J07 compound treatment 0.31 0.27752 0.562 0.0 -0.033946 -0.0835 0.188 0.15363 0.4079 0.5117 0.7317 1170983 TimTec1_001965 COC(=O)C(NC(=O)Nc1ccccc1)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J08 compound treatment 0.111 0.078522 0.159 0.692 0.65805 1.6195 0.769 0.73463 1.9506 2.153 0.8476 1183270 TimTec1_001966 CC(C)CC(=O)Nc1cccc(c1)c2nc3cc(C)ccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J09 compound treatment 0.286 0.25352 0.5134 -0.143 -0.17695 -0.4355 -0.464 -0.49837 -1.3233 -0.719 -0.4843 1047437 TimTec1_001967 CC(C(=O)O)(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J10 compound treatment 3.2 3.1675 3.1639 1.286 1.2521 2.7111 2.368 2.3336 3.7694 5.5682 0.991 3209502 TimTec1_001968 CN1C(=O)/C(=C(/C#N)\C(=O)N)/c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J11 compound treatment 0.643 0.61052 1.2363 1.071 1.0371 2.4682 1.0 0.96563 2.564 3.6191 0.9606 3082292 TimTec1_001969 CC1(O)CCOCC1NC(Cc2cc3ccccc3[nH]2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J12 compound treatment 0.412 0.37952 0.7685 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.5794 0.7368 3209503 TimTec1_001970 CN1C(=O)C2C=CC=CC2N=C1SCC(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J13 compound treatment 0.118 0.085522 0.1732 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -0.6428 -0.6842 1534000 TimTec1_001971 O=C(c1nnn2CC(=O)OC3(CCCCC3)c12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J14 compound treatment 0.4 0.36752 0.7442 0.545 0.51105 1.2577 0.417 0.38263 1.016 1.7424 0.9789 3082295 TimTec1_001972 O=C(CSCc1ccccc1)Nc2ccccc2C(=O)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J15 compound treatment 1.444 1.4115 2.3593 1.786 1.7521 3.1416 1.8 1.7656 3.3995 5.1386 0.9891 3209618 TimTec1_001973 OC(=O)CC(S/C(=N/C1CCCC=C1)/N2CCCCC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J16 compound treatment -0.185 -0.21748 -0.4404 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.117 0.137 3209619 TimTec1_001974 CC(C)CCCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J17 compound treatment 0.565 0.53252 1.0783 0.7 0.66605 1.6392 0.769 0.73463 1.9506 2.6951 0.9741 3082297 TimTec1_001975 O=C(N/C(=C\c1cccnc1)/C(=O)N2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J18 compound treatment 0.72 0.68752 1.3922 0.786 0.75205 1.8508 0.412 0.37763 1.0027 2.4513 0.9713 1185980 TimTec1_001976 COc1cc(CNC(=O)c2ccccc2SC)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J19 compound treatment -0.333 -0.36548 -0.7401 -0.467 -0.50095 -1.2329 -0.652 -0.68637 -1.8225 -2.1913 -0.9439 3082299 TimTec1_001977 c1coc(c1)c2cc(on2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J20 compound treatment 0.471 0.43852 0.888 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.6149 0.6597 3209620 TimTec1_001978 FC(F)(F)C(=O)Nc1sc2CCCCc2c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J21 compound treatment 1.143 1.1105 2.1047 1.778 1.7441 3.1358 0.923 0.88863 2.3595 4.3879 0.9853 1168141 TimTec1_001979 Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J22 compound treatment -0.3 -0.33248 -0.6732 -1.187 -1.2209 -3.0048 -1.118 -1.1524 -3.0598 -3.8901 -0.8961 1235345 TimTec1_001980 O=C(NCCC1=CCCCC1)C(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J23 mock treatment 0.2 0.16752 0.3392 0.077 0.043054 0.106 0.063 0.028626 0.076 0.3009 0.828 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 J24 mock treatment -0.143 -0.17548 -0.3553 -0.077 -0.11095 -0.273 0.083 0.048626 0.1291 -0.2882 -0.6181 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K01 compound treatment 0.2 0.16752 0.3392 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.4802 0.944 3209621 TimTec1_001981 Cc1nc2ccc(cc2n1CCc3ccccc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K02 compound treatment 5.063 5.0305 3.5462 3.1 3.0661 3.8082 1.636 1.6016 3.2662 6.1318 0.9981 3082327 TimTec1_001982 Cc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K03 compound treatment 0.625 0.59252 1.1998 0.727 0.69305 1.7056 1.308 1.2736 2.9483 3.3797 0.9359 1449100 TimTec1_001983 C[N+]1(Cc2ccccc2)CCCC1c3ccc(N)nc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K04 compound treatment 0.5 0.46752 0.9467 0.8 0.76605 1.8853 0.909 0.87463 2.3223 2.9759 0.9485 3082329 TimTec1_001984 CC(=O)On1cc(F)c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K05 compound treatment 0.633 0.60052 1.216 0.545 0.51105 1.2577 0.538 0.50363 1.3372 2.2003 0.9992 1405621 TimTec1_001985 Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K06 compound treatment 0.971 0.93852 1.9004 1.231 1.1971 2.6531 2.462 2.4276 3.82 4.8344 0.9622 3082331 TimTec1_001986 Cn1c(S)ncc1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K07 compound treatment -0.211 -0.24348 -0.493 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 -0.7136 -0.8623 1398791 TimTec1_001987 CNCC(O)c1cccc(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K08 compound treatment 1.077 1.0445 2.0398 1.182 1.1481 2.5991 1.0 0.96563 2.564 4.1586 0.9944 3209623 TimTec1_001988 COc1ccc(cc1)C2NN(CN3CCOCC3)C(=S)N2Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K09 compound treatment 0.235 0.20252 0.4101 0.583 0.54905 1.3512 0.185 0.15063 0.3999 1.2478 0.8502 1115322 TimTec1_001989 COc1ccn(C)c(=O)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K10 compound treatment 0.643 0.61052 1.2363 0.333 0.29905 0.736 0.714 0.67963 1.8046 2.1805 0.9448 3082334 TimTec1_001990 CC1=C(C)N(N=C(S)S1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K11 compound treatment -0.167 -0.19948 -0.4039 0.214 0.18005 0.4431 0.143 0.10863 0.2884 0.1892 0.2843 3209624 TimTec1_001991 O=C(C1CCCO1)N2CCN(C/C=C/c3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K12 compound treatment 1.353 1.3205 2.2886 0.563 0.52905 1.302 1.769 1.7346 3.3754 4.0218 0.9395 3082336 TimTec1_001992 CN(C)CCNc1nc(=O)[nH]nc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K13 compound treatment 0.313 0.28052 0.568 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.029 -0.0369 1514990 TimTec1_001993 Clc1ccc(cc1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K14 compound treatment 0.895 0.86252 1.7465 0.636 0.60205 1.4817 0.636 0.60163 1.5975 2.7861 0.9977 3082338 TimTec1_001994 O/C=C\1/C(=O)NC(=O)N(C1=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K15 compound treatment 0.313 0.28052 0.568 0.417 0.38305 0.9427 0.143 0.10863 0.2884 1.0388 0.913 1598606 TimTec1_001995 CC(=O)Nc1nonc1NC2=CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K16 compound treatment -0.067 -0.099478 -0.2014 -0.1 -0.13395 -0.3296 -0.091 -0.12537 -0.3329 -0.4988 -0.9781 1221200 TimTec1_001996 CC(C)CNC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K17 compound treatment -0.69 -0.72248 -1.463 -0.545 -0.57895 -1.4248 -0.462 -0.49637 -1.318 -2.4282 -0.999 3209625 TimTec1_001997 CC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K18 compound treatment 0.097 0.064522 0.1307 -0.333 -0.36695 -0.9031 0.769 0.73463 1.9506 0.6802 0.3159 1148960 TimTec1_001998 CCc1ccc(cc1)c2cc(C(=O)OC)c3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K19 compound treatment 0.6 0.56752 1.1492 0.667 0.63305 1.558 0.786 0.75163 1.9957 2.7152 0.9765 3209626 TimTec1_001999 O=C(ON1C(=O)CCC1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K20 compound treatment 0.643 0.61052 1.2363 0.333 0.29905 0.736 0.615 0.58063 1.5417 2.0288 0.9621 3082343 TimTec1_002000 CCOC(=O)CSc1nc(C)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K21 compound treatment 0.133 0.10052 0.2036 0.364 0.33005 0.8123 0.043 0.0086258 0.0229 0.5997 0.7159 3209627 TimTec1_002001 CC(NC(C(=O)O)c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K22 compound treatment 0.533 0.50052 1.0135 0.308 0.27405 0.6745 0.923 0.88863 2.3595 2.3368 0.8801 1544248 TimTec1_002002 COc1cccc(NC(=O)COC(=O)C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K23 mock treatment 0.095 0.062522 0.1266 0.133 0.099054 0.2438 0.063 0.028626 0.076 0.2577 0.9042 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 K24 mock treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 -0.308 -0.34237 -0.9091 -0.6507 -0.6805 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L01 compound treatment 0.158 0.12552 0.2542 0.533 0.49905 1.2282 0.2 0.16563 0.4398 1.1098 0.835 3209628 TimTec1_002003 CC(C)(O)/C(=C/C#N)/n1cccn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L02 compound treatment 0.133 0.10052 0.2036 0.091 0.057054 0.1404 -0.364 -0.39837 -1.0578 -0.4121 -0.3794 3209629 TimTec1_002004 COc1ccc(OCC(=O)Sc2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L03 compound treatment 0.467 0.43452 0.8799 0.267 0.23305 0.5736 0.5 0.46563 1.2364 1.5529 0.9573 3082347 TimTec1_002005 O=C(/C=C/c1ccccc1)N2CCN(Cc3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L04 compound treatment -0.067 -0.099478 -0.2014 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.4599 0.6066 1118669 TimTec1_002006 COc1cccc(c1)C(CC(=O)c2ccc(Cl)cc2)C(C#N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L05 compound treatment -0.333 -0.36548 -0.7401 -0.182 -0.21595 -0.5315 -0.091 -0.12537 -0.3329 -0.9263 -0.9549 3082349 TimTec1_002007 CC(C)OC(=O)C(C)/N=C/c1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L06 compound treatment 0.231 0.19852 0.402 0.273 0.23905 0.5883 0.077 0.042626 0.1132 0.6371 0.8831 3209630 TimTec1_002008 Clc1ccc(SC(CC(=O)C2CC2)c3ccc(Cl)cc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L07 compound treatment 0.2 0.16752 0.3392 0.875 0.84105 2.0699 0.071 0.036626 0.0973 1.447 0.6892 1021708 TimTec1_002009 c1ccc(cc1)c2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L08 compound treatment 0.474 0.44152 0.8941 0.538 0.50405 1.2405 0.769 0.73463 1.9506 2.3586 0.9516 3209631 TimTec1_002010 COC(=O)c1c(N/C=C/2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)sc4CCCCc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L09 compound treatment 0.25 0.21752 0.4405 0.143 0.10905 0.2684 0.143 0.10863 0.2884 0.5758 0.9743 1168270 TimTec1_002011 CCN(CC)c1ncn(Cc2c(Cl)cccc2Cl)c3ncnc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L10 compound treatment 2.25 2.2175 2.8257 2.429 2.3951 3.525 2.0 1.9656 3.5441 5.7128 0.9949 3209632 TimTec1_002012 COc1ccccc1OCCNC(=O)c2ccc(cc2)S(=O)(=O)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L11 compound treatment 1.7 1.6675 2.5347 1.25 1.2161 2.6734 0.615 0.58063 1.5417 3.897 0.9758 3082356 TimTec1_002013 OCC/N=C(/N1CCN(CC1)\C(=N\CCO)\c2ccc(Cl)cc2)\c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L12 compound treatment 0.95 0.91752 1.8579 1.35 1.3161 2.7755 1.625 1.5906 3.2567 4.5554 0.9765 1733839 TimTec1_002014 Cn1c(SCc2ccoc2C(=O)O)nnc1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L13 compound treatment 0.158 0.12552 0.2542 0.0 -0.033946 -0.0835 0.5 0.46563 1.2364 0.8123 0.6422 1368186 TimTec1_002015 NC(=O)CC(=O)c1c(O)c2ccccc2n(c3ccccc3)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L14 compound treatment 0.438 0.40552 0.8212 0.455 0.42105 1.0362 1.167 1.1326 2.7849 2.6802 0.8694 3082357 TimTec1_002016 Fc1ccccc1OCCNC(=O)c2ccccc2Nc3cccc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L15 compound treatment 0.625 0.59252 1.1998 -0.071 -0.10495 -0.2583 0.4 0.36563 0.9708 1.1041 0.7056 3209633 TimTec1_002017 NC(=O)/C(=C/c1ccc(Cl)cc1)/NC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L16 compound treatment 2.643 2.6105 2.9846 1.727 1.6931 3.0983 2.091 2.0566 3.6043 5.5929 0.9965 1533648 TimTec1_002018 CC(NC(=O)CSc1nn(c2ccccc2)c(=S)s1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L17 compound treatment 2.2 2.1675 2.803 2.091 2.0571 3.3414 2.167 2.1326 3.6521 5.656 0.9943 3082358 TimTec1_002019 Oc1ccc(/C=C\2/NC(=S)Nc3[nH]\c(=N\c4ccccc4)\sc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L18 compound treatment 0.077 0.044522 0.0902 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.1985 0.9843 3209634 TimTec1_002020 CN1C(=O)C2C=CC=CC2N=C1SCc3ccccc3F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L19 compound treatment 0.846 0.81352 1.6473 0.579 0.54505 1.3414 0.6 0.56563 1.5019 2.5926 0.9965 3082359 TimTec1_002021 CN(C)c1ccc(cc1)n2c(C)cc(/C=N/c3ccc(O)c(c3)C(=O)O)c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L20 compound treatment 0.611 0.57852 1.1715 2.083 2.0491 3.3366 1.143 1.1086 2.7551 4.1934 0.9354 3209635 TimTec1_002022 OC(=O)/C=C/C(=O)N1CCc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L21 compound treatment 0.118 0.085522 0.1732 0.067 0.033054 0.0813 0.053 0.018626 0.0495 0.1755 0.8881 3082361 TimTec1_002023 Fc1ccc(/C=c\2/sc3=NCCn3c2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L22 compound treatment 1.143 1.1105 2.1047 1.357 1.3231 2.7824 0.857 0.82263 2.1843 4.0826 0.9919 1356390 TimTec1_002024 Cc1ccc(OCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.0803 0.2613 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 L24 mock treatment 0.111 0.078522 0.159 0.3 0.26605 0.6548 -0.267 -0.30137 -0.8002 0.0078 0.0075 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M01 compound treatment 1.867 1.8345 2.6337 0.25 0.21605 0.5317 0.214 0.17963 0.477 2.1029 0.7706 1265733 TimTec1_002025 CCOC(=O)c1c(C)c(sc1N)C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M02 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.056 -0.090374 -0.24 -0.1511 -0.5778 3209636 TimTec1_002026 Oc1ccc(/C=C/2\SC(=N)NC2=O)cc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M03 compound treatment 0.421 0.38852 0.7867 3.0 2.9661 3.7714 0.8 0.76563 2.0329 3.8053 0.8736 3082390 TimTec1_002027 Cc1ccc(NC(=O)OC(C)(C)C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M04 compound treatment 1.111 1.0785 2.0737 0.5 0.46605 1.147 0.273 0.23863 0.6336 2.2253 0.9072 3209637 TimTec1_002028 COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M05 compound treatment 0.458 0.42552 0.8617 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.835 0.7636 3082392 TimTec1_002029 CC(=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M06 compound treatment 1.526 1.4935 2.419 1.227 1.1931 2.6488 1.846 1.8116 3.4344 4.9087 0.9884 3209638 TimTec1_002030 CN(C)C(=O)CSc1nnc(o1)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M07 compound treatment 0.182 0.14952 0.3028 0.833 0.79905 1.9665 1.071 1.0366 2.6619 2.847 0.8567 1286462 TimTec1_002031 CN1C2N=CN(CCCO)C2C(=O)N(C)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M08 compound treatment 1.0 0.96752 1.9592 0.4 0.36605 0.9009 1.071 1.0366 2.6619 3.1881 0.9306 1699709 TimTec1_002032 COc1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3C)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M09 compound treatment 1.75 1.7175 2.5655 1.0 0.96605 2.3775 1.429 1.3946 3.0747 4.629 0.994 1409515 TimTec1_002033 CC(=O)Oc1ccn(C)c(=O)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M10 compound treatment 0.214 0.18152 0.3676 0.091 0.057054 0.1404 0.071 0.036626 0.0973 0.3494 0.8621 1211785 TimTec1_002034 CC1(C)Oc2ccc(NC(=O)C3(CCCC3)c4ccccc4)cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M11 compound treatment 0.273 0.24052 0.487 1.222 1.1881 2.6433 0.083 0.048626 0.1291 1.8819 0.6993 1344646 TimTec1_002035 Cc1occc1C(=O)Nc2ccc(F)c(F)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M12 compound treatment 2.417 2.3845 2.8972 1.2 1.1661 2.6192 2.182 2.1476 3.6614 5.2988 0.9898 1915457 TimTec1_002036 O=c1[nH]nc(SCc2ccccc2)c(=S)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M13 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.4782 0.7129 1068232 TimTec1_002037 COC(=O)Nc1c(C)cc(C)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M14 compound treatment 0.3 0.26752 0.5417 0.1 0.066054 0.1626 0.357 0.32263 0.8567 0.9012 0.8779 1147050 TimTec1_002038 Clc1ccc(OCc2ccc(o2)C(=O)NC3CCOC3=O)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M15 compound treatment 0.24 0.20752 0.4202 0.231 0.19705 0.485 0.294 0.25963 0.6894 0.9206 0.9775 1216899 TimTec1_002039 Clc1ccccc1C(=O)c2cc(Br)ccc2NC(=O)CSC3=NCCS3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M16 compound treatment 1.56 1.5275 2.4427 0.182 0.14805 0.3644 0.364 0.32963 0.8752 2.126 0.8114 1413128 TimTec1_002040 CCCc1ccc(OCc2ccc(o2)C(=O)NCc3cccnc3)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M17 compound treatment 0.429 0.39652 0.8029 0.091 0.057054 0.1404 -0.154 -0.18837 -0.5002 0.2559 0.2675 3082399 TimTec1_002041 CC(=O)OCC(=O)Nc1ccccc1C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M18 compound treatment 0.783 0.75052 1.5198 1.267 1.2331 2.6914 2.214 2.1796 3.6807 4.5564 0.948 1538207 TimTec1_002042 O=C(COC(=O)c1c2CCCCc2nc3ccccc13)Nc4nc5ccccc5s4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M19 compound treatment 0.421 0.38852 0.7867 0.727 0.69305 1.7056 0.786 0.75163 1.9957 2.5912 0.9455 1322184 TimTec1_002043 CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M20 compound treatment -0.143 -0.17548 -0.3553 -0.4 -0.43395 -1.068 -0.308 -0.34237 -0.9091 -1.3466 -0.9307 3209758 TimTec1_002044 CN(Cc1cccs1)C(=S)SCCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M21 compound treatment 0.417 0.38452 0.7786 0.25 0.21605 0.5317 0.286 0.25163 0.6681 1.1423 0.9885 1690142 TimTec1_002045 CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M22 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.077 -0.11137 -0.2957 -0.5155 -0.8428 3082402 TimTec1_002046 CC(=O)OCC(=O)Nc1cccc(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M23 mock treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.067 0.032626 0.0866 -0.1145 -0.488 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 M24 mock treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.091 0.056626 0.1504 0.1427 0.6177 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N01 compound treatment 0.5 0.46752 0.9467 0.545 0.51105 1.2577 0.5 0.46563 1.2364 1.9865 0.9924 3209759 TimTec1_002047 Nc1nc(cc(=S)s1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N02 compound treatment 0.316 0.28352 0.5741 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.7477 0.7486 1028245 TimTec1_002048 Clc1ccc(SC(=O)c2ccco2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N03 compound treatment 0.059 0.026522 0.0537 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.2887 -0.6085 1713032 TimTec1_002049 COC(=O)c1ccccc1NC(=O)Cc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N04 compound treatment 0.16 0.12752 0.2582 -0.167 -0.20095 -0.4945 0.167 0.13263 0.3522 0.0669 0.1014 3083578 TimTec1_002050 Brc1ccc(cc1)C(C#N)C(CC#N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N05 compound treatment 0.5 0.46752 0.9467 0.6 0.56605 1.3931 0.143 0.10863 0.2884 1.5174 0.888 3209760 TimTec1_002051 OC(=O)/C=C/C(=O)N1CCN(CC1)C(=O)\C=C\C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N06 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 -0.062 -0.096374 -0.2559 -0.6716 -0.7614 3209761 TimTec1_002052 CCc1ccc(/C=C/2\CN(C)C/C(=C\c3ccc(CC)cc3)/C2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N07 compound treatment 4.955 4.9225 3.5298 3.846 3.8121 4.0401 2.375 2.3406 3.7732 6.549 0.9985 1389451 TimTec1_002053 Nc1ccc2c(c1)nc(c3ccccc3)c4cc(N)ccc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N08 compound treatment 0.938 0.90552 1.8336 1.706 1.6721 3.0825 0.333 0.29863 0.7929 3.2961 0.8973 3209762 TimTec1_002054 Fc1ccc(cc1)N2C(=O)NC(=O)/C(=C\Nc3ccccc3)/C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N09 compound treatment 0.24 0.20752 0.4202 0.5 0.46605 1.147 0.36 0.32563 0.8646 1.404 0.9382 1139527 TimTec1_002055 OC(=O)c1ccc(cc1)N2Cc3ccc(Br)cc3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N10 compound treatment 0.158 0.12552 0.2542 0.267 0.23305 0.5736 0.467 0.43263 1.1487 1.1411 0.8718 1168036 TimTec1_002056 Cn1c(=S)n(CN2CCC3(CC2)OCCO3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N11 compound treatment 1.231 1.1985 2.1856 1.462 1.4281 2.8808 2.0 1.9656 3.5441 4.9713 0.9818 1535531 TimTec1_002057 COC1CC2C(C(OC2=O)C(=O)O)C(OC)C1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N12 compound treatment 0.071 0.038522 0.078 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.1808 0.9805 1408618 TimTec1_002058 CCS(=O)(=O)N(CC(=O)O)c1ccc(OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N13 compound treatment 0.176 0.14352 0.2906 0.818 0.78405 1.9296 0.5 0.46563 1.2364 1.9956 0.8639 1306524 TimTec1_002059 CCOC(=O)CSC1C(=O)Nc2ccccc2N=C1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N14 compound treatment -0.143 -0.17548 -0.3553 0.333 0.29905 0.736 0.056 0.021626 0.0574 0.2529 0.3087 1728948 TimTec1_002060 CCOC(=O)NC1c2ccccc2Sc3ccc(Cl)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N15 compound treatment 0.333 0.30052 0.6085 0.308 0.27405 0.6745 0.211 0.17663 0.469 1.0115 0.9894 1597862 TimTec1_002061 Oc1ccc(=O)n(CNc2nccs2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N16 compound treatment 0.688 0.65552 1.3274 0.9 0.86605 2.1314 0.364 0.32963 0.8752 2.5022 0.941 3209763 TimTec1_002062 COc1ccc(cc1)c2n[nH]c(SCC(=O)N(C3CCCCC3)C4CCCCC4)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N17 compound treatment 2.429 2.3965 2.9021 1.0 0.96605 2.3775 0.714 0.67963 1.8046 4.0901 0.9825 3209764 TimTec1_002063 Cc1ccc(cc1)C2=CC(SC(=N)N2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N18 compound treatment 0.156 0.12352 0.2501 -0.5 -0.53395 -1.3141 -0.611 -0.64537 -1.7136 -1.6036 -0.7377 3083579 TimTec1_002064 Fc1ccc(CSc2ccccc2C(=O)NCc3ccco3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N19 compound treatment 2.385 2.3525 2.884 2.167 2.1331 3.3857 3.533 3.4986 4.2623 6.0806 0.9871 3209765 TimTec1_002065 NC1=Nn2c(nnc2SC3(C1C#N)C(=O)Nc4ccccc43)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N20 compound treatment -0.643 -0.67548 -1.3678 -0.222 -0.25595 -0.6299 -0.786 -0.82037 -2.1783 -2.411 -0.9105 1495217 TimTec1_002066 CC(=C)CC1NC2CC(C)(C)C1c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N21 compound treatment -0.176 -0.20848 -0.4222 -0.4 -0.43395 -1.068 -0.65 -0.68437 -1.8172 -1.9095 -0.8883 1163918 TimTec1_002067 COc1ccc(c(O)c1)c2nc(N)ncc2c3cscn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N22 compound treatment -0.118 -0.15048 -0.3047 -0.267 -0.30095 -0.7406 0.25 0.21563 0.5725 -0.273 -0.2773 1657100 TimTec1_002068 CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N23 mock treatment 0.125 0.092522 0.1874 0.235 0.20105 0.4948 0.056 0.021626 0.0574 0.427 0.8023 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 N24 mock treatment -0.187 -0.21948 -0.4444 0.467 0.43305 1.0658 -0.083 -0.11737 -0.3117 0.1788 0.1495 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O01 compound treatment 0.647 0.61452 1.2444 0.692 0.65805 1.6195 1.833 1.7986 3.4246 3.6306 0.9105 3083580 TimTec1_002069 OC(=O)[C@@H]1CSC(N1)c2coc3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O02 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 0.909 0.87463 2.3223 3.4567 0.9921 3209766 TimTec1_002070 Cc1ccc(cc1)/C(=N\C#N)/NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O03 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0606 -0.4262 3083581 TimTec1_002071 CCOC(=O)Nc1ccc(C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O04 compound treatment -0.176 -0.20848 -0.4222 0.182 0.14805 0.3644 0.5 0.46563 1.2364 0.6804 0.5017 3209767 TimTec1_002072 O=C(NCc1ccccc1)/C=C/c2ccc(C#N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O05 compound treatment -0.244 -0.27648 -0.5598 0.583 0.54905 1.3512 0.267 0.23263 0.6177 0.8135 0.5124 1190059 TimTec1_002073 CNC1C2CN3CCC(O2)C13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O06 compound treatment 0.75 0.71752 1.4529 2.208 2.1741 3.4089 2.154 2.1196 3.6441 4.9109 0.9449 1479488 TimTec1_002074 Cn1c(Sc2cnn(c3ccccc3)c(=O)c2Br)nnc1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O07 compound treatment -0.238 -0.27048 -0.5477 2.692 2.6581 3.6469 0.882 0.84763 2.2507 3.0888 0.7149 3487465 TimTec1_002075 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O08 compound treatment 0.692 0.65952 1.3355 0.545 0.51105 1.2577 0.692 0.65763 1.7462 2.5053 0.9892 3083582 TimTec1_002076 CN(C)C(=O)CSc1nnc(c2cccc(F)c2)n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O09 compound treatment 0.533 0.50052 1.0135 0.727 0.69305 1.7056 0.5 0.46563 1.2364 2.2837 0.9769 1278782 TimTec1_002077 COc1ccc2c3CCN4CC5C(C)OC=C(OC(=O)C)[C@H]5C[C@H]4c3[nH]c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O10 compound treatment 1.4 1.3675 2.3257 0.917 0.88305 2.1732 0.846 0.81163 2.1551 3.8417 0.9994 3083583 TimTec1_002078 O=C(ON1C(=O)CCC1=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O11 compound treatment 0.056 0.023522 0.0476 0.357 0.32305 0.795 -0.067 -0.10137 -0.2692 0.3311 0.3938 1523507 TimTec1_002079 NC(=O)c1sc2nc(ccc2c1N)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O12 compound treatment 0.429 0.39652 0.8029 0.417 0.38305 0.9427 0.5 0.46563 1.2364 1.7217 0.9839 3083584 TimTec1_002080 CCOC(=O)c1cnc2cccc[n+]2c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O13 compound treatment 0.1 0.067522 0.1367 0.231 0.19705 0.485 0.154 0.11963 0.3176 0.5423 0.9105 1224089 TimTec1_002081 O=C(Nc1cccc(NC(=O)C2CC2)c1)C3CC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O14 compound treatment -0.444 -0.47648 -0.9648 -0.2 -0.23395 -0.5758 -0.455 -0.48937 -1.2994 -1.6397 -0.9545 3083585 TimTec1_002082 Fc1c(F)c(F)c(OCc2ccc(o2)C(=O)N3CCOCC3)c(F)c1F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O15 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.0618 0.1377 1612278 TimTec1_002083 CC(=O)Nc1nonc1NC(=O)c2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O16 compound treatment 0.0 -0.032478 -0.0658 -0.286 -0.31995 -0.7874 -0.143 -0.17737 -0.471 -0.7645 -0.8311 1443254 TimTec1_002084 Clc1ccc(OCc2ccc(o2)C(=O)NCc3cccc(Cl)c3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O17 compound treatment -0.139 -0.17148 -0.3472 1.0 0.96605 2.3775 0.938 0.90363 2.3993 2.5574 0.7532 1195533 TimTec1_002085 CC(=O)OCC(=O)Nc1ccccc1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O18 compound treatment 0.333 0.30052 0.6085 0.542 0.50805 1.2503 0.923 0.88863 2.3595 2.4355 0.8893 1402999 TimTec1_002086 Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O19 compound treatment -0.211 -0.24348 -0.493 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 0.0876 0.0983 1194370 TimTec1_002087 C=CCON1C(N(CC1=O)C(=O)Nc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O20 compound treatment -0.077 -0.10948 -0.2217 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.0184 0.0645 3209769 TimTec1_002088 COc1ccc(Sc2cccs2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O21 compound treatment -0.133 -0.16548 -0.3351 0.333 0.29905 0.736 -0.045 -0.079374 -0.2108 0.1098 0.1314 3209770 TimTec1_002089 COc1ccc(CC(C)(N)C(=O)O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O22 compound treatment 0.125 0.092522 0.1874 0.769 0.73505 1.809 1.923 1.8886 3.4905 3.1679 0.8049 3083586 TimTec1_002090 C=CCNC(=S)C(=O)Nc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O23 mock treatment 0.143 0.11052 0.2238 -0.357 -0.39095 -0.9621 0.077 0.042626 0.1132 -0.3609 -0.363 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 O24 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.1786 -0.5667 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P01 compound treatment 0.0 -0.032478 -0.0658 0.133 0.099054 0.2438 -1.167 -1.2014 -3.1899 -1.7389 -0.5434 3083588 TimTec1_002091 Fc1ccc(SCSc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P02 compound treatment -0.7 -0.73248 -1.4832 -0.071 -0.10495 -0.2583 0.308 0.27363 0.7265 -0.586 -0.3505 3209771 TimTec1_002092 COc1cc(cc(OC)c1OC)C(=O)Sc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P03 compound treatment -0.176 -0.20848 -0.4222 0.067 0.033054 0.0813 0.2 0.16563 0.4398 0.0571 0.0929 1455929 TimTec1_002093 Clc1ccc(OCC(=O)N2CCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P04 compound treatment 0.059 0.026522 0.0537 0.182 0.14805 0.3644 -0.25 -0.28437 -0.7551 -0.1946 -0.2316 3209887 TimTec1_002094 Cc1ccccc1C(C#N)C(CC#N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P05 compound treatment -0.333 -0.36548 -0.7401 -0.818 -0.85195 -2.0967 -0.909 -0.94337 -2.5049 -3.084 -0.9208 3209888 TimTec1_002095 NS(=O)(=O)c1ccc(/N=C/c2ccc(C#N)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P06 compound treatment 0.231 0.19852 0.402 0.273 0.23905 0.5883 0.154 0.11963 0.3176 0.7551 0.968 1275062 TimTec1_002096 OC(=O)C1(CC2CC3C1)CC(C2)(C3)n4cnc(Cl)n4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P07 compound treatment 2.462 2.4295 2.9155 0.455 0.42105 1.0362 2.75 2.7156 3.9609 4.5683 0.9089 3209889 TimTec1_002097 C/C(=N\n1c(n[nH]c1=O)c2ccccc2)/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P08 compound treatment 2.667 2.6345 2.9934 1.769 1.7351 3.1293 0.718 0.68363 1.8152 4.5829 0.976 3209890 TimTec1_002098 CC(=O)N1c2ccccc2CCc3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P09 compound treatment -0.222 -0.25448 -0.5153 -0.143 -0.17695 -0.4355 0.444 0.40963 1.0877 0.079 0.0617 1360532 TimTec1_002099 O=C(C1CCCNC1=O)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P10 compound treatment 0.176 0.14352 0.2906 0.375 0.34105 0.8393 0.357 0.32263 0.8567 1.147 0.9295 3083595 TimTec1_002100 Cc1nnc(SCc2c(C)cc(C)cc2C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P11 compound treatment 1.136 1.1035 2.098 1.4 1.3661 2.8236 0.0 -0.034374 -0.0913 2.7888 0.7925 1439208 TimTec1_002101 CC(C)C1C(O)C(=O)C2C3CCCC(C)(C)C3CC(OC(=O)C)C2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P12 compound treatment 0.45 0.41752 0.8455 1.04 1.0061 2.4293 1.214 1.1796 2.8415 3.5312 0.9213 1739919 TimTec1_002102 COc1ccc(NC(=O)Nc2ccc(cc2)N3CCCC3=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P13 compound treatment -0.182 -0.21448 -0.4343 -0.375 -0.40895 -1.0064 -0.154 -0.18837 -0.5002 -1.1206 -0.9301 3209891 TimTec1_002103 C/C(=N/c1ccc(cc1)S(=O)(=O)N2CCOCC2)/Nc3ccc(C(=O)O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P14 compound treatment -0.687 -0.71948 -1.4569 -0.75 -0.78395 -1.9293 -0.6 -0.63437 -1.6844 -2.9275 -0.9935 3083596 TimTec1_002104 FC(F)(F)c1cc(NCCC(=O)c2ccccc2)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P15 compound treatment 2.75 2.7175 3.0227 2.5 2.4661 3.5595 2.3 2.2656 3.7311 5.9544 0.9962 1614491 TimTec1_002105 Oc1nn(CNc2ccc(F)cc2)c(=O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P16 compound treatment 0.571 0.53852 1.0905 0.727 0.69305 1.7056 0.25 0.21563 0.5725 1.9449 0.9244 3209892 TimTec1_002106 CC(C)CC1C(=NN(C(=S)c2ccc(C)cc2)C1(C)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P17 compound treatment 0.157 0.12452 0.2521 1.182 1.1481 2.5991 0.818 0.78363 2.0807 2.8475 0.8528 3209893 TimTec1_002107 OC(=O)c1ccccc1C2SCC(=O)N2NC(=S)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P18 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.3757 0.7353 1488668 TimTec1_002108 CC(C)(C)NC(=O)c1ccccc1SCc2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P19 compound treatment 0.4 0.36752 0.7442 -0.364 -0.39795 -0.9794 -0.167 -0.20137 -0.5347 -0.4445 -0.3314 3209894 TimTec1_002109 CCOC(=O)C1=C(Sc2nnc(n2N=C1N)C(F)(F)F)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P20 compound treatment 1.0 0.96752 1.9592 0.385 0.35105 0.864 1.0 0.96563 2.564 3.1102 0.9311 1730773 TimTec1_002110 CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P21 compound treatment 0.059 0.026522 0.0537 0.143 0.10905 0.2684 0.667 0.63263 1.6798 1.1558 0.6791 1494523 TimTec1_002111 COc1cc(cc(OC)c1OC)C(=O)n2c(SCc3ccc(F)cc3)nc4ccccc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P22 compound treatment 1.25 1.2175 2.2023 1.235 1.2011 2.6574 0.81 0.77563 2.0595 3.9948 0.9939 3209895 TimTec1_002112 COC(=O)c1c(NC(=O)Nc2ccccc2)sc3CCCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P23 mock treatment -0.083 -0.11548 -0.2338 0.125 0.091054 0.2241 0.143 0.10863 0.2884 0.1609 0.371 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2068 P24 mock treatment 0.238 0.20552 0.4162 -0.125 -0.15895 -0.3912 -0.143 -0.17737 -0.471 -0.2575 -0.3478 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A01 compound treatment -0.824 -0.85648 -1.7343 -0.818 -0.85195 -2.0967 -0.875 -0.90937 -2.4146 -3.6059 -0.9912 1644449 TimTec1_004929 COc1cc2CN(C)C(Cc3ccc(OC(=O)C)cc3)c2cc1OBr 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A02 compound treatment -0.286 -0.31848 -0.6449 0.3 0.26605 0.6548 0.429 0.39463 1.0478 0.6107 0.4381 3085801 TimTec1_004930 CCn1c(nc2ccccc12)c3nc4ccccc4n3CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A03 compound treatment 1.095 1.0625 2.0579 0.5 0.46605 1.147 1.0 0.96563 2.564 3.3306 0.9565 3211933 TimTec1_004931 CCOC(=O)/C=C(\C)/NC1CC(C)(C)NC(C)(C)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A04 compound treatment 1.308 1.2755 2.2518 0.455 0.42105 1.0362 0.727 0.69263 1.8391 2.9601 0.9591 3085802 TimTec1_004932 CO[C@H]1O[C@H](CO)C(=O)C(=C1N)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A05 compound treatment 0.661 0.62852 1.2727 0.182 0.14805 0.3644 0.385 0.35063 0.931 1.4827 0.9161 3211934 TimTec1_004933 O=c1sc2ccccc2n1COc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A06 compound treatment 1.696 1.6635 2.5322 2.083 2.0491 3.3366 2.692 2.6576 3.9341 5.6597 0.9849 1219039 TimTec1_004934 CN1CCN(Cc2c3ccccc3cc4ccccc24)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A07 compound treatment 0.278 0.24552 0.4972 1.083 1.0491 2.483 1.154 1.1196 2.7688 3.3192 0.8846 3085803 TimTec1_004935 Cc1noc(C)c1C(=O)Nc2nnc(SCC(=O)O)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A08 compound treatment 2.857 2.8245 3.0589 0.3 0.26605 0.6548 0.429 0.39463 1.0478 2.7491 0.8333 1640299 TimTec1_004936 CN(Cc1ccc2OCOc2c1)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A09 compound treatment 0.75 0.71752 1.4529 1.5 1.4661 2.9146 1.857 1.8226 3.4425 4.5091 0.9515 1531940 TimTec1_004937 OC(C(=O)c1ccccc1)c2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A10 compound treatment 2.938 2.9055 3.0852 1.333 1.2991 2.7587 2.286 2.2516 3.7231 5.5235 0.9922 3211935 TimTec1_004938 Cn1nnnc1c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A11 compound treatment 3.538 3.5055 3.2535 1.75 1.7161 3.1154 2.929 2.8946 4.0391 6.009 0.9932 1334202 TimTec1_004939 CC(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(Oc4ccccc4)c(C)oc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A12 compound treatment 4.0 3.9675 3.3585 3.7 3.6661 3.9998 4.0 3.9656 4.4018 6.7897 0.994 1403452 TimTec1_004940 COc1ccccc1c2nn(CN(c3ccccc3)c4ccccc4)c(=S)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A13 compound treatment 1.0 0.96752 1.9592 0.643 0.60905 1.4989 0.667 0.63263 1.6798 2.9663 0.9939 1575737 TimTec1_004941 O=C(c1ccc2OCCCOc2c1)c3ccc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A14 compound treatment 0.632 0.59952 1.214 0.417 0.38305 0.9427 0.467 0.43263 1.1487 1.9084 0.9945 1152651 TimTec1_004942 O[C@@H](C1CC2CCN1CC2C=C)c3cnc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A15 compound treatment -0.3 -0.33248 -0.6732 0.25 0.21605 0.5317 0.059 0.024626 0.0654 -0.044 -0.0511 1401869 TimTec1_004943 CC1(C)CC2(CCCN(CC#N)C2)CCO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A16 compound treatment 1.222 1.1895 2.1776 0.818 0.78405 1.9296 0.636 0.60163 1.5975 3.2936 0.9923 1670175 TimTec1_004944 Cc1nc2c(sc3nc4CCCCc4c(c5ccco5)c32)c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A17 compound treatment 1.0 0.96752 1.9592 -0.5 -0.53395 -1.3141 0.231 0.19663 0.5221 0.6739 0.2789 1247373 TimTec1_004945 Brc1ccnc(N2C(=O)c3ccccc3C2=O)c1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A18 compound treatment 0.35 0.31752 0.643 1.231 1.1971 2.6531 2.0 1.9656 3.5441 3.9492 0.8828 3211937 TimTec1_004946 Nc1c(sc2nc(ccc12)c3cccs3)C(=O)c4ccc(Br)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A19 compound treatment -0.25 -0.28248 -0.572 0.273 0.23905 0.5883 0.077 0.042626 0.1132 0.0748 0.0903 3085804 TimTec1_004947 CC(=C)C(=O)N1C(COC1=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A20 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 -0.1 -0.13437 -0.3568 -0.125 -0.2912 1254800 TimTec1_004948 CNc1nc(OC)cc(OC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A21 compound treatment 1.154 1.1215 2.1151 1.0 0.96605 2.3775 1.2 1.1656 2.8249 4.2247 0.9929 3211938 TimTec1_004949 O=C(NCc1ccco1)/C(=C/C=C\c2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A22 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 -0.19 -0.22437 -0.5958 -0.5396 -0.8192 1033657 TimTec1_004950 CS(=O)(=O)c1nc2ccccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A23 mock treatment -0.133 -0.16548 -0.3351 0.154 0.12005 0.2955 0.125 0.090626 0.2406 0.1161 0.2287 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 A24 mock treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.3766 0.5819 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B01 compound treatment 0.52 0.48752 0.9872 0.571 0.53705 1.3217 0.467 0.43263 1.1487 1.9963 0.9931 3211939 TimTec1_004951 CC(C)(C)C(=O)Nc1nccs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B02 compound treatment 0.375 0.34252 0.6936 0.417 0.38305 0.9427 0.545 0.51063 1.3558 1.7275 0.9645 3211940 TimTec1_004952 O=S(=O)(/N=C(\Nc1cccc2ccccc12)/c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B03 compound treatment 2.857 2.8245 3.0589 1.4 1.3661 2.8236 1.667 1.6326 3.2925 5.2972 0.998 1143395 TimTec1_004953 CN(C)c1nc2n(C)c(=O)[nH]c(=O)c2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B04 compound treatment -0.105 -0.13748 -0.2784 0.455 0.42105 1.0362 -0.182 -0.21637 -0.5745 0.1058 0.087 3085810 TimTec1_004954 CCOC(=O)c1cn(nc1C(F)(F)F)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B05 compound treatment 0.682 0.64952 1.3152 0.545 0.51105 1.2577 0.846 0.81163 2.1551 2.7297 0.9678 3211941 TimTec1_004955 CCc1[o+]c(cc2CCCCc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B06 compound treatment 0.122 0.089522 0.1813 0.038 0.0040537 0.01 0.313 0.27863 0.7398 0.5376 0.7057 1673469 TimTec1_004956 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B07 compound treatment 2.478 2.4455 2.9218 3.917 3.8831 4.0589 4.5 4.4656 4.5281 6.6446 0.9849 3211942 TimTec1_004957 O=C/1CCCC\C1=C\Nc2cccc(N/C=C\3/CCCCC3=O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B08 compound treatment 0.692 0.65952 1.3355 -0.263 -0.29695 -0.7308 1.083 1.0486 2.6778 1.8952 0.6152 1541165 TimTec1_004958 Cc1nonc1NC(=O)Nc2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B09 compound treatment 0.063 0.030522 0.0618 0.211 0.17705 0.4357 0.286 0.25163 0.6681 0.673 0.8412 1429667 TimTec1_004959 COc1cccc(C(N2CCCC2)c3cc4OCOc4cc3O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B10 compound treatment -0.263 -0.29548 -0.5983 -0.556 -0.58995 -1.4519 0.5 0.46563 1.2364 -0.4699 -0.2351 3085814 TimTec1_004960 CC(=O)Nc1sc(C)c(C)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B11 compound treatment 1.429 1.3965 2.348 0.95 0.91605 2.2544 1.238 1.2036 2.8695 4.314 0.9941 1366449 TimTec1_004961 CN(C)c1ccc(cc1)C2CC(C)(Oc3cc4OCOc4cc23)N5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B12 compound treatment 0.294 0.26152 0.5296 -0.467 -0.50095 -1.2329 0.083 0.048626 0.1291 -0.3315 -0.2459 3085816 TimTec1_004962 CC1=NNC(=O)C1C(C(C#N)C#N)c2ccccc2F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B13 compound treatment 0.966 0.93352 1.8903 0.615 0.58105 1.43 1.0 0.96563 2.564 3.3973 0.973 1019517 TimTec1_004963 COc1cc(cc(OC)c1O)C2C3C(COC3=O)Cc4c(O)c5OCOc5cc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B14 compound treatment -0.059 -0.091478 -0.1852 -0.091 -0.12495 -0.3075 -0.417 -0.45137 -1.1985 -0.9764 -0.7805 1563233 TimTec1_004964 CCSc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc3ccc(C)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B15 compound treatment -0.4 -0.43248 -0.8757 -0.308 -0.34195 -0.8415 -0.182 -0.21637 -0.5745 -1.3232 -0.9848 3085858 TimTec1_004965 COc1cnc(SC)n(C)c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B16 compound treatment 2.96 2.9275 3.0921 0.143 0.10905 0.2684 0.313 0.27863 0.7398 2.3673 0.7419 1621047 TimTec1_004966 Cn1c(=O)[nH]c(=O)c2n(CC(O)COc3ccc(Cl)cc3Cl)c(Br)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B17 compound treatment -0.087 -0.11948 -0.2419 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.1447 0.3218 1547656 TimTec1_004967 CCOc1nc2ccccc2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B18 compound treatment 0.072 0.039522 0.08 0.571 0.53705 1.3217 0.611 0.57663 1.5311 1.6933 0.8365 1446595 TimTec1_004968 CC(C)c1oc2cc(O)ccc2c(=O)c1c3nc4ccccc4n3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B19 compound treatment 2.778 2.7455 3.0324 4.9 4.8661 4.2784 4.071 4.0366 4.4211 6.7734 0.9875 2747 TimTec1_004969 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B20 compound treatment 3.0 2.9675 3.1046 1.923 1.8891 3.236 3.333 3.2986 4.1945 6.0824 0.9906 1295276 TimTec1_004970 NC(=S)c1[nH]nc2c1[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B21 compound treatment 0.059 0.026522 0.0537 0.111 0.077054 0.1896 -0.286 -0.32037 -0.8507 -0.3506 -0.4016 1170984 TimTec1_004971 Cc1ccc(SC(CC(=O)c2ccc(cc2)C(C)(C)C)C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B22 compound treatment 0.067 0.034522 0.0699 -0.067 -0.10095 -0.2484 -0.5 -0.53437 -1.4189 -0.9223 -0.6395 3085864 TimTec1_004972 CCCCC1SC(=NNC1=O)/N=C/c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B23 mock treatment -0.238 -0.27048 -0.5477 -0.412 -0.44595 -1.0975 -0.45 -0.48437 -1.2861 -1.6924 -0.9523 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 B24 mock treatment 0.0 -0.032478 -0.0658 0.214 0.18005 0.4431 0.167 0.13263 0.3522 0.4212 0.7392 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C01 compound treatment 0.654 0.62152 1.2585 0.167 0.13305 0.3275 0.267 0.23263 0.6177 1.2723 0.8837 1262842 TimTec1_004973 CCOC(=O)C1(CCN(c2ccccc2C1=O)S(=O)(=O)c3ccc(C)cc3)C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C02 compound treatment 0.057 0.024522 0.0497 0.3 0.26605 0.6548 0.455 0.42063 1.1169 1.0515 0.8116 1630883 TimTec1_004974 Cn1c(nc2ccccc12)P(=O)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C03 compound treatment -0.118 -0.15048 -0.3047 -0.154 -0.18795 -0.4625 -0.357 -0.39137 -1.0392 -1.043 -0.8857 3211943 TimTec1_004975 CCc1cccc(NC(=O)OC2CCN(C)CC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C04 compound treatment 0.905 0.87252 1.7668 0.929 0.89505 2.2028 1.214 1.1796 2.8415 3.9324 0.9816 3085867 TimTec1_004976 Oc1ccccc1/N=C/c2ccncc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C05 compound treatment 0.714 0.68152 1.38 1.583 1.5491 2.9851 1.786 1.7516 3.3886 4.4767 0.948 1684419 TimTec1_004977 CC(=O)Nc1ccc2n(CC=C)c(=O)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C06 compound treatment 0.667 0.63452 1.2849 0.538 0.50405 1.2405 0.846 0.81163 2.1551 2.7022 0.9655 3085869 TimTec1_004978 CN1CCN(Cc2c(Cl)cccc2Cl)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C07 compound treatment 0.25 0.21752 0.4405 0.154 0.12005 0.2955 -0.067 -0.10137 -0.2692 0.2695 0.4531 1544605 TimTec1_004979 Cc1ccc(F)c2[nH]cc3c(=O)n(nc3c12)c4ccccc4Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C08 compound treatment 0.769 0.73652 1.4914 0.636 0.60205 1.4817 0.917 0.88263 2.3436 3.0696 0.975 1692460 TimTec1_004980 CSc1ccc(CN2CCOCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C09 compound treatment -0.187 -0.21948 -0.4444 -0.083 -0.11695 -0.2878 -0.136 -0.17037 -0.4524 -0.6839 -0.9821 1697399 TimTec1_004981 CC(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)C(=O)ON4C(=O)CCC4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C10 compound treatment 1.529 1.4965 2.4211 0.375 0.34105 0.8393 0.813 0.77863 2.0674 3.0761 0.9343 1553247 TimTec1_004982 Nc1nc(c(Cl)s1)S(=O)(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C11 compound treatment 0.8 0.76752 1.5542 0.667 0.63305 1.558 0.154 0.11963 0.3176 1.9802 0.8906 1170357 TimTec1_004983 CC(C)(C)OC(=O)N1CCCC1C(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc5OCCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C12 compound treatment 0.5 0.46752 0.9467 0.462 0.42805 1.0535 0.077 0.042626 0.1132 1.2201 0.8587 1143084 TimTec1_004984 O=C(CSCc1c[nH]c2ccccc12)Nc3ccc4ccccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C13 compound treatment 2.414 2.3815 2.896 0.0 -0.033946 -0.0835 1.765 1.7306 3.3722 3.5707 0.8032 1113621 TimTec1_004985 S=C(N1CCOCC1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C14 compound treatment 0.059 0.026522 0.0537 0.091 0.057054 0.1404 0.545 0.51063 1.3558 0.8949 0.656 3211944 TimTec1_004986 OC[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)c3ccc(cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C15 compound treatment -0.176 -0.20848 -0.4222 -0.25 -0.28395 -0.6988 0.538 0.50363 1.3372 0.1249 0.0797 1673684 TimTec1_004987 COc1nc(nc(n1)N2CCc3ccccc23)N4CCc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C16 compound treatment 0.684 0.65152 1.3193 0.333 0.29905 0.736 0.538 0.50363 1.3372 1.9587 0.9708 3085875 TimTec1_004988 CCc1nc(SC)c(C#N)c2CCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C17 compound treatment 0.409 0.37652 0.7624 0.333 0.29905 0.736 0.462 0.42763 1.1355 1.5207 0.9791 1436730 TimTec1_004989 CC1(C)CC(=O)C(C(=C1)O)C2(O)C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C18 compound treatment 1.368 1.3355 2.3006 1.667 1.6331 3.0525 2.462 2.4276 3.82 5.2961 0.98 1271503 TimTec1_004990 COc1ccc(OC)c(c1)C2C(=C(N)Oc3cc(C)oc(=O)c23)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C19 compound treatment 0.286 0.25352 0.5134 0.571 0.53705 1.3217 0.846 0.81163 2.1551 2.3037 0.893 3085916 TimTec1_004991 CC[n+]1ccc(/C=C/c2ccc(OC)c(OC)c2OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C20 compound treatment 0.286 0.25352 0.5134 0.273 0.23905 0.5883 0.154 0.11963 0.3176 0.8194 0.9721 3085918 TimTec1_004992 Nc1nc(OCC(F)(F)F)cc(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C21 compound treatment 0.063 0.030522 0.0618 -0.083 -0.11695 -0.2878 -0.045 -0.079374 -0.2108 -0.2522 -0.6965 3211998 TimTec1_004993 CC1CCN(CC1)C(=O)/C(=C/C=C\c2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C22 compound treatment -0.333 -0.36548 -0.7401 -0.143 -0.17695 -0.4355 0.133 0.098626 0.2619 -0.5275 -0.5876 3085922 TimTec1_004994 Cc1nc2ccccc2c(=O)n1/N=C/c3ccc4ncccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C23 mock treatment 0.389 0.35652 0.7219 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.6199 0.7277 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 C24 mock treatment -0.312 -0.34448 -0.6975 -0.308 -0.34195 -0.8415 0.0 -0.034374 -0.0913 -0.9413 -0.8582 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D01 compound treatment 1.621 1.5885 2.4839 0.1 0.066054 0.1626 0.923 0.88863 2.3595 2.8902 0.8427 1018493 TimTec1_004995 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D02 compound treatment 0.278 0.24552 0.4972 0.083 0.049054 0.1207 0.2 0.16563 0.4398 0.6106 0.9051 1571869 TimTec1_004996 Cc1ccc(cc1)S(=O)(=O)NC(=O)SC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D03 compound treatment 0.0 -0.032478 -0.0658 0.286 0.25205 0.6203 0.182 0.14763 0.392 0.5465 0.7418 1513997 TimTec1_004997 Cc1cccc(Oc2ncc(F)c(Oc3cccc(C)c3)n2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D04 compound treatment 0.857 0.82452 1.6696 0.417 0.38305 0.9427 0.636 0.60163 1.5975 2.4305 0.9739 1365828 TimTec1_004998 CSc1nc2NC(=CC(c3ccccc3)n2n1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D05 compound treatment 0.556 0.52352 1.0601 0.3 0.26605 0.6548 0.545 0.51063 1.3558 1.7729 0.9628 3085925 TimTec1_004999 CCc1[o+]c(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D06 compound treatment -0.231 -0.26348 -0.5335 -0.538 -0.57195 -1.4076 -0.462 -0.49637 -1.318 -1.8816 -0.9405 1921582 TimTec1_005000 Cc1cc(C)n(n1)C(=O)c2ccc(cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D07 compound treatment 0.579 0.54652 1.1067 0.15 0.11605 0.2856 0.143 0.10863 0.2884 0.9704 0.8232 3211999 TimTec1_005001 O=C/1CCCC\C1=C\Nc2ccc(N/C=C\3/CCCCC3=O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D08 compound treatment -0.632 -0.66448 -1.3455 -0.615 -0.64895 -1.5971 -0.8 -0.83437 -2.2155 -2.978 -0.9781 1174633 TimTec1_005002 CC(NC(=O)c1cccc(N)c1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D09 compound treatment -0.176 -0.20848 -0.4222 -0.286 -0.31995 -0.7874 1.0 0.96563 2.564 0.782 0.288 1210964 TimTec1_005003 COc1ccc(cc1)C(C)c2cc3OCOc3cc2OCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D10 compound treatment 0.652 0.61952 1.2545 0.556 0.52205 1.2848 0.571 0.53663 1.4249 2.2887 0.9984 3212000 TimTec1_005004 Clc1ccc(NC(=O)c2cccs2)nc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D11 compound treatment 4.05 4.0175 3.3689 4.0 3.9661 4.0803 3.071 3.0366 4.0968 6.6661 0.9961 1124331 TimTec1_005005 CN(C)c1ccc(cc1)C(N2CCCCC2)c3cc4OCOc4cc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D12 compound treatment -0.333 -0.36548 -0.7401 0.938 0.90405 2.2249 0.0 -0.034374 -0.0913 0.8046 0.3429 1007160 TimTec1_005006 NC(=N)Nc1nc2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D13 compound treatment 0.088 0.055522 0.1124 -0.333 -0.36695 -0.9031 0.143 0.10863 0.2884 -0.29 -0.3037 3085929 TimTec1_005007 Cn1c(=O)n(C)c2nc([nH]c2c1=O)[n+]3ccc(cc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D14 compound treatment 0.188 0.15552 0.3149 0.917 0.88305 2.1732 0.5 0.46563 1.2364 2.1503 0.8533 1272092 TimTec1_005008 Cn1c(=O)[nH]c(=O)c2n(CC(O)COc3ccc4ccccc4c3)c(S)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D15 compound treatment -0.214 -0.24648 -0.4991 -0.071 -0.10495 -0.2583 -0.182 -0.21637 -0.5745 -0.769 -0.9568 1371696 TimTec1_005009 OC(=O)Cn1ccsc1=N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D16 compound treatment -0.143 -0.17548 -0.3553 0.083 0.049054 0.1207 0.182 0.14763 0.392 0.0909 0.1674 3085931 TimTec1_005010 CCOC(=O)N(c1ccccc1)S(=O)(=O)c2ccccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D17 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.462 0.42763 1.1355 1.2798 0.7923 1391232 TimTec1_005011 CCOc1nc2ccccc2c(=O)n1CCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D18 compound treatment 1.667 1.6345 2.5138 1.2 1.1661 2.6192 1.846 1.8116 3.4344 4.9464 0.9898 1600779 TimTec1_005012 NC(=O)c1c(oc2ccc(O)cc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D19 compound treatment -0.737 -0.76948 -1.5581 0.478 0.44405 1.0928 -0.214 -0.24837 -0.6595 -0.6494 -0.3224 3085934 TimTec1_005013 Cn1cnnc1SC/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D20 compound treatment -0.059 -0.091478 -0.1852 0.5 0.46605 1.147 0.429 0.39463 1.0478 1.1602 0.7416 3212001 TimTec1_005014 N(=c/1\[nH]c2c(ccc3ccccc23)s1)\c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 1.059 1.0246 2.6458 1.4413 0.5443 1597367 TimTec1_005015 OC(=O)C(CC(=O)c1ccc(Cl)cc1)SCc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D22 compound treatment 2.588 2.5555 2.9643 2.235 2.2011 3.4238 2.0 1.9656 3.5441 5.7343 0.9972 3212002 TimTec1_005016 N1N=C(SC=C1c2ccccc2)/N=C/c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D23 mock treatment 0.0 -0.032478 -0.0658 0.176 0.14205 0.3496 0.071 0.036626 0.0973 0.22 0.5966 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 D24 mock treatment 0.5 0.46752 0.9467 -0.556 -0.58995 -1.4519 0.067 0.032626 0.0866 -0.2417 -0.1392 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E01 compound treatment -0.217 -0.24948 -0.5052 -0.429 -0.46295 -1.1393 -1.211 -1.2454 -3.3068 -2.8586 -0.8089 1071315 TimTec1_005017 COc1ccc2c3CCCC(=O)c3ccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E02 compound treatment 0.409 0.37652 0.7624 0.267 0.23305 0.5736 -0.187 -0.22137 -0.5878 0.432 0.3855 1454628 TimTec1_005018 Oc1ccc(C(=O)COc2ccccc2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E03 compound treatment 0.235 0.20252 0.4101 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.0834 -0.1323 3085938 TimTec1_005019 CCOC(=O)Nc1nc2c(Cl)cccc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E04 compound treatment 1.0 0.96752 1.9592 0.455 0.42105 1.0362 1.0 0.96563 2.564 3.2097 0.9471 1030338 TimTec1_005020 COC(=O)c1nc[nH]c1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E05 compound treatment 0.507 0.47452 0.9609 0.273 0.23905 0.5883 0.615 0.58063 1.5417 1.7845 0.9345 3085974 TimTec1_005021 CCOC(=O)n1c(=O)sc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E06 compound treatment 2.438 2.4055 2.9058 1.727 1.6931 3.0983 2.231 2.1966 3.6909 5.5974 0.9947 3085976 TimTec1_005022 CN1CCN(CC2CCC=CC2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E07 compound treatment 0.313 0.28052 0.568 0.364 0.33005 0.8123 0.462 0.42763 1.1355 1.4525 0.9637 1140829 TimTec1_005023 CN(C)S(=O)(=O)c1ccc(C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E08 compound treatment 2.889 2.8565 3.0694 1.917 1.8831 3.232 2.833 2.7986 3.998 5.9463 0.9931 1363499 TimTec1_005024 CCCN(CCO)CC1CCC=CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E09 compound treatment 0.214 0.18152 0.3676 0.154 0.12005 0.2955 -0.056 -0.090374 -0.24 0.2443 0.4616 1427526 TimTec1_005025 O=c1c(Oc2ccccc2)coc3cc(OCc4ccccc4)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E10 compound treatment 0.0 -0.032478 -0.0658 0.364 0.33005 0.8123 0.118 0.083626 0.222 0.5592 0.6621 1637231 TimTec1_005026 COC1(CCCC2(CCC1)C(=O)O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E11 compound treatment 1.2 1.1675 2.1578 -0.448 -0.48195 -1.1861 2.071 2.0366 3.5913 2.6345 0.605 1442714 TimTec1_005027 CCOC(=O)c1ccc(o1)c2coc3cc(O)cc(O)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E12 compound treatment 3.692 3.6595 3.2905 3.455 3.4211 3.9271 4.2 4.1656 4.4549 6.7391 0.9926 1234769 TimTec1_005028 COc1ccc(cc1)c2cc(NC(=O)Nc3ccccc3)n(n2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E13 compound treatment 0.167 0.13452 0.2724 0.5 0.46605 1.147 1.9 1.8656 3.474 2.8252 0.7701 1381033 TimTec1_005029 COc1cc(Cl)cc(C(=O)O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E14 compound treatment 0.065 0.032522 0.0659 0.55 0.51605 1.27 0.778 0.74363 1.9745 1.9113 0.8138 1056436 TimTec1_005030 CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E15 compound treatment 0.938 0.90552 1.8336 0.727 0.69305 1.7056 0.286 0.25163 0.6681 2.4291 0.9372 1074483 TimTec1_005031 CCN(C(=O)Nc1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E16 compound treatment 0.448 0.41552 0.8414 -0.182 -0.21595 -0.5315 -0.312 -0.34637 -0.9197 -0.352 -0.2598 3212003 TimTec1_005032 Cc1s/c(=N/c2ccccc2)/[nH]c1c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E17 compound treatment 0.529 0.49652 1.0054 0.9 0.86605 2.1314 0.75 0.71563 1.9002 2.9081 0.9606 3212004 TimTec1_005033 C(=N/c1cc(nn1c2ccccc2)c3ccccc3)\c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E18 compound treatment 4.933 4.9005 3.5264 3.417 3.3831 3.9152 4.385 4.3506 4.5008 6.895 0.995 3085984 TimTec1_005034 COc1ccc(/C=C/2\C(=NC(=NC2=O)S)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E19 compound treatment 0.313 0.28052 0.568 0.273 0.23905 0.5883 0.063 0.028626 0.076 0.7115 0.8663 3212005 TimTec1_005035 CCc1ccc(NC(=O)CSc2nncn2C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E20 compound treatment 0.222 0.18952 0.3838 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.7319 0.9833 3085985 TimTec1_005036 Cc1cc(nc(N)n1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E21 compound treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 -0.333 -0.36737 -0.9755 -0.3793 -0.3584 3212006 TimTec1_005037 Cc1ccc(cc1)C(=O)N/C(=C\C=C/c2ccccc2)/C(=O)NCC3CCCO3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E22 compound treatment 0.556 0.52352 1.0601 0.364 0.33005 0.8123 0.5 0.46563 1.2364 1.7948 0.9862 3085988 TimTec1_005038 Oc1ccc(/C=N\C2c3ccccc3-c4ccccc24)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E23 mock treatment 0.214 0.18152 0.3676 -0.114 -0.14795 -0.3641 0.0 -0.034374 -0.0913 -0.0507 -0.0965 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 E24 mock treatment 0.474 0.44152 0.8941 0.429 0.39505 0.9722 0.571 0.53663 1.4249 1.9002 0.978 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F01 compound treatment 0.514 0.48152 0.975 0.467 0.43305 1.0658 0.588 0.55363 1.47 2.027 0.9835 3212007 TimTec1_005039 C[n+]1c(/C=C/Nc2ccccc2)sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F02 compound treatment -0.353 -0.38548 -0.7806 0.182 0.14805 0.3644 -0.167 -0.20137 -0.5347 -0.549 -0.5415 3085989 TimTec1_005040 Cn1c(=O)[nH]c(=O)c2n3CCCC(c3nc12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F03 compound treatment -0.353 -0.38548 -0.7806 -0.667 -0.70095 -1.7251 0.154 0.11963 0.3176 -1.2632 -0.658 3212008 TimTec1_005041 Clc1ccc(cc1)c2nc3sc4CCCCc4c3c(=O)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F04 compound treatment 0.788 0.75552 1.5299 0.385 0.35105 0.864 0.625 0.59063 1.5683 2.2875 0.9713 1188459 TimTec1_005042 OC(CN(Cc1ccccc1)Cc2ccccc2)Cn3c4ccccc4c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F05 compound treatment 0.25 0.21752 0.4405 0.545 0.51105 1.2577 0.571 0.53663 1.4249 1.8031 0.9242 3085992 TimTec1_005043 COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c3cc(Cl)cc(Cl)c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F06 compound treatment -0.045 -0.077478 -0.1569 1.067 1.0331 2.4633 1.647 1.6126 3.2756 3.2227 0.7858 1464296 TimTec1_005044 CCCOC(=O)c1c(N)sc2CCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F07 compound treatment 0.778 0.74552 1.5096 1.5 1.4661 2.9146 2.25 2.2156 3.7021 4.6917 0.9483 3085994 TimTec1_005045 CC1(C)CC(=O)C/C(=N\CC(=O)O)/C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F08 compound treatment 0.714 0.68152 1.38 0.333 0.29905 0.736 0.75 0.71563 1.9002 2.3187 0.9422 3212009 TimTec1_005046 COc1cccc(c1)c2nnc(o2)c3ccc(NC(=O)C(F)(F)F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F09 compound treatment 0.615 0.58252 1.1796 0.429 0.39505 0.9722 1.235 1.2006 2.8661 2.8971 0.8919 1692415 TimTec1_005047 COc1ccccc1C(C2=C(O)COC2=O)c3cc4OCOc4cc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F10 compound treatment 0.0 -0.032478 -0.0658 0.75 0.71605 1.7622 0.692 0.65763 1.7462 1.9876 0.8009 1261046 TimTec1_005048 O=C(Nc1nccs1)c2ccccc2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F11 compound treatment 0.444 0.41152 0.8333 0.6 0.56605 1.3931 0.467 0.43263 1.1487 1.9486 0.9799 1427389 TimTec1_005049 Oc1cc2OCOc2cc1C(Nc3ccccn3)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F12 compound treatment 0.393 0.36052 0.73 0.222 0.18805 0.4628 0.368 0.33363 0.8859 1.2001 0.9697 1182617 TimTec1_005050 CC(C)(C)C(=O)C1C2CCC1C(O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F13 compound treatment -0.033 -0.065478 -0.1326 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.3807 -0.8199 1471843 TimTec1_005051 Cn1c(SCC(=O)OCC(=O)c2ccc(Br)cc2)nc3n(C)c(=O)[nH]c(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F14 compound treatment 0.389 0.35652 0.7219 0.182 0.14805 0.3644 -0.083 -0.11737 -0.3117 0.4472 0.5161 1227820 TimTec1_005052 CC1CCN(CC1)C(=O)COc2ccc(Br)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F15 compound treatment 0.211 0.17852 0.3615 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.235 0.5982 1067946 TimTec1_005053 Cc1nnc(o1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F16 compound treatment 0.375 0.34252 0.6936 -0.273 -0.30695 -0.7554 -0.214 -0.24837 -0.6595 -0.4165 -0.3416 3212010 TimTec1_005054 CCOC(=O)N(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F17 compound treatment 2.792 2.7595 3.0372 4.909 4.8751 4.2801 5.308 5.2736 4.6948 6.9352 0.9849 1743351 TimTec1_005055 CCOC(=O)CNc1nc(N)n[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F18 compound treatment -0.115 -0.14748 -0.2986 -0.125 -0.15895 -0.3912 0.357 0.32263 0.8567 0.0963 0.0975 3212069 TimTec1_005056 Sc1nnc2c3cc(Br)ccc3n(CC=C)c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F19 compound treatment 1.0 0.96752 1.9592 1.182 1.1481 2.5991 1.267 1.2326 2.9027 4.3076 0.9877 3086039 TimTec1_005057 OC(=O)c1ccc(Sc2ccccn2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F20 compound treatment 1.571 1.5385 2.4503 1.545 1.5111 2.9533 2.417 2.3826 3.7961 5.3115 0.984 3212070 TimTec1_005058 CC1SC(=NNC1=O)/N=C/c2ccc(cc2)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F21 compound treatment 0.231 0.19852 0.402 -0.143 -0.17695 -0.4355 -0.043 -0.077374 -0.2054 -0.1379 -0.2199 1338088 TimTec1_005059 Cc1ccc(cc1)C(=O)CC(SC2CCCCC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F22 compound treatment 0.7 0.66752 1.3517 1.0 0.96605 2.3775 0.158 0.12363 0.3283 2.3426 0.8504 3212071 TimTec1_005060 Cc1c(/N=c/2\scc(c3ccccc3)n2c4ccccc4)c(=O)n(c5ccccc5)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F23 mock treatment 0.188 0.15552 0.3149 0.2 0.16605 0.4087 0.214 0.17963 0.477 0.6931 0.9865 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 F24 mock treatment 0.133 0.10052 0.2036 0.286 0.25205 0.6203 0.091 0.056626 0.1504 0.5625 0.8396 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G01 compound treatment 0.52 0.48752 0.9872 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.6882 0.667 3086042 TimTec1_005061 CCOC(=O)C1=C(O)C(=O)N(C1)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G02 compound treatment 1.375 1.3425 2.3062 0.727 0.69305 1.7056 0.0 -0.034374 -0.0913 2.2635 0.7887 3212072 TimTec1_005062 CN1C(=O)N(C)C(=O)C(=Cc2ccccc2)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G03 compound treatment 0.125 0.092522 0.1874 0.071 0.037054 0.0912 0.25 0.21563 0.5725 0.4914 0.8065 1400641 TimTec1_005063 C=CCON1C(=O)C2C3OC(C=C3)C2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G04 compound treatment -0.125 -0.15748 -0.3189 0.083 0.049054 0.1207 0.25 0.21563 0.5725 0.2161 0.3244 3212073 TimTec1_005064 C[N+](C)(C)[C@H]1C(O)O[C@@H]2C(O)CO[C@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G05 compound treatment -0.857 -0.88948 -1.8011 -0.909 -0.94295 -2.3206 -0.833 -0.86737 -2.3031 -3.7094 -0.9937 1411352 TimTec1_005065 C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)C4(OCCO4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G06 compound treatment 0.3 0.26752 0.5417 1.5 1.4661 2.9146 2.231 2.1966 3.6909 4.1264 0.8717 3212074 TimTec1_005066 CN1CCN(Cc2ccc[nH]2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G07 compound treatment 2.846 2.8135 3.0553 2.214 2.1801 3.4122 3.077 3.0426 4.0992 6.1007 0.9925 3086046 TimTec1_005067 COc1ccc(cc1)c2nc3ccsc3c(=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G08 compound treatment 0.692 0.65952 1.3355 0.636 0.60205 1.4817 0.538 0.50363 1.3372 2.3986 0.9988 1405970 TimTec1_005068 CN(C)CCN(CC1CC2CC1C=C2)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G09 compound treatment 0.667 0.63452 1.2849 0.833 0.79905 1.9665 0.609 0.57463 1.5258 2.7581 0.9847 1084368 TimTec1_005069 OC(=O)C1CSC2(CCCCC2)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G10 compound treatment 2.813 2.7805 3.0443 1.077 1.0431 2.4756 2.077 2.0426 3.5952 5.2626 0.9889 1144864 TimTec1_005070 CCN1C(=O)c2cccc3c(NC(=O)C)ccc1c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G11 compound treatment -0.109 -0.14148 -0.2865 0.071 0.037054 0.0912 -0.071 -0.10537 -0.2798 -0.2743 -0.6679 3212075 TimTec1_005071 Cc1[nH]cnc1C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G12 compound treatment 0.875 0.84252 1.706 2.875 2.8411 3.723 0.857 0.82263 2.1843 4.3956 0.947 1717981 TimTec1_005072 Oc1ccc(=O)n(CN(c2ccccc2)c3ccccc3)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G13 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.2504 0.4032 1174597 TimTec1_005073 CCc1cc2OCCOc2cc1C(=O)CCN3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G14 compound treatment 0.5 0.46752 0.9467 0.083 0.049054 0.1207 0.667 0.63263 1.6798 1.5861 0.821 3086051 TimTec1_005074 CC1CC(C)(C)N=C(O1)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G15 compound treatment -0.062 -0.094478 -0.1913 0.4 0.36605 0.9009 0.0 -0.034374 -0.0913 0.357 0.3857 1409343 TimTec1_005075 O=C1N(CNN2CCCc3ccccc23)C(=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G16 compound treatment 0.4 0.36752 0.7442 0.083 0.049054 0.1207 0.692 0.65763 1.7462 1.5075 0.7926 1629224 TimTec1_005076 CSc1ccc(cc1)c2[nH]c(=N)sc2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G17 compound treatment 0.059 0.026522 0.0537 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.4447 0.8727 1378559 TimTec1_005077 CCN(CC)c1nc(NC(C)(C)C)nc(NC(C)(C)C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G18 compound treatment 0.054 0.021522 0.0436 0.167 0.13305 0.3275 0.154 0.11963 0.3176 0.3976 0.8676 1733553 TimTec1_005078 Oc1nc2CCCc2c(=O)n1C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G19 compound treatment 0.813 0.78052 1.5805 0.733 0.69905 1.7204 1.0 0.96563 2.564 3.3861 0.9762 3086099 TimTec1_005079 Clc1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G20 compound treatment 1.462 1.4295 2.3727 0.364 0.33005 0.8123 0.615 0.58063 1.5417 2.729 0.927 1367022 TimTec1_005080 Oc1ccccc1OCC(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G21 compound treatment 0.467 0.43452 0.8799 0.583 0.54905 1.3512 0.24 0.20563 0.546 1.6034 0.9418 3212076 TimTec1_005081 O=C(NCC1CCCO1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G22 compound treatment 0.214 0.18152 0.3676 0.538 0.50405 1.2405 0.417 0.38263 1.016 1.515 0.9209 3086101 TimTec1_005082 O=S(=O)(c1ccc(/N=C\c2ccncc2)cc1)c3ccc(/N=C\c4ccncc4)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G23 mock treatment -0.046 -0.078478 -0.1589 0.071 0.037054 0.0912 0.143 0.10863 0.2884 0.1274 0.3729 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 G24 mock treatment 0.043 0.010522 0.0213 -0.071 -0.10495 -0.2583 0.071 0.036626 0.0973 -0.0807 -0.2914 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H01 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.053 0.018626 0.0495 0.0432 0.352 3212077 TimTec1_005083 CC[n+]1c(/C=C/Nc2ccccc2)sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H02 compound treatment 0.882 0.84952 1.7202 0.833 0.79905 1.9665 0.727 0.69263 1.8391 3.1903 0.9985 1673284 TimTec1_005084 CC(=C)c1cccc(c1)C(C)(C)NC(=O)NCC2CCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H03 compound treatment -0.167 -0.19948 -0.4039 0.125 0.091054 0.2241 0.154 0.11963 0.3176 0.0796 0.1419 3086104 TimTec1_005085 Clc1nc(nc2sc3CCCCc3c12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H04 compound treatment 0.643 0.61052 1.2363 0.909 0.87505 2.1535 0.727 0.69263 1.8391 3.0189 0.977 3212078 TimTec1_005086 CCN1C(=O)/C(=C/2\SC(=S)N(NC(=O)c3ccccc3)C2=O)/c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H05 compound treatment -0.045 -0.077478 -0.1569 0.1 0.066054 0.1626 -1.167 -1.2014 -3.1899 -1.8384 -0.5749 1072337 TimTec1_005087 CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H06 compound treatment 0.5 0.46752 0.9467 0.467 0.43305 1.0658 0.467 0.43263 1.1487 1.8251 0.9969 1560027 TimTec1_005088 Cc1ccccc1C(=O)Nc2cc3CCCCc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H07 compound treatment 1.619 1.5865 2.4826 0.808 0.77405 1.905 1.063 1.0286 2.6512 4.0638 0.9909 3086107 TimTec1_005089 OC(=O)c1ccc(/N=C/c2cccnc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H08 compound treatment 0.941 0.90852 1.8397 0.4 0.36605 0.9009 0.846 0.81163 2.1551 2.8265 0.9506 1735547 TimTec1_005090 O=C1CCC(=O)N1c2ccc3c(c2)oc4ccccc43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H09 compound treatment 0.059 0.026522 0.0537 -0.071 -0.10495 -0.2583 0.941 0.90663 2.4073 1.2718 0.5251 1148656 TimTec1_005091 COc1ccccc1C(C2=C(COC2=O)OC(=O)C)c3cc4OCOc4cc3OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H10 compound treatment 1.278 1.2455 2.2265 1.765 1.7311 3.1264 0.5 0.46563 1.2364 3.8043 0.9434 3212079 TimTec1_005092 Fc1ccccc1NC(=O)CSCC(=O)Nc2ccc3ccccc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H11 compound treatment 0.95 0.91752 1.8579 2.733 2.6991 3.6645 1.643 1.6086 3.2722 5.0776 0.9667 1232879 TimTec1_005093 COc1ccc(cc1)C(N2CCOCC2)c3cc4OCOc4cc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H12 compound treatment 0.421 0.38852 0.7867 0.556 0.52205 1.2848 0.267 0.23263 0.6177 1.5526 0.9536 1704797 TimTec1_005094 O=C(CCc1ccccc1)N2CCN(CC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H13 compound treatment 0.167 0.13452 0.2724 0.179 0.14505 0.357 0.111 0.076626 0.2035 0.4808 0.9754 1531317 TimTec1_005095 CCCn1c(nc2n(C)c(=O)[nH]c(=O)c12)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H14 compound treatment 0.176 0.14352 0.2906 -0.182 -0.21595 -0.5315 -0.273 -0.30737 -0.8162 -0.6102 -0.6004 1213903 TimTec1_005096 CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(OCc3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H15 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 -0.048 -0.082374 -0.2187 -0.6501 -0.7456 3212080 TimTec1_005097 CSc1nc(N)c(C#N)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H16 compound treatment 0.286 0.25352 0.5134 0.545 0.51105 1.2577 0.1 0.065626 0.1743 1.1231 0.8201 1603630 TimTec1_005098 CCOC(=O)N(c1ccc(OC)cc1)S(=O)(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H17 compound treatment -0.174 -0.20648 -0.4181 -0.1 -0.13395 -0.3296 0.077 0.042626 0.1132 -0.3664 -0.6731 1625154 TimTec1_005099 CCn1c(=O)c(C(=O)NC)c(O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H18 compound treatment -0.085 -0.11748 -0.2379 -1.067 -1.1009 -2.7095 -1.0 -1.0344 -2.7465 -3.2874 -0.8505 3212081 TimTec1_005100 COc1ccc(c2n[nH]c(C)c2Oc3ccccc3)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H19 compound treatment 1.222 1.1895 2.1776 0.05 0.016054 0.0395 1.6 1.5656 3.2349 3.1477 0.8072 1424497 TimTec1_005101 CCOC(=O)C1=C(C)NC(=O)NC1c2c(Cl)nc3c(C)cccn3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H20 compound treatment 0.125 0.092522 0.1874 0.286 0.25205 0.6203 0.286 0.25163 0.6681 0.8521 0.9154 3212082 TimTec1_005102 COc1ccc(/C=N/C2=NNC(=O)CS2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H21 compound treatment -0.118 -0.15048 -0.3047 0.067 0.033054 0.0813 0.471 0.43663 1.1593 0.5404 0.4498 1547308 TimTec1_005103 CC(C)(C)c1ccc(cc1)C(=O)CC(SC2CCCCC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H22 compound treatment 0.136 0.10352 0.2096 1.783 1.7491 3.1394 0.588 0.55363 1.47 2.7823 0.8011 3212083 TimTec1_005104 COc1ccc(/C=N/C2=NNC(=CS2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H23 mock treatment -0.136 -0.16848 -0.3412 0.412 0.37805 0.9304 0.214 0.17963 0.477 0.6156 0.5597 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 H24 mock treatment -0.136 -0.16848 -0.3412 -0.2 -0.23395 -0.5758 0.133 0.098626 0.2619 -0.3782 -0.5262 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I01 compound treatment -1.364 -1.3965 -2.8278 -0.833 -0.86695 -2.1336 -1.167 -1.2014 -3.1899 -4.7062 -0.9872 1210543 TimTec1_005105 O=C(c1ccccc1)C2(OCCCCO2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I02 compound treatment -0.119 -0.15148 -0.3067 -0.381 -0.41495 -1.0212 -0.687 -0.72137 -1.9154 -1.8726 -0.8542 3212084 TimTec1_005106 CN1C(=O)/C(=C\NC(=O)C)/C(=C(C#N)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I03 compound treatment 0.5 0.46752 0.9467 0.3 0.26605 0.6548 0.333 0.29863 0.7929 1.3824 0.989 1253003 TimTec1_005107 COC(C)OC(=O)Cn1c(=O)sc2cccc(Cl)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I04 compound treatment 1.606 1.5735 2.474 2.5 2.4661 3.5595 2.083 2.0486 3.5991 5.5614 0.9871 1054992 TimTec1_005108 Brc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I05 compound treatment 1.224 1.1915 2.1794 0.9 0.86605 2.1314 1.0 0.96563 2.564 3.9691 0.9965 3212085 TimTec1_005109 Cc1ccccc1Nc2cc(C)c(C#N)c3nc4ccccc4n23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I06 compound treatment 1.063 1.0305 2.0256 0.75 0.71605 1.7622 0.538 0.50363 1.3372 2.9589 0.9865 1286333 TimTec1_005110 CCn1c2ccccc2c3cc(CN(C)Cc4ccccc4)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I07 compound treatment 1.667 1.6345 2.5138 1.5 1.4661 2.9146 1.133 1.0986 2.7425 4.7174 0.9982 1318051 TimTec1_005111 COc1ccc2OCc3ccccc3C(O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I08 compound treatment 0.632 0.59952 1.214 0.25 0.21605 0.5317 0.8 0.76563 2.0329 2.1816 0.899 1348090 TimTec1_005112 CN(C)CCN(Cc1ccsc1)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I09 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.231 -0.26537 -0.7046 -0.7516 -0.8493 1334512 TimTec1_005113 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C34CC5CC4CCC(C5)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I10 compound treatment 2.813 2.7805 3.0443 2.545 2.5111 3.5808 4.0 3.9656 4.4018 6.3664 0.9887 1920628 TimTec1_005114 CN1/C(=C/C(=O)c2ccco2)/Sc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I11 compound treatment -0.8 -0.83248 -1.6857 -0.516 -0.54995 -1.3534 -0.8 -0.83437 -2.2155 -3.0338 -0.9801 3086180 TimTec1_005115 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I12 compound treatment 0.471 0.43852 0.888 0.438 0.40405 0.9944 0.429 0.39463 1.0478 1.6918 0.9977 3212145 TimTec1_005116 CCOc1ccc(cc1)c2n[nH]c(=S)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I13 compound treatment 1.84 1.8075 2.6184 1.917 1.8831 3.232 1.438 1.4036 3.0836 5.1581 0.9962 3086182 TimTec1_005117 O=C(Nn1cnnc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I14 compound treatment 0.432 0.39952 0.809 0.222 0.18805 0.4628 1.0 0.96563 2.564 2.2146 0.8118 3212146 TimTec1_005118 CCOc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I15 compound treatment 0.05 0.017522 0.0355 -0.1 -0.13395 -0.3296 0.182 0.14763 0.392 0.0565 0.11 1487889 TimTec1_005119 OC(CNCN1C(=O)c2ccccc2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I16 compound treatment 0.52 0.48752 0.9872 0.364 0.33005 0.8123 0.429 0.39463 1.0478 1.6439 0.9945 3212147 TimTec1_005120 Cc1cc(C)c(C#N)c(SCC=C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I17 compound treatment 0.347 0.31452 0.6369 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.7389 0.762 1921119 TimTec1_005121 CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(n1)N(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I18 compound treatment 0.174 0.14152 0.2866 0.077 0.043054 0.106 0.231 0.19663 0.5221 0.5281 0.8729 3086186 TimTec1_005122 CS/C(=N\C#N)/NC1CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I19 compound treatment 4.4 4.3675 3.4367 2.8 2.7661 3.6926 3.091 3.0566 4.1047 6.4859 0.9973 3212148 TimTec1_005123 O=C/1N(C2CCS(=O)(=O)C2)C(=S)S\C1=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I20 compound treatment 0.889 0.85652 1.7344 1.0 0.96605 2.3775 0.471 0.43663 1.1593 3.0434 0.9622 1623935 TimTec1_005124 CCN(CC)c1ccc(N=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I21 compound treatment 0.083 0.050522 0.1023 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.4727 0.9145 3086189 TimTec1_005125 COCCN1C(=O)/C(=C\c2ccc3OCOc3c2)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I22 compound treatment -0.125 -0.15748 -0.3189 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.403 -0.9176 3212149 TimTec1_005126 COc1cc2CC[C@H](NC(=O)C(F)(F)F)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I23 mock treatment -0.133 -0.16548 -0.3351 -0.092 -0.12595 -0.31 0.357 0.32263 0.8567 0.1222 0.1259 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 I24 mock treatment 0.067 0.034522 0.0699 0.143 0.10905 0.2684 0.083 0.048626 0.1291 0.2699 0.8821 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J01 compound treatment 1.467 1.4345 2.3764 1.182 1.1481 2.5991 1.091 1.0566 2.6884 4.4248 0.9987 3086191 TimTec1_005127 CC(C)C1CCC(C)CC1OC(=O)CN2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J02 compound treatment -1.158 -1.1905 -2.4106 -0.909 -0.94295 -2.3206 -0.583 -0.61737 -1.6393 -3.678 -0.9871 1218294 TimTec1_005128 CC(C)(C)C(=O)NC(=S)Nc1cccc(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J03 compound treatment 0.737 0.70452 1.4266 0.636 0.60205 1.4817 0.6 0.56563 1.5019 2.5462 0.9998 1240106 TimTec1_005129 C(Nc1ncnc2sc3CCCCc3c12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J04 compound treatment 1.267 1.2345 2.2171 0.273 0.23905 0.5883 0.25 0.21563 0.5725 1.9503 0.8249 1554580 TimTec1_005130 Ic1ccccc1NC(=O)C2CN(C(=O)C2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J05 compound treatment 0.56 0.52752 1.0682 1.091 1.0571 2.4928 0.769 0.73463 1.9506 3.1821 0.9525 3212150 TimTec1_005131 OC(=O)C(Cc1c[nH]cn1)/N=C/c2cccc(CC=C)c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J06 compound treatment 2.086 2.0535 2.7488 -0.278 -0.31195 -0.7677 0.923 0.88863 2.3595 2.506 0.6768 1532567 TimTec1_005132 CCCOc1ccccc1C2NC(=S)NC(=C2C(=O)OC3CCCC(C)C3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J07 compound treatment 0.158 0.12552 0.2542 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0458 0.1621 3086259 TimTec1_005133 O=S(=O)(C1CCS(=O)(=O)C1)C2CCS(=O)(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J08 compound treatment 0.429 0.39652 0.8029 0.182 0.14805 0.3644 0.75 0.71563 1.9002 1.771 0.8454 1186821 TimTec1_005134 Cc1cc(C)c(NC(=O)C2CC3C4C=CC=CC4C2c5ccccc35)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J09 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 -0.167 -0.20137 -0.5347 0.3155 0.249 3212151 TimTec1_005135 COc1ccccc1C2C(C)C(C)(O)Oc3cc4OCOc4cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J10 compound treatment 3.667 3.6345 3.2846 3.385 3.3511 3.905 0.938 0.90363 2.3993 5.5362 0.9818 1139775 TimTec1_005136 Cc1cc(C(=O)O)c(CSc2ncn[nH]2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J11 compound treatment 0.231 0.19852 0.402 0.231 0.19705 0.485 0.308 0.27363 0.7265 0.9316 0.9688 1141408 TimTec1_005137 Cc1ccccc1Cn2cnc3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J12 compound treatment 0.238 0.20552 0.4162 0.25 0.21605 0.5317 0.316 0.28163 0.7478 0.979 0.9717 1449011 TimTec1_005138 Cc1ccc(N2C(=O)CC(=O)N(C2=O)c3ccc(C)cc3C)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J13 compound treatment 0.875 0.84252 1.706 1.7 1.6661 3.0779 0.545 0.51063 1.3558 3.5448 0.94 1586155 TimTec1_005139 CC1=C(C(C(=C(C)N1)C(=O)Nc2ccccc2)c3ccccn3)C(=O)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J14 compound treatment -0.056 -0.088478 -0.1792 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.0864 -0.3685 3086263 TimTec1_005140 CC(C)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J15 compound treatment -0.2 -0.23248 -0.4708 -0.091 -0.12495 -0.3075 -0.333 -0.36737 -0.9755 -1.0125 -0.8993 1332067 TimTec1_005141 CCOC(=O)c1c(C)oc(NC(=O)Nc2ccc(F)cc2)c1C(=O)OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J16 compound treatment 2.467 2.4345 2.9174 1.0 0.96605 2.3775 2.3 2.2656 3.7311 5.2112 0.9833 1544744 TimTec1_005142 Cc1c(OCc2ccc(F)cc2)ccc3c4CCCCc4c(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J17 compound treatment 0.607 0.57452 1.1634 2.545 2.5111 3.5808 2.769 2.7346 3.9695 5.0308 0.9195 1496408 TimTec1_005143 CCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J18 compound treatment 0.0 -0.032478 -0.0658 -0.222 -0.25595 -0.6299 0.143 0.10863 0.2884 -0.2351 -0.3379 1851913 TimTec1_005144 CC(C)CC(N1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J19 compound treatment 0.8 0.76752 1.5542 0.818 0.78405 1.9296 1.167 1.1326 2.7849 3.6192 0.9709 1716165 TimTec1_005145 NC(=O)c1sc(=S)n(c1N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J20 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.1453 0.3427 3086267 TimTec1_005146 CC1SC(=NNC1=O)/N=C/c2ccc(F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J21 compound treatment -0.231 -0.26348 -0.5335 -0.364 -0.39795 -0.9794 -0.316 -0.35037 -0.9303 -1.4106 -0.9712 3212152 TimTec1_005147 OC(=O)C(CC(=O)c1ccc(Cl)cc1)N(Cc2ccccc2)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J22 compound treatment 1.938 1.9055 2.6727 0.462 0.42805 1.0535 0.286 0.25163 0.6681 2.537 0.8602 3086269 TimTec1_005148 C=CCN1C(SC=C1c2ccccc2)/N=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J23 mock treatment 0.154 0.12152 0.2461 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.2778 0.934 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 J24 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.1893 0.9797 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K01 compound treatment 0.267 0.23452 0.4749 -0.154 -0.18795 -0.4625 -0.333 -0.36737 -0.9755 -0.5561 -0.4715 1023027 TimTec1_005149 Oc1ccccc1C(=O)CC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K02 compound treatment 1.0 0.96752 1.9592 0.0 -0.033946 -0.0835 0.692 0.65763 1.7462 2.091 0.7964 3212153 TimTec1_005150 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K03 compound treatment 0.158 0.12552 0.2542 -0.286 -0.31995 -0.7874 -0.25 -0.28437 -0.7551 -0.7438 -0.664 3086271 TimTec1_005151 CC(C)NC(=O)C[n+]1csc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K04 compound treatment 2.118 2.0855 2.7643 1.071 1.0371 2.4682 0.714 0.67963 1.8046 4.0629 0.9857 1118603 TimTec1_005152 CN1CCN(Cc2cc(Br)cs2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K05 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.75 0.71563 1.9002 3.3422 0.9999 3212154 TimTec1_005153 CC(O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K06 compound treatment 1.486 1.4535 2.3903 1.231 1.1971 2.6531 0.25 0.21563 0.5725 3.2424 0.8965 3086274 TimTec1_005154 CN(Cc1ccccc1)Cc2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K07 compound treatment 0.857 0.82452 1.6696 1.0 0.96605 2.3775 0.846 0.81163 2.1551 3.5808 0.9899 3212155 TimTec1_005155 O=C(/C=C/c1cccc(Oc2ccccc2)c1)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K08 compound treatment 0.667 0.63452 1.2849 0.545 0.51105 1.2577 0.417 0.38263 1.016 2.0545 0.9948 1586101 TimTec1_005156 CN(C)CCN(Cc1ccccc1)Cc2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K09 compound treatment 0.267 0.23452 0.4749 0.077 0.043054 0.106 0.154 0.11963 0.3176 0.5187 0.8927 1051443 TimTec1_005157 FC(F)(F)CN1C(=O)c2ccccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K10 compound treatment 4.0 3.9675 3.3585 3.833 3.7991 4.0366 0.25 0.21563 0.5725 4.6001 0.8709 1698764 TimTec1_005158 COc1ccc(NCc2cn3ccccc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K11 compound treatment 0.733 0.70052 1.4185 0.357 0.32305 0.795 0.143 0.10863 0.2884 1.4445 0.8747 3212156 TimTec1_005159 N#CCCN1CCCC2(CCCC2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K12 compound treatment 0.6 0.56752 1.1492 0.571 0.53705 1.3217 0.333 0.29863 0.7929 1.8844 0.9801 3212157 TimTec1_005160 O=C/1N=C(S\C1=C/c2cccs2)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K13 compound treatment 0.0 -0.032478 -0.0658 -0.538 -0.57195 -1.4076 -0.615 -0.64937 -1.7242 -1.8461 -0.8291 1604720 TimTec1_005161 CCc1c(C)nc2ccccc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K14 compound treatment -0.389 -0.42148 -0.8535 -0.583 -0.61695 -1.5183 -0.462 -0.49637 -1.318 -2.1303 -0.9753 3212158 TimTec1_005162 Cc1cc(C)cc(Nc2csc(N/C=N\O)n2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K15 compound treatment -0.222 -0.25448 -0.5153 -0.562 -0.59595 -1.4667 -0.133 -0.16737 -0.4444 -1.4009 -0.8664 3086348 TimTec1_005163 OC(=O)c1ccccc1NCn2nnc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K16 compound treatment 0.167 0.13452 0.2724 0.667 0.63305 1.558 0.385 0.35063 0.931 1.5943 0.8687 3212159 TimTec1_005164 Clc1ccc(cc1)C2=CC=C(C#N)C(N2)SCc3nc4ccccc4[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K17 compound treatment 2.556 2.5235 2.9522 1.182 1.1481 2.5991 0.357 0.32263 0.8567 3.6996 0.919 1472272 TimTec1_005165 CNc1nc(nc(n1)N2CCOCC2)N(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K18 compound treatment -1.37 -1.4025 -2.8399 -1.778 -1.8119 -4.4593 -1.9 -1.9344 -5.1362 -7.1796 -0.974 3086351 TimTec1_005166 CCCC1CCC(CC1)c2ccc(cc2)/C(=N/O)/N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K19 compound treatment 2.929 2.8965 3.0823 2.6 2.5661 3.6061 2.615 2.5806 3.8973 6.1117 0.9955 3212160 TimTec1_005167 NS(=O)(=O)c1ccc(cc1)c2ccc(/C=C/3\SC(=S)N(Cc4ccccc4)C3=O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K20 compound treatment 0.5 0.46752 0.9467 0.167 0.13305 0.3275 0.25 0.21563 0.5725 1.0662 0.9241 1130551 TimTec1_005168 COc1ccc(cc1)N(C(=O)c2ccco2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K21 compound treatment -0.238 -0.27048 -0.5477 -0.667 -0.70095 -1.7251 -0.12 -0.15437 -0.4099 -1.5488 -0.8346 3212161 TimTec1_005169 FC(F)(F)c1ccccc1NC(NC(=O)c2ccco2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K22 compound treatment -0.231 -0.26348 -0.5335 -0.25 -0.28395 -0.6988 -0.167 -0.20137 -0.5347 -1.0202 -0.9914 1915266 TimTec1_005170 Cc1cc[n+](CCC(=O)O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K23 mock treatment 0.278 0.24552 0.4972 -0.067 -0.10095 -0.2484 0.214 0.17963 0.477 0.419 0.5721 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 K24 mock treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 -0.067 -0.10137 -0.2692 -0.0384 -0.0996 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L01 compound treatment -0.346 -0.37848 -0.7664 -0.632 -0.66595 -1.6389 -0.25 -0.28437 -0.7551 -1.8247 -0.9307 1383984 TimTec1_005171 CCC1=CC(C)(CC)Nc2cc(C)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L02 compound treatment 0.19 0.15752 0.319 0.25 0.21605 0.5317 0.182 0.14763 0.392 0.7175 0.978 1409216 TimTec1_005172 COc1cc(cc(OC)c1OC)C(=O)N(C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L03 compound treatment 2.333 2.3005 2.8621 -0.295 -0.32895 -0.8096 -0.105 -0.13937 -0.3701 0.9714 0.3241 1273531 TimTec1_005173 OCC(O)C1OC(OCC1O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L04 compound treatment -0.133 -0.16548 -0.3351 0.083 0.049054 0.1207 0.182 0.14763 0.392 0.1026 0.1936 1385587 TimTec1_005174 Cc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3c(C)cccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L05 compound treatment 1.4 1.3675 2.3257 0.909 0.87505 2.1535 0.75 0.71563 1.9002 3.6832 0.9966 3212235 TimTec1_005175 OC(=O)C(Cc1ccc(O)cc1)/N=C/c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L06 compound treatment -0.005 -0.037478 -0.0759 -0.133 -0.16695 -0.4109 -0.176 -0.21037 -0.5586 -0.6035 -0.8652 3086357 TimTec1_005176 COC(=O)c1c(NC(=O)C(F)(F)F)sc2CCCCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L07 compound treatment 0.045 0.012522 0.0254 0.111 0.077054 0.1896 0.143 0.10863 0.2884 0.2906 0.8397 1333937 TimTec1_005177 O=S(=O)(C1CCS(=O)(=O)C1)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L08 compound treatment 0.5 0.46752 0.9467 0.429 0.39505 0.9722 0.5 0.46563 1.2364 1.8217 0.9923 1533793 TimTec1_005178 Cc1ccc(NC(=O)C2C(C=CC(C2C(=O)O)c3ccccc3)c4ccccc4)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L09 compound treatment 2.167 2.1345 2.7877 0.0 -0.033946 -0.0835 0.263 0.22863 0.6071 1.9117 0.6698 1611679 TimTec1_005179 COc1ccc(cc1)C(C2=C(O)CCCC2=O)c3cc4OCOc4cc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L10 compound treatment 0.737 0.70452 1.4266 1.714 1.6801 3.0885 1.0 0.96563 2.564 4.0871 0.9594 1081231 TimTec1_005180 O=C1N(C(=O)c2nccnc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L11 compound treatment 0.25 0.21752 0.4405 0.733 0.69905 1.7204 0.5 0.46563 1.2364 1.9614 0.9064 1700569 TimTec1_005181 CCOC(=O)C1=C(O)c2ccccc2NC(=O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L12 compound treatment -0.583 -0.61548 -1.2463 -1.071 -1.1049 -2.7193 -0.857 -0.89137 -2.3668 -3.656 -0.9585 1371927 TimTec1_005182 Cc1cccc2c(cc(nc12)c3ccccc3)C(=O)NC(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L13 compound treatment -0.167 -0.19948 -0.4039 0.0 -0.033946 -0.0835 -0.118 -0.15237 -0.4046 -0.515 -0.8914 3086362 TimTec1_005183 Cc1cc2ncc(nc2cc1C)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L14 compound treatment 0.9 0.86752 1.7567 0.5 0.46605 1.147 -0.417 -0.45137 -1.1985 0.9845 0.4074 1442595 TimTec1_005184 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(I)cc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L15 compound treatment -0.095 -0.12748 -0.2581 0.267 0.23305 0.5736 0.091 0.056626 0.1504 0.2689 0.4158 3086440 TimTec1_005185 CCOC(=O)/C(=C(/N)\c1cc2cccc(OC)c2oc1=O)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L16 compound treatment 1.8 1.7675 2.5953 1.667 1.6331 3.0525 1.417 1.3826 3.0627 5.029 0.9972 1612648 TimTec1_005186 CC1CCN(Cc2cc3c(cc(=O)oc3c(C)c2O)c4ccccc4)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L17 compound treatment 0.042 0.0095225 0.0193 0.333 0.29905 0.736 0.417 0.38263 1.016 1.0226 0.815 3212236 TimTec1_005187 Cn1cnnc1SCc2cccc(CSc3nncn3C)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L18 compound treatment 0.632 0.59952 1.214 1.0 0.96605 2.3775 0.875 0.84063 2.2321 3.3622 0.9662 3086444 TimTec1_005188 CCN(CC)c1ccc(/N=C/c2ccc3ccccc3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L19 compound treatment -0.5 -0.53248 -1.0782 -0.13 -0.16395 -0.4035 0.615 0.58063 1.5417 0.0346 0.018 1589064 TimTec1_005189 Clc1c(sc2ccccc12)C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L20 compound treatment 0.833 0.80052 1.621 2.143 2.1091 3.3719 1.0 0.96563 2.564 4.363 0.9619 3212237 TimTec1_005190 CC1SC(=NNC1=O)/N=C/c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L21 compound treatment 0.056 0.023522 0.0476 0.133 0.099054 0.2438 2.263 2.2286 3.7097 2.3101 0.6213 3086447 TimTec1_005191 CC(NC(CC(=O)c1ccc(F)cc1)C(=O)O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L22 compound treatment 0.448 0.41552 0.8414 1.0 0.96605 2.3775 0.938 0.90363 2.3993 3.2437 0.9318 1451936 TimTec1_005192 CCCc1cc(=O)oc2cc(OCc3ccccc3)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L23 mock treatment -0.237 -0.26948 -0.5457 0.133 0.099054 0.2438 0.167 0.13263 0.3522 0.029 0.0418 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 L24 mock treatment 0.273 0.24052 0.487 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1803 0.3587 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M01 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.875 0.84063 2.2321 1.787 0.7366 3086449 TimTec1_005193 CCOC(=O)CN1CCN(CC1)C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M02 compound treatment 0.24 0.20752 0.4202 -0.125 -0.15895 -0.3912 0.0 -0.034374 -0.0913 -0.0359 -0.0618 3212238 TimTec1_005194 O=C(/C=C\Nc1cccc(N/C=C\C(=O)c2ccccc2)c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M03 compound treatment 0.727 0.69452 1.4064 1.0 0.96605 2.3775 0.846 0.81163 2.1551 3.4288 0.9787 1445055 TimTec1_005195 Cc1ccccc1OC(=O)Cn2c(=O)sc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M04 compound treatment 0.444 0.41152 0.8333 0.364 0.33005 0.8123 0.118 0.083626 0.222 1.0783 0.9102 1718720 TimTec1_005196 CN1CCN(Cc2coc3ccccc3c2=O)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M05 compound treatment 0.756 0.72352 1.4651 0.462 0.42805 1.0535 0.278 0.24363 0.6469 1.8276 0.9534 1415720 TimTec1_005197 OCC1Sc2ccccc2NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M06 compound treatment 0.242 0.20952 0.4243 1.357 1.3231 2.7824 2.071 2.0366 3.5913 3.9248 0.8602 1643885 TimTec1_005198 NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M07 compound treatment 3.667 3.6345 3.2846 2.818 2.7841 3.7 2.917 2.8826 4.0341 6.3616 0.9965 3212239 TimTec1_005199 COc1ccc2c3CC[C@](C)(CCC(=O)O)C(=O)c3ccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M08 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0949 0.2629 3086453 TimTec1_005200 Cc1ccc(C(=O)Sc2nc(N)c(C#N)cc2C#N)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M09 compound treatment 0.462 0.42952 0.8698 0.273 0.23905 0.5883 0.083 0.048626 0.1291 0.9164 0.8662 1212803 TimTec1_005201 CCOc1ccc2c(cc(=O)oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M10 compound treatment -0.067 -0.099478 -0.2014 0.385 0.35105 0.864 0.923 0.88863 2.3595 1.7448 0.6922 3086455 TimTec1_005202 COc1ccc(cc1)c2cc(nc(=O)[nH]2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M11 compound treatment -0.429 -0.46148 -0.9345 -0.286 -0.31995 -0.7874 -0.562 -0.59637 -1.5835 -1.9084 -0.9541 1222652 TimTec1_005203 CCc1cc2OCCOc2cc1C(=O)c3ccc(I)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M12 compound treatment -0.375 -0.40748 -0.8251 -0.154 -0.18795 -0.4625 -0.385 -0.41937 -1.1135 -1.3863 -0.9488 1107292 TimTec1_005204 CCC1SC2=NCCN2C1(O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M13 compound treatment -0.25 -0.28248 -0.572 -0.4 -0.43395 -1.068 -0.214 -0.24837 -0.6595 -1.3276 -0.9625 1431781 TimTec1_005205 CC1(C)CC2(CCCN(CCC(O)(c3ccccc3)c4ccccc4)C2)CCO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M14 compound treatment -0.333 -0.36548 -0.7401 1.125 1.0911 2.5335 -0.429 -0.46337 -1.2304 0.3251 0.1116 1622469 TimTec1_005206 CCCCn1c(nn(c1=O)S(=O)(=O)c2ccc(Br)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M15 compound treatment 1.0 0.96752 1.9592 1.923 1.8891 3.236 2.5 2.4656 3.8398 5.2163 0.9677 1265308 TimTec1_005207 OC(=O)c1ccccc1C(=O)Nc2cccc3ncccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M16 compound treatment 0.556 0.52352 1.0601 -0.308 -0.34195 -0.8415 0.105 0.070626 0.1875 0.2344 0.1716 3086459 TimTec1_005208 CSC1=Nc2ccccc2CN1c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M17 compound treatment 0.677 0.64452 1.3051 0.4 0.36605 0.9009 0.462 0.42763 1.1355 1.9292 0.9891 3086461 TimTec1_005209 O=C(Nc1nc[nH]n1)Nc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M18 compound treatment -1.632 -1.6645 -3.3704 -1.0 -1.0339 -2.5446 -1.538 -1.5724 -4.175 -5.8255 -0.981 1609905 TimTec1_005210 CCCC1CCC(CC1)c2ccc(cc2)C(=O)CCN(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M19 compound treatment 0.2 0.16752 0.3392 0.273 0.23905 0.5883 0.25 0.21563 0.5725 0.8661 0.975 3212240 TimTec1_005211 Cc1ccc(cc1)C(=O)N/C(=C\c2ccco2)/C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M20 compound treatment -0.133 -0.16548 -0.3351 0.091 0.057054 0.1404 -0.231 -0.26537 -0.7046 -0.5192 -0.6549 3085449 TimTec1_005212 CC[C@@]1(C)N[C@@H](CS1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M21 compound treatment 0.0 -0.032478 -0.0658 0.3 0.26605 0.6548 0.462 0.42763 1.1355 0.9956 0.7586 1601693 TimTec1_005213 O=C(NC(Nc1cccc2ccccc12)C(=O)c3ccccc3)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M22 compound treatment 0.667 0.63452 1.2849 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 0.6429 0.4836 1269343 TimTec1_005214 CC(CC(=O)c1ccccc1)CC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M23 mock treatment 0.0 -0.032478 -0.0658 0.033 -9.4631E-4 -0.0023 -0.308 -0.34237 -0.9091 -0.5642 -0.619 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 M24 mock treatment 0.231 0.19852 0.402 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.4153 0.7155 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N01 compound treatment 0.375 0.34252 0.6936 0.3 0.26605 0.6548 0.182 0.14763 0.392 1.0048 0.9744 3085453 TimTec1_005215 Cc1cc(C)c(CC2C(=O)c3ccccc3C2=O)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N02 compound treatment 0.563 0.53052 1.0743 0.364 0.33005 0.8123 0.083 0.048626 0.1291 1.1637 0.8601 1524336 TimTec1_005216 O=C(NCCc1nc2ccccc2[nH]1)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N03 compound treatment -0.187 -0.21948 -0.4444 0.417 0.38305 0.9427 0.538 0.50363 1.3372 1.0597 0.6251 1139245 TimTec1_005217 O=C(Cc1ccccc1)c2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N04 compound treatment 3.333 3.3005 3.2006 2.583 2.5491 3.5983 1.929 1.8946 3.4948 5.9431 0.9988 1718136 TimTec1_005218 O=c1oc2ccccc2cc1c3nnc(o3)c4cccc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N05 compound treatment 0.333 0.30052 0.6085 0.231 0.19705 0.485 0.231 0.19663 0.5221 0.9328 0.9954 3085456 TimTec1_005219 CC1(C)CC(=O)C2C(=Nc3ccccc3N=C2c4ccccc4)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N06 compound treatment -0.106 -0.13848 -0.2804 -0.467 -0.50095 -1.2329 -0.238 -0.27237 -0.7232 -1.2912 -0.8865 1256766 TimTec1_005220 CC1N(c2cccc(C)c2)C3(CCCCC3)SC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N07 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 -0.267 -0.30137 -0.8002 -0.1603 -0.1611 1496277 TimTec1_005221 NC(=O)C(C1CCS(=O)(=O)C1)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N08 compound treatment 0.0 -0.032478 -0.0658 -0.364 -0.39795 -0.9794 -0.857 -0.89137 -2.3668 -1.9699 -0.7688 1400156 TimTec1_005222 NNC(=O)C1CCCN1S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N09 compound treatment 1.067 1.0345 2.0296 2.154 2.1201 3.3783 1.556 1.5216 3.1955 4.9672 0.979 1525056 TimTec1_005223 COc1ccc(cc1)C2C3C(=O)CCCC3(O)Oc4cc5OCOc5cc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N10 compound treatment 2.375 2.3425 2.8798 2.25 2.2161 3.432 2.063 2.0286 3.5861 5.7146 0.9958 1231285 TimTec1_005224 CCN(CC)c1ccc2cc(c3ncc(o3)c4ccc(F)cc4)c(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N11 compound treatment -0.231 -0.26348 -0.5335 -0.154 -0.18795 -0.4625 0.077 0.042626 0.1132 -0.5097 -0.7128 3212241 TimTec1_005225 COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N12 compound treatment -0.071 -0.10348 -0.2095 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0147 0.055 1135918 TimTec1_005226 Oc1ccccc1C2=Nc3ncnn3C(C2)c4ccc(Cl)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N13 compound treatment 1.882 1.8495 2.6421 2.071 2.0371 3.3294 2.286 2.2516 3.7231 5.5971 0.9906 3212242 TimTec1_005227 CCC[n+]1ccc(cc1)c2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N14 compound treatment -0.056 -0.088478 -0.1792 0.455 0.42105 1.0362 0.385 0.35063 0.931 1.0323 0.735 1154608 TimTec1_005228 CC(C)c1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N15 compound treatment 0.938 0.90552 1.8336 0.818 0.78405 1.9296 1.417 1.3826 3.0627 3.9409 0.9712 3212243 TimTec1_005229 CCOC(=O)/C(=C(/N)\c1cc2cc(Br)cc(Br)c2oc1=O)/C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N16 compound treatment 2.765 2.7325 3.0279 0.917 0.88305 2.1732 2.0 1.9656 3.5441 5.0491 0.9817 1059298 TimTec1_005230 Cc1cc2oc(=O)c3CCCCc3c2c(O)c1CN4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N17 compound treatment 0.333 0.30052 0.6085 0.313 0.27905 0.6868 0.238 0.20363 0.5407 1.06 0.9953 1365174 TimTec1_005231 NC(=O)CNC(=O)c1cccc(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N18 compound treatment 3.918 3.8855 3.3411 0.462 0.42805 1.0535 0.357 0.32263 0.8567 3.0318 0.8407 3085464 TimTec1_005232 CC(N1C(=O)CCC1=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N19 compound treatment -0.129 -0.16148 -0.327 1.0 0.96605 2.3775 1.188 1.1536 2.8104 2.8065 0.7594 3212244 TimTec1_005233 COC(=O)c1cc(Br)ccc1OC(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N20 compound treatment 0.6 0.56752 1.1492 0.417 0.38305 0.9427 0.286 0.25163 0.6681 1.5935 0.9778 3085466 TimTec1_005234 Oc1ccccc1/C=N/C2=NNC(=O)CS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N21 compound treatment -1.0 -1.0325 -2.0907 -0.667 -0.70095 -1.7251 -0.733 -0.76737 -2.0376 -3.3794 -0.9966 3212245 TimTec1_005235 Cc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N22 compound treatment 0.0 -0.032478 -0.0658 -0.526 -0.55995 -1.3781 0.538 0.50363 1.3372 -0.0615 -0.032 1411087 TimTec1_005236 CCOC(=O)Cc1cc(=O)oc2cc(OCC)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N23 mock treatment 0.133 0.10052 0.2036 -0.143 -0.17695 -0.4355 0.333 0.29863 0.7929 0.3239 0.3493 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 N24 mock treatment 0.125 0.092522 0.1874 0.188 0.15405 0.3791 0.357 0.32263 0.8567 0.8216 0.86 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O01 compound treatment 2.05 2.0175 2.7309 2.0 1.9661 3.2856 1.273 1.2386 2.9095 5.1534 0.997 3212318 TimTec1_005237 C=CCOC(=O)OCn1c(=O)sc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O02 compound treatment -0.278 -0.31048 -0.6287 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.6034 -0.8424 3212319 TimTec1_005238 CCCCN1N=C(C)CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O03 compound treatment 0.542 0.50952 1.0317 0.765 0.73105 1.7992 0.765 0.73063 1.94 2.7545 0.9699 3212320 TimTec1_005239 O=C(Cn1c(=O)sc2ccccc12)OC(C(=O)c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O04 compound treatment 0.313 0.28052 0.568 0.833 0.79905 1.9665 0.462 0.42763 1.1355 2.1189 0.9052 1379879 TimTec1_005240 CN1CCN(Cc2ccc(NC(=O)C)cc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O05 compound treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.0032 0.0161 1721138 TimTec1_005241 CC1CN(CC2COC(C)(C)O2)CC(C)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O06 compound treatment 1.375 1.3425 2.3062 0.563 0.52905 1.302 0.938 0.90363 2.3993 3.4685 0.9706 1672440 TimTec1_005242 NC(=O)C1CCN(CC2CCC=CC2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O07 compound treatment 0.267 0.23452 0.4749 0.333 0.29905 0.736 0.308 0.27363 0.7265 1.1186 0.9829 1624424 TimTec1_005243 COc1cc2c3CCc4cn[nH]c4-c3ccc2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O08 compound treatment 0.176 0.14352 0.2906 0.214 0.18005 0.4431 0.167 0.13263 0.3522 0.6269 0.9854 1736587 TimTec1_005244 Fc1ccc(cc1)C(=O)Oc2ccccc2c3cnc4ccccc4n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O09 compound treatment -0.56 -0.59248 -1.1997 0.286 0.25205 0.6203 0.583 0.54863 1.4567 0.5065 0.255 1502476 TimTec1_005245 CC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(Oc4ccccc4)coc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O10 compound treatment 2.714 2.6815 3.0101 2.667 2.6331 3.636 3.455 3.4206 4.2364 6.2831 0.9906 1214549 TimTec1_005246 COc1cc(ccc1O)C2CS(=O)(=O)CS(=O)(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O11 compound treatment 0.1 0.067522 0.1367 0.625 0.59105 1.4546 0.063 0.028626 0.076 0.9626 0.658 1679192 TimTec1_005247 O=C(c1cccs1)c2ccc3OCCCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O12 compound treatment 0.056 0.023522 0.0476 -0.062 -0.095946 -0.2361 0.214 0.17963 0.477 0.1665 0.3117 3086118 TimTec1_005248 FC(F)(F)c1ccc2c(Cl)ccnc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O13 compound treatment -0.437 -0.46948 -0.9507 -0.583 -0.61695 -1.5183 -0.167 -0.20137 -0.5347 -1.7342 -0.9276 1449875 TimTec1_005249 CN(C)CCC(=O)c1ccc2OCCCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O14 compound treatment -0.235 -0.26748 -0.5416 -0.727 -0.76095 -1.8727 -0.545 -0.57937 -1.5384 -2.2821 -0.919 3086120 TimTec1_005250 S=c1[nH]c(ccc1C#N)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O15 compound treatment -0.941 -0.97348 -1.9712 -0.167 -0.20095 -0.4945 -0.182 -0.21637 -0.5745 -1.7553 -0.8311 1687305 TimTec1_005251 O=C1N(C(=O)c2ccccc12)c3ccc4ncccc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O16 compound treatment 2.6 2.5675 2.9688 -0.083 -0.11695 -0.2878 3.077 3.0426 4.0992 3.9145 0.7722 1675695 TimTec1_005252 CN1C2OC(=C(C#N)C(C2C(=O)N(C)C1=O)c3cccc(Br)c3)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O17 compound treatment 0.333 0.30052 0.6085 -0.231 -0.26495 -0.652 -0.357 -0.39137 -1.0392 -0.6251 -0.4565 3086122 TimTec1_005253 O=C(/C=C/c1ccccc1)N2C(COC2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O18 compound treatment -0.143 -0.17548 -0.3553 0.154 0.12005 0.2955 0.462 0.42763 1.1355 0.621 0.5066 3212321 TimTec1_005254 CCN(CC)[P+](NC(=O)c1ccccc1)(N(CC)CC)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O19 compound treatment -0.579 -0.61148 -1.2382 -0.417 -0.45095 -1.1098 0.0 -0.034374 -0.0913 -1.4083 -0.8457 3212322 TimTec1_005255 O=C(NC1CCCCC1)/C(=C/C=C\c2ccccc2)/NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O20 compound treatment 1.357 1.3245 2.2918 1.091 1.0571 2.4928 1.615 1.5806 3.248 4.6376 0.9884 3086125 TimTec1_005256 O[C@@H]1CO[C@@H](Nc2ccccc2)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O21 compound treatment 0.692 0.65952 1.3355 0.615 0.58105 1.43 1.391 1.3566 3.0363 3.3496 0.9273 1457665 TimTec1_005257 OP(=O)(c1nc2ccccc2n1CC=C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O22 compound treatment 0.438 0.40552 0.8212 -0.333 -0.36695 -0.9031 -0.067 -0.10137 -0.2692 -0.2027 -0.1622 1597857 TimTec1_005258 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O23 mock treatment 0.0 -0.032478 -0.0658 0.526 0.49205 1.211 0.176 0.14163 0.3761 0.8783 0.6917 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 O24 mock treatment 0.133 0.10052 0.2036 0.25 0.21605 0.5317 0.083 0.048626 0.1291 0.4991 0.8548 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P01 compound treatment 1.313 1.2805 2.256 -0.318 -0.35195 -0.8662 -0.312 -0.34637 -0.9197 0.2714 0.105 3212323 TimTec1_005259 C[n+]1cn(NC(=O)c2ccc(cc2)C(=O)ON3C(=O)CCC3=O)cn1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P02 compound treatment 0.318 0.28552 0.5782 0.357 0.32305 0.795 0.25 0.21563 0.5725 1.1234 0.9875 3212324 TimTec1_005260 OC(=O)C(Cc1ccccc1)NCc2c(O)ccc3c4CCCCc4c(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P03 compound treatment 0.778 0.74552 1.5096 1.0 0.96605 2.3775 0.667 0.63263 1.6798 3.2141 0.9801 1665007 TimTec1_005261 COc1ccc(CCC(=O)c2ccc3OCCOc3c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P04 compound treatment 0.353 0.32052 0.649 0.667 0.63305 1.558 0.455 0.42063 1.1169 1.919 0.9482 3212325 TimTec1_005262 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)NN4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P05 compound treatment -0.097 -0.12948 -0.2622 -0.059 -0.092946 -0.2287 -0.077 -0.11137 -0.2957 -0.4542 -0.9946 3086129 TimTec1_005263 Oc1ccc(Cl)cc1/C=N/CCc2c[nH]c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P06 compound treatment 0.778 0.74552 1.5096 1.733 1.6991 3.1028 0.444 0.40963 1.0877 3.2909 0.9096 1176935 TimTec1_005264 CC(=O)Nc1cccc(NC(=O)N2CCOCC2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P07 compound treatment 1.625 1.5925 2.4866 -0.455 -0.48895 -1.2033 0.077 0.042626 0.1132 0.8062 0.2916 3086130 TimTec1_005265 CN(N)P(=O)(c1ccccc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P08 compound treatment 0.45 0.41752 0.8455 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.5904 0.6621 3212326 TimTec1_005266 OC(=O)c1ccccc1C(=O)Nc2ccc(/C=C/c3ccccc3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P09 compound treatment -0.318 -0.35048 -0.7097 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 -0.2547 -0.3197 1689960 TimTec1_005267 COc1ccc(cc1)C2C(C)C(C)(Oc3cc4OCOc4cc23)N5CCCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P10 compound treatment 0.417 0.38452 0.7786 -0.113 -0.14695 -0.3616 0.824 0.78963 2.0966 1.4512 0.6406 3212327 TimTec1_005268 CC(C)c1ccc(cc1)C2C(=C(N)SC(=C2C#N)N)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P11 compound treatment -0.265 -0.29748 -0.6024 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 -0.0693 -0.0829 1088185 TimTec1_005269 COc1cc2C=CN(C(C#N)c2cc1OC)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P12 compound treatment -0.625 -0.65748 -1.3313 -0.529 -0.56295 -1.3854 -0.143 -0.17737 -0.471 -1.8404 -0.9303 1306739 TimTec1_005270 CC(C)CNc1ncnc2sc3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P13 compound treatment -0.357 -0.38948 -0.7887 -0.273 -0.30695 -0.7554 -0.182 -0.21637 -0.5745 -1.2232 -0.9912 1251200 TimTec1_005271 O=C1CC(N2CCCc3ccccc23)C(=O)N1c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P14 compound treatment 0.222 0.18952 0.3838 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.7978 0.9663 1588848 TimTec1_005272 Cc1ccc(CNc2nc3n(C)c(=O)[nH]c(=O)c3n2Cc4ccccc4C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P15 compound treatment -0.167 -0.19948 -0.4039 0.222 0.18805 0.4628 0.786 0.75163 1.9957 1.1862 0.5681 1071878 TimTec1_005273 COc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P16 compound treatment 0.875 0.84252 1.706 1.231 1.1971 2.6531 1.923 1.8886 3.4905 4.532 0.9633 1718803 TimTec1_005274 Cc1cc(OC(=O)CNC(=O)OCc2ccccc2)cc3oc(=O)c4ccccc4c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P17 compound treatment 0.55 0.51752 1.0479 0.455 0.42105 1.0362 0.5 0.46563 1.2364 1.9171 0.9966 1656249 TimTec1_005275 CCC(Cc1cccc(O)c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P18 compound treatment 0.857 0.82452 1.6696 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 0.7358 0.4327 1501431 TimTec1_005276 Brc1ccc(cc1)N2C(=O)CC(Nc3c[nH]c(=O)[nH]c3=O)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P19 compound treatment 0.0 -0.032478 -0.0658 0.063 0.029054 0.0715 -0.471 -0.50537 -1.3419 -0.7714 -0.5734 3212328 TimTec1_005277 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)NC3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P20 compound treatment -0.478 -0.51048 -1.0337 0.588 0.55405 1.3636 0.944 0.90963 2.4153 1.5849 0.5355 3086198 TimTec1_005278 Oc1ccccc1/C=N/C2=NNC(=CS2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P21 compound treatment -0.214 -0.24648 -0.4991 -0.077 -0.11095 -0.273 -0.375 -0.40937 -1.087 -1.0734 -0.8749 3086200 TimTec1_005279 N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P22 compound treatment 0.722 0.68952 1.3962 0.0 -0.033946 -0.0835 0.176 0.14163 0.3761 0.975 0.6732 1555180 TimTec1_005280 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P23 mock treatment 0.773 0.74052 1.4995 0.222 0.18805 0.4628 0.067 0.032626 0.0866 1.183 0.7527 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2077 P24 mock treatment -0.2 -0.23248 -0.4708 -0.062 -0.095946 -0.2361 -0.067 -0.10137 -0.2692 -0.5635 -0.9528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A01 compound treatment 0.375 0.34252 0.6936 -0.5 -0.53395 -1.3141 0.429 0.39463 1.0478 0.2467 0.1357 3211440 TimTec1_005633 CC(=O)n1cc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)c(n1)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A02 compound treatment 0.167 0.13452 0.2724 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.4116 0.681 3085592 TimTec1_005634 Cc1nc(N)sc1c2csc(Nc3cccc(Cl)c3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A03 compound treatment 0.125 0.092522 0.1874 0.182 0.14805 0.3644 -0.2 -0.23437 -0.6223 -0.0408 -0.0547 3211529 TimTec1_005635 CCC(=O)N1N=C(CC1(O)c2ccc(F)cc2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A04 compound treatment 0.932 0.89952 1.8215 0.167 0.13305 0.3275 0.12 0.085626 0.2274 1.3719 0.7358 1419705 TimTec1_005636 CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A05 compound treatment -0.071 -0.10348 -0.2095 -0.2 -0.23395 -0.5758 -0.154 -0.18837 -0.5002 -0.7422 -0.9383 1732858 TimTec1_005637 Fc1ccc2C(=O)N(C3CCCCCCC3)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A06 compound treatment 2.737 2.7045 3.0182 1.727 1.6931 3.0983 2.308 2.2736 3.7357 5.6882 0.9953 3211530 TimTec1_005638 Fc1ccc(cc1)C2Nc3ccc(OC(F)(F)F)cc3C4C=CCC42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A07 compound treatment 0.4 0.36752 0.7442 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.0254 -0.0247 1737054 TimTec1_005639 Nn1c(CO)nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A08 compound treatment 0.667 0.63452 1.2849 0.455 0.42105 1.0362 0.714 0.67963 1.8046 2.382 0.974 1175030 TimTec1_005640 CC(C)(O)c1cn2ccccc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A09 compound treatment -0.231 -0.26348 -0.5335 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 -0.1504 -0.2304 1364286 TimTec1_005641 COc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A10 compound treatment 0.36 0.32752 0.6632 0.364 0.33005 0.8123 0.4 0.36563 0.9708 1.4124 0.9883 1357576 TimTec1_005642 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A11 compound treatment 0.417 0.38452 0.7786 -0.016 -0.049946 -0.1229 0.75 0.71563 1.9002 1.4756 0.7173 3211531 TimTec1_005643 CNC(=S)N(C)/N=C\1/C(=O)N(Cc2c(Cl)cccc2Cl)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A12 compound treatment 0.167 0.13452 0.2724 -0.3 -0.33395 -0.8219 0.364 0.32963 0.8752 0.1881 0.1528 3085598 TimTec1_005644 CCc1nn2c(C)cc(O)nc2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A13 compound treatment 0.095 0.062522 0.1266 0.053 0.019054 0.0469 -0.214 -0.24837 -0.6595 -0.2806 -0.4168 1530862 TimTec1_005645 C1Cc2c(C1)c3c(ccc4ccccc43)nc2c5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A14 compound treatment 0.0 -0.032478 -0.0658 -0.4 -0.43395 -1.068 -0.143 -0.17737 -0.471 -0.9265 -0.7925 1575017 TimTec1_005646 CC1CN(OC(O1)c2ccc3OCOc3c2)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A15 compound treatment 0.133 0.10052 0.2036 -0.583 -0.61695 -1.5183 0.0 -0.034374 -0.0913 -0.8118 -0.529 3085600 TimTec1_005647 OC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c3ccc(F)cc3)/S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A16 compound treatment 0.349 0.31652 0.6409 -0.176 -0.20995 -0.5167 -0.5 -0.53437 -1.4189 -0.7475 -0.4557 1628881 TimTec1_005648 CCC(N)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A17 compound treatment -0.897 -0.92948 -1.8821 -0.3 -0.33395 -0.8219 -1.0 -1.0344 -2.7465 -3.1468 -0.9176 3085602 TimTec1_005649 FC(F)(F)c1cccc(NCn2c(=S)oc3ccc(Cl)cc23)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A18 compound treatment -1.105 -1.1375 -2.3033 -0.8 -0.83395 -2.0524 -1.0 -1.0344 -2.7465 -4.1005 -0.9927 1127153 TimTec1_005650 CC(C)c1ccccc1NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A19 compound treatment 0.733 0.70052 1.4185 0.727 0.69305 1.7056 0.462 0.42763 1.1355 2.4593 0.9868 1348096 TimTec1_005651 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A20 compound treatment 1.222 1.1895 2.1776 0.692 0.65805 1.6195 2.438 2.4036 3.8073 4.3904 0.939 1611764 TimTec1_005652 COC(=O)CCn1cc(F)c(N)nc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A21 compound treatment 0.333 0.30052 0.6085 0.545 0.51105 1.2577 0.692 0.65763 1.7462 2.0856 0.9326 1564099 TimTec1_005653 CN(C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A22 compound treatment -0.381 -0.41348 -0.8373 1.364 1.3301 2.7892 1.308 1.2736 2.9483 2.8292 0.6827 1394944 TimTec1_005654 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A23 mock treatment 0.091 0.058522 0.1185 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0325 -0.1898 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 A24 mock treatment 0.25 0.21752 0.4405 0.273 0.23905 0.5883 0.273 0.23863 0.6336 0.9598 0.9891 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B01 compound treatment 1.471 1.4385 2.3794 0.438 0.40405 0.9944 1.286 1.2516 2.9241 3.636 0.9326 3211532 TimTec1_005655 SC1=NC(=O)/C(=C\c2cccnc2)/S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B02 compound treatment 3.438 3.4055 3.2282 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 1.654 0.5103 1491875 TimTec1_005656 COc1ccc(cc1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B03 compound treatment 0.526 0.49352 0.9993 1.364 1.3301 2.7892 0.462 0.42763 1.1355 2.8429 0.896 3085609 TimTec1_005657 Cc1nn(c(O)c1CCC#N)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B04 compound treatment 0.412 0.37952 0.7685 -0.571 -0.60495 -1.4888 0.462 0.42763 1.1355 0.2397 0.1184 3211533 TimTec1_005658 FC(F)(F)C(NCC1(CC2CC3CC(C2)C1)C3)(NC(=O)c4ccccc4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B05 compound treatment 0.568 0.53552 1.0844 1.5 1.4661 2.9146 0.8 0.76563 2.0329 3.4825 0.9373 3085612 TimTec1_005659 COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B06 compound treatment -0.477 -0.50948 -1.0317 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.8259 -0.7644 3085613 TimTec1_005660 Cc1cc(cc(C)c1O)C(O)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B07 compound treatment 0.0 -0.032478 -0.0658 1.091 1.0571 2.4928 1.083 1.0486 2.6778 2.9473 0.8055 3211534 TimTec1_005661 FC(F)(F)c1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B08 compound treatment 0.867 0.83452 1.6898 0.417 0.38305 0.9427 0.538 0.50363 1.3372 2.292 0.9744 1339353 TimTec1_005662 CCc1ccc(cc1)C(=O)c2c(c(c3cc(ccn23)C(C)(C)C)S(=O)(=O)CC)S(=O)(=O)CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B09 compound treatment -0.529 -0.56148 -1.137 -0.308 -0.34195 -0.8415 -0.467 -0.50137 -1.3313 -1.9109 -0.9838 1735427 TimTec1_005663 CC1(C)CC(=O)CC(C)(C)N1OC(=O)c2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B10 compound treatment 0.056 0.023522 0.0476 0.429 0.39505 0.9722 0.923 0.88863 2.3595 1.9511 0.7644 1503527 TimTec1_005664 CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B11 compound treatment 2.769 2.7365 3.0293 2.923 2.8891 3.7419 3.8 3.7656 4.345 6.4179 0.9896 1555325 TimTec1_005665 CCOc1ccccc1NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B12 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.409 0.708 3085617 TimTec1_005666 COc1ccc(/C=N/n2c(=O)c(nn3cnnc23)C(C)(C)C)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B13 compound treatment 0.529 0.49652 1.0054 1.083 1.0491 2.483 0.385 0.35063 0.931 2.5516 0.8997 1402991 TimTec1_005667 Cc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B14 compound treatment 0.125 0.092522 0.1874 3.357 3.3231 3.896 0.0 -0.034374 -0.0913 2.3048 0.5907 3085619 TimTec1_005668 CC/N=C\1/S/C(=C/c2sccc2C)/C(=O)N1CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B15 compound treatment 0.5 0.46752 0.9467 1.0 0.96605 2.3775 0.846 0.81163 2.1551 3.1635 0.9456 1257857 TimTec1_005669 OC1=C(C(C#Cc2ccccc2)C3=C(O)CCCC3=O)C(=O)CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B16 compound treatment 2.158 2.1255 2.7834 1.538 1.5041 2.9474 0.692 0.65763 1.7462 4.3168 0.978 1631021 TimTec1_005670 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3c(C)ccc4nsnc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B17 compound treatment 0.5 0.46752 0.9467 0.909 0.87505 2.1535 0.923 0.88863 2.3595 3.1522 0.9461 1219783 TimTec1_005671 COc1ccc(cc1)N2C(=O)NC(=O)C(Cc3ccc(O)c(OC)c3)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B18 compound treatment -0.375 -0.40748 -0.8251 -0.273 -0.30695 -0.7554 0.0 -0.034374 -0.0913 -0.9652 -0.86 3211535 TimTec1_005672 Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2)n[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B19 compound treatment 0.379 0.34652 0.7017 0.923 0.88905 2.188 0.769 0.73463 1.9506 2.7945 0.9272 1033315 TimTec1_005673 Cc1cc(C)n(n1)C(=S)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B20 compound treatment 1.667 1.6345 2.5138 0.286 0.25205 0.6203 0.714 0.67963 1.8046 2.8514 0.9035 3085624 TimTec1_005674 CSc1snc(O)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B21 compound treatment 0.714 0.68152 1.38 0.308 0.27405 0.6745 0.5 0.46563 1.2364 1.9 0.9636 3211536 TimTec1_005675 CCc1ccc(cc1)C2=Nn3c(C)nnc3SC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B22 compound treatment 0.824 0.79152 1.6028 0.75 0.71605 1.7622 1.357 1.3226 3.0009 3.6754 0.9593 3085626 TimTec1_005676 O=C(Nc1cccc(c1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B23 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 -0.059 -0.093374 -0.2479 -0.151 -0.5577 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 B24 mock treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.0189 0.0489 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C01 compound treatment 0.938 0.90552 1.8336 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 1.341 0.6974 1675170 TimTec1_005677 C(Oc1cccc(c1)c2nnc3ccc4ccccc4n23)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C02 compound treatment 0.278 0.24552 0.4972 0.091 0.057054 0.1404 0.364 0.32963 0.8752 0.8734 0.8594 1346658 TimTec1_005678 Fc1ccccc1C2Nc3ccc4ccccc4c3C5C=CCC52 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C03 compound treatment 0.059 0.026522 0.0537 0.167 0.13305 0.3275 -0.091 -0.12537 -0.3329 0.0279 0.0593 3085628 TimTec1_005679 COC(C)n1cc(Br)c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C04 compound treatment 1.438 1.4055 2.3548 0.083 0.049054 0.1207 0.5 0.46563 1.2364 2.1431 0.8049 1681244 TimTec1_005680 Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C05 compound treatment 0.794 0.76152 1.542 -0.167 -0.20095 -0.4945 1.462 1.4276 3.1072 2.3987 0.6846 3085667 TimTec1_005681 Fc1ccc2C(=O)N(N3CCOCC3)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C06 compound treatment -0.316 -0.34848 -0.7056 -0.214 -0.24795 -0.6102 0.231 0.19663 0.5221 -0.4583 -0.4287 1270347 TimTec1_005682 Cn1c(=N)n(CC(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C07 compound treatment 0.091 0.058522 0.1185 0.909 0.87505 2.1535 0.714 0.67963 1.8046 2.3536 0.8369 1454435 TimTec1_005683 CSc1nc2-c3ccccc3CC(C)(C)c2c(=O)n1Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C08 compound treatment 1.308 1.2755 2.2518 0.3 0.26605 0.6548 0.417 0.38263 1.016 2.2647 0.8861 1371600 TimTec1_005684 Cc1ccc(cc1)C(=O)Cn2c(=N)n(C)c3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C09 compound treatment -0.786 -0.81848 -1.6574 -0.24 -0.27395 -0.6742 1.417 1.3826 3.0627 0.4221 0.119 1605543 TimTec1_005685 CSC1=NC2(Cc3ccccc13)CCCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C10 compound treatment 0.0 -0.032478 -0.0658 -0.176 -0.20995 -0.5167 0.714 0.67963 1.8046 0.7056 0.3757 1564745 TimTec1_005686 CC(C)(O)C#Cc1ccc(cc1)C(=O)NCC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C11 compound treatment 0.824 0.79152 1.6028 -0.143 -0.17695 -0.4355 0.083 0.048626 0.1291 0.7485 0.4493 3085653 TimTec1_005687 O=C(Nc1ccccc1)OCC23COC(N3C(OC2)c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C12 compound treatment 0.214 0.18152 0.3676 0.231 0.19705 0.485 0.5 0.46563 1.2364 1.206 0.8752 1696532 TimTec1_005688 O=C1N(C(Nc2ccccc12)c3cccs3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C13 compound treatment 0.313 0.28052 0.568 -0.167 -0.20095 -0.4945 -0.083 -0.11737 -0.3117 -0.1375 -0.1687 3211537 TimTec1_005689 Cc1ccc(/N=C/2\NC(=O)C(Cc3cccc(c3)C(F)(F)F)S2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C14 compound treatment -0.105 -0.13748 -0.2784 -0.069 -0.10295 -0.2534 0.182 0.14763 0.392 -0.0807 -0.1485 1190215 TimTec1_005690 CC(C1Nc2ccccc2C(=O)N1c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C15 compound treatment 1.625 1.5925 2.4866 0.818 0.78405 1.9296 2.273 2.2386 3.7156 4.6948 0.9641 1378935 TimTec1_005691 CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc3CCCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C16 compound treatment 1.0 0.96752 1.9592 0.8 0.76605 1.8853 0.909 0.87463 2.3223 3.5604 0.9957 1327450 TimTec1_005692 CCC(=O)Nc1nonc1c2nc3ccccc3n2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C17 compound treatment -0.222 -0.25448 -0.5153 -0.083 -0.11695 -0.2878 0.143 0.10863 0.2884 -0.2972 -0.4523 3211622 TimTec1_005693 CCC(=O)NC(Nc1sc2CCCCc2c1C#N)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C18 compound treatment -0.222 -0.25448 -0.5153 -0.429 -0.46295 -1.1393 -0.154 -0.18837 -0.5002 -1.2441 -0.9238 1168333 TimTec1_005694 CC(C)CCN1NC2(CCCCC2)NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C19 compound treatment 0.909 0.87652 1.7749 0.917 0.88305 2.1732 0.923 0.88863 2.3595 3.6417 0.9933 3211623 TimTec1_005695 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(C)c(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C20 compound treatment 0.357 0.32452 0.6571 0.364 0.33005 0.8123 0.667 0.63263 1.6798 1.8182 0.9191 1532646 TimTec1_005696 Cn1nccc1C(=O)NCCN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C21 compound treatment -0.083 -0.11548 -0.2338 1.125 1.0911 2.5335 0.878 0.84363 2.24 2.621 0.7732 1534811 TimTec1_005697 COc1c(O)ccc2c(OC)c3ccoc3nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C22 compound treatment 0.2 0.16752 0.3392 0.308 0.27405 0.6745 0.0 -0.034374 -0.0913 0.5326 0.7003 3085660 TimTec1_005698 Cn1c2ccccc2c3nnc(SCc4ccc(F)cc4Cl)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C23 mock treatment -0.389 -0.42148 -0.8535 0.077 0.043054 0.106 0.077 0.042626 0.1132 -0.3662 -0.4222 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 C24 mock treatment 0.133 0.10052 0.2036 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.126 0.5102 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D01 compound treatment 0.625 0.59252 1.1998 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.8606 0.707 3211624 TimTec1_005699 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3ccc(OC(F)(F)F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D02 compound treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 -0.3 -0.33437 -0.8878 -0.8174 -0.8204 3085662 TimTec1_005700 C(Sc1ncn[nH]1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D03 compound treatment 1.0 0.96752 1.9592 0.875 0.84105 2.0699 0.091 0.056626 0.1504 2.413 0.8455 3211625 TimTec1_005701 Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c4ccccc4)/S2)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D04 compound treatment -0.187 -0.21948 -0.4444 -0.389 -0.42295 -1.0409 -0.083 -0.11737 -0.3117 -1.0375 -0.8838 3085663 TimTec1_005702 FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c3ccccc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D05 compound treatment -0.882 -0.91448 -1.8518 -1.273 -1.3069 -3.2165 -1.273 -1.3074 -3.4714 -4.9303 -0.9702 3211626 TimTec1_005703 CCC1(C)OC(=Nc2ccccc21)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D06 compound treatment 0.067 0.034522 0.0699 1.909 1.8751 3.2267 2.0 1.9656 3.5441 3.9495 0.8239 1384761 TimTec1_005704 Oc1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D07 compound treatment 1.667 1.6345 2.5138 1.353 1.3191 2.7784 1.625 1.5906 3.2567 4.9357 0.9942 1725838 TimTec1_005705 CSc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D08 compound treatment 1.063 1.0305 2.0256 0.571 0.53705 1.3217 0.438 0.40363 1.0717 2.5513 0.9644 1630880 TimTec1_005706 Cn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D09 compound treatment 0.125 0.092522 0.1874 0.143 0.10905 0.2684 -0.435 -0.46937 -1.2463 -0.4564 -0.3542 1339859 TimTec1_005707 COc1cc2ccccc2cc1C(=O)NCCC3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D10 compound treatment 0.545 0.51252 1.0378 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.4983 0.4767 1488964 TimTec1_005708 CC(C)(C)c1ccc(cc1)C23OC(=O)C(C)(C)C3OC(=O)C2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D11 compound treatment 2.765 2.7325 3.0279 2.941 2.9071 3.7489 3.071 3.0366 4.0968 6.2779 0.9925 1458934 TimTec1_005709 C1CN(CCN1)C2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D12 compound treatment 0.708 0.67552 1.3679 0.267 0.23305 0.5736 0.133 0.098626 0.2619 1.2721 0.8446 3211627 TimTec1_005710 O=C/1NC(=S)N\C1=C\c2cc3ccccc3nc2N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D13 compound treatment -0.467 -0.49948 -1.0114 -0.5 -0.53395 -1.3141 0.333 0.29863 0.7929 -0.8848 -0.4814 1617853 TimTec1_005711 Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D14 compound treatment 5.643 5.6105 3.6264 4.615 4.5811 4.2216 4.636 4.6016 4.559 7.1632 0.9957 1422235 TimTec1_005712 Brc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D15 compound treatment -0.8 -0.83248 -1.6857 -0.786 -0.81995 -2.0179 -0.818 -0.85237 -2.2633 -3.445 -0.993 3211628 TimTec1_005713 CCN(CC)c1ccc(cc1)C2(NN(C(=C2C#N)N)c3ccccc3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D16 compound treatment 3.25 3.2175 3.1779 3.353 3.3191 3.8947 3.917 3.8826 4.3787 6.6114 0.9918 3085673 TimTec1_005714 C/C(=N\c1ccccc1)/C2=C(O)C=C(CC2c3ccco3)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D17 compound treatment -0.056 -0.088478 -0.1792 0.083 0.049054 0.1207 -0.167 -0.20137 -0.5347 -0.3424 -0.5938 3211629 TimTec1_005715 Fc1ccc(CCN2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)/C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D18 compound treatment 0.933 0.90052 1.8235 1.545 1.5111 2.9533 1.75 1.7156 3.3604 4.698 0.9725 1524909 TimTec1_005716 COc1ccccc1c2nnc(o2)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D19 compound treatment -0.053 -0.085478 -0.1731 -0.062 -0.095946 -0.2361 -0.071 -0.10537 -0.2798 -0.3978 -0.9823 3211630 TimTec1_005717 COc1cccc(c1)c2cc(nc(SC3CC(=O)C4OCC3O4)n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D20 compound treatment 0.063 0.030522 0.0618 0.5 0.46605 1.147 0.308 0.27363 0.7265 1.1174 0.8221 3085676 TimTec1_005718 FC(F)(F)c1cccc(c1)N2C(=O)CC(Cc3ccccc3)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D21 compound treatment -0.2 -0.23248 -0.4708 0.077 0.043054 0.106 -0.409 -0.44337 -1.1773 -0.8903 -0.6998 3211631 TimTec1_005719 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)S(=O)(=O)N)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D22 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0669 0.2117 3085679 TimTec1_005720 Cc1cccc2nc(=S)n(C(=O)c3ccc(F)cc3)n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D23 mock treatment -0.5 -0.53248 -1.0782 0.067 0.033054 0.0813 0.143 0.10863 0.2884 -0.409 -0.3655 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 D24 mock treatment -0.4 -0.43248 -0.8757 0.15 0.11605 0.2856 0.267 0.23263 0.6177 0.0159 0.0143 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E01 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.071 0.036626 0.0973 0.0708 0.4765 3211632 TimTec1_005721 Cc1cc(F)c(F)c(C(=O)n2ccnc2)c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E02 compound treatment -0.267 -0.29948 -0.6064 -0.3 -0.33395 -0.8219 -0.214 -0.24837 -0.6595 -1.2054 -0.9914 1584802 TimTec1_005722 O=C(CSc1ccccc1)Nc2c(oc3ccccc23)C(=O)C4CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E03 compound treatment 1.375 1.3425 2.3062 1.385 1.3511 2.8094 1.316 1.2816 2.9571 4.6607 0.9947 3211633 TimTec1_005723 COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E04 compound treatment 1.0 0.96752 1.9592 0.7 0.66605 1.6392 0.692 0.65763 1.7462 3.0857 0.9972 3211634 TimTec1_005724 CC(C)COC(=O)C1=C(C)Nc2cc(ccc2S1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E05 compound treatment 0.217 0.18452 0.3736 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.5532 0.7184 3085682 TimTec1_005725 Fc1ccc(COc2ccccc2/C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E06 compound treatment 0.696 0.66352 1.3436 3.455 3.4211 3.9271 4.077 4.0426 4.4227 5.5965 0.9227 3211635 TimTec1_005726 CN(C)c1ccc(/C=C\2/Oc3c(ccc(O)c3O)C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E07 compound treatment -0.217 -0.24948 -0.5052 -0.545 -0.57895 -1.4248 -0.923 -0.95737 -2.5421 -2.5819 -0.873 3211636 TimTec1_005727 CCn/1c(cs\c1=N\c2cc(OC)c(Cl)cc2OC)c3ccc(F)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E08 compound treatment -1.375 -1.4075 -2.85 -0.8 -0.83395 -2.0524 -1.333 -1.3674 -3.6307 -4.9266 -0.9753 1668810 TimTec1_005728 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(Cc4ccccc4)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E09 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.5222 -0.6848 1468867 TimTec1_005729 NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E10 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.154 0.11963 0.3176 0.2265 0.6408 1221615 TimTec1_005730 CCc1ccc2cc(cn2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E11 compound treatment 0.417 0.38452 0.7786 0.3 0.26605 0.6548 0.25 0.21563 0.5725 1.1581 0.9921 3211637 TimTec1_005731 CC1SC(N(C1=O)c2ccccc2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E12 compound treatment -0.25 -0.28248 -0.572 0.273 0.23905 0.5883 0.5 0.46563 1.2364 0.7232 0.4874 1203111 TimTec1_005732 Cc1cc(C(=O)O)c(C#N)c(N)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E13 compound treatment 0.688 0.65552 1.3274 0.688 0.65405 1.6097 0.0 -0.034374 -0.0913 1.643 0.7867 3211638 TimTec1_005733 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E14 compound treatment 0.667 0.63452 1.2849 0.0 -0.033946 -0.0835 -0.286 -0.32037 -0.8507 0.2024 0.1312 3085709 TimTec1_005734 Cc1nc2ccccc2c(=O)n1c3ccc4OC(F)(F)Oc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E15 compound treatment -0.118 -0.15048 -0.3047 -0.364 -0.39795 -0.9794 -0.312 -0.34637 -0.9197 -1.2724 -0.9236 3085711 TimTec1_005735 C/C(=C/C(=O)C1CC1)/C2CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E16 compound treatment 6.476 6.4435 3.7227 4.444 4.4101 4.1851 3.417 3.3826 4.2236 7.0041 0.9984 1198283 TimTec1_005736 CC(C(=O)Nc1ccc2OCCOc2c1)n3nnc(n3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E17 compound treatment 1.913 1.8805 2.6592 0.4 0.36605 0.9009 0.538 0.50363 1.3372 2.8274 0.9092 1200453 TimTec1_005737 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc4OCOc4c3)C(=O)Nc5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E18 compound treatment 1.339 1.3065 2.2773 1.0 0.96605 2.3775 1.231 1.1966 2.8614 4.3395 0.9949 1488913 TimTec1_005738 CCCc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E19 compound treatment 0.467 0.43452 0.8799 0.364 0.33005 0.8123 0.462 0.42763 1.1355 1.6325 0.9893 1378082 TimTec1_005739 CCOC(=O)C1(CCN(CC1)C(=O)c2ccccc2O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E20 compound treatment 0.824 0.79152 1.6028 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.9788 0.9387 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E21 compound treatment 0.118 0.085522 0.1732 -0.375 -0.40895 -1.0064 -0.437 -0.47137 -1.2516 -1.2037 -0.7452 1315806 TimTec1_005741 CC(=O)Oc1ccc(C)cc1n2nc3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E22 compound treatment 0.308 0.27552 0.5579 0.727 0.69305 1.7056 1.154 1.1196 2.7688 2.9054 0.8806 3085715 TimTec1_005742 COc1ccccc1N/C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.0209 -0.1343 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 E24 mock treatment -0.083 -0.11548 -0.2338 -0.083 -0.11695 -0.2878 0.364 0.32963 0.8752 0.2041 0.2148 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F01 compound treatment -0.176 -0.20848 -0.4222 0.182 0.14805 0.3644 -0.167 -0.20137 -0.5347 -0.3421 -0.4428 1415787 TimTec1_005743 O=C(Cn1nnc(n1)c2ccc3OCOc3c2)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F02 compound treatment -0.043 -0.075478 -0.1528 -0.667 -0.70095 -1.7251 0.917 0.88263 2.3436 0.2689 0.0923 1291024 TimTec1_005744 Cc1[nH]c2ccccc2c1CCNC(=O)c3cc4cc(Br)ccc4oc3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F03 compound treatment -0.421 -0.45348 -0.9183 0.231 0.19705 0.485 -0.308 -0.34237 -0.9091 -0.775 -0.5616 3085718 TimTec1_005745 FC(F)(F)c1nnc(S)n1/N=C/c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F04 compound treatment -0.6 -0.63248 -1.2807 -0.5 -0.53395 -1.3141 -0.462 -0.49637 -1.318 -2.259 -0.9999 1647381 TimTec1_005746 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NCc3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F05 compound treatment 1.5 1.4675 2.4005 1.273 1.2391 2.6976 1.308 1.2736 2.9483 4.6456 0.9965 1416263 TimTec1_005747 Cc1c(NC(=O)C2CCCC2)c(=O)n(c3ccccc3)n1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F06 compound treatment 0.786 0.75352 1.5258 1.0 0.96605 2.3775 1.286 1.2516 2.9241 3.9418 0.9695 3211747 TimTec1_005748 Cc1cc(S)c2n(Cc3ccc(Cl)cc3Cl)nc[n+]2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F07 compound treatment 0.483 0.45052 0.9123 1.643 1.6091 3.0336 0.333 0.29863 0.7929 2.736 0.8378 1581088 TimTec1_005749 Fc1cccc(Cl)c1C2N3CCCCN23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F08 compound treatment 0.75 0.71752 1.4529 0.792 0.75805 1.8656 0.462 0.42763 1.1355 2.5715 0.9803 1406168 TimTec1_005750 COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F09 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.556 0.52163 1.385 0.9507 0.6673 3211748 TimTec1_005751 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)Nc3nn(nc3C(=O)N)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F10 compound treatment 0.389 0.35652 0.7219 2.0 1.9661 3.2856 2.4 2.3656 3.7869 4.5001 0.8884 3087784 TimTec1_005752 CC1(NC(C2C1C(=O)N(C2=O)c3ccccc3)c4cc(Br)ccc4O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F11 compound treatment -0.231 -0.26348 -0.5335 -0.143 -0.17695 -0.4355 -0.118 -0.15237 -0.4046 -0.793 -0.9929 3211749 TimTec1_005753 N#CCC1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F12 compound treatment 0.071 0.038522 0.078 -0.167 -0.20095 -0.4945 0.077 0.042626 0.1132 -0.1751 -0.3412 1605647 TimTec1_005754 COc1ccc(cc1OC)C2C(Oc3ccc(Cl)cc3C)C(=O)N2c4ccc(C)c(C)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F13 compound treatment -0.118 -0.15048 -0.3047 -0.083 -0.11695 -0.2878 -0.273 -0.30737 -0.8162 -0.8133 -0.8864 3087785 TimTec1_005755 C[S+](C)c1c(O)n(c2ccccc2F)c(=O)[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F14 compound treatment 0.125 0.092522 0.1874 0.417 0.38305 0.9427 0.333 0.29863 0.7929 1.1102 0.891 1201797 TimTec1_005756 Fc1cc(Cl)c(cc1F)C(=O)NC2C3CC4CC(C3)CC2C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F15 compound treatment 1.941 1.9085 2.6743 1.0 0.96605 2.3775 1.067 1.0326 2.6566 4.4504 0.9986 1326307 TimTec1_005757 CC(Sc1nc(N)cc(N)n1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F16 compound treatment 0.833 0.80052 1.621 1.923 1.8891 3.236 1.929 1.8946 3.4948 4.8219 0.9584 1664927 TimTec1_005758 C=CCn1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F17 compound treatment 1.04 1.0075 2.0018 1.0 0.96605 2.3775 0.933 0.89863 2.3861 3.906 0.9969 3087786 TimTec1_005759 CC(Nc1nc(F)cc(=O)[nH]1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F18 compound treatment -0.115 -0.14748 -0.2986 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 -0.0361 -0.0797 3211750 TimTec1_005760 CCOC(=O)/C=C/1\NC(C)(C)Cc2cc(OC)c(O)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F19 compound treatment 0.176 0.14352 0.2906 0.375 0.34105 0.8393 0.529 0.49463 1.3134 1.4107 0.8897 3211751 TimTec1_005761 O=C(CSc1nnnn1c2ccccc2)NCCC3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F20 compound treatment -0.375 -0.40748 -0.8251 -0.143 -0.17695 -0.4355 -0.154 -0.18837 -0.5002 -1.0166 -0.9603 3087787 TimTec1_005762 CC1SC2(CCCCC2)N(C1=O)c3cc(C)cc(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F21 compound treatment 0.071 0.038522 0.078 -0.25 -0.28395 -0.6988 1.192 1.1576 2.8153 1.267 0.4366 3211752 TimTec1_005763 CC(=O)NC(NCCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F22 compound treatment -0.167 -0.19948 -0.4039 0.429 0.39505 0.9722 0.5 0.46563 1.2364 1.0419 0.6416 1523330 TimTec1_005764 O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccs3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F23 mock treatment 0.143 0.11052 0.2238 0.357 0.32305 0.795 0.059 0.024626 0.0654 0.626 0.7555 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 F24 mock treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.3811 0.9373 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G01 compound treatment 0.4 0.36752 0.7442 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.7027 0.8444 3087788 TimTec1_005765 Fc1ccccc1c2nnc3ccc(cn23)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G02 compound treatment 0.556 0.52352 1.0601 -0.069 -0.10295 -0.2534 0.273 0.23863 0.6336 0.8316 0.6596 3211753 TimTec1_005766 CN1C(=O)N(C)C2(N=C3SCC(=O)N3NC12c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G03 compound treatment -0.647 -0.67948 -1.3759 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 -1.045 -0.6978 1444799 TimTec1_005767 OC1=C(C(N(C1=O)c2cccnc2)c3ccccc3)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G04 compound treatment 0.214 0.18152 0.3676 0.1 0.066054 0.1626 0.182 0.14763 0.392 0.5324 0.9483 1457617 TimTec1_005768 O=C(N1N=CCC1c2ccccc2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G05 compound treatment 2.615 2.5825 2.9743 0.7 0.66605 1.6392 1.786 1.7516 3.3886 4.6201 0.963 1406350 TimTec1_005769 Clc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc45)sc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G06 compound treatment -0.2 -0.23248 -0.4708 -0.533 -0.56695 -1.3953 -0.538 -0.57237 -1.5198 -1.9548 -0.9237 1302719 TimTec1_005770 COC(=O)c1ccccc1NCNc2ccccc2C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G07 compound treatment -0.25 -0.28248 -0.572 0.167 0.13305 0.3275 0.438 0.40363 1.0717 0.4776 0.3796 1261268 TimTec1_005771 CCCC(=C1C(=O)NC(=O)NC1=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G08 compound treatment 1.923 1.8905 2.6646 0.909 0.87505 2.1535 1.154 1.1196 2.7688 4.3803 0.9944 1028239 TimTec1_005772 S=c1sscc1c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G09 compound treatment 0.061 0.028522 0.0578 -0.071 -0.10495 -0.2583 1.302 1.2676 2.9418 1.5827 0.5358 3211754 TimTec1_005773 CCOC(=O)Cc1nc(C)cs1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G10 compound treatment 0.467 0.43452 0.8799 0.167 0.13305 0.3275 0.143 0.10863 0.2884 0.8636 0.8793 1366551 TimTec1_005774 CCC1C(OC(=O)C(C)(C)C1=O)c2cccc(Br)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G11 compound treatment -0.222 -0.25448 -0.5153 -0.692 -0.72595 -1.7866 -0.571 -0.60537 -1.6074 -2.257 -0.9183 3087789 TimTec1_005775 CC(=O)OC(C)(C)C#CCN1CCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G12 compound treatment 0.7 0.66752 1.3517 0.8 0.76605 1.8853 0.692 0.65763 1.7462 2.877 0.9909 3211755 TimTec1_005776 O=C/1Nc2ccccc2\C1=C/3\NC(=S)N(C3=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G13 compound treatment -0.067 -0.099478 -0.2014 -0.167 -0.20095 -0.4945 0.083 0.048626 0.1291 -0.3273 -0.5957 3087790 TimTec1_005777 CCOC1=NOC2C3CCC(C3)C21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G14 compound treatment 0.375 0.34252 0.6936 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.8371 0.9556 3211756 TimTec1_005778 COc1ccc(cc1)C2OCC(C)(CO2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G15 compound treatment -0.526 -0.55848 -1.1309 -0.364 -0.39795 -0.9794 -0.846 -0.88037 -2.3376 -2.568 -0.9253 3087791 TimTec1_005779 Nc1ccc(OC(F)(F)F)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G16 compound treatment -0.4 -0.43248 -0.8757 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 -0.188 -0.1734 1233416 TimTec1_005780 C(Sc1nnnn1c2ccc3OCOc3c2)C4CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G17 compound treatment 0.308 0.27552 0.5579 -0.091 -0.12495 -0.3075 0.077 0.042626 0.1132 0.2099 0.3244 1922264 TimTec1_005781 CC1(C)COC(O)(CC1=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G18 compound treatment -0.057 -0.089478 -0.1812 -0.267 -0.30095 -0.7406 0.308 0.27363 0.7265 -0.1127 -0.1071 1589793 TimTec1_005782 CCc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)N(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G19 compound treatment 0.333 0.30052 0.6085 1.0 0.96605 2.3775 1.0 0.96563 2.564 3.2043 0.9028 3087792 TimTec1_005783 CSC1=NC2C(N1)N(C)C(=O)N2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G20 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.462 -0.49637 -1.318 -0.9764 -0.7206 1362774 TimTec1_005784 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(O2)c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G21 compound treatment -0.125 -0.15748 -0.3189 -0.25 -0.28395 -0.6988 1.0 0.96563 2.564 0.8927 0.3335 3087793 TimTec1_005785 O=C(Oc1ccc(cc1)c2cnc3ccccc3n2)/C=C/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G22 compound treatment 0.286 0.25352 0.5134 0.273 0.23905 0.5883 0.429 0.39463 1.0478 1.241 0.9497 1511555 TimTec1_005786 Clc1ccc2oc(=O)n(C(=O)NC3CCCCC3)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G23 mock treatment 0.238 0.20552 0.4162 0.125 0.091054 0.2241 0.125 0.090626 0.2406 0.5086 0.9589 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 G24 mock treatment -0.412 -0.44448 -0.9 -0.25 -0.28395 -0.6988 -0.077 -0.11137 -0.2957 -1.0938 -0.9292 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H01 compound treatment 0.632 0.59952 1.214 0.5 0.46605 1.147 0.3 0.26563 0.7053 1.7703 0.9765 1788039 TimTec1_005787 Fc1ccccc1c2nnn(CC(=O)N3CCCCC3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H02 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.4468 0.6598 1578958 TimTec1_005788 COc1ccc(Cl)cc1S(=O)(=O)N2CCN(CC2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H03 compound treatment 0.75 0.71752 1.4529 0.786 0.75205 1.8508 1.1 1.0656 2.7001 3.4664 0.9678 3087794 TimTec1_005789 COc1cc2CC(C)(C)N=C(NC(C)C(=O)O)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H04 compound treatment 0.357 0.32452 0.6571 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.4078 0.6013 3087795 TimTec1_005790 NCCN1C(=O)S/C(=C/c2cccs2)/C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H05 compound treatment 0.632 0.59952 1.214 0.75 0.71605 1.7622 0.846 0.81163 2.1551 2.9626 0.9755 1701075 TimTec1_005791 CCn1c(=N)n(CC(=O)c2cccs2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H06 compound treatment 0.714 0.68152 1.38 1.091 1.0571 2.4928 1.167 1.1326 2.7849 3.8438 0.9648 1332043 TimTec1_005792 COC(=O)NC1CSCC1OC(=O)CCCN2C(=O)c3ccccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H07 compound treatment 0.0 -0.032478 -0.0658 0.467 0.43305 1.0658 0.167 0.13263 0.3522 0.7807 0.6943 3087798 TimTec1_005793 COc1nsc(SC)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H08 compound treatment -1.095 -1.1275 -2.2831 -0.571 -0.60495 -1.4888 -0.714 -0.74837 -1.9871 -3.3249 -0.9857 1015156 TimTec1_005794 COc1ccc(Cl)cc1NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H09 compound treatment 0.632 0.59952 1.214 0.0 -0.033946 -0.0835 -0.381 -0.41537 -1.1029 0.0159 0.0097 1397048 TimTec1_005795 COc1cc2ccccc2cc1C(=O)NC(C)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H10 compound treatment 0.438 0.40552 0.8212 0.929 0.89505 2.2028 1.0 0.96563 2.564 3.2262 0.9274 3087801 TimTec1_005796 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4c(F)cccc4F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H11 compound treatment 3.063 3.0305 3.1238 2.571 2.5371 3.5928 1.357 1.3226 3.0009 5.6105 0.9969 1338227 TimTec1_005797 COc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccccc3F)c4ccccc4)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H12 compound treatment 2.261 2.2285 2.8306 1.719 1.6851 3.0923 2.071 2.0366 3.5913 5.493 0.9951 1493728 TimTec1_005798 C1Oc2ccc(cc2O1)c3cc4ccccn4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H13 compound treatment 1.0 0.96752 1.9592 0.571 0.53705 1.3217 0.3 0.26563 0.7053 2.3014 0.9331 1440128 TimTec1_005799 COc1cc(NC(=O)NC2(CC2)c3ccccc3)c(OC)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H14 compound treatment 0.462 0.42952 0.8698 0.545 0.51105 1.2577 0.25 0.21563 0.5725 1.5589 0.9547 1272978 TimTec1_005800 Cc1cc(NS(=O)(=O)c2ccccc2)cc(c1O)S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H15 compound treatment 0.267 0.23452 0.4749 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1732 0.353 3211757 TimTec1_005801 Cc1cc(Cl)nc(NN)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H16 compound treatment -0.214 -0.24648 -0.4991 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.288 0.3254 1520603 TimTec1_005802 Cn1c2ccc(Br)cc2c3nnc(SCc4ccc5nonc5c4)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H17 compound treatment -0.524 -0.55648 -1.1268 -0.5 -0.53395 -1.3141 -0.692 -0.72637 -1.9287 -2.5228 -0.9734 1486800 TimTec1_005803 CN(C)CP(=O)(O)CCn1c2ccccc2c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H18 compound treatment 3.571 3.5385 3.2616 1.364 1.3301 2.7892 1.538 1.5036 3.1791 5.3288 0.9978 1194716 TimTec1_005804 OC(=O)C1Sc2c(sc(=O)n2Cc3ccccc3)C4C1C(=O)Oc5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H19 compound treatment 2.643 2.6105 2.9846 2.824 2.7901 3.7025 2.417 2.3826 3.7961 6.0525 0.9947 1203354 TimTec1_005805 Nc1nnc(CCCn2c(=O)oc3ccccc23)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H20 compound treatment 0.571 0.53852 1.0905 0.846 0.81205 1.9985 0.357 0.32263 0.8567 2.278 0.9365 3087859 TimTec1_005806 CC/N=C\1/S/C(=C/c2ccc(o2)c3ccc(F)cc3)/C(=O)N1CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H21 compound treatment 0.158 0.12552 0.2542 -0.071 -0.10495 -0.2583 -0.421 -0.45537 -1.2091 -0.7005 -0.5549 1544104 TimTec1_005807 CN(C)c1ccc(cc1)C2OC(=O)C(C)(C)C(=O)C2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H22 compound treatment 1.45 1.4175 2.3638 2.429 2.3951 3.525 1.929 1.8946 3.4948 5.4176 0.9854 3211853 TimTec1_005808 CCCn1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H23 mock treatment -0.316 -0.34848 -0.7056 0.357 0.32305 0.795 0.0 -0.034374 -0.0913 -0.0011 -0.001 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 H24 mock treatment -0.19 -0.22248 -0.4505 0.105 0.071054 0.1749 0.2 0.16563 0.4398 0.0948 0.145 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I01 compound treatment 0.375 0.34252 0.6936 0.471 0.43705 1.0756 0.154 0.11963 0.3176 1.2048 0.9137 1315061 TimTec1_005809 CCOC1(C)N(Nc2ccccc2C(=O)CC)c3ccccc3C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I02 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 0.294 0.25963 0.6894 0.4498 0.6284 1011005 TimTec1_005810 OC(=O)CSc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I03 compound treatment 0.786 0.75352 1.5258 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.8004 0.9484 3211854 TimTec1_005811 CC1(C)OC(=O)N(Nc2ccccc2)C1(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I04 compound treatment 0.174 0.14152 0.2866 0.778 0.74405 1.8311 -0.1 -0.13437 -0.3568 1.0167 0.5386 3087863 TimTec1_005812 Cc1c(Cl)cccc1NN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I05 compound treatment 0.875 0.84252 1.706 0.4 0.36605 0.9009 0.786 0.75163 1.9957 2.6574 0.9573 1462704 TimTec1_005813 CC(C)(C)NC(=O)CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I06 compound treatment 0.039 0.0065225 0.0132 1.545 1.5111 2.9533 1.923 1.8886 3.4905 3.728 0.8153 1663326 TimTec1_005814 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3ccccc3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I07 compound treatment 1.515 1.4825 2.4112 0.231 0.19705 0.485 2.077 2.0426 3.5952 3.7478 0.8604 3211855 TimTec1_005815 C1C/C(=C\c2nc3ccccc3[nH]2)/C(=C1)N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I08 compound treatment 0.267 0.23452 0.4749 0.1 0.066054 0.1626 0.071 0.036626 0.0973 0.4242 0.8296 1375813 TimTec1_005816 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I09 compound treatment 0.5 0.46752 0.9467 0.357 0.32305 0.795 1.615 1.5806 3.248 2.8808 0.8289 3087867 TimTec1_005817 COC(=O)c1c(CSC(=N)N)nc2n(Cc3ccccc3)c4ccccc4n12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I10 compound treatment 0.417 0.38452 0.7786 0.364 0.33005 0.8123 0.467 0.43263 1.1487 1.5817 0.9837 3211856 TimTec1_005818 CC1=C(OC(=O)c2ccccc2)C(C)(C)C(OC1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I11 compound treatment 0.909 0.87652 1.7749 1.9 1.8661 3.2207 3.077 3.0426 4.0992 5.2509 0.9535 3087868 TimTec1_005819 COC(=O)c1ccc(/N=C/2\SC(CC(=O)N2C)C(=O)O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I12 compound treatment 1.462 1.4295 2.3727 1.083 1.0491 2.483 1.545 1.5106 3.1855 4.6426 0.9911 3211857 TimTec1_005820 COc1ccc(/C=N/c2nnc(c3ccccc3)c(n2)c4ccccc4)c(C(=O)O)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I13 compound treatment 0.267 0.23452 0.4749 0.357 0.32305 0.795 0.231 0.19663 0.5221 1.0346 0.9732 3087871 TimTec1_005821 CC1CN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)/c5ccccc25)CC(C)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I14 compound treatment -0.278 -0.31048 -0.6287 -0.083 -0.11695 -0.2878 0.063 0.028626 0.076 -0.4853 -0.6976 1190190 TimTec1_005822 CC(=O)OC1c2ccccc2NC(c3ccccc3)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I15 compound treatment 1.214 1.1815 2.1704 0.5 0.46605 1.147 1.25 1.2156 2.8834 3.58 0.9454 1442650 TimTec1_005823 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccs2)SCC(=O)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I16 compound treatment -0.231 -0.26348 -0.5335 -0.545 -0.57895 -1.4248 0.0 -0.034374 -0.0913 -1.1833 -0.7764 3087873 TimTec1_005824 SC1=C(C#N)C2(CCCCC2)C(C(=N)N1)c3nc(cs3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I17 compound treatment 0.037 0.0045225 0.0092 0.2 0.16605 0.4087 0.214 0.17963 0.477 0.5166 0.8224 1201213 TimTec1_005825 OC(=O)c1ccc(N=NN2CCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I18 compound treatment 1.35 1.3175 2.2862 0.375 0.34105 0.8393 0.8 0.76563 2.0329 2.9783 0.9388 3211858 TimTec1_005826 CSc1ccc(cc1)S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I19 compound treatment 1.128 1.0955 2.0902 -0.429 -0.46295 -1.1393 0.538 0.50363 1.3372 1.3211 0.4838 1656330 TimTec1_005827 CC(C)(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)NS(=O)(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I20 compound treatment 0.857 0.82452 1.6696 0.5 0.46605 1.147 0.923 0.88863 2.3595 2.9884 0.961 1594685 TimTec1_005828 CC1C(C#N)(C#N)C2(C#N)C(OC1(C)OC2=N)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I21 compound treatment 0.538 0.50552 1.0236 0.455 0.42105 1.0362 0.643 0.60863 1.616 2.1223 0.9755 3211859 TimTec1_005829 O=C/1N(CN2CCN(CC2)c3ccccc3)c4ccccc4\C1=N\c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I22 compound treatment 0.308 0.27552 0.5579 1.455 1.4211 2.8745 1.0 0.96563 2.564 3.462 0.8895 1426903 TimTec1_005830 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4cccc(O)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I23 mock treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 0.231 0.19663 0.5221 0.6031 0.7641 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 I24 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.182 0.14763 0.392 0.0108 0.0215 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J01 compound treatment -0.25 -0.28248 -0.572 -0.091 -0.12495 -0.3075 -0.167 -0.20137 -0.5347 -0.8165 -0.9706 1380440 TimTec1_005831 CC(C)(CO)NC1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J02 compound treatment -0.187 -0.21948 -0.4444 -0.091 -0.12495 -0.3075 -0.077 -0.11137 -0.2957 -0.6049 -0.9818 1328534 TimTec1_005832 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J03 compound treatment -0.412 -0.44448 -0.9 -0.333 -0.36695 -0.9031 -0.385 -0.41937 -1.1135 -1.6839 -0.9948 3211860 TimTec1_005833 FC(F)(F)C1=CC(=NCCN1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J04 compound treatment -0.818 -0.85048 -1.7222 -0.692 -0.72595 -1.7866 -0.769 -0.80337 -2.1332 -3.2573 -0.9954 1159735 TimTec1_005834 CN(C)P1(=O)Nc2ccccc2S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J05 compound treatment -0.077 -0.10948 -0.2217 -0.182 -0.21595 -0.5315 -0.375 -0.40937 -1.087 -1.0624 -0.8637 1421447 TimTec1_005835 CC(C)(O)C1(C)NCCc2ccccc21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J06 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 -0.25 -0.28437 -0.7551 -0.6316 -0.7839 1178221 TimTec1_005836 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3ccc(C)c(C)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J07 compound treatment 1.629 1.5965 2.4892 2.056 2.0221 3.3203 1.739 1.7046 3.3516 5.2891 0.9916 1709992 TimTec1_005837 CC1(C)CC(CC(C)(C)N1)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J08 compound treatment 0.25 0.21752 0.4405 1.077 1.0431 2.4756 0.769 0.73463 1.9506 2.8098 0.8829 1603180 TimTec1_005838 O=C(NC1CCCCC1)C2CC(=O)OC32CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J09 compound treatment -0.263 -0.29548 -0.5983 -0.062 -0.095946 -0.2361 1.433 1.3986 3.0787 1.2957 0.412 1526847 TimTec1_005839 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccccc5C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J10 compound treatment -0.4 -0.43248 -0.8757 -1.077 -1.1109 -2.7341 -1.312 -1.3464 -3.575 -4.1481 -0.9047 3211861 TimTec1_005840 CCc1nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J11 compound treatment 0.6 0.56752 1.1492 0.667 0.63305 1.558 0.643 0.60863 1.616 2.496 0.9898 1564041 TimTec1_005841 CCN(C(=O)Cn1nnc(n1)c2ccc3OCOc3c2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J12 compound treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.4608 0.7184 3087925 TimTec1_005842 FC(F)(F)c1nnc2SCC(=Nn12)c3ccc(Cl)cc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J13 compound treatment 0.278 0.24552 0.4972 0.182 0.14805 0.3644 0.154 0.11963 0.3176 0.6808 0.9818 3211862 TimTec1_005843 CCN1C(=O)C2NN=C(C2C1=O)C(=O)c3nc(Cl)ccc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J14 compound treatment -0.158 -0.19048 -0.3857 0.364 0.33005 0.8123 0.333 0.29863 0.7929 0.7041 0.5873 1209557 TimTec1_005844 COc1ccc(cc1)C(=O)Nc2cc(C)c(O)c(c2C)S(=O)(=O)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J15 compound treatment 1.125 1.0925 2.0873 0.5 0.46605 1.147 0.353 0.31863 0.846 2.3558 0.9321 3211863 TimTec1_005845 Sc1nc(SCCOc2ccccc2)nc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J16 compound treatment 0.71 0.67752 1.3719 2.083 2.0491 3.3366 1.733 1.6986 3.3468 4.6507 0.9451 3087928 TimTec1_005846 CC(C)(C)C(=O)/C=C/1\NCCN\C1=C/C(=O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J17 compound treatment 2.316 2.2835 2.8548 1.909 1.8751 3.2267 1.412 1.3776 3.0576 5.2765 0.9988 1272266 TimTec1_005847 OC(=O)C(Cc1ccco1)P(=O)(O)CN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J18 compound treatment 0.429 0.39652 0.8029 0.75 0.71605 1.7622 0.6 0.56563 1.5019 2.3481 0.9581 1688384 TimTec1_005848 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J19 compound treatment -0.138 -0.17048 -0.3452 0.467 0.43305 1.0658 0.48 0.44563 1.1832 1.0992 0.6746 1696945 TimTec1_005849 COc1cccc(c1)C(=O)Nc2cccc(C)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J20 compound treatment 0.294 0.26152 0.5296 0.071 0.037054 0.0912 -0.286 -0.32037 -0.8507 -0.1327 -0.1319 3087931 TimTec1_005850 Cc1cccn2cc(cc12)c3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J21 compound treatment -0.062 -0.094478 -0.1913 -0.214 -0.24795 -0.6102 1.577 1.5426 3.2144 1.3931 0.4251 1142933 TimTec1_005851 Cc1ccc(cc1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J22 compound treatment 0.45 0.41752 0.8455 0.077 0.043054 0.106 0.4 0.36563 0.9708 1.1098 0.8592 3211864 TimTec1_005852 COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J23 mock treatment 0.214 0.18152 0.3676 0.462 0.42805 1.0535 0.267 0.23263 0.6177 1.177 0.923 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 J24 mock treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.333 0.29863 0.7929 0.481 0.5992 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K01 compound treatment 1.25 1.2175 2.2023 0.833 0.79905 1.9665 0.636 0.60163 1.5975 3.3292 0.9917 1683560 TimTec1_005853 CCn1c(nc2ccccc12)C(O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K02 compound treatment 0.556 0.52352 1.0601 0.273 0.23905 0.5883 0.12 0.085626 0.2274 1.083 0.8779 3088026 TimTec1_005854 O=C1CSC2=NCN(CN12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K03 compound treatment -0.667 -0.69948 -1.4164 -0.5 -0.53395 -1.3141 -0.231 -0.26537 -0.7046 -1.9833 -0.9644 3087964 TimTec1_005855 CCOC(=O)C1=C(C)NC(=NC1c2ccc(OC(=O)C)c(OC)c2)SC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K04 compound treatment -0.133 -0.16548 -0.3351 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.4237 -0.9134 3087966 TimTec1_005856 CC(=O)NCCOc1cccc2cccnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K05 compound treatment 0.793 0.76052 1.54 0.545 0.51105 1.2577 0.462 0.42763 1.1355 2.2708 0.9918 1264565 TimTec1_005857 Cn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K06 compound treatment 0.118 0.085522 0.1732 -0.667 -0.70095 -1.7251 0.077 0.042626 0.1132 -0.8306 -0.4781 3211865 TimTec1_005858 Clc1ccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K07 compound treatment 0.238 0.20552 0.4162 0.538 0.50405 1.2405 0.385 0.35063 0.931 1.494 0.9303 1638757 TimTec1_005859 CCN(CC)P1(=O)COc2ccccc2OC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K08 compound treatment -0.231 -0.26348 -0.5335 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.9215 -0.9458 3211945 TimTec1_005860 CCC1CCC2(CC1)SCC(=O)N2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K09 compound treatment 0.357 0.32452 0.6571 0.273 0.23905 0.5883 1.185 1.1506 2.8068 2.3396 0.7952 1385466 TimTec1_005861 COc1ccc(cc1)N(C)C(=O)C2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K10 compound treatment 0.538 0.50552 1.0236 0.25 0.21605 0.5317 0.538 0.50363 1.3372 1.6701 0.9457 1301245 TimTec1_005862 Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K11 compound treatment 3.667 3.6345 3.2846 2.929 2.8951 3.7442 3.214 3.1796 4.1514 6.455 0.9955 3087971 TimTec1_005863 CN(C)/C=N\c1ccc2nonc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K12 compound treatment -1.312 -1.3445 -2.7225 -0.929 -0.96295 -2.3699 -1.286 -1.3204 -3.5059 -4.9642 -0.9866 1432844 TimTec1_005864 CCOC(=O)c1c(CN2CCCC2)n(C)c3cc(Br)c(OC)cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K13 compound treatment 0.313 0.28052 0.568 0.417 0.38305 0.9427 0.091 0.056626 0.1504 0.959 0.8633 3211946 TimTec1_005865 CSC1=NC2(CC(Oc3cc(O)ccc32)c4ccccc4)CC(C)(C)N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K14 compound treatment 0.25 0.21752 0.4405 0.2 0.16605 0.4087 0.364 0.32963 0.8752 0.9956 0.9378 3087973 TimTec1_005866 CC(=O)N1C(=O)/C(=C\c2cccnc2)/NC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K15 compound treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.5734 -0.8554 1685221 TimTec1_005867 CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc3CC(C)CCc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K16 compound treatment -0.118 -0.15048 -0.3047 -0.167 -0.20095 -0.4945 0.25 0.21563 0.5725 -0.1309 -0.1605 3087975 TimTec1_005868 Oc1ccccc1c2cc(nn2Cc3ccc(Cl)cc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K17 compound treatment 0.125 0.092522 0.1874 -0.182 -0.21595 -0.5315 -0.071 -0.10537 -0.2798 -0.3602 -0.5725 1551420 TimTec1_005869 COC(=O)c1ccc(N=NN2CCCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K18 compound treatment 0.667 0.63452 1.2849 0.69 0.65605 1.6146 1.077 1.0426 2.6699 3.2155 0.9529 1545682 TimTec1_005870 COc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K19 compound treatment 0.667 0.63452 1.2849 0.929 0.89505 2.2028 0.929 0.89463 2.3754 3.385 0.9713 1253632 TimTec1_005871 O=C(N(Cc1ccccc1)c2ccccn2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K20 compound treatment 2.231 2.1985 2.8172 1.455 1.4211 2.8745 2.077 2.0426 3.5952 5.3618 0.9935 3211947 TimTec1_005872 COc1nc(OC)nc(n1)n2cnc(NC(=O)Nc3cccc(Cl)c3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K21 compound treatment 0.467 0.43452 0.8799 0.5 0.46605 1.147 1.542 1.5076 3.1827 3.0078 0.8604 1118061 TimTec1_005873 Sc1nc2-c3ccccc3CC(C4CCCCC4)c2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K22 compound treatment 0.143 0.11052 0.2238 0.462 0.42805 1.0535 -0.143 -0.17737 -0.471 0.4655 0.396 3211948 TimTec1_005874 CCC(C#N)C1(CC2CC3CC(C2)C1)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K23 mock treatment 0.05 0.017522 0.0355 0.125 0.091054 0.2241 0.0 -0.034374 -0.0913 0.0972 0.3973 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 K24 mock treatment 0.067 0.034522 0.0699 0.385 0.35105 0.864 0.214 0.17963 0.477 0.8145 0.8233 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L01 compound treatment 0.353 0.32052 0.649 -0.357 -0.39095 -0.9621 0.2 0.16563 0.4398 0.0731 0.0589 3087980 TimTec1_005875 COC(=O)c1ccc(cc1)C2OCC(C)(C)CO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L02 compound treatment 0.412 0.37952 0.7685 0.417 0.38305 0.9427 0.25 0.21563 0.5725 1.3185 0.9808 1135137 TimTec1_005876 CCOc1ccc(CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L03 compound treatment 0.643 0.61052 1.2363 -0.125 -0.15895 -0.3912 0.6 0.56563 1.5019 1.355 0.6829 3211949 TimTec1_005877 COc1ccc(CN/2C(=O)CC(S\C2=N/c3ccccc3)C(=O)N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L04 compound treatment -0.143 -0.17548 -0.3553 -0.273 -0.30695 -0.7554 -0.364 -0.39837 -1.0578 -1.252 -0.9291 1515423 TimTec1_005878 CCOc1nc(Cl)nc(n1)N2CCCCC2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L05 compound treatment 0.25 0.21752 0.4405 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.4099 0.854 3088028 TimTec1_005879 COc1ccc(cc1)C(=O)NC(N2CCCCC2c3cccnc3)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L06 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.3333 0.4539 1732675 TimTec1_005880 CCOc1ccc(CC(=O)Nc2ccccc2)cc1OCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L07 compound treatment 2.143 2.1105 2.7763 1.4 1.3661 2.8236 2.083 2.0486 3.5991 5.3111 0.9925 1230635 TimTec1_005881 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccc(O)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L08 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.286 0.25163 0.6681 1.5945 0.978 1233176 TimTec1_005882 CCNC(=O)C1CC(=O)OC21CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L09 compound treatment -0.65 -0.68248 -1.382 -0.143 -0.17695 -0.4355 -0.333 -0.36737 -0.9755 -1.6125 -0.9232 1157682 TimTec1_005883 COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L10 compound treatment 0.65 0.61752 1.2504 0.5 0.46605 1.147 0.231 0.19663 0.5221 1.6856 0.9495 3088032 TimTec1_005884 CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L11 compound treatment 2.882 2.8495 3.0671 3.214 3.1801 3.8483 0.929 0.89463 2.3754 5.3641 0.9816 3211950 TimTec1_005885 COc1ccccc1n2c(S)nnc2Cc3ccc(Cl)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L12 compound treatment 0.136 0.10352 0.2096 0.75 0.71605 1.7622 0.4 0.36563 0.9708 1.699 0.8399 1274328 TimTec1_005886 COc1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L13 compound treatment 0.167 0.13452 0.2724 0.474 0.44005 1.083 0.167 0.13263 0.3522 0.9859 0.8419 3211951 TimTec1_005887 COC(=O)C1=CN(CC2(CC3CC4CC(C3)C2)C4)C=C(C1c5ccc(F)cc5)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L14 compound treatment 0.471 0.43852 0.888 0.429 0.39505 0.9722 -0.091 -0.12537 -0.3329 0.8818 0.6493 1513069 TimTec1_005888 CC(C)c1c(NC(=O)c2ccc(Cl)cc2)cc(C)c(O)c1S(=O)(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L15 compound treatment 1.692 1.6595 2.5297 0.0 -0.033946 -0.0835 0.6 0.56563 1.5019 2.2794 0.7745 1273520 TimTec1_005889 CCn1c(SCCn2c(=S)n(C)c3ccccc23)nc4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L16 compound treatment 1.0 0.96752 1.9592 1.333 1.2991 2.7587 1.077 1.0426 2.6699 4.2653 0.9896 1715744 TimTec1_005890 C(N1CCCC1)c2cc3ccccc3c4COCc42 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L17 compound treatment 0.056 0.023522 0.0476 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.4642 0.8639 1402014 TimTec1_005891 Cc1nc2cccc(C(=O)Oc3ccc(cc3)C(C)(C)C)c2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L18 compound treatment 0.571 0.53852 1.0905 0.364 0.33005 0.8123 0.667 0.63263 1.6798 2.0684 0.9571 1594146 TimTec1_005892 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L19 compound treatment 1.786 1.7535 2.587 1.7 1.6661 3.0779 1.769 1.7346 3.3754 5.2194 0.9942 3088038 TimTec1_005893 CCc1nnc(NC(=O)CSc2nnc(c3cccs3)n2CC=C)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L20 compound treatment 4.563 4.5305 3.4657 1.923 1.8891 3.236 3.4 3.3656 4.2178 6.3043 0.9934 3211952 TimTec1_005894 CCN(CC)c1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L21 compound treatment 0.15 0.11752 0.238 0.071 0.037054 0.0912 -0.294 -0.32837 -0.8719 -0.3134 -0.345 3088039 TimTec1_005895 OC(=O)/C(=C/C(=O)c1ccccc1)/Nc2ccc(OC(F)(F)F)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L22 compound treatment -0.167 -0.19948 -0.4039 0.214 0.18005 0.4431 0.231 0.19663 0.5221 0.3241 0.4076 1788194 TimTec1_005896 CCOC(=O)c1c(C)c(NC(=O)C)c(C)n1C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.0301 -0.2086 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 L24 mock treatment 0.3 0.26752 0.5417 0.259 0.22505 0.5539 -0.071 -0.10537 -0.2798 0.471 0.5718 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M01 compound treatment 0.533 0.50052 1.0135 0.417 0.38305 0.9427 0.0 -0.034374 -0.0913 1.0767 0.7762 1430182 TimTec1_005897 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3ccc(C)cc3)no1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M02 compound treatment 0.238 0.20552 0.4162 1.9 1.8661 3.2207 2.692 2.6576 3.9341 4.3711 0.8569 1516860 TimTec1_005898 CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M03 compound treatment -0.238 -0.27048 -0.5477 -0.182 -0.21595 -0.5315 1.778 1.7436 3.3824 1.3298 0.3835 1315988 TimTec1_005899 Clc1ccccc1NCn2nc(c3ccccc3)n(CC=C)c2=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M04 compound treatment 0.238 0.20552 0.4162 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 0.0213 0.0412 3088042 TimTec1_005900 CCC(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M05 compound treatment -0.826 -0.85848 -1.7384 -0.273 -0.30695 -0.7554 -0.538 -0.57237 -1.5198 -2.3172 -0.9538 3211953 TimTec1_005901 CC(C)C1C(=C(N)Oc2n[nH]c(C)c12)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M06 compound treatment 1.826 1.7935 2.6104 0.316 0.28205 0.6941 2.267 2.2326 3.7121 4.051 0.8824 1171314 TimTec1_005902 COc1ccc(OC)c(CNc2ccc3n(C)c(C)nc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M07 compound treatment 0.541 0.50852 1.0297 -0.429 -0.46295 -1.1393 0.286 0.25163 0.6681 0.3225 0.1925 3088045 TimTec1_005903 CCOC(=O)C1=C(C)NC(=NC1c2ccccc2)SCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M08 compound treatment 0.8 0.76752 1.5542 0.5 0.46605 1.147 0.867 0.83263 2.2108 2.8359 0.966 1705094 TimTec1_005904 OC(=O)Cc1c(Sc2ccccc2)c3ccccc3n1Cc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M09 compound treatment 0.667 0.63452 1.2849 0.273 0.23905 0.5883 0.929 0.89463 2.3754 2.4529 0.8875 3211954 TimTec1_005905 CN(C)c1ccc(/C=C/2\C(=O)N(N=C2C(=O)Nc3ccccc3)c4ccccc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M10 compound treatment -0.357 -0.38948 -0.7887 0.455 0.42105 1.0362 0.571 0.53663 1.4249 0.9656 0.5002 1621165 TimTec1_005906 O1c2ccccc2N=C(c3ccccc3)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M11 compound treatment 0.933 0.90052 1.8235 0.364 0.33005 0.8123 1.067 1.0326 2.6566 3.0555 0.9195 1640716 TimTec1_005907 CCN(CC)C(=O)c1cn(nc1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M12 compound treatment 0.615 0.58252 1.1796 0.167 0.13305 0.3275 0.545 0.51063 1.3558 1.6529 0.9048 3211955 TimTec1_005908 OC(=O)C1CC(=O)N(CCc2ccccc2)/C(=N/CCc3ccccc3)/S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M13 compound treatment 1.0 0.96752 1.9592 0.455 0.42105 1.0362 0.188 0.15363 0.4079 1.9649 0.8719 3088114 TimTec1_005909 CCCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CCO)/SC1=S 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M14 compound treatment -0.636 -0.66848 -1.3536 0.091 0.057054 0.1404 0.077 0.042626 0.1132 -0.6351 -0.4651 1416853 TimTec1_005910 CCCCC(=O)Nc1ccc(cc1)c2csc(n2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M15 compound treatment -0.3 -0.33248 -0.6732 -0.25 -0.28395 -0.6988 0.167 0.13263 0.3522 -0.5888 -0.5704 3088116 TimTec1_005911 FC(F)(F)c1cccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M16 compound treatment 1.6 1.5675 2.4699 1.25 1.2161 2.6734 1.0 0.96563 2.564 4.4498 0.9995 1117685 TimTec1_005912 CN(C)c1ccc(cc1)C2OC(COc3ccccc3)CN(O2)C(=O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M17 compound treatment 1.44 1.4075 2.3563 0.7 0.66605 1.6392 0.857 0.82263 2.1843 3.5679 0.9892 1411622 TimTec1_005913 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M18 compound treatment 1.3 1.2675 2.2451 0.846 0.81205 1.9985 1.846 1.8116 3.4344 4.4329 0.9713 1119974 TimTec1_005914 COc1ccc(cc1)c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M19 compound treatment 1.571 1.5385 2.4503 1.0 0.96605 2.3775 2.615 2.5806 3.8973 5.0375 0.9722 1518985 TimTec1_005915 CC(C1C(=C(N)Oc2c1c(=O)oc3ccccc23)C#N)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M20 compound treatment 0.6 0.56752 1.1492 0.364 0.33005 0.8123 0.733 0.69863 1.855 2.2035 0.9463 3088119 TimTec1_005916 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M21 compound treatment 1.0 0.96752 1.9592 0.75 0.71605 1.7622 1.063 1.0286 2.6512 3.6792 0.9843 1232476 TimTec1_005917 CC1CN(C(=O)C)c2ccccc2NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M22 compound treatment -0.529 -0.56148 -1.137 -0.333 -0.36695 -0.9031 -0.353 -0.38737 -1.0286 -1.7717 -0.9957 1452888 TimTec1_005918 O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M23 mock treatment 0.214 0.18152 0.3676 0.231 0.19705 0.485 0.2 0.16563 0.4398 0.7461 0.9938 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 M24 mock treatment 0.083 0.050522 0.1023 0.091 0.057054 0.1404 0.182 0.14763 0.392 0.3664 0.8547 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N01 compound treatment 0.706 0.67352 1.3638 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.7939 0.9748 1241281 TimTec1_005919 COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N02 compound treatment 2.091 2.0585 2.7512 1.0 0.96605 2.3775 1.091 1.0566 2.6884 4.5132 0.998 3088122 TimTec1_005920 CCn/1cccc\c1=N/P2(=S)OCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N03 compound treatment 0.333 0.30052 0.6085 0.417 0.38305 0.9427 4.105 4.0706 4.4301 3.4533 0.7557 1595949 TimTec1_005921 OC1=C(C(N(CCc2ccccc2)C1=O)c3ccccc3)C(=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N04 compound treatment 0.5 0.46752 0.9467 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.6829 0.6789 1572095 TimTec1_005922 COCc1cc(C)nc2[nH]nc(N)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N05 compound treatment 0.526 0.49352 0.9993 0.333 0.29905 0.736 0.059 0.024626 0.0654 1.0396 0.8365 3212011 TimTec1_005923 O=C(NCCOc1ccccc1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N06 compound treatment 0.278 0.24552 0.4972 0.909 0.87505 2.1535 0.412 0.37763 1.0027 2.1093 0.8691 3212012 TimTec1_005924 CCOC(=O)c1cn(nc1N)C2CC(=O)C3OCC2O3.CCOC(=O)c1cn(nc1N)C2CC(O)(O)C3OCC2O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N07 compound treatment -0.143 -0.17548 -0.3553 0.091 0.057054 0.1404 0.5 0.46563 1.2364 0.5897 0.4557 3088126 TimTec1_005925 NC[C@@H]1CCCN2CCCC[C@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N08 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 -0.5453 -0.785 1354761 TimTec1_005926 CCC(C)NCc1ccc(o1)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N09 compound treatment -0.143 -0.17548 -0.3553 -0.333 -0.36695 -0.9031 1.846 1.8116 3.4344 1.2563 0.352 1518220 TimTec1_005927 CSC1=NC(=C(C(=O)Nc2ccccc2)C3(CCCCC3)C1C(=O)N)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N10 compound treatment -0.3 -0.33248 -0.6732 0.167 0.13305 0.3275 -0.158 -0.19237 -0.5108 -0.4946 -0.5457 3212013 TimTec1_005928 OC1(O)CC(C2COC1O2)n3nc(c4ccco4)n(CC=C)c3=S.C=CCn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N11 compound treatment -1.0 -1.0325 -2.0907 -0.647 -0.68095 -1.6758 -0.474 -0.50837 -1.3499 -2.9539 -0.9846 3088130 TimTec1_005929 Cc1cc2CC(C)(C)N/C(=C/C(=O)N)/c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N12 compound treatment -0.4 -0.43248 -0.8757 -0.462 -0.49595 -1.2205 -0.385 -0.41937 -1.1135 -1.8532 -0.9911 1138138 TimTec1_005930 CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N13 compound treatment 0.606 0.57352 1.1613 0.563 0.52905 1.302 0.647 0.61263 1.6267 2.3614 0.9899 1675612 TimTec1_005931 COc1nonc1n2nnc(C(=O)c3ccccc3)c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N14 compound treatment 2.0 1.9675 2.7054 1.154 1.1201 2.5673 1.091 1.0566 2.6884 4.5963 0.9997 1140939 TimTec1_005932 CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N15 compound treatment 0.438 0.40552 0.8212 0.833 0.79905 1.9665 0.143 0.10863 0.2884 1.776 0.8258 3088132 TimTec1_005933 Clc1ccccc1c2nnc3cccc(Cl)n23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N16 compound treatment 0.524 0.49152 0.9953 0.636 0.60205 1.4817 1.909 1.8746 3.4805 3.4396 0.8793 1219341 TimTec1_005934 CCN(C(=O)c1c(C)c(Cl)c(C)nc1Oc2ccc(F)cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N17 compound treatment 1.05 1.0175 2.0122 1.167 1.1331 2.5822 0.75 0.71563 1.9002 3.7496 0.9906 1518508 TimTec1_005935 CC(=O)N(CC1(CC2CC3CC(C2)C1)C3)C4CC(=O)N(C4=O)c5cccc(Cl)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N18 compound treatment -0.096 -0.12848 -0.2602 0.0 -0.033946 -0.0835 -0.263 -0.29737 -0.7896 -0.6543 -0.7831 3088204 TimTec1_005936 Cn1nc(cc1Cl)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N19 compound treatment 1.211 1.1785 2.1677 2.182 2.1481 3.3942 2.571 2.5366 3.8757 5.4488 0.9749 3088206 TimTec1_005937 Cc1ccc(N/C(=C/C(=O)c2ccccc2)/C(=O)O)cc1Br 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N20 compound treatment 1.067 1.0345 2.0296 0.368 0.33405 0.8221 1.692 1.6576 3.3133 3.5594 0.8962 3088207 TimTec1_005938 CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(Br)o2)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N21 compound treatment 0.941 0.90852 1.8397 0.158 0.12405 0.3053 1.806 1.7716 3.4041 3.2038 0.8254 3212014 TimTec1_005939 COCCN1C=C(C(C(=C1)C(=O)OC)c2cccs2)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N22 compound treatment 0.227 0.19452 0.3939 0.368 0.33405 0.8221 0.263 0.22863 0.6071 1.0526 0.961 3212015 TimTec1_005940 CN/1CCC\C1=C\C=C\2/SC(=S)NC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N23 mock treatment -0.217 -0.24948 -0.5052 -0.048 -0.081946 -0.2017 -0.136 -0.17037 -0.4524 -0.6693 -0.946 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 N24 mock treatment -0.167 -0.19948 -0.4039 -0.143 -0.17695 -0.4355 0.154 0.11963 0.3176 -0.3012 -0.4472 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O01 compound treatment 0.875 0.84252 1.706 0.167 0.13305 0.3275 -0.167 -0.20137 -0.5347 0.8653 0.4761 1199249 TimTec1_005941 CCCn1c2ccccc2c3nnc(SCC(=O)NC(C)c4ccccc4)nc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O02 compound treatment 0.235 0.20252 0.4101 0.3 0.26605 0.6548 0.455 0.42063 1.1169 1.2596 0.9275 1786664 TimTec1_005942 CC(C)c1cc(=O)n2nc(N)[nH]c2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O03 compound treatment -0.333 -0.36548 -0.7401 -0.385 -0.41895 -1.031 -0.273 -0.30737 -0.8162 -1.4938 -0.9899 3212016 TimTec1_005943 Fc1ccccc1COc2ccccc2/C=C\3/SC(=N)NC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O04 compound treatment 0.474 0.44152 0.8941 0.462 0.42805 1.0535 1.417 1.3826 3.0627 2.8926 0.8609 1724360 TimTec1_005944 c1c(nc2nc(c3ccccc3)c(nn12)c4ccccc4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O05 compound treatment 0.385 0.35252 0.7138 0.727 0.69305 1.7056 0.923 0.88863 2.3595 2.7591 0.9204 3088212 TimTec1_005945 O=C(CSC1=NC(CC(=O)N1)c2ccccc2)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O06 compound treatment 1.045 1.0125 2.007 0.478 0.44405 1.0928 1.231 1.1966 2.8614 3.4417 0.9399 1025381 TimTec1_005946 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O07 compound treatment -0.391 -0.42348 -0.8575 -0.333 -0.36695 -0.9031 -0.733 -0.76737 -2.0376 -2.1929 -0.9183 1512733 TimTec1_005947 COc1ccc(cc1)C2=C(C)C(c3cccs3)c4ccccc4O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O08 compound treatment 0.154 0.12152 0.2461 -0.091 -0.12495 -0.3075 0.077 0.042626 0.1132 0.0299 0.0729 3088214 TimTec1_005948 COC(=O)c1ccc(cc1)C2OCCCO2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O09 compound treatment 0.467 0.43452 0.8799 0.333 0.29905 0.736 1.478 1.4436 3.1226 2.7358 0.8224 3212017 TimTec1_005949 CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O10 compound treatment 0.867 0.83452 1.6898 0.833 0.79905 1.9665 0.857 0.82263 2.1843 3.3721 0.9946 1112286 TimTec1_005950 CC(=O)Nc1ccc(Cl)cc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O11 compound treatment 0.682 0.64952 1.3152 0.357 0.32305 0.795 0.786 0.75163 1.9957 2.3706 0.9411 3212018 TimTec1_005951 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4c[nH]c5ccccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O12 compound treatment 0.867 0.83452 1.6898 0.462 0.42805 1.0535 0.5 0.46563 1.2364 2.2977 0.9803 3212019 TimTec1_005952 COc1cc(OC)c(/C=C/2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O13 compound treatment 0.885 0.85252 1.7263 0.625 0.59105 1.4546 0.071 0.036626 0.0973 1.8926 0.8376 1583863 TimTec1_005953 CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O14 compound treatment -0.556 -0.58848 -1.1916 -0.5 -0.53395 -1.3141 -0.455 -0.48937 -1.2994 -2.1969 -0.9991 3212020 TimTec1_005954 COC(=O)c1c(NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)sc2CN(C)CCc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O15 compound treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.154 0.11963 0.3176 0.4264 0.9276 1330742 TimTec1_005955 COc1ccc(cc1)C(=O)c2sc3nc(cc(c4cccs4)c3c2N)c5cccs5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O16 compound treatment -0.579 -0.61148 -1.2382 -0.6 -0.63395 -1.5602 -0.615 -0.64937 -1.7242 -2.6111 -0.9912 1008206 TimTec1_005956 NNc1ccc(Br)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O17 compound treatment 0.833 0.80052 1.621 0.182 0.14805 0.3644 0.417 0.38263 1.016 1.7328 0.8898 3212021 TimTec1_005957 C/N=C\1/S/C(=C\c2sccc2C)/C(=O)N1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O18 compound treatment 1.111 1.0785 2.0737 0.5 0.46605 1.147 0.769 0.73463 1.9506 2.9856 0.9727 1627835 TimTec1_005958 OC(C(=O)NN1CCCCC1)(c2ccsc2)c3ccsc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O19 compound treatment 0.13 0.097522 0.1975 -0.154 -0.18795 -0.4625 -0.133 -0.16737 -0.4444 -0.4096 -0.6103 3088220 TimTec1_005959 C/C(=N/O)/C1CCCCCCCCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O20 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.0209 -0.1343 3212022 TimTec1_005960 Fc1cccc(C(=O)N2CCCCC2)c1F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O21 compound treatment 0.316 0.28352 0.5741 0.538 0.50405 1.2405 1.304 1.2696 2.944 2.7474 0.8464 1373583 TimTec1_005961 Clc1ccc(cc1)C2(CC(=O)N3CCCCC3)C(=O)c4ccccc4C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O22 compound treatment 0.294 0.26152 0.5296 -0.353 -0.38695 -0.9523 0.0 -0.034374 -0.0913 -0.2968 -0.2714 1018702 TimTec1_005962 Oc1ccccc1C(=O)N2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O23 mock treatment -0.048 -0.080478 -0.163 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.0862 -0.4156 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 O24 mock treatment -0.176 -0.20848 -0.4222 -0.231 -0.26495 -0.652 -0.167 -0.20137 -0.5347 -0.9289 -0.985 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P01 compound treatment -0.32 -0.35248 -0.7137 0.813 0.77905 1.9173 0.231 0.19663 0.5221 0.9963 0.4719 1707498 TimTec1_005963 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3(CC4CC5CC(C4)C3)C5)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P02 compound treatment 0.333 0.30052 0.6085 0.615 0.58105 1.43 0.2 0.16563 0.4398 1.4309 0.8859 3088297 TimTec1_005964 CC1(C)COP(=S)(OC1)N(C2=NCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P03 compound treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 -0.3 -0.33437 -0.8878 -1.1833 -0.8457 3212023 TimTec1_005965 CCC1CC(O)C(C)C(C)S1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P04 compound treatment -0.312 -0.34448 -0.6975 -0.273 -0.30695 -0.7554 -0.462 -0.49637 -1.318 -1.5998 -0.957 3088299 TimTec1_005966 Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P05 compound treatment 0.264 0.23152 0.4688 0.545 0.51105 1.2577 0.818 0.78363 2.0807 2.1981 0.8877 1497087 TimTec1_005967 COc1ccccc1n2c(CSc3ccccn3)nc4ccccc4c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P06 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.2469 0.6298 3088301 TimTec1_005968 FC(F)(F)c1ccc(cc1)C(=O)NCCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P07 compound treatment 0.438 0.40552 0.8212 0.16 0.12605 0.3102 0.615 0.58063 1.5417 1.5433 0.8699 3212024 TimTec1_005969 Brc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P08 compound treatment 1.563 1.5305 2.4448 0.692 0.65805 1.6195 1.267 1.2326 2.9027 4.0224 0.9748 3212086 TimTec1_005970 Cc1cc(Cl)ccc1OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P09 compound treatment 0.176 0.14352 0.2906 0.143 0.10905 0.2684 -0.133 -0.16737 -0.4444 0.0662 0.1112 1275002 TimTec1_005971 CC(NC(=O)NC1(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P10 compound treatment 1.889 1.8565 2.646 2.133 2.0991 3.3661 1.278 1.2436 2.9151 5.1541 0.9951 1579554 TimTec1_005972 COc1ccc(cc1OC)C2SCC(=O)N2CCN3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P11 compound treatment -0.111 -0.14348 -0.2905 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.3775 -0.9165 3088305 TimTec1_005973 CNc1nc(cc(n1)C(F)(F)F)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P12 compound treatment 0.579 0.54652 1.1067 0.375 0.34105 0.8393 1.333 1.2986 2.9754 2.8414 0.8653 1420064 TimTec1_005974 Fc1ccccc1c2nnn(CC(=O)NCc3ccc4OCOc4c3)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P13 compound treatment 0.424 0.39152 0.7928 0.429 0.39505 0.9722 0.6 0.56563 1.5019 1.8862 0.9639 1669226 TimTec1_005975 CCOC(=O)C1=C(N)CC(NC1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P14 compound treatment 0.563 0.53052 1.0743 0.667 0.63305 1.558 0.4 0.36563 0.9708 2.0802 0.978 3088307 TimTec1_005976 COc1cc(ccc1n2cnnn2)n3cnnn3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P15 compound treatment 0.375 0.34252 0.6936 0.529 0.49505 1.2183 0.5 0.46563 1.2364 1.8177 0.9724 1638981 TimTec1_005977 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)Cn3nnnc3N)c4ccc(OC)cc4)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P16 compound treatment 2.583 2.5505 2.9624 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 1.5 0.504 1387660 TimTec1_005978 CN(C)c1ccc(cc1)C(N2C(CC2=O)c3ccco3)C(=O)Nc4c(C)cccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P17 compound treatment 0.286 0.25352 0.5134 0.6 0.56605 1.3931 0.545 0.51063 1.3558 1.8835 0.9368 1166206 TimTec1_005979 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)N(CC=C)CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P18 compound treatment 1.857 1.8245 2.6281 1.083 1.0491 2.483 1.833 1.7986 3.4246 4.9281 0.9896 3088310 TimTec1_005980 Cc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P19 compound treatment -0.235 -0.26748 -0.5416 -0.571 -0.60495 -1.4888 0.0 -0.034374 -0.0913 -1.225 -0.7719 3212087 TimTec1_005981 CC(=O)NC(NCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P20 compound treatment 0.389 0.35652 0.7219 0.308 0.27405 0.6745 0.2 0.16563 0.4398 1.0601 0.9803 3212088 TimTec1_005982 Brc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(C5CCCCC5)C(=O)c4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P21 compound treatment -0.125 -0.15748 -0.3189 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.5891 -0.8482 1700737 TimTec1_005983 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(Nc4ccccc4)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P22 compound treatment 1.95 1.9175 2.6791 0.625 0.59105 1.4546 1.556 1.5216 3.1955 4.2315 0.9581 3212089 TimTec1_005984 CN1CCC(CC1)OC(=O)c2cc3cc(Br)ccc3oc2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P23 mock treatment 0.143 0.11052 0.2238 -0.095 -0.12895 -0.3173 -0.2 -0.23437 -0.6223 -0.4133 -0.5634 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2079 P24 mock treatment -0.053 -0.085478 -0.1731 0.176 0.14205 0.3496 0.214 0.17963 0.477 0.3773 0.6123 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A01 compound treatment 3.8 3.7675 3.3152 3.083 3.0491 3.8021 3.667 3.6326 4.3048 6.5945 0.9944 1553711 TimTec1_007041 CC(=O)N1CCN(CC1)c2ccc(N)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A02 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.429 0.39463 1.0478 1.1033 0.7799 3212280 TimTec1_007042 Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NC3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A03 compound treatment 1.625 1.5925 2.4866 0.273 0.23905 0.5883 1.5 1.4656 3.1436 3.5902 0.8862 3212281 TimTec1_007043 O=C(CSc1ncnc2sc3CCCCc3c12)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A04 compound treatment 1.7 1.6675 2.5347 0.917 0.88305 2.1732 1.083 1.0486 2.6778 4.2642 0.9963 1162667 TimTec1_007044 CCOC(=O)CSC1=C(C#N)C(CC(=O)N1)c2cccc(Cl)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A05 compound treatment 1.179 1.1465 2.1385 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 1.4179 0.6507 3212282 TimTec1_007045 Nc1ccc(cc1Cl)c2nc3ccc(N)c(Cl)c3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A06 compound treatment 1.421 1.3885 2.3419 0.333 0.29905 0.736 0.857 0.82263 2.1843 3.0381 0.9246 1490444 TimTec1_007046 CC(=O)Nc1ccc(cc1)c2nc3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A07 compound treatment 0.656 0.62352 1.2626 0.154 0.12005 0.2955 0.538 0.50363 1.3372 1.6716 0.8974 1550978 TimTec1_007047 CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc4CCCCc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A08 compound treatment 0.563 0.53052 1.0743 0.273 0.23905 0.5883 0.563 0.52863 1.4036 1.7703 0.9503 1241536 TimTec1_007048 Cc1c(C)c2ccc(OCC(=O)N)cc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A09 compound treatment 3.417 3.3845 3.2228 2.667 2.6331 3.636 3.467 3.4326 4.2405 6.4082 0.9937 1694138 TimTec1_007049 Nc1ccc(NC(=O)CCN2CCOCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A10 compound treatment 0.794 0.76152 1.542 5.0 4.9661 4.2972 2.231 2.1966 3.6909 5.5022 0.9372 1593211 TimTec1_007050 Nn1c(Nc2ccccc2)nc3sc4CCCc4c3c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A11 compound treatment 1.118 1.0855 2.0805 0.364 0.33005 0.8123 1.526 1.4916 3.168 3.4992 0.9028 1077423 TimTec1_007051 CC(c1ccccc1)n2cncc2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A12 compound treatment 0.154 0.12152 0.2461 0.182 0.14805 0.3644 0.818 0.78363 2.0807 1.5537 0.7306 3212283 TimTec1_007052 Cn1c(nc2ccccc12)c3nonc3NC(=O)c4cccs4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A13 compound treatment 0.815 0.78252 1.5846 0.625 0.59105 1.4546 0.85 0.81563 2.1657 3.005 0.9845 3086776 TimTec1_007053 CN(C(=O)C)c1nc(N)n(n1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A14 compound treatment -0.048 -0.080478 -0.163 0.313 0.27905 0.6868 0.067 0.032626 0.0866 0.3524 0.4956 1377163 TimTec1_007054 COc1ccc(CCNC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A15 compound treatment 0.563 0.53052 1.0743 0.1 0.066054 0.1626 -0.143 -0.17737 -0.471 0.4422 0.3734 3086777 TimTec1_007055 CCCSc1ncnc2sc3CCCCc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A16 compound treatment 0.176 0.14352 0.2906 0.182 0.14805 0.3644 0.364 0.32963 0.8752 0.8835 0.891 1617565 TimTec1_007056 O=C(Oc1ccccn1)C2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A17 compound treatment 0.879 0.84652 1.7141 0.4 0.36605 0.9009 -0.071 -0.10537 -0.2798 1.3482 0.6891 1378399 TimTec1_007057 CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A18 compound treatment -0.273 -0.30548 -0.6186 -0.417 -0.45095 -1.1098 -0.062 -0.096374 -0.2559 -1.1456 -0.8839 1498887 TimTec1_007058 Cc1ccc(cc1)C(=O)CNc2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A19 compound treatment 0.241 0.20852 0.4222 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 0.0334 0.0654 3086778 TimTec1_007059 CCC(C)(C)C(=O)Nc1nnc(s1)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A20 compound treatment -0.111 -0.14348 -0.2905 -0.167 -0.20095 -0.4945 -0.056 -0.090374 -0.24 -0.5918 -0.9519 1197829 TimTec1_007060 OC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A21 compound treatment 0.385 0.35252 0.7138 0.417 0.38305 0.9427 0.286 0.25163 0.6681 1.3422 0.9882 1218361 TimTec1_007061 CC(C)(C)c1cn2c(nc3ccccc32)n1CCN4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A22 compound treatment -0.484 -0.51648 -1.0458 -0.25 -0.28395 -0.6988 -0.5 -0.53437 -1.4189 -1.8265 -0.9633 3086779 TimTec1_007062 CCOc1ccc(cc1)C2C(=CN(CCOC)C=C2C(=O)OC)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A23 mock treatment 0.0 -0.032478 -0.0658 0.611 0.57705 1.4202 -0.294 -0.32837 -0.8719 0.2786 0.167 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 A24 mock treatment 0.625 0.59252 1.1998 0.538 0.50405 1.2405 0.615 0.58063 1.5417 2.299 0.9935 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B01 compound treatment 5.952 5.9195 3.6644 4.636 4.6021 4.226 4.077 4.0426 4.4227 7.109 0.997 3212284 TimTec1_007063 O=C(NCCNC1=NS(=O)(=O)c2ccccc12)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B02 compound treatment 0.65 0.61752 1.2504 1.2 1.1661 2.6192 0.188 0.15363 0.4079 2.4697 0.8426 1124094 TimTec1_007064 CC1CCN(CC1)C(=O)C2C(C3CC2C=C3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B03 compound treatment 1.294 1.2615 2.2401 1.25 1.2161 2.6734 1.364 1.3296 3.0083 4.5736 0.993 1411725 TimTec1_007065 Nc1ccc(cc1)c2cn3ccccc3n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B04 compound treatment -0.03 -0.062478 -0.1265 0.385 0.35105 0.864 0.067 0.032626 0.0866 0.4758 0.5422 1787257 TimTec1_007066 Cn1c(=O)[nH]c(=O)c2n(CCN3CCOCC3)cnc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B05 compound treatment -0.423 -0.45548 -0.9223 -0.333 -0.36695 -0.9031 -0.25 -0.28437 -0.7551 -1.4898 -0.9962 1500476 TimTec1_007067 COC1CCCCC1Nc2cc(C)ccc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B06 compound treatment 0.057 0.024522 0.0497 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.057 0.3265 3212358 TimTec1_007068 COC(=O)COc1ccc2ccccc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B07 compound treatment -0.28 -0.31248 -0.6327 -0.545 -0.57895 -1.4248 -0.571 -0.60537 -1.6074 -2.116 -0.9449 3086780 TimTec1_007069 Cc1ccc(NCC2COc3ccccc3O2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B08 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.021 -0.1271 3212359 TimTec1_007070 FC(F)(F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B09 compound treatment -0.471 -0.50348 -1.0195 0.0 -0.033946 -0.0835 0.912 0.87763 2.3303 0.7086 0.2784 3086781 TimTec1_007071 S=c1n(CCC#N)c2ccccc2n1CCC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B10 compound treatment -0.714 -0.74648 -1.5116 0.0 -0.033946 -0.0835 2.05 2.0156 3.5776 1.1446 0.2946 1615066 TimTec1_007072 Cc1cc(nc(n1)N2CCOCC2)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B11 compound treatment 0.522 0.48952 0.9912 0.071 0.037054 0.0912 0.056 0.021626 0.0574 0.6581 0.66 1329642 TimTec1_007073 OC(C(O)C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B12 compound treatment -0.067 -0.099478 -0.2014 0.375 0.34105 0.8393 0.154 0.11963 0.3176 0.5517 0.5998 3086783 TimTec1_007074 COc1ccc(cc1)N(C(C(=O)NC2CCCCC2)c3ccc(C)o3)C(=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B13 compound treatment 0.297 0.26452 0.5356 0.923 0.88905 2.188 1.0 0.96563 2.564 3.0528 0.8945 1156856 TimTec1_007075 COc1ccc(Cl)cc1NC(=O)CN(C2CCCCC2)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B14 compound treatment -0.471 -0.50348 -1.0195 -0.3 -0.33395 -0.8219 0.091 0.056626 0.1504 -0.9763 -0.7407 3086785 TimTec1_007076 Cc1cc(N)n(n1)C2CCOC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B15 compound treatment -0.667 -0.69948 -1.4164 -0.455 -0.48895 -1.2033 0.083 0.048626 0.1291 -1.4379 -0.7718 3212360 TimTec1_007077 CN1CCCC(C1)OC(=O)C(C)(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B16 compound treatment -0.353 -0.38548 -0.7806 0.111 0.077054 0.1896 -0.083 -0.11737 -0.3117 -0.5211 -0.6048 1215637 TimTec1_007078 Nc1ccc(CCc2nc3ccccc3o2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B17 compound treatment 1.72 1.6875 2.5471 1.0 0.96605 2.3775 1.235 1.2006 2.8661 4.498 0.997 1249972 TimTec1_007079 CN(C)Cc1c(O)ccc2c(C)cc(=O)oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B18 compound treatment -0.275 -0.30748 -0.6226 0.083 0.049054 0.1207 0.524 0.48963 1.3001 0.4608 0.3186 1386364 TimTec1_007080 CCn1ccnc1C(O)c2ccc(OC)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B19 compound treatment 0.041 0.0085225 0.0173 0.833 0.79905 1.9665 0.714 0.67963 1.8046 2.1872 0.8195 3086788 TimTec1_007081 CCSc1nsc(SCC)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B20 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3189 -0.8026 3212361 TimTec1_007082 Cc1cc(NC(=O)c2sc(Nc3cccc(c3)C(F)(F)F)nc2N)no1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B21 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 1.0 0.96563 2.564 1.7493 0.6678 3086790 TimTec1_007083 CN/1CCC\C1=N/c2ccccc2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B22 compound treatment -0.294 -0.32648 -0.6611 0.727 0.69305 1.7056 0.5 0.46563 1.2364 1.3169 0.5964 1642345 TimTec1_007084 CCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B23 mock treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 -0.412 -0.44637 -1.1852 -0.6753 -0.5676 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 B24 mock treatment 0.2 0.16752 0.3392 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.4828 0.7046 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C01 compound treatment -0.556 -0.58848 -1.1916 2.625 2.5911 3.6174 -0.65 -0.68437 -1.8172 0.3514 0.0833 3086791 TimTec1_007085 O=C(C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O)N5CCOCC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C02 compound treatment 0.471 0.43852 0.888 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.6959 0.7089 3212362 TimTec1_007086 COc1ccc(cc1)N2C(=O)CC2(/C=C/c3ccccc3)C(=O)NC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C03 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.3332 0.6171 3086839 TimTec1_007087 O=C(CSc1ncnc2sc3CCCCc3c12)OC4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C04 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.231 0.19663 0.5221 0.3161 0.5919 1133272 TimTec1_007088 O=C(NCC1CCCO1)C2CCN(CC3CCCCC3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C05 compound treatment 2.667 2.6345 2.9934 1.545 1.5111 2.9533 1.75 1.7156 3.3604 5.3734 0.9983 1372624 TimTec1_007089 CCN(CC)c1nc(nc2ccccc12)c3ccncc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C06 compound treatment 1.688 1.6555 2.5272 2.364 2.3301 3.4923 2.462 2.4276 3.82 5.6808 0.9863 1360767 TimTec1_007090 CCC(=O)Nc1sc2CCCCc2c1C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C07 compound treatment -0.059 -0.091478 -0.1852 -0.231 -0.26495 -0.652 -0.154 -0.18837 -0.5002 -0.7722 -0.9166 3212363 TimTec1_007091 CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3CCCc3nc4ccccc24)nc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C08 compound treatment 0.143 0.11052 0.2238 0.364 0.33005 0.8123 0.231 0.19663 0.5221 0.8996 0.9076 3086844 TimTec1_007092 Clc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C09 compound treatment -0.158 -0.19048 -0.3857 -0.231 -0.26495 -0.652 0.913 0.87863 2.333 0.7478 0.3049 3212364 TimTec1_007093 OC(=O)C1Cc2[nH]cnc2C(N1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C10 compound treatment 0.889 0.85652 1.7344 0.214 0.18005 0.4431 0.462 0.42763 1.1355 1.9127 0.9023 3086846 TimTec1_007094 Cc1cc(C)n(CCSCC(=O)O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C11 compound treatment 0.375 0.34252 0.6936 1.133 1.0991 2.5429 0.615 0.58063 1.5417 2.7587 0.9034 1326461 TimTec1_007095 O=C(COc1ccc2ccccc2c1)NCc3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C12 compound treatment 1.278 1.2455 2.2265 0.625 0.59105 1.4546 0.923 0.88863 2.3595 3.4876 0.9809 3086847 TimTec1_007096 Cc1csc(NC(=O)c2ccccc2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C13 compound treatment 0.593 0.56052 1.135 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 1.0275 0.7579 1250239 TimTec1_007097 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C14 compound treatment 0.176 0.14352 0.2906 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.1962 0.5848 3212365 TimTec1_007098 COc1cc(SC)ccc1C(=O)Nc2nnc(s2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C15 compound treatment -0.333 -0.36548 -0.7401 -0.333 -0.36695 -0.9031 -0.25 -0.28437 -0.7551 -1.3846 -0.9958 1524512 TimTec1_007099 Nc1ccc2[nH]c(nc2c1)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C16 compound treatment 0.063 0.030522 0.0618 -0.143 -0.17695 -0.4355 0.5 0.46563 1.2364 0.4981 0.3796 1424180 TimTec1_007100 OC(=O)c1ccc(NC(=O)C2CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C17 compound treatment 0.474 0.44152 0.8941 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.5697 0.9599 1263746 TimTec1_007101 Oc1c2CCCc2nc3cc(nn13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C18 compound treatment -0.016 -0.048478 -0.0982 0.167 0.13305 0.3275 0.308 0.27363 0.7265 0.5518 0.6873 1917903 TimTec1_007102 OC(=O)c1sc2cc(F)ccc2c1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C19 compound treatment 0.316 0.28352 0.5741 0.077 0.043054 0.106 0.154 0.11963 0.3176 0.576 0.8667 1724549 TimTec1_007103 Clc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C20 compound treatment 0.643 0.61052 1.2363 0.917 0.88305 2.1732 0.923 0.88863 2.3595 3.3307 0.9689 1611210 TimTec1_007104 COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C21 compound treatment 0.333 0.30052 0.6085 0.25 0.21605 0.5317 0.583 0.54863 1.4567 1.4994 0.9001 1785828 TimTec1_007105 CCOC(=O)c1c(O)c2CCCCc2[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C22 compound treatment -0.278 -0.31048 -0.6287 0.385 0.35105 0.864 0.067 0.032626 0.0866 0.1858 0.1734 3212366 TimTec1_007106 COc1ccc(cc1OC)C(N(C(=O)c2cc[nH]n2)c3ccc(F)cc3)C(=O)NC4CCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C23 mock treatment -0.057 -0.089478 -0.1812 0.071 0.037054 0.0912 0.154 0.11963 0.3176 0.1314 0.3487 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 C24 mock treatment 0.44 0.40752 0.8252 0.313 0.27905 0.6868 0.143 0.10863 0.2884 1.0395 0.935 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D01 compound treatment -0.614 -0.64648 -1.3091 -0.643 -0.67695 -1.666 -0.273 -0.30737 -0.8162 -2.1889 -0.964 3086852 TimTec1_007107 Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D02 compound treatment 2.133 2.1005 2.7715 1.833 1.7991 3.1749 1.0 0.96563 2.564 4.9135 0.996 1609213 TimTec1_007108 Clc1ccc(cc1)c2csc(n2)N3CCNC(=O)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D03 compound treatment -0.118 -0.15048 -0.3047 -0.437 -0.47095 -1.159 -0.167 -0.20137 -0.5347 -1.1538 -0.8792 1349191 TimTec1_007109 Cc1ccc(NC(=O)CC2(C)Nc3ccccc3C(=O)N2c4ccccc4C)c(C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D04 compound treatment 0.333 0.30052 0.6085 -0.25 -0.28395 -0.6988 -0.083 -0.11737 -0.3117 -0.2321 -0.2374 1386349 TimTec1_007110 CCCCc1c(nc(N)c(C#N)c1c2ccc(O)c(OC)c2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D05 compound treatment 0.316 0.28352 0.5741 0.5 0.46605 1.147 0.385 0.35063 0.931 1.5312 0.9661 3086855 TimTec1_007111 Cc1ccccc1C(=O)N(CC#N)CC#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D06 compound treatment 0.267 0.23452 0.4749 0.158 0.12405 0.3053 0.385 0.35063 0.931 0.988 0.9074 3212367 TimTec1_007112 Fc1ccc(NC(=O)CSc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D07 compound treatment 0.412 0.37952 0.7685 0.342 0.30805 0.7581 -0.071 -0.10537 -0.2798 0.7199 0.6455 1055578 TimTec1_007113 Cc1nc2cc(Cl)ccc2n1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D08 compound treatment 1.778 1.7455 2.5823 2.25 2.2161 3.432 2.154 2.1196 3.6441 5.5763 0.99 1411696 TimTec1_007114 Cc1nc2c(nc(C)nc2o1)n3cc(F)c(=O)[nH]c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D09 compound treatment -0.176 -0.20848 -0.4222 0.071 0.037054 0.0912 -0.071 -0.10537 -0.2798 -0.3526 -0.6852 1520665 TimTec1_007115 NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D10 compound treatment 0.0 -0.032478 -0.0658 0.688 0.65405 1.6097 0.643 0.60863 1.616 1.8244 0.7995 1312726 TimTec1_007116 CCOc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc34)c5nnnn5CCOC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D11 compound treatment -0.32 -0.35248 -0.7137 -0.048 -0.081946 -0.2017 -0.375 -0.40937 -1.087 -1.1561 -0.8785 1686790 TimTec1_007117 CC(=O)N(c1ccccc1)c2nc(C)cc(C)c2C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D12 compound treatment 0.842 0.80952 1.6392 -0.056 -0.089946 -0.2214 0.5 0.46563 1.2364 1.5324 0.7421 3086859 TimTec1_007118 OC(=O)c1cccc2CN(C3CCCCC3)C(=O)c21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D13 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.467 0.43263 1.1487 2.9084 0.9759 3212368 TimTec1_007119 Cc1ccc(cc1F)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D14 compound treatment -0.062 -0.094478 -0.1913 -0.25 -0.28395 -0.6988 0.364 0.32963 0.8752 -0.0086 -0.0076 3086861 TimTec1_007120 COc1cccc(c1)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D15 compound treatment -0.875 -0.90748 -1.8376 -0.692 -0.72595 -1.7866 -0.5 -0.53437 -1.4189 -2.9116 -0.9939 3086982 TimTec1_007121 CN1CCN(CC1)C(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D16 compound treatment 2.417 2.3845 2.8972 2.091 2.0571 3.3414 1.667 1.6326 3.2925 5.5028 0.998 3212443 TimTec1_007122 COc1cc(cc(OC)c1OC)C(=O)N(Cc2ccccc2)Cc3cc4ccc(C)cc4[nH]c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D17 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 0.231 0.19663 0.5221 0.4994 0.7496 1384457 TimTec1_007123 CN(Cc1ccccc1)C(=O)COc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D18 compound treatment 2.0 1.9675 2.7054 1.167 1.1331 2.5822 1.4 1.3656 3.0455 4.8111 0.9975 1679436 TimTec1_007124 COc1ccc2CCc3sc(N)nc3-c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D19 compound treatment 0.429 0.39652 0.8029 -0.356 -0.38995 -0.9597 0.25 0.21563 0.5725 0.2401 0.1745 1259187 TimTec1_007125 O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)C(=O)c5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D20 compound treatment -0.111 -0.14348 -0.2905 -0.143 -0.17695 -0.4355 -0.308 -0.34237 -0.9091 -0.944 -0.8999 3086919 TimTec1_007126 CC(C)(C)c1cc(c2c(N)c(sc2n1)C(=O)NC3CC3)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D21 compound treatment 0.0 -0.032478 -0.0658 -0.143 -0.17695 -0.4355 -0.071 -0.10537 -0.2798 -0.4509 -0.8642 3212444 TimTec1_007127 CCN(CC)Cc1cc(C(=O)O)c(o1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D22 compound treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 -0.143 -0.17737 -0.471 -0.5954 -0.8678 1398660 TimTec1_007128 Cc1cc(C(=O)O)c2cc(O)ccc2n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D23 mock treatment -0.143 -0.17548 -0.3553 -0.5 -0.53395 -1.3141 0.0 -0.034374 -0.0913 -1.0165 -0.7451 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 D24 mock treatment 0.0 -0.032478 -0.0658 0.313 0.27905 0.6868 -0.067 -0.10137 -0.2692 0.2031 0.2743 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E01 compound treatment 1.333 1.3005 2.2724 0.538 0.50405 1.2405 0.947 0.91263 2.4232 3.4272 0.9665 1226206 TimTec1_007129 CC(C)(C)CC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E02 compound treatment -0.088 -0.12048 -0.244 -0.105 -0.13895 -0.342 -0.381 -0.41537 -1.1029 -0.975 -0.8262 1700538 TimTec1_007130 CCNc1nc2nonc2nc1NCC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E03 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.3013 -0.5898 1567862 TimTec1_007131 Oc1c(C(=O)NC2CCCC2)c(=O)n3CCc4cccc1c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E04 compound treatment 1.059 1.0265 2.0215 0.636 0.60205 1.4817 0.818 0.78363 2.0807 3.2238 0.9897 1647305 TimTec1_007132 Cc1cc(on1)C2C(CC(=O)CC2=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E05 compound treatment 0.324 0.29152 0.5903 0.455 0.42105 1.0362 0.5 0.46563 1.2364 1.6529 0.9622 1721107 TimTec1_007133 COc1cc(OC)cc(c1)C(=O)Nc2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E06 compound treatment 0.737 0.70452 1.4266 0.75 0.71605 1.7622 0.214 0.17963 0.477 2.1164 0.9135 1113188 TimTec1_007134 COc1ccc(cc1)c2onc3ccc(Cl)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E07 compound treatment 3.522 3.4895 3.2495 5.583 5.5491 4.3969 4.609 4.5746 4.553 7.0433 0.9899 3212445 TimTec1_007135 COc1c2C=CC(=O)C(CC=C(C)C)(OC)c2nc3occc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E08 compound treatment -0.25 -0.28248 -0.572 0.091 0.057054 0.1404 0.067 0.032626 0.0866 -0.1992 -0.3345 1237484 TimTec1_007136 Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E09 compound treatment -0.929 -0.96148 -1.9469 -0.538 -0.57195 -1.4076 -1.118 -1.1524 -3.0598 -3.7033 -0.9519 1749456 TimTec1_007137 CCOc1ccc(NC(=O)c2cnccn2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E10 compound treatment 0.143 0.11052 0.2238 0.25 0.21605 0.5317 0.385 0.35063 0.931 0.9737 0.889 1786928 TimTec1_007138 CCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C)cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E11 compound treatment 0.125 0.092522 0.1874 0.381 0.34705 0.8541 -0.267 -0.30137 -0.8002 0.1393 0.1175 1398984 TimTec1_007139 Clc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(Cl)cc5)c(=O)c4cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E12 compound treatment 2.35 2.3175 2.8693 2.438 2.4041 3.5295 2.563 2.5286 3.8717 5.9297 0.9927 1228877 TimTec1_007140 C(Nc1c2CCCc2nc3ccccc13)c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E13 compound treatment 0.45 0.41752 0.8455 0.615 0.58105 1.43 0.353 0.31863 0.846 1.8022 0.9667 3212446 TimTec1_007141 COC(=O)CC1OC(=O)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E14 compound treatment 0.978 0.94552 1.9146 1.542 1.5081 2.9508 0.6 0.56563 1.5019 3.6762 0.9612 1386546 TimTec1_007142 CC1CC(C)CN(CCC(=O)Nc2ccccc2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E15 compound treatment 1.067 1.0345 2.0296 0.917 0.88305 2.1732 0.5 0.46563 1.2364 3.1403 0.9751 1311552 TimTec1_007143 O=C(Nc1ccncc1)C2COc3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E16 compound treatment 2.85 2.8175 3.0566 2.1 2.0661 3.3467 1.818 1.7836 3.4132 5.6676 0.9989 1687129 TimTec1_007144 O=C(NCC1CCCO1)c2ccc(CN3CCc4ccccc4C3)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E17 compound treatment -1.025 -1.0575 -2.1413 -1.273 -1.3069 -3.2165 -1.0 -1.0344 -2.7465 -4.679 -0.987 3212447 TimTec1_007145 CCCCc1n[nH]c2CC(C/C(=N/O)/c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E18 compound treatment 1.389 1.3565 2.3172 0.583 0.54905 1.3512 0.769 0.73463 1.9506 3.2442 0.9781 1208623 TimTec1_007146 CCCc1nc2ccccc2n1CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E19 compound treatment -0.7 -0.73248 -1.4832 0.364 0.33005 0.8123 -0.174 -0.20837 -0.5533 -0.7068 -0.3972 3212448 TimTec1_007147 CCN(CC)CC(=O)OC1CC2CCC1(C)C2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E20 compound treatment 0.313 0.28052 0.568 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.3814 0.9319 1568959 TimTec1_007148 CC1CCc2c(C(=O)N3CCCCC3)c(NC(=O)c4ccccc4)sc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E21 compound treatment -0.357 -0.38948 -0.7887 -0.385 -0.41895 -1.031 -0.562 -0.59637 -1.5835 -1.9649 -0.9596 1089037 TimTec1_007149 O=C(Nc1ccccc1)C2C(C3CC2C=C3)C(=O)Nc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E22 compound treatment -0.6 -0.63248 -1.2807 -0.8 -0.83395 -2.0524 -0.385 -0.41937 -1.1135 -2.5673 -0.964 1510856 TimTec1_007150 COc1ccc(NC(=O)CCN2CCCCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E23 mock treatment 0.357 0.32452 0.6571 0.72 0.68605 1.6884 -0.133 -0.16737 -0.4444 1.0976 0.5884 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 E24 mock treatment 0.348 0.31552 0.6389 0.278 0.24405 0.6006 0.222 0.18763 0.4982 1.0033 0.9948 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F01 compound treatment -0.148 -0.18048 -0.3655 -0.273 -0.30695 -0.7554 -0.25 -0.28437 -0.7551 -1.0831 -0.9594 3212449 TimTec1_007151 COc1ccc(cc1)C(O)CNc2ccc(C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F02 compound treatment 1.0 0.96752 1.9592 0.455 0.42105 1.0362 0.909 0.87463 2.3223 3.0702 0.9564 1155968 TimTec1_007152 CC(C)C1Nc2ccc(cc2C3C=CCC31)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F03 compound treatment 0.353 0.32052 0.649 0.727 0.69305 1.7056 0.333 0.29863 0.7929 1.8173 0.9133 1259120 TimTec1_007153 CC(=O)Nc1c([nH]c2ccccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F04 compound treatment 4.111 4.0785 3.3813 2.727 2.6931 3.662 2.8 2.7656 3.9834 6.3662 0.9978 3212450 TimTec1_007154 Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(=O)c4cccs4)cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F05 compound treatment 1.957 1.9245 2.6828 0.308 0.27405 0.6745 1.643 1.6086 3.2722 3.8275 0.8933 1251350 TimTec1_007155 COc1ccc(CNCc2ccco2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F06 compound treatment -0.303 -0.33548 -0.6793 -0.333 -0.36695 -0.9031 0.357 0.32263 0.8567 -0.419 -0.2955 1187651 TimTec1_007156 OCc1ccccc1CNC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F07 compound treatment 0.6 0.56752 1.1492 0.364 0.33005 0.8123 0.313 0.27863 0.7398 1.5596 0.9809 3086933 TimTec1_007157 Clc1ccc(Cn2nnc(n2)c3ccccc3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F08 compound treatment -0.071 -0.10348 -0.2095 0.273 0.23905 0.5883 -0.2 -0.23437 -0.6223 -0.1406 -0.1595 1430421 TimTec1_007158 Cc1cccc(NC(=O)C2(CCOCC2)c3ccccc3)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F09 compound treatment 1.167 1.1345 2.1273 1.636 1.6021 3.0281 1.607 1.5726 3.241 4.8477 0.9855 1706906 TimTec1_007159 O=C(Cc1cccs1)Nc2cccc(c2)c3nnc(o3)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F10 compound treatment -0.474 -0.50648 -1.0256 0.75 0.71605 1.7622 -0.15 -0.18437 -0.4896 0.1427 0.068 1276179 TimTec1_007160 OCC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F11 compound treatment 0.733 0.70052 1.4185 0.846 0.81205 1.9985 0.5 0.46563 1.2364 2.6866 0.9788 1576381 TimTec1_007161 CCN1CCN(CC1)C(=O)c2ccc(NC(=O)C)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F12 compound treatment 3.85 3.8175 3.3263 3.6 3.5661 3.971 3.375 3.3406 4.2091 6.6432 0.9953 1346949 TimTec1_007162 O=C(NC(c1ccccc1)c2ccccc2)C3COC4C=CC=CC4O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F13 compound treatment 0.938 0.90552 1.8336 0.636 0.60205 1.4817 0.5 0.46563 1.2364 2.6279 0.9872 3086988 TimTec1_007163 CCCN1C(=O)C(O)(C/C(=N\O)/C)c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F14 compound treatment 0.263 0.23052 0.4668 0.5 0.46605 1.147 0.75 0.71563 1.9002 2.0288 0.8945 1714688 TimTec1_007164 Cc1ccc(cc1)C2(CC(=O)Nc3ccccc3C)CCOC(C)(C)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F15 compound treatment -0.059 -0.091478 -0.1852 0.455 0.42105 1.0362 0.167 0.13263 0.3522 0.6946 0.6258 1704815 TimTec1_007165 O=C(Cc1cccs1)NC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F16 compound treatment 1.5 1.4675 2.4005 1.583 1.5491 2.9851 0.0 -0.034374 -0.0913 3.0567 0.7977 3212451 TimTec1_007166 O=C(NC1CCCC1)C(N(Cc2cccs2)C(=O)c3csnn3)c4ccncc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F17 compound treatment -0.065 -0.097478 -0.1974 0.333 0.29905 0.736 0.313 0.27863 0.7398 0.7381 0.695 3086991 TimTec1_007167 CCCC(NC(=O)c1ccco1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F18 compound treatment -0.107 -0.13948 -0.2824 -0.429 -0.46295 -1.1393 -0.154 -0.18837 -0.5002 -1.1096 -0.8697 1420604 TimTec1_007168 C(CN1CCNCC1)OC(c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F19 compound treatment -0.941 -0.97348 -1.9712 -0.636 -0.66995 -1.6488 -0.75 -0.78437 -2.0827 -3.2925 -0.9953 1477182 TimTec1_007169 O=C(CC1c2ccccc2Oc3ccccc13)NCc4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F20 compound treatment 1.0 0.96752 1.9592 0.545 0.51105 1.2577 0.643 0.60863 1.616 2.7903 0.9846 3212452 TimTec1_007170 COc1ccc(cc1)C(=O)CN2C(=O)COc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F21 compound treatment -0.154 -0.18648 -0.3776 -0.417 -0.45095 -1.1098 0.357 0.32263 0.8567 -0.3642 -0.2508 3086994 TimTec1_007171 CCc1ccc(CN2CCNCC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F22 compound treatment -0.312 -0.34448 -0.6975 0.846 0.81205 1.9985 -0.05 -0.084374 -0.224 0.6218 0.2921 3212453 TimTec1_007172 O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc3ccccc3N4CCOCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F23 mock treatment -0.267 -0.29948 -0.6064 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 -0.0958 -0.1181 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 F24 mock treatment 0.067 0.034522 0.0699 -0.217 -0.25095 -0.6176 0.273 0.23863 0.6336 0.0496 0.0559 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G01 compound treatment 0.4 0.36752 0.7442 0.083 0.049054 0.1207 0.143 0.10863 0.2884 0.6659 0.8249 3086996 TimTec1_007173 Cc1cc(C)nc(SCC(=O)C2CC2)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G02 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.167 -0.20137 -0.5347 -0.2656 -0.4771 1541773 TimTec1_007174 COc1ccc2nc(sc2c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G03 compound treatment 2.733 2.7005 3.0168 2.143 2.1091 3.3719 1.667 1.6326 3.2925 5.5895 0.9989 1164972 TimTec1_007175 Oc1cccnc1NC(=O)c2c(O)c3cccc4CCn(c2=O)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G04 compound treatment -0.125 -0.15748 -0.3189 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.4882 -0.8919 1545465 TimTec1_007176 CC(C)CC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G05 compound treatment -0.3 -0.33248 -0.6732 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.3603 -0.5194 1921627 TimTec1_007177 OC1CC(N(Cc2ccccc2)C1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G06 compound treatment -0.06 -0.092478 -0.1873 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.209 -0.9314 1246123 TimTec1_007178 CC(C)C(=O)Nc1sc(C)c(C)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G07 compound treatment 1.455 1.4225 2.3675 1.923 1.8891 3.236 2.0 1.9656 3.5441 5.2814 0.9869 1253428 TimTec1_007179 Brc1ccc(cc1)C(=O)CCN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G08 compound treatment -0.615 -0.64748 -1.3111 -0.182 -0.21595 -0.5315 -0.231 -0.26537 -0.7046 -1.4706 -0.9305 1492540 TimTec1_007180 CCc1ccc(cc1)c2ccc(C(=O)O)n2C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G09 compound treatment 0.667 0.63452 1.2849 0.583 0.54905 1.3512 0.333 0.29863 0.7929 1.9798 0.9771 1193373 TimTec1_007181 O=C(Cn1nnc(n1)c2ccccc2)Nc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G10 compound treatment 1.067 1.0345 2.0296 2.154 2.1201 3.3783 2.25 2.2156 3.7021 5.2597 0.9727 1348653 TimTec1_007182 CN(C)CCOC(=O)c1cc2ccccc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G11 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.231 0.19663 0.5221 0.3246 0.6048 3212764 TimTec1_007183 CC(C)CSc1ncnc2scc(c3ccccc3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G12 compound treatment 0.318 0.28552 0.5782 0.067 0.033054 0.0813 -0.077 -0.11137 -0.2957 0.21 0.3209 3087000 TimTec1_007184 CCSc1cc(C)nc(NC(=O)CC)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G13 compound treatment 0.867 0.83452 1.6898 0.6 0.56605 1.3931 0.308 0.27363 0.7265 2.1994 0.9532 3212765 TimTec1_007185 CC1(CC2CC(C)(C)C1)CN2C(=O)c3ccccc3NC(=O)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G14 compound treatment -0.211 -0.24348 -0.493 -0.077 -0.11095 -0.273 -0.154 -0.18837 -0.5002 -0.7311 -0.9702 1024239 TimTec1_007186 COc1ccc(cc1)C(=O)CCN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G15 compound treatment -0.333 -0.36548 -0.7401 -0.357 -0.39095 -0.9621 -0.167 -0.20137 -0.5347 -1.2915 -0.9737 1148203 TimTec1_007187 Nc1c(C#N)c(NCC=C)sc1C(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G16 compound treatment 0.529 0.49652 1.0054 0.385 0.35105 0.864 0.429 0.39463 1.0478 1.6843 0.9967 3087003 TimTec1_007188 O=c1[nH]cnc2c1sc3nc(cc(c4ccccc4)c32)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G17 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 0.667 0.63263 1.6798 2.9564 0.9935 1761275 TimTec1_007189 Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4)c(=O)[nH]c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G18 compound treatment -0.297 -0.32948 -0.6672 0.727 0.69305 1.7056 0.733 0.69863 1.855 1.6706 0.6408 1350623 TimTec1_007190 Clc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G19 compound treatment 1.222 1.1895 2.1776 1.462 1.4281 2.8808 1.154 1.1196 2.7688 4.519 0.9931 1434575 TimTec1_007191 CC(SCCc1ccccn1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G20 compound treatment 0.438 0.40552 0.8212 0.583 0.54905 1.3512 0.769 0.73463 1.9506 2.3804 0.948 1246459 TimTec1_007192 CCOC(=O)C1=C(N)OC2=C(C1c3ccc(OC)cc3)C(=O)CCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G21 compound treatment -0.437 -0.46948 -0.9507 -0.154 -0.18795 -0.4625 -0.379 -0.41337 -1.0976 -1.4496 -0.9512 1436571 TimTec1_007193 Cc1ccc(cc1)c2cc3nc(cc(N)n3n2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G22 compound treatment 0.867 0.83452 1.6898 0.667 0.63305 1.558 0.455 0.42063 1.1169 2.52 0.9861 1384558 TimTec1_007194 Clc1ccccc1NC(=O)C2(CCOCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G23 mock treatment 0.25 0.21752 0.4405 0.071 0.037054 0.0912 0.143 0.10863 0.2884 0.4735 0.8861 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 G24 mock treatment -0.5 -0.53248 -1.0782 -0.214 -0.24795 -0.6102 0.286 0.25163 0.6681 -0.5891 -0.4185 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H01 compound treatment 0.571 0.53852 1.0905 0.5 0.46605 1.147 0.417 0.38263 1.016 1.8784 0.9988 1215845 TimTec1_007195 Cc1cc(C(=O)OCC(=O)c2cccs2)c3ccccc3n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H02 compound treatment 0.286 0.25352 0.5134 0.364 0.33005 0.8123 0.091 0.056626 0.1504 0.8522 0.8762 1761483 TimTec1_007196 Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c4ccco4)cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H03 compound treatment 0.118 0.085522 0.1732 0.067 0.033054 0.0813 0.091 0.056626 0.1504 0.2338 0.9606 3212766 TimTec1_007197 CC(C)OC(=O)CSc1ncnc2scc(c3ccccc3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H04 compound treatment 2.167 2.1345 2.7877 1.091 1.0571 2.4928 0.818 0.78363 2.0807 4.25 0.9931 3087045 TimTec1_007198 OC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H05 compound treatment 1.684 1.6515 2.5246 1.0 0.96605 2.3775 1.0 0.96563 2.564 4.3106 0.9995 1782560 TimTec1_007199 O=C(CCNc1n[nH]c(=O)[nH]c1=O)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H06 compound treatment 0.375 0.34252 0.6936 0.133 0.099054 0.2438 0.188 0.15363 0.4079 0.7767 0.9238 1787855 TimTec1_007200 COc1ccccc1NC(=O)C(Cc2ccc(C)cc2)C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H07 compound treatment -0.105 -0.13748 -0.2784 -0.75 -0.78395 -1.9293 -0.067 -0.10137 -0.2692 -1.43 -0.7267 3212767 TimTec1_007201 Cc1ccc(N/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H08 compound treatment -0.632 -0.66448 -1.3455 -0.643 -0.67695 -1.666 -0.538 -0.57237 -1.5198 -2.6162 -0.9963 3212768 TimTec1_007202 CC1(C)CC(CCNCc2ccc3OCOc3c2)(Cc4ccccc4)CCO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H09 compound treatment -0.167 -0.19948 -0.4039 0.214 0.18005 0.4431 -0.214 -0.24837 -0.6595 -0.3581 -0.4018 3087048 TimTec1_007203 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CCO)CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H10 compound treatment 2.208 2.1755 2.8067 1.259 1.2251 2.683 1.706 1.6716 3.3249 5.089 0.9956 1914315 TimTec1_007204 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H11 compound treatment 0.182 0.14952 0.3028 2.125 2.0911 3.3614 0.786 0.75163 1.9957 3.2678 0.8334 1295223 TimTec1_007205 Cc1ccc(cc1)C(=O)c2c(NC(=O)c3ccncc3)sc4CCCCc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H12 compound treatment 1.1 1.0675 2.0628 0.267 0.23305 0.5736 0.8 0.76563 2.0329 2.6958 0.9131 3087050 TimTec1_007206 OC(=O)CSc1ncnc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H13 compound treatment 0.263 0.23052 0.4668 -0.429 -0.46295 -1.1393 -0.091 -0.12537 -0.3329 -0.5805 -0.4551 1660199 TimTec1_007207 CCOc1cc(CN2CCN(CC2)C(=O)CC(C)C)ccc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H14 compound treatment 0.632 0.59952 1.214 -0.083 -0.11695 -0.2878 0.389 0.35463 0.9416 1.0784 0.6899 1413084 TimTec1_007208 OC(=O)CSCC(=O)Nc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H15 compound treatment -0.176 -0.20848 -0.4222 -0.187 -0.22095 -0.5438 -0.182 -0.21637 -0.5745 -0.8894 -0.9919 1396450 TimTec1_007209 COc1ccc(cc1)c2ccc(CCC(=O)O)o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H16 compound treatment 0.615 0.58252 1.1796 0.333 0.29905 0.736 0.455 0.42063 1.1169 1.7508 0.9817 3212769 TimTec1_007210 O=S(=O)(NC1CC2CCC1C2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H17 compound treatment 0.158 0.12552 0.2542 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.2128 -0.3569 1132422 TimTec1_007211 CC(C)CCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H18 compound treatment 0.066 0.033522 0.0679 1.067 1.0331 2.4633 0.81 0.77563 2.0595 2.6504 0.8253 1184017 TimTec1_007212 Oc1c(ccc2cccnc12)C(NC(=O)c3ccccc3)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H19 compound treatment 1.526 1.4935 2.419 0.333 0.29905 0.736 1.077 1.0426 2.6699 3.363 0.9146 1526246 TimTec1_007213 CCOc1ccc(cc1)c2cn3CCn4cccc4-c3c2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H20 compound treatment 0.556 0.52352 1.0601 0.643 0.60905 1.4989 0.385 0.35063 0.931 2.015 0.9789 1615914 TimTec1_007214 C(C1CCCCC1)N2CCN(Cc3ccccc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H21 compound treatment 0.045 0.012522 0.0254 -0.214 -0.24795 -0.6102 0.143 0.10863 0.2884 -0.1711 -0.2534 3212770 TimTec1_007215 FC(F)(F)C(=O)N(Cc1ccccc1)C(C(=O)NC2CCCC2)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H22 compound treatment 0.45 0.41752 0.8455 -0.192 -0.22595 -0.5561 -0.333 -0.36737 -0.9755 -0.3961 -0.2818 1324827 TimTec1_007216 COc1ccc(CNC(C)c2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H23 mock treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 -0.13 -0.16437 -0.4365 -0.143 -0.2743 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 H24 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.1972 -0.5221 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I01 compound treatment 0.118 0.085522 0.1732 0.083 0.049054 0.1207 0.429 0.39463 1.0478 0.7746 0.7247 3087054 TimTec1_007217 CCN(CC)C(=O)c1sc2nc(cc(c2c1N)C(F)(F)F)c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I02 compound treatment -0.475 -0.50748 -1.0276 -0.524 -0.55795 -1.3731 -0.667 -0.70137 -1.8623 -2.4613 -0.9722 3212771 TimTec1_007218 COc1cccc2cc(C(=O)Nc3ccccc3c4nnn(CC(=O)NC(C)(C)C)n4)c(=O)oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I03 compound treatment -0.182 -0.21448 -0.4343 0.583 0.54905 1.3512 0.833 0.79863 2.1205 1.7537 0.6873 1785833 TimTec1_007219 CCCNC(=O)c1c(O)c2CCCCc2[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I04 compound treatment -0.45 -0.48248 -0.977 -0.273 -0.30695 -0.7554 -0.167 -0.20137 -0.5347 -1.3089 -0.9726 1143730 TimTec1_007220 CC1(C)CC(CCO1)(C(CO)CNCc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I05 compound treatment 0.541 0.50852 1.0297 0.5 0.46605 1.147 0.5 0.46563 1.2364 1.9705 0.9972 1623536 TimTec1_007221 OC1=C(COC1=O)C(=O)c2ccc(Cl)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I06 compound treatment 0.806 0.77352 1.5663 1.5 1.4661 2.9146 2.5 2.4656 3.8398 4.8039 0.9478 1590931 TimTec1_007222 O=S(=O)(CC(CN1CCCCC1)N2CCCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I07 compound treatment -0.579 -0.61148 -1.2382 -0.1 -0.13395 -0.3296 -0.083 -0.11737 -0.3117 -1.0851 -0.8229 1668547 TimTec1_007223 Oc1ccc(cc1)c2cccc(n2)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I08 compound treatment 1.267 1.2345 2.2171 0.75 0.71605 1.7622 0.875 0.84063 2.2321 3.5861 0.9945 1147480 TimTec1_007224 Cc1c(C#N)c(NC(=O)c2cccs2)sc1C(=O)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I09 compound treatment 0.231 0.19852 0.402 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.7517 0.9732 1394770 TimTec1_007225 OCCCc1cn(c2ccccc2)c3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I10 compound treatment 0.286 0.25352 0.5134 0.033 -9.4631E-4 -0.0023 0.0 -0.034374 -0.0913 0.2424 0.4648 1050975 TimTec1_007226 Cc1ccc(cc1)c2nnc(o2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I11 compound treatment 1.133 1.1005 2.0951 0.276 0.24205 0.5957 1.667 1.6326 3.2925 3.4544 0.875 1459697 TimTec1_007227 COc1cc(NC(=O)CCN2CCC(C)CC2)cc(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I12 compound treatment -0.4 -0.43248 -0.8757 -0.357 -0.39095 -0.9621 -0.357 -0.39137 -1.0392 -1.6611 -0.9976 1104871 TimTec1_007228 COC(=O)c1ccc2[n+]([O-])onc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I13 compound treatment 0.313 0.28052 0.568 0.286 0.25205 0.6203 0.0 -0.034374 -0.0913 0.6334 0.7487 1491293 TimTec1_007229 COc1ccc2CC(O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I14 compound treatment 0.786 0.75352 1.5258 0.588 0.55405 1.3636 0.056 0.021626 0.0574 1.7013 0.8311 3087121 TimTec1_007230 CC(Oc1ccccc1)C(=O)Nc2nnc(s2)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I15 compound treatment 2.65 2.6175 2.9872 3.364 3.3301 3.8983 3.5 3.4656 4.2514 6.4299 0.9899 1557638 TimTec1_007231 O=C(CCN1CCc2ccccc2C1)Nc3ccc4CCCc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I16 compound treatment 0.5 0.46752 0.9467 0.333 0.29905 0.736 0.286 0.25163 0.6681 1.3572 0.9887 1332636 TimTec1_007232 NC(=O)CC1Sc2ccccc2NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I17 compound treatment 0.391 0.35852 0.726 0.846 0.81205 1.9985 0.706 0.67163 1.7833 2.6026 0.9378 1711213 TimTec1_007233 CN(CCC(=O)Nc1ccc2OCOc2c1)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I18 compound treatment 0.457 0.42452 0.8596 0.643 0.60905 1.4989 1.267 1.2326 2.9027 3.0376 0.8992 3212772 TimTec1_007234 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)/C=C/c3ccco3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I19 compound treatment 0.52 0.48752 0.9872 0.538 0.50405 1.2405 0.308 0.27363 0.7265 1.7056 0.978 3087124 TimTec1_007235 CC1Oc2ccccc2OC1C(=O)N3CCOCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I20 compound treatment 0.733 0.70052 1.4185 1.0 0.96605 2.3775 1.286 1.2516 2.9241 3.8798 0.9635 1059391 TimTec1_007236 N1NC(=NN=C1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I21 compound treatment -0.071 -0.10348 -0.2095 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.3398 -0.9247 1417338 TimTec1_007237 CCCCN(C)C(=O)C1CCN(Cc2ccc(OCC)cc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I22 compound treatment -0.154 -0.18648 -0.3776 0.286 0.25205 0.6203 0.286 0.25163 0.6681 0.5259 0.5329 1447122 TimTec1_007238 O=C(COC(=O)c1ccccc1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I23 mock treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 0.438 0.40363 1.0717 0.9499 0.754 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 I24 mock treatment 0.294 0.26152 0.5296 0.438 0.40405 0.9944 0.063 0.028626 0.076 0.9237 0.8181 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J01 compound treatment 2.875 2.8425 3.0648 0.333 0.29905 0.736 0.333 0.29863 0.7929 2.6522 0.816 3087127 TimTec1_007239 O=C(CCCc1ccccc1)Nc2ccc3OCCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J02 compound treatment 0.25 0.21752 0.4405 -0.083 -0.11695 -0.2878 0.417 0.38263 1.016 0.6747 0.5897 1381726 TimTec1_007240 CC(C)CC(=O)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4cccnc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J03 compound treatment 0.333 0.30052 0.6085 0.636 0.60205 1.4817 0.667 0.63263 1.6798 2.1766 0.9378 3087128 TimTec1_007241 O=C(Cc1ccccc1)N2CCN(CC2)C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J04 compound treatment 0.857 0.82452 1.6696 1.0 0.96605 2.3775 0.692 0.65763 1.7462 3.3447 0.9868 3212853 TimTec1_007242 COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C1c3ccsc3)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J05 compound treatment 1.741 1.7085 2.56 1.727 1.6931 3.0983 1.25 1.2156 2.8834 4.9315 0.997 3087130 TimTec1_007243 O=C(NCCC1=CCCCC1)c2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J06 compound treatment -0.5 -0.53248 -1.0782 -0.357 -0.39095 -0.9621 -0.278 -0.31237 -0.8294 -1.6569 -0.9944 3212854 TimTec1_007244 Cc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J07 compound treatment -0.588 -0.62048 -1.2564 0.182 0.14805 0.3644 -0.077 -0.11137 -0.2957 -0.6858 -0.5113 3212855 TimTec1_007245 O=C(CC1CC2CCC1C2)NCc3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J08 compound treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.4411 -0.8447 3087132 TimTec1_007246 CCCC(C)C(=O)Nc1nnc(s1)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J09 compound treatment 0.667 0.63452 1.2849 1.857 1.8231 3.1915 2.238 2.2036 3.695 4.7178 0.9344 1343394 TimTec1_007247 Cc1ccc(cc1)c2ccc(CCC(=O)O)[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J10 compound treatment 0.118 0.085522 0.1732 1.25 1.2161 2.6734 0.188 0.15363 0.4079 1.879 0.6934 3087133 TimTec1_007248 CN(C)c1ccc(cc1)C(CC=C)NCc2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J11 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 -0.154 -0.18837 -0.5002 -0.4844 -0.8444 1169499 TimTec1_007249 CC(C)CNC(=O)c1ccc(Br)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J12 compound treatment 0.882 0.84952 1.7202 0.308 0.27405 0.6745 0.667 0.63263 1.6798 2.3524 0.942 1620830 TimTec1_007250 NS(=O)(=O)c1cccc(c1)C(=O)NCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J13 compound treatment 0.813 0.78052 1.5805 1.5 1.4661 2.9146 0.75 0.71563 1.9002 3.6923 0.9662 1204293 TimTec1_007251 Nc1ncnc2[nH]c(SCc3nc4ccccc4n3Cc5ccccc5)nc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J14 compound treatment 0.706 0.67352 1.3638 0.182 0.14805 0.3644 0.333 0.29863 0.7929 1.4556 0.899 1737852 TimTec1_007252 OC(=O)c1ccc(cc1)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J15 compound treatment 0.125 0.092522 0.1874 0.167 0.13305 0.3275 0.182 0.14763 0.392 0.5235 0.9623 3212856 TimTec1_007253 CCCC(C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J16 compound treatment 2.0 1.9675 2.7054 0.727 0.69305 1.7056 1.273 1.2386 2.9095 4.2265 0.9775 1787669 TimTec1_007254 OC(COCC1CCC=CC1)CN(Cc2ccccc2)Cc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J17 compound treatment 2.2 2.1675 2.803 1.462 1.4281 2.8808 1.571 1.5366 3.2091 5.1343 0.9982 1458427 TimTec1_007255 Oc1ccc(CN2CCCCC2)nc1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J18 compound treatment -0.069 -0.10148 -0.2055 0.538 0.50405 1.2405 0.778 0.74363 1.9745 1.7375 0.7423 1535978 TimTec1_007256 Oc1ccc2ccccc2c1C(NC(=O)CCc3ccccc3)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J19 compound treatment 0.125 0.092522 0.1874 0.333 0.29905 0.736 0.667 0.63263 1.6798 1.5029 0.8153 1729058 TimTec1_007257 CCOC(=O)c1c[nH]c2c(cccc2c1=O)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J20 compound treatment 0.824 0.79152 1.6028 1.182 1.1481 2.5991 1.0 0.96563 2.564 3.9063 0.9797 1266090 TimTec1_007258 O=C(N1CCN(CC1)c2ncnc3sc4CCCCc4c23)c5ccco5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J21 compound treatment 0.786 0.75352 1.5258 0.733 0.69905 1.7204 2.81 2.7756 3.9878 4.1766 0.9073 1722077 TimTec1_007259 OC(=O)C1CNC(S1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J22 compound treatment 0.75 0.71752 1.4529 0.846 0.81205 1.9985 1.438 1.4036 3.0836 3.773 0.9548 1633478 TimTec1_007260 OC(=O)c1c(NC(=O)c2ccc(F)cc2)scc1c3cccs3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J23 mock treatment 0.077 0.044522 0.0902 0.077 0.043054 0.106 0.231 0.19663 0.5221 0.4147 0.7674 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 J24 mock treatment 0.133 0.10052 0.2036 0.154 0.12005 0.2955 0.083 0.048626 0.1291 0.3626 0.9511 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K01 compound treatment -0.105 -0.13748 -0.2784 0.8 0.76605 1.8853 1.071 1.0366 2.6619 2.4646 0.7528 3087134 TimTec1_007261 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)C(=O)N4CCCCC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K02 compound treatment 0.818 0.78552 1.5906 0.857 0.82305 2.0256 0.8 0.76563 2.0329 3.2615 0.994 3212857 TimTec1_007262 Cc1cnc(cn1)C(=O)Nc2ccccc2c3nnn(CC(=O)NC4CCCC4)n3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K03 compound treatment -0.5 -0.53248 -1.0782 -0.308 -0.34195 -0.8415 -0.273 -0.30737 -0.8162 -1.5796 -0.9917 1132974 TimTec1_007263 CC1CCCN(C1)C(=O)C2CCN(CC3CCCCC3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K04 compound treatment 0.0 -0.032478 -0.0658 0.417 0.38305 0.9427 0.071 0.036626 0.0973 0.5625 0.5921 3212858 TimTec1_007264 COC(=O)C1C(C(=C(CC1(C)O)Nc2ccc(C)cc2)C(=O)OC)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K05 compound treatment 0.35 0.31752 0.643 0.727 0.69305 1.7056 0.357 0.32263 0.8567 1.8505 0.9188 1418415 TimTec1_007265 COc1ccc(cc1OC)C(C)N(C)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K06 compound treatment 1.083 1.0505 2.0459 0.933 0.89905 2.2126 0.95 0.91563 2.4312 3.8623 0.9975 1367310 TimTec1_007266 OC(=O)C1CN(C(=O)C1)c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K07 compound treatment 1.688 1.6555 2.5272 1.857 1.8231 3.1915 0.923 0.88863 2.3595 4.664 0.9912 1749464 TimTec1_007267 COC(=O)c1cccc(NC(=O)c2cnccn2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K08 compound treatment 1.529 1.4965 2.4211 1.286 1.2521 2.7111 1.375 1.3406 3.0198 4.7066 0.996 1509871 TimTec1_007268 CCC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K09 compound treatment -0.467 -0.49948 -1.0114 -0.571 -0.60495 -1.4888 -0.3 -0.33437 -0.8878 -1.9561 -0.9747 1244693 TimTec1_007269 CCN1CCCC1CNC(=O)c2ccccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K10 compound treatment 1.615 1.5825 2.4799 1.0 0.96605 2.3775 0.917 0.88263 2.3436 4.1575 0.9997 1569404 TimTec1_007270 C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K11 compound treatment 0.684 0.65152 1.3193 0.333 0.29905 0.736 0.5 0.46563 1.2364 1.9004 0.9735 1600050 TimTec1_007271 Brc1ccc(cc1)C(=O)COC(=O)CSc2cccc3cccnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K12 compound treatment -1.722 -1.7545 -3.5527 -1.0 -1.0339 -2.5446 -1.2 -1.2344 -3.2776 -5.4126 -0.9909 1451391 TimTec1_007272 Oc1ccccc1C(CC(=O)NCc2ccccc2)NCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K13 compound treatment -0.05 -0.082478 -0.167 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.3153 -0.9137 1622555 TimTec1_007273 COC(C(=O)NCc1ccc(C)cc1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K14 compound treatment -0.545 -0.57748 -1.1694 -0.385 -0.41895 -1.031 -0.071 -0.10537 -0.2798 -1.4319 -0.9041 1244048 TimTec1_007274 OC(=O)C1(CCC(C1)Nc2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K15 compound treatment 0.227 0.19452 0.3939 0.067 0.033054 0.0813 0.538 0.50363 1.3372 1.0464 0.7494 1530042 TimTec1_007275 O=C(CCC1CCCC1)N2CCN(CC2)C(=O)COc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K16 compound treatment 0.471 0.43852 0.888 0.846 0.81205 1.9985 1.143 1.1086 2.7551 3.2572 0.926 1301695 TimTec1_007276 O=C(NCc1ccccc1)c2ccc(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K17 compound treatment 0.4 0.36752 0.7442 0.636 0.60205 1.4817 0.231 0.19663 0.5221 1.5865 0.9127 3087135 TimTec1_007277 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N3CCSCC3)c4ccco4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K18 compound treatment -0.286 -0.31848 -0.6449 -0.538 -0.57195 -1.4076 -0.333 -0.36737 -0.9755 -1.7482 -0.9553 1164653 TimTec1_007278 Clc1ccc(NC(=O)CN(Cc2ccco2)C(=O)c3ccccc3)cc1Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K19 compound treatment 0.556 0.52352 1.0601 0.714 0.68005 1.6736 0.667 0.63263 1.6798 2.5481 0.981 3087136 TimTec1_007279 CC(=O)Nc1nc(C)c(Cc2ccccc2)c(O)n1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K20 compound treatment 0.96 0.92752 1.8782 1.0 0.96605 2.3775 0.765 0.73063 1.94 3.5771 0.9943 3212859 TimTec1_007280 COc1cc2CCN(C3CC4(C=CC(=O)C=C4)c(c32)c1OC)C(=O)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K21 compound treatment 0.467 0.43452 0.8799 0.467 0.43305 1.0658 -0.148 -0.18237 -0.4842 0.8437 0.5762 1585233 TimTec1_007281 COc1ccc(cc1)C2N(CC=C)C(=O)C(=C2C(=O)c3ccccc3)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K22 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 -0.182 -0.21637 -0.5745 -0.8555 -0.8379 3087182 TimTec1_007282 CC(C)CCNCC1OCc2ccccc2CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K23 mock treatment -0.667 -0.69948 -1.4164 0.071 0.037054 0.0912 0.143 0.10863 0.2884 -0.5986 -0.4133 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 K24 mock treatment 0.059 0.026522 0.0537 0.278 0.24405 0.6006 0.214 0.17963 0.477 0.6531 0.8495 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L01 compound treatment -0.895 -0.92748 -1.8781 -0.214 -0.24795 -0.6102 -0.417 -0.45137 -1.1985 -2.1286 -0.9215 1537215 TimTec1_007283 S=c1n(CN2CCOCC2)nnn1C3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L02 compound treatment 0.6 0.56752 1.1492 0.286 0.25205 0.6203 -0.167 -0.20137 -0.5347 0.7129 0.5052 1303821 TimTec1_007284 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(O)c(OC)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L03 compound treatment -0.1 -0.13248 -0.2683 -0.187 -0.22095 -0.5438 0.0 -0.034374 -0.0913 -0.5215 -0.8505 3087183 TimTec1_007285 COc1cccc(OC)c1C(=O)Nc2nnc(CC(C)(C)C)s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L04 compound treatment 0.125 0.092522 0.1874 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.2379 -0.5131 3087184 TimTec1_007286 CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L05 compound treatment 0.875 0.84252 1.706 0.5 0.46605 1.147 0.833 0.79863 2.1205 2.8715 0.9723 3087185 TimTec1_007287 O=C(N1CCCCC1)c2ccc3snnc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L06 compound treatment -0.312 -0.34448 -0.6975 -0.875 -0.90895 -2.237 -0.261 -0.29537 -0.7843 -2.147 -0.8689 1320337 TimTec1_007288 Cc1ccc(NC(=O)CNc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L07 compound treatment 0.611 0.57852 1.1715 -0.297 -0.33095 -0.8145 0.4 0.36563 0.9708 0.7666 0.4442 3087186 TimTec1_007289 Cc1cccc2cc(C(N(Cc3ccco3)Cc4ccccc4)c5nnnn5C(C)(C)C)c(=O)[nH]c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L08 compound treatment 0.333 0.30052 0.6085 0.214 0.18005 0.4431 0.286 0.25163 0.6681 0.9929 0.9865 1784505 TimTec1_007290 Cc1ccc(cc1)n2nc-3c(CCc4nonc43)[n+]2[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L09 compound treatment -0.15 -0.18248 -0.3695 0.067 0.033054 0.0813 1.063 1.0286 2.6512 1.3643 0.5094 1715611 TimTec1_007291 CC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L10 compound treatment 5.808 5.7755 3.6471 -0.286 -0.31995 -0.7874 1.118 1.0836 2.7234 3.2234 0.6978 3212860 TimTec1_007292 FC(F)(F)C(=O)N(Cc1ccc2OCOc2c1)C(C(=O)NC3CCCCC3)c4ccccn4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L11 compound treatment 0.625 0.59252 1.1998 -0.062 -0.095946 -0.2361 -0.261 -0.29537 -0.7843 0.1036 0.0713 1196884 TimTec1_007293 CCCn1c(=O)c(c(O)c2ccccc12)c3nc4ccccc4c(=O)[nH]3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L12 compound treatment -0.667 -0.69948 -1.4164 -0.5 -0.53395 -1.3141 -0.6 -0.63437 -1.6844 -2.5489 -0.9944 1066059 TimTec1_007294 CN1C(CC(=O)CC1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L13 compound treatment 0.435 0.40252 0.8151 0.308 0.27405 0.6745 0.083 0.048626 0.1291 0.9345 0.8768 1212761 TimTec1_007295 CC1(C)OC(=O)N(c2ccccc2)C31Oc4cc5ccccc5cc4C=C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L14 compound treatment 0.5 0.46752 0.9467 0.438 0.40405 0.9944 0.462 0.42763 1.1355 1.7762 0.997 3087187 TimTec1_007296 CC(C)N(C(C)C)c1nnc(N)s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L15 compound treatment 2.353 2.3205 2.8706 1.294 1.2601 2.7193 1.308 1.2736 2.9483 4.9296 0.9994 3212861 TimTec1_007297 CCN(CC)CCCNc1ncnc2sc3CCC(C)Cc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L16 compound treatment 0.235 0.20252 0.4101 0.846 0.81205 1.9985 0.818 0.78363 2.0807 2.5919 0.8895 1625654 TimTec1_007298 C(CN1C2CCC1C=CC2)N3C4CCC3C=CC4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L17 compound treatment 0.0 -0.032478 -0.0658 -0.071 -0.10495 -0.2583 -0.333 -0.36737 -0.9755 -0.7503 -0.7419 3212862 TimTec1_007299 FC(F)(F)C(=O)NCc1ccc2OCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L18 compound treatment 0.647 0.61452 1.2444 0.25 0.21605 0.5317 0.095 0.060626 0.161 1.1184 0.8207 3212863 TimTec1_007300 COC(=O)c1cc(no1)c2ccc3OCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L19 compound treatment 0.833 0.80052 1.621 -0.312 -0.34595 -0.8514 2.071 2.0366 3.5913 2.5178 0.6246 1270867 TimTec1_007301 CCCC(CCC)C(=O)NC1CCN(Cc2ccccc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L20 compound treatment 0.316 0.28352 0.5741 1.692 1.6581 3.0718 0.0 -0.034374 -0.0913 2.0523 0.6564 3212864 TimTec1_007302 OC(=O)CN1C(=O)CSc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L21 compound treatment -0.286 -0.31848 -0.6449 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.4733 -0.7207 1632361 TimTec1_007303 CC(=O)Nc1cccc(c1)C(=O)N2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L22 compound treatment 0.0 -0.032478 -0.0658 -0.421 -0.45495 -1.1196 0.118 0.083626 0.222 -0.5562 -0.4865 3087188 TimTec1_007304 Nc1nc2ccc(CC(=O)O)cc2s1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L23 mock treatment 1.957 1.9245 2.6828 0.063 0.029054 0.0715 0.235 0.20063 0.5327 1.8978 0.6936 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 L24 mock treatment 0.08 0.047522 0.0962 -0.176 -0.20995 -0.5167 0.063 0.028626 0.076 -0.1989 -0.3745 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M01 compound treatment 1.267 1.2345 2.2171 -0.056 -0.089946 -0.2214 0.857 0.82263 2.1843 2.4133 0.7735 3211168 TimTec1_007305 Brc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M02 compound treatment 0.722 0.68952 1.3962 1.882 1.8481 3.2086 0.231 0.19663 0.5221 2.96 0.8367 3087189 TimTec1_007306 Clc1ccc2nc(nc(c3ccccc3)c2c1)n4nc5ccccc5n4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M03 compound treatment -0.412 -0.44448 -0.9 -0.214 -0.24795 -0.6102 0.235 0.20063 0.5327 -0.5644 -0.4661 1413726 TimTec1_007307 CC1CCN(CC1)C(=O)C2CCN(CC3CCCCC3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M04 compound treatment 1.0 0.96752 1.9592 0.167 0.13305 0.3275 1.077 1.0426 2.6699 2.8616 0.8599 3087190 TimTec1_007308 O=C(CCC1CCCC1)N2CCN(CC3CCC=CC3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M05 compound treatment 0.625 0.59252 1.1998 0.3 0.26605 0.6548 0.5 0.46563 1.2364 1.7846 0.9683 3211169 TimTec1_007309 Cc1cc2nn(nc2cc1NC(=O)c3cccs3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M06 compound treatment 0.7 0.66752 1.3517 0.083 0.049054 0.1207 1.833 1.7986 3.4246 2.8273 0.7675 1787986 TimTec1_007310 CC1(C)CC(CC(C)(C)N1)NC(=O)c2cccc3ccccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M07 compound treatment 1.188 1.1555 2.1468 0.909 0.87505 2.1535 0.917 0.88263 2.3436 3.8359 0.9992 1163680 TimTec1_007311 O=C1C(=C(C#N)c2nc3ccccc3[nH]2)C(=O)c4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M08 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.3757 0.7353 1392143 TimTec1_007312 CC(C)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M09 compound treatment 0.583 0.55052 1.1148 0.8 0.76605 1.8853 0.769 0.73463 1.9506 2.8583 0.9746 1649591 TimTec1_007313 COc1ccccc1N2CCN(Cc3ccc(SC)cc3)CC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M10 compound treatment 0.714 0.68152 1.38 0.357 0.32305 0.795 0.583 0.54863 1.4567 2.0968 0.9715 1308504 TimTec1_007314 CN(C)C(=O)COc1ccc2c(C)cc(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M11 compound treatment 0.615 0.58252 1.1796 0.066 0.032054 0.0789 0.077 0.042626 0.1132 0.7919 0.6668 1709084 TimTec1_007315 Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M12 compound treatment -0.583 -0.61548 -1.2463 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -1.0393 -0.78 3087191 TimTec1_007316 CN(C)CCCNc1ncnc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M13 compound treatment 0.522 0.48952 0.9912 0.067 0.033054 0.0813 0.188 0.15363 0.4079 0.8548 0.7952 3211170 TimTec1_007317 CN(Cc1c(C)nn(C)c1C)C(=O)c2cnn3C(CC(Nc23)c4ccccc4)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M14 compound treatment 0.118 0.085522 0.1732 -0.231 -0.26495 -0.652 -0.214 -0.24837 -0.6595 -0.6572 -0.6966 1229927 TimTec1_007318 O=C(NC1CS(=O)(=O)CC1NCc2ccco2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M15 compound treatment -0.056 -0.088478 -0.1792 -0.364 -0.39795 -0.9794 -0.067 -0.10137 -0.2692 -0.8243 -0.7992 1657371 TimTec1_007319 COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M16 compound treatment 0.833 0.80052 1.621 0.636 0.60205 1.4817 1.077 1.0426 2.6699 3.3328 0.9641 1600235 TimTec1_007320 COc1ccc(cc1)c2cc(c3ccco3)c(C#N)c(N)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M17 compound treatment 0.154 0.12152 0.2461 0.2 0.16605 0.4087 0.308 0.27363 0.7265 0.7975 0.9175 3087192 TimTec1_007321 Cc1sc2ncnc(SCC(=O)c3ccccc3)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M18 compound treatment 1.217 1.1845 2.1731 0.333 0.29905 0.736 0.077 0.042626 0.1132 1.7449 0.7596 3211171 TimTec1_007322 Oc1ccccc1/C=N/c2ccccc2Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M19 compound treatment 0.438 0.40552 0.8212 -0.833 -0.86695 -2.1336 0.643 0.60863 1.616 0.1753 0.0626 1238816 TimTec1_007323 NC1=C(C(=O)CN1C2CCCCC2)c3nc4ccccc4s3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M20 compound treatment 0.733 0.70052 1.4185 0.583 0.54905 1.3512 0.733 0.69863 1.855 2.6701 0.9897 1918338 TimTec1_007324 CC1(C)CC(=O)C=C(C1)NCCCN2CCOCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M21 compound treatment -0.308 -0.34048 -0.6894 -0.091 -0.12495 -0.3075 0.077 0.042626 0.1132 -0.5102 -0.6684 1143746 TimTec1_007325 CC(=O)Nc1cc(nn1Cc2ccc(Cl)cc2)c3ccc(Br)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M22 compound treatment -0.067 -0.099478 -0.2014 -0.182 -0.21595 -0.5315 0.063 0.028626 0.076 -0.3792 -0.6614 3211172 TimTec1_007326 CC(=C)CC(Nc1ccc(C)cc1)c2ccco2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M23 mock treatment -0.077 -0.10948 -0.2217 -0.046 -0.079946 -0.1968 -0.154 -0.18837 -0.5002 -0.5304 -0.9122 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 M24 mock treatment 0.308 0.27552 0.5579 0.3 0.26605 0.6548 0.182 0.14763 0.392 0.9265 0.98 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N01 compound treatment 0.125 0.092522 0.1874 0.455 0.42105 1.0362 0.286 0.25163 0.6681 1.0922 0.8758 1282781 TimTec1_007327 OC(COCc1ccc2OCOc2c1)CN3CCN(CC3)c4ccc(F)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N02 compound treatment 1.647 1.6145 2.5009 0.769 0.73505 1.809 1.167 1.1326 2.7849 4.0962 0.9853 1422214 TimTec1_007328 OCCN1CCN(CC1)C(=O)CSc2nc3ccccc3c(=O)n2c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N03 compound treatment 0.158 0.12552 0.2542 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.2831 0.667 3211173 TimTec1_007329 CC(C)OC(=O)CCc1nc2ccccc2nc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N04 compound treatment -0.048 -0.080478 -0.163 1.0 0.96605 2.3775 1.692 1.6576 3.3133 3.1915 0.782 1325424 TimTec1_007330 NS(=O)(=O)c1ccc(cc1)N2CCCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N05 compound treatment 1.4 1.3675 2.3257 1.308 1.2741 2.7336 1.643 1.6086 3.2722 4.8102 0.9904 1492718 TimTec1_007331 CCn1c(N)nc2n(C)c(=O)[nH]c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N06 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 -0.267 -0.30137 -0.8002 -0.1603 -0.1611 1327606 TimTec1_007332 Cc1oc(c(CO)c1C(=O)O)C(C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N07 compound treatment 0.7 0.66752 1.3517 0.538 0.50405 1.2405 0.571 0.53663 1.4249 2.3192 0.9984 3211174 TimTec1_007333 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(NC(=O)C(C)C)ccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N08 compound treatment 2.0 1.9675 2.7054 1.25 1.2161 2.6734 1.0 0.96563 2.564 4.5858 0.9997 1130123 TimTec1_007334 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N09 compound treatment 0.938 0.90552 1.8336 0.692 0.65805 1.6195 0.471 0.43663 1.1593 2.663 0.9837 1553061 TimTec1_007335 C(N1CCOCC1)c2nc3ccccc3[nH]2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N10 compound treatment 0.133 0.10052 0.2036 0.5 0.46605 1.147 1.0 0.96563 2.564 2.26 0.8025 1761372 TimTec1_007336 Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4C)c(=O)[nH]c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N11 compound treatment 0.4 0.36752 0.7442 0.385 0.35105 0.864 0.6 0.56563 1.5019 1.7956 0.9522 1409640 TimTec1_007337 OC(=O)C1(CCC(=O)C1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N12 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1346 0.5441 3211175 TimTec1_007338 CC1(C)CC(CC(C)(C)N1)NCc2ccncc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N13 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.4814 0.7355 3211176 TimTec1_007339 COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N14 compound treatment 0.4 0.36752 0.7442 0.083 0.049054 0.1207 0.143 0.10863 0.2884 0.6659 0.8249 3087193 TimTec1_007340 COC(=O)CN1C(=O)COc2ccc(C)cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N15 compound treatment 0.368 0.33552 0.6794 -0.083 -0.11695 -0.2878 1.143 1.1086 2.7551 1.8167 0.637 1267449 TimTec1_007341 CC(C)Cc1ccc2c(N)c(sc2n1)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N16 compound treatment 0.25 0.21752 0.4405 0.692 0.65805 1.6195 0.083 0.048626 0.1291 1.2639 0.7508 3211177 TimTec1_007342 Cc1cc(Cl)ccc1OCCCC(=O)Nc2ccccc2C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N17 compound treatment 1.171 1.1385 2.1311 0.364 0.33005 0.8123 0.846 0.81163 2.1551 2.9436 0.9381 1220509 TimTec1_007343 N(c1ccccc1)c2nc(Nc3ccccc3)nc(Oc4ccccc4)n2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N18 compound treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0559 -0.3821 1849790 TimTec1_007344 O=C(COC(=O)c1ccco1)NC2CCCCC2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N19 compound treatment 2.467 2.4345 2.9174 1.667 1.6331 3.0525 2.083 2.0486 3.5991 5.5247 0.9958 3087194 TimTec1_007345 O=S1(=O)C=C(N2CCOCC2)c3ccccc31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N20 compound treatment -0.429 -0.46148 -0.9345 -0.5 -0.53395 -1.3141 -0.231 -0.26537 -0.7046 -1.705 -0.9689 1673885 TimTec1_007346 COCC(C)NCc1cccc(Br)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N21 compound treatment 0.467 0.43452 0.8799 0.333 0.29905 0.736 0.267 0.23263 0.6177 1.2895 0.9898 3211178 TimTec1_007347 O=C(CCCc1c[nH]c2ccccc12)N3CCCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N22 compound treatment -0.235 -0.26748 -0.5416 -0.704 -0.73795 -1.8161 0.0 -0.034374 -0.0913 -1.4139 -0.7452 1139076 TimTec1_007348 CC1CC(c2ccccc2)n3ncnc3N1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N23 mock treatment -0.143 -0.17548 -0.3553 0.462 0.42805 1.0535 0.267 0.23263 0.6177 0.7597 0.5973 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 N24 mock treatment 0.353 0.32052 0.649 0.357 0.32305 0.795 0.143 0.10863 0.2884 1.0003 0.9383 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O01 compound treatment 0.316 0.28352 0.5741 0.167 0.13305 0.3275 -0.077 -0.11137 -0.2957 0.3498 0.4831 1243484 TimTec1_007349 CC(C)C(=O)NC(c1ccc2cccnc2c1O)c3ccc(Cl)cc3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O02 compound treatment -0.158 -0.19048 -0.3857 -0.273 -0.30695 -0.7554 -0.182 -0.21637 -0.5745 -0.9905 -0.9669 1718539 TimTec1_007350 O=C(CC1CCCCC1)Nc2ccc3OCCOc3c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O03 compound treatment 0.188 0.15552 0.3149 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.3395 0.6926 3211179 TimTec1_007351 COc1ccc(cc1)c2cc(n3ncc(C(=O)NC(C)(C)C)c3n2)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O04 compound treatment 0.0 -0.032478 -0.0658 0.769 0.73505 1.809 1.357 1.3226 3.0009 2.739 0.7816 1737590 TimTec1_007352 COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O05 compound treatment 0.952 0.91952 1.862 0.25 0.21605 0.5317 0.667 0.63263 1.6798 2.3518 0.9174 3087195 TimTec1_007353 CC(NC(=O)C1C2CC(C)(NC1=O)Oc3ccccc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O06 compound treatment 0.34 0.30752 0.6227 0.429 0.39505 0.9722 1.5 1.4656 3.1436 2.7358 0.8169 1548745 TimTec1_007354 CC(OC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O07 compound treatment 0.368 0.33552 0.6794 0.231 0.19705 0.485 0.176 0.14163 0.3761 0.8894 0.9714 3087196 TimTec1_007355 CC(Sc1nc(C)cc(C)n1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O08 compound treatment 0.733 0.70052 1.4185 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.5426 0.9742 3211180 TimTec1_007356 Cc1cc(=O)oc2[nH]nc(c3ccccc3)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O09 compound treatment 0.692 0.65952 1.3355 2.083 2.0491 3.3366 1.4 1.3656 3.0455 4.4557 0.9459 1303989 TimTec1_007357 C(OC(CN1CCCC1)CN2CCCC2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O10 compound treatment 1.0 0.96752 1.9592 0.25 0.21605 0.5317 0.889 0.85463 2.2692 2.7483 0.9026 1593421 TimTec1_007358 NC(=O)c1ccc2[nH]c3CCCCc3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O11 compound treatment 2.2 2.1675 2.803 1.875 1.8411 3.2038 1.471 1.4366 3.1159 5.267 0.9984 3211181 TimTec1_007359 Nc1nc(NC(=O)c2ccco2)nn1c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O12 compound treatment 1.235 1.2025 2.1892 1.077 1.0431 2.4756 0.533 0.49863 1.324 3.4576 0.9712 1296021 TimTec1_007360 COc1ccc(cc1)C(=O)N2CCN(CC2)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O13 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.0984 0.2842 1153011 TimTec1_007361 CC1CCN(CC1)C(=O)CCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O14 compound treatment -0.158 -0.19048 -0.3857 0.273 0.23905 0.5883 0.455 0.42063 1.1169 0.7618 0.5771 1079167 TimTec1_007362 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccccc4Cl)C(=O)CC(C)(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O15 compound treatment 0.125 0.092522 0.1874 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.6843 0.907 1388332 TimTec1_007363 CNC(=O)c1c(O)c2ccccc2[nH]c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O16 compound treatment 0.278 0.24552 0.4972 -0.333 -0.36695 -0.9031 0.308 0.27363 0.7265 0.1851 0.1468 3211244 TimTec1_007364 O/N=C/c1c(OCc2ccccc2)ccc3ccccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O17 compound treatment -0.571 -0.60348 -1.222 -0.25 -0.28395 -0.6988 -0.538 -0.57237 -1.5198 -1.9864 -0.9589 1449392 TimTec1_007365 CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O18 compound treatment -0.371 -0.40348 -0.817 -0.333 -0.36695 -0.9031 -0.143 -0.17737 -0.471 -1.265 -0.9688 1229289 TimTec1_007366 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O19 compound treatment 0.522 0.48952 0.9912 0.833 0.79905 1.9665 1.125 1.0906 2.7323 3.2852 0.9361 1499628 TimTec1_007367 OC(CNc1nc2ccccc2s1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O20 compound treatment -0.071 -0.10348 -0.2095 0.273 0.23905 0.5883 0.308 0.27363 0.7265 0.6382 0.6661 1146614 TimTec1_007368 O=C(CC1CCCCC1)Nc2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O21 compound treatment -0.071 -0.10348 -0.2095 -0.357 -0.39095 -0.9621 0.917 0.88263 2.3436 0.6766 0.2662 1429365 TimTec1_007369 CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O22 compound treatment 0.688 0.65552 1.3274 -0.053 -0.086946 -0.214 0.063 0.028626 0.076 0.6867 0.5099 1134013 TimTec1_007370 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4cccc(F)c4)C(=O)CC(C)(C)C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O23 mock treatment 0.389 0.35652 0.7219 -0.2 -0.23395 -0.5758 -0.294 -0.32837 -0.8719 -0.419 -0.3299 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 O24 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0606 -0.4262 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P01 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.364 0.32963 0.8752 2.7505 0.9531 1386295 TimTec1_007371 CC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P02 compound treatment 0.444 0.41152 0.8333 0.0 -0.033946 -0.0835 0.364 0.32963 0.8752 0.9382 0.7745 3087246 TimTec1_007372 O=C(CSc1ncnc2sc3CCCCc3c12)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P03 compound treatment -0.211 -0.24348 -0.493 0.214 0.18005 0.4431 0.667 0.63263 1.6798 0.941 0.5211 3087247 TimTec1_007373 Oc1cc(nn1c2nc3ccccc3s2)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P04 compound treatment 0.588 0.55552 1.1249 1.154 1.1201 2.5673 1.818 1.7836 3.4132 4.1023 0.9288 1158378 TimTec1_007374 O=C(C(c1ccccc1)c2ccccc2)N3CCc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P05 compound treatment 0.179 0.14652 0.2967 0.5 0.46605 1.147 0.692 0.65763 1.7462 1.8417 0.8728 1653550 TimTec1_007375 O=C(Cc1cccs1)Nc2nc3ccccc3s2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P06 compound treatment 0.12 0.087522 0.1772 0.091 0.057054 0.1404 -0.077 -0.11137 -0.2957 0.0127 0.034 3211245 TimTec1_007376 CCOC(=O)COc1nc(cc(n1)C(F)(F)F)c2cccs2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P07 compound treatment 1.458 1.4255 2.3698 1.227 1.1931 2.6488 -0.056 -0.090374 -0.24 2.7589 0.7745 1544065 TimTec1_007377 COc1cc2CN(C)CC3(CCC(O)CC3)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P08 compound treatment 0.75 0.71752 1.4529 -0.533 -0.56695 -1.3953 0.0 -0.034374 -0.0913 -0.0194 -0.0096 3211246 TimTec1_007378 Cc1nc(N)nc(C)c1Cc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P09 compound treatment -0.267 -0.29948 -0.6064 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 -0.1669 -0.2264 3087248 TimTec1_007379 COC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P10 compound treatment 0.087 0.054522 0.1104 2.053 2.0191 3.3184 3.071 3.0366 4.0968 4.3449 0.8239 3211247 TimTec1_007380 COC(=O)c1ccc(CN2CCN(Cc3ccc(o3)C(=O)OC)CC2)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P11 compound treatment 1.476 1.4435 2.383 0.4 0.36605 0.9009 0.769 0.73463 1.9506 3.0222 0.9419 1443632 TimTec1_007381 Fc1ccc(OCC(=O)Nc2ccc(cc2)n3cnnn3)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P12 compound treatment -0.176 -0.20848 -0.4222 -0.067 -0.10095 -0.2484 0.063 0.028626 0.076 -0.3433 -0.6925 1599989 TimTec1_007382 COc1cc(cc(OC)c1OC)c2cc(C#N)on2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P13 compound treatment -0.118 -0.15048 -0.3047 -0.385 -0.41895 -1.031 -0.273 -0.30737 -0.8162 -1.2424 -0.9204 1535300 TimTec1_007383 CC1(O)N(CCc2cccc3ccccc23)C(=O)c4ccccc41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P14 compound treatment 0.941 0.90852 1.8397 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 1.5744 0.7563 1782858 TimTec1_007384 CCC(C)(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P15 compound treatment -0.211 -0.24348 -0.493 -0.071 -0.10495 -0.2583 -0.273 -0.30737 -0.8162 -0.905 -0.9161 1583688 TimTec1_007385 OC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P16 compound treatment -0.333 -0.36548 -0.7401 -0.353 -0.38695 -0.9523 -0.167 -0.20137 -0.5347 -1.2858 -0.9746 1183239 TimTec1_007386 CC(C)c1nc2ccccc2n1CC(C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P17 compound treatment -0.103 -0.13548 -0.2743 -0.083 -0.11695 -0.2878 0.167 0.13263 0.3522 -0.1212 -0.2283 3211371 TimTec1_007387 O=C(CC1CC2CCC1C2)N(C(C(=O)NC3CCCCC3)c4cccs4)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P18 compound treatment 0.36 0.32752 0.6632 1.091 1.0571 2.4928 1.333 1.2986 2.9754 3.54 0.899 1248349 TimTec1_007388 OC(=O)C1CCCN1C(=O)c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P19 compound treatment -0.308 -0.34048 -0.6894 -0.391 -0.42495 -1.0458 1.1 1.0656 2.7001 0.5571 0.1872 1705108 TimTec1_007389 CC(C)Oc1ccc(cc1)C(CC(=O)N)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P20 compound treatment 0.294 0.26152 0.5296 0.5 0.46605 1.147 0.538 0.50363 1.3372 1.74 0.9459 1182227 TimTec1_007390 Clc1cccc(NCCC(=O)c2ccco2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P21 compound treatment 0.125 0.092522 0.1874 0.071 0.037054 0.0912 0.143 0.10863 0.2884 0.3273 0.92 3211372 TimTec1_007391 CC1=CCC(C(C1)C(=O)NC2CCCCC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P22 compound treatment 1.526 1.4935 2.419 0.118 0.084054 0.2069 0.059 0.024626 0.0654 1.5538 0.6398 1251182 TimTec1_007392 COCC(C)NCc1cccc(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P23 mock treatment -0.211 -0.24348 -0.493 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3856 -0.7585 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2083 P24 mock treatment 0.565 0.53252 1.0783 0.267 0.23305 0.5736 0.467 0.43263 1.1487 1.6169 0.9644 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A01 compound treatment -0.625 -0.65748 -1.3313 -0.353 -0.38695 -0.9523 -0.6 -0.63437 -1.6844 -2.291 -0.9754 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A02 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.1254 0.5214 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A03 compound treatment 0.0 -0.032478 -0.0658 0.636 0.60205 1.4817 0.643 0.60863 1.616 1.7505 0.7981 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A04 compound treatment 0.429 0.39652 0.8029 0.182 0.14805 0.3644 -0.615 -0.64937 -1.7242 -0.3216 -0.166 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A05 compound treatment -0.385 -0.41748 -0.8454 -0.045 -0.078946 -0.1943 -0.154 -0.18837 -0.5002 -0.889 -0.8879 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A06 compound treatment 0.962 0.92952 1.8822 0.727 0.69305 1.7056 0.846 0.81163 2.1551 3.3157 0.9954 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A07 compound treatment 2.0 1.9675 2.7054 0.846 0.81205 1.9985 1.769 1.7346 3.3754 4.6646 0.9789 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A08 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.071 0.036626 0.0973 -0.2489 -0.5215 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A09 compound treatment -0.231 -0.26348 -0.5335 -0.182 -0.21595 -0.5315 -0.769 -0.80337 -2.1332 -1.8464 -0.8162 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A10 compound treatment 0.176 0.14352 0.2906 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.0624 -0.1443 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A11 compound treatment -0.182 -0.21448 -0.4343 -0.2 -0.23395 -0.5758 0.077 0.042626 0.1132 -0.5178 -0.7093 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A12 compound treatment 0.167 0.13452 0.2724 0.727 0.69305 1.7056 0.917 0.88263 2.3436 2.4951 0.857 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A13 mock treatment 0.25 0.21752 0.4405 -0.412 -0.44595 -1.0975 0.214 0.17963 0.477 -0.104 -0.0815 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A14 mock treatment 0.2 0.16752 0.3392 0.1 0.066054 0.1626 0.077 0.042626 0.1132 0.355 0.9038 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A15 compound treatment -0.053 -0.085478 -0.1731 0.182 0.14805 0.3644 0.063 0.028626 0.076 0.1543 0.3759 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A16 compound treatment 0.115 0.082522 0.1671 -0.091 -0.12495 -0.3075 0.357 0.32263 0.8567 0.4135 0.4469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A17 compound treatment 0.333 0.30052 0.6085 0.045 0.011054 0.0272 0.286 0.25163 0.6681 0.7528 0.8326 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A18 compound treatment 1.323 1.2905 2.2642 2.2 2.1661 3.4044 2.0 1.9656 3.5441 5.3189 0.983 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A19 compound treatment 0.625 0.59252 1.1998 0.545 0.51105 1.2577 0.692 0.65763 1.7462 2.427 0.9851 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A20 compound treatment 0.125 0.092522 0.1874 0.25 0.21605 0.5317 0.286 0.25163 0.6681 0.8009 0.9162 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A21 compound treatment -0.385 -0.41748 -0.8454 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -1.2309 -0.9832 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A22 compound treatment 0.182 0.14952 0.3028 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0739 0.2259 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A23 compound treatment 0.333 0.30052 0.6085 0.4 0.36605 0.9009 0.769 0.73463 1.9506 1.9976 0.8946 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 A24 compound treatment -0.083 -0.11548 -0.2338 0.083 0.049054 0.1207 -0.083 -0.11737 -0.3117 -0.2452 -0.6012 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B01 compound treatment 2.563 2.5305 2.9548 1.538 1.5041 2.9474 1.154 1.1196 2.7688 5.0062 0.9996 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B02 compound treatment 2.6 2.5675 2.9688 2.167 2.1331 3.3857 1.667 1.6326 3.2925 5.5697 0.9985 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B03 compound treatment -0.053 -0.085478 -0.1731 0.071 0.037054 0.0912 0.643 0.60863 1.616 0.8857 0.5441 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B04 compound treatment -0.077 -0.10948 -0.2217 0.167 0.13305 0.3275 0.417 0.38263 1.016 0.6476 0.594 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B05 compound treatment -0.72 -0.75248 -1.5237 -0.364 -0.39795 -0.9794 -0.231 -0.26537 -0.7046 -1.852 -0.9529 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B06 compound treatment 0.017 -0.015478 -0.0313 -0.083 -0.11695 -0.2878 -0.333 -0.36737 -0.9755 -0.7474 -0.7346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B07 compound treatment 0.235 0.20252 0.4101 0.4 0.36605 0.9009 0.417 0.38263 1.016 1.3435 0.9471 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B08 compound treatment 0.333 0.30052 0.6085 0.417 0.38305 0.9427 0.308 0.27363 0.7265 1.3151 0.9838 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B09 compound treatment 0.5 0.46752 0.9467 0.769 0.73505 1.809 0.857 0.82263 2.1843 2.8521 0.9539 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B10 compound treatment 0.438 0.40552 0.8212 0.286 0.25205 0.6203 0.938 0.90363 2.3993 2.2175 0.8494 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B11 compound treatment -0.143 -0.17548 -0.3553 -0.333 -0.36695 -0.9031 -0.062 -0.096374 -0.2559 -0.8743 -0.8711 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B12 compound treatment -0.133 -0.16548 -0.3351 -0.2 -0.23395 -0.5758 -0.071 -0.10537 -0.2798 -0.6874 -0.9514 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B13 mock treatment -0.294 -0.32648 -0.6611 0.333 0.29905 0.736 -0.167 -0.20137 -0.5347 -0.2655 -0.2361 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B14 mock treatment 0.333 0.30052 0.6085 0.167 0.13305 0.3275 1.077 1.0426 2.6699 2.0819 0.7549 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B15 compound treatment 3.647 3.6145 3.2799 4.0 3.9661 4.0803 4.583 4.5486 4.5471 6.8747 0.9914 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B16 compound treatment 0.81 0.77752 1.5744 2.083 2.0491 3.3366 1.077 1.0426 2.6699 4.3768 0.9611 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B17 compound treatment -0.9 -0.93248 -1.8882 -0.545 -0.57895 -1.4248 -0.357 -0.39137 -1.0392 -2.5127 -0.9726 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B18 compound treatment 0.29 0.25752 0.5215 0.667 0.63305 1.558 1.125 1.0906 2.7323 2.7781 0.8714 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B19 compound treatment 0.0 -0.032478 -0.0658 0.429 0.39505 0.9722 0.385 0.35063 0.931 1.0609 0.7872 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B20 compound treatment 0.867 0.83452 1.6898 0.565 0.53105 1.3069 0.846 0.81163 2.1551 2.9744 0.9802 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B21 compound treatment -0.786 -0.81848 -1.6574 -0.2 -0.23395 -0.5758 -0.667 -0.70137 -1.8623 -2.3645 -0.9241 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B22 compound treatment 0.412 0.37952 0.7685 0.25 0.21605 0.5317 0.438 0.40363 1.0717 1.3694 0.9631 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B23 compound treatment -0.071 -0.10348 -0.2095 0.083 0.049054 0.1207 -0.2 -0.23437 -0.6223 -0.4106 -0.6149 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 B24 compound treatment 0.8 0.76752 1.5542 0.308 0.27405 0.6745 1.286 1.2516 2.9241 2.9749 0.8803 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C01 compound treatment 3.118 3.0855 3.1402 2.0 1.9661 3.2856 2.083 2.0486 3.5991 5.7879 0.9984 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C02 compound treatment 0.333 0.30052 0.6085 0.182 0.14805 0.3644 0.364 0.32963 0.8752 1.067 0.9472 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C03 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.2781 0.6369 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C04 compound treatment -0.059 -0.091478 -0.1852 -0.182 -0.21595 -0.5315 0.273 0.23863 0.6336 -0.048 -0.0566 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C05 compound treatment 0.447 0.41452 0.8394 0.5 0.46605 1.147 0.154 0.11963 0.3176 1.3302 0.9134 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C06 compound treatment 0.31 0.27752 0.562 0.6 0.56605 1.3931 0.154 0.11963 0.3176 1.3121 0.8546 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C07 compound treatment 0.304 0.27152 0.5498 0.273 0.23905 0.5883 0.214 0.17963 0.477 0.9325 0.9963 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C08 compound treatment 0.385 0.35252 0.7138 0.091 0.057054 0.1404 0.308 0.27363 0.7265 0.9127 0.8877 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C09 compound treatment 0.0 -0.032478 -0.0658 0.118 0.084054 0.2069 0.133 0.098626 0.2619 0.2327 0.684 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C10 compound treatment 0.2 0.16752 0.3392 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.3141 0.6934 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C11 mock treatment -0.421 -0.45348 -0.9183 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.9863 -0.8521 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C12 mock treatment -0.062 -0.094478 -0.1913 -0.077 -0.11095 -0.273 -0.308 -0.34237 -0.9091 -0.793 -0.8189 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C13 compound treatment 0.188 0.15552 0.3149 0.417 0.38305 0.9427 0.25 0.21563 0.5725 1.0567 0.9212 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C14 compound treatment 0.0 -0.032478 -0.0658 -0.4 -0.43395 -1.068 -0.091 -0.12537 -0.3329 -0.8468 -0.7556 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C15 mock treatment -1.158 -1.1905 -2.4106 0.0 -0.033946 -0.0835 -0.417 -0.45137 -1.1985 -2.132 -0.7915 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C16 mock treatment 0.143 0.11052 0.2238 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.1138 -0.2784 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C17 compound treatment 0.346 0.31352 0.6349 2.091 2.0571 3.3414 0.385 0.35063 0.931 2.8332 0.8035 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C18 compound treatment -0.115 -0.14748 -0.2986 0.125 0.091054 0.2241 -0.077 -0.11137 -0.2957 -0.2138 -0.4488 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C19 compound treatment 0.158 0.12552 0.2542 -0.25 -0.28395 -0.6988 -0.071 -0.10537 -0.2798 -0.4182 -0.5264 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C20 compound treatment 1.769 1.7365 2.5769 6.727 6.6931 4.5545 1.286 1.2516 2.9241 5.8056 0.9685 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C21 compound treatment 0.133 0.10052 0.2036 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.1013 -0.2783 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C22 compound treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.062 0.3644 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C23 compound treatment 0.958 0.92552 1.8741 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 1.1701 0.6184 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 C24 compound treatment 0.059 0.026522 0.0537 0.667 0.63305 1.558 0.231 0.19663 0.5221 1.2319 0.7493 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D01 compound treatment 1.333 1.3005 2.2724 -0.071 -0.10495 -0.2583 1.0 0.96563 2.564 2.6432 0.7693 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D02 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.246 0.543 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D03 compound treatment 1.375 1.3425 2.3062 0.846 0.81205 1.9985 0.4 0.36563 0.9708 3.0458 0.9511 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D04 compound treatment -0.062 -0.094478 -0.1913 1.0 0.96605 2.3775 0.333 0.29863 0.7929 1.72 0.6843 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D05 compound treatment -0.037 -0.069478 -0.1407 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.1824 0.4811 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D06 compound treatment 0.2 0.16752 0.3392 0.417 0.38305 0.9427 0.667 0.63263 1.6798 1.7099 0.8743 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D07 compound treatment 0.833 0.80052 1.621 0.294 0.26005 0.64 0.667 0.63263 1.6798 2.2752 0.94 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D08 compound treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 -0.231 -0.26537 -0.7046 -0.5326 -0.6968 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D09 compound treatment -0.176 -0.20848 -0.4222 -0.077 -0.11095 -0.273 -0.154 -0.18837 -0.5002 -0.6902 -0.9732 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D10 compound treatment -0.062 -0.094478 -0.1913 1.714 1.6801 3.0885 -0.133 -0.16737 -0.4444 1.4161 0.453 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D11 mock treatment -0.55 -0.58248 -1.1795 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 -0.6867 -0.5791 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D12 mock treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 -0.333 -0.36737 -0.9755 -1.2339 -0.8473 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D13 compound treatment 0.8 0.76752 1.5542 -0.5 -0.53395 -1.3141 0.0 -0.034374 -0.0913 0.0859 0.0422 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D14 compound treatment 0.214 0.18152 0.3676 -0.231 -0.26495 -0.652 0.2 0.16563 0.4398 0.0897 0.1033 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D15 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.2956 0.6576 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D16 mock treatment 0.071 0.038522 0.078 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.2932 -0.5761 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D17 compound treatment 0.174 0.14152 0.2866 0.091 0.057054 0.1404 0.5 0.46563 1.2364 0.9603 0.7521 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D18 compound treatment 0.733 0.70052 1.4185 0.917 0.88305 2.1732 0.923 0.88863 2.3595 3.436 0.9796 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D19 compound treatment 0.4 0.36752 0.7442 0.188 0.15405 0.3791 0.167 0.13263 0.3522 0.8519 0.9398 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D20 compound treatment 0.588 0.55552 1.1249 1.385 1.3511 2.8094 1.538 1.5036 3.1791 4.1069 0.9357 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D21 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.077 0.042626 0.1132 -0.2397 -0.4986 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D22 compound treatment 1.647 1.6145 2.5009 0.933 0.89905 2.2126 1.857 1.8226 3.4425 4.7089 0.9818 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D23 compound treatment 0.368 0.33552 0.6794 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 0.1825 0.2468 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 D24 compound treatment 0.417 0.38452 0.7786 -0.036 -0.069946 -0.1721 0.5 0.46563 1.2364 1.064 0.7232 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E01 mock treatment 0.333 0.30052 0.6085 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.6056 0.7447 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E02 mock treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 0.867 0.83263 2.2108 1.4744 0.6555 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E03 compound treatment -0.176 -0.20848 -0.4222 -0.1 -0.13395 -0.3296 -0.118 -0.15237 -0.4046 -0.6676 -0.9946 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E04 compound treatment 3.478 3.4455 3.2384 4.0 3.9661 4.0803 2.5 2.4656 3.8398 6.4424 0.9955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E05 compound treatment 0.174 0.14152 0.2866 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 0.2066 0.6043 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E06 compound treatment 0.329 0.29652 0.6004 -0.2 -0.23395 -0.5758 -0.077 -0.11137 -0.2957 -0.1565 -0.1772 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E07 compound treatment 0.697 0.66452 1.3456 0.636 0.60205 1.4817 1.846 1.8116 3.4344 3.6152 0.9095 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E08 compound treatment 0.563 0.53052 1.0743 0.545 0.51105 1.2577 0.615 0.58063 1.5417 2.2365 0.9891 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E09 mock treatment -0.167 -0.19948 -0.4039 -0.091 -0.12495 -0.3075 -0.154 -0.18837 -0.5002 -0.6995 -0.9816 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E10 mock treatment -0.187 -0.21948 -0.4444 0.091 0.057054 0.1404 0.154 0.11963 0.3176 0.0079 0.0139 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E11 compound treatment -0.385 -0.41748 -0.8454 -0.5 -0.53395 -1.3141 -0.538 -0.57237 -1.5198 -2.1242 -0.9745 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E12 compound treatment 0.25 0.21752 0.4405 -0.083 -0.11695 -0.2878 0.25 0.21563 0.5725 0.4187 0.5384 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E13 compound treatment 0.313 0.28052 0.568 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.5336 0.7378 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E14 compound treatment 0.2 0.16752 0.3392 -0.091 -0.12495 -0.3075 -0.062 -0.096374 -0.2559 -0.1294 -0.2468 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E15 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.0585 0.0643 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E16 compound treatment -0.619 -0.65148 -1.3192 0.1 0.066054 0.1626 -0.062 -0.096374 -0.2559 -0.8155 -0.6025 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E17 mock treatment -0.208 -0.24048 -0.4869 -0.2 -0.23395 -0.5758 0.143 0.10863 0.2884 -0.447 -0.5537 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E18 mock treatment -0.047 -0.079478 -0.1609 -0.25 -0.28395 -0.6988 0.385 0.35063 0.931 0.0411 0.035 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E19 compound treatment 0.676 0.64352 1.3031 0.75 0.71605 1.7622 2.571 2.5366 3.8757 4.0074 0.9 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E20 compound treatment -0.294 -0.32648 -0.6611 0.3 0.26605 0.6548 0.615 0.58063 1.5417 0.8865 0.4923 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E21 compound treatment 0.429 0.39652 0.8029 0.0 -0.033946 -0.0835 0.538 0.50363 1.3372 1.1874 0.7602 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E22 compound treatment 0.154 0.12152 0.2461 0.818 0.78405 1.9296 1.714 1.6796 3.3314 3.1795 0.8242 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E23 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 -0.333 -0.36737 -0.9755 -0.3652 -0.3447 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 E24 compound treatment 0.615 0.58252 1.1796 0.417 0.38305 0.9427 0.727 0.69263 1.8391 2.2871 0.9611 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F01 mock treatment -0.211 -0.24348 -0.493 -0.308 -0.34195 -0.8415 -0.167 -0.20137 -0.5347 -1.0792 -0.9703 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F02 mock treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 0.417 0.38263 1.016 0.4608 0.4354 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F03 compound treatment 0.267 0.23452 0.4749 0.167 0.13305 0.3275 0.231 0.19663 0.5221 0.7647 0.9828 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F04 compound treatment 0.704 0.67152 1.3598 0.615 0.58105 1.43 0.929 0.89463 2.3754 2.9821 0.9657 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F05 compound treatment 0.75 0.71752 1.4529 0.2 0.16605 0.4087 1.071 1.0366 2.6619 2.6116 0.8535 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F06 compound treatment 9.875 9.8425 3.9818 -0.273 -0.30695 -0.7554 0.133 0.098626 0.2619 2.014 0.4959 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F07 compound treatment 2.25 2.2175 2.8257 1.385 1.3511 2.8094 2.154 2.1196 3.6441 5.3573 0.9922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F08 compound treatment 0.313 0.28052 0.568 0.538 0.50405 1.2405 0.308 0.27363 0.7265 1.4636 0.9469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F09 mock treatment -0.071 -0.10348 -0.2095 -0.167 -0.20095 -0.4945 -0.474 -0.50837 -1.3499 -1.1858 -0.8163 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F10 mock treatment -0.278 -0.31048 -0.6287 -0.083 -0.11695 -0.2878 -0.143 -0.17737 -0.471 -0.8011 -0.9575 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F11 compound treatment 0.0 -0.032478 -0.0658 1.417 1.3831 2.8396 0.429 0.39463 1.0478 2.2064 0.7288 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F12 compound treatment -0.467 -0.49948 -1.0114 -0.286 -0.31995 -0.7874 -0.538 -0.57237 -1.5198 -1.916 -0.9637 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F13 compound treatment -0.25 -0.28248 -0.572 -0.167 -0.20095 -0.4945 -0.385 -0.41937 -1.1135 -1.2587 -0.9351 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F14 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0809 0.2391 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F15 compound treatment -0.4 -0.43248 -0.8757 -0.182 -0.21595 -0.5315 -0.333 -0.36737 -0.9755 -1.3756 -0.9725 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F16 compound treatment 0.042 0.0095225 0.0193 0.462 0.42805 1.0535 0.2 0.16563 0.4398 0.8733 0.7648 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F17 mock treatment -0.844 -0.87648 -1.7748 -0.091 -0.12495 -0.3075 0.625 0.59063 1.5683 -0.2968 -0.1243 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F18 mock treatment 0.065 0.032522 0.0659 0.333 0.29905 0.736 -0.071 -0.10537 -0.2798 0.3014 0.3815 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F19 compound treatment 0.696 0.66352 1.3436 0.438 0.40405 0.9944 1.0 0.96563 2.564 2.8301 0.9247 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F20 compound treatment 0.118 0.085522 0.1732 0.917 0.88305 2.1732 0.846 0.81163 2.1551 2.5989 0.8478 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F21 compound treatment 0.143 0.11052 0.2238 -0.083 -0.11695 -0.2878 -0.409 -0.44337 -1.1773 -0.7167 -0.5815 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F22 compound treatment 0.474 0.44152 0.8941 0.5 0.46605 1.147 1.571 1.5366 3.2091 3.0311 0.8603 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F23 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.143 0.10863 0.2884 0.1897 0.6038 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 F24 compound treatment 0.647 0.61452 1.2444 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 0.4903 0.3814 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G01 compound treatment -0.8 -0.83248 -1.6857 -1.0 -1.0339 -2.5446 -0.833 -0.86737 -2.3031 -3.7721 -0.9865 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G02 compound treatment 0.118 0.085522 0.1732 -0.1 -0.13395 -0.3296 -0.091 -0.12537 -0.3329 -0.2825 -0.5657 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G03 mock treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -0.6765 -0.8614 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G04 mock treatment 0.0 -0.032478 -0.0658 -0.333 -0.36695 -0.9031 0.0 -0.034374 -0.0913 -0.6121 -0.6725 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G05 compound treatment 0.28 0.24752 0.5012 0.364 0.33005 0.8123 0.308 0.27363 0.7265 1.1778 0.9819 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G06 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.4794 0.635 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G07 compound treatment 0.6 0.56752 1.1492 0.143 0.10905 0.2684 0.692 0.65763 1.7462 1.8266 0.8667 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G08 compound treatment 2.385 2.3525 2.884 2.0 1.9661 3.2856 2.214 2.1796 3.6807 5.6871 0.9951 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G09 compound treatment -0.867 -0.89948 -1.8214 -0.077 -0.11095 -0.273 -0.615 -0.64937 -1.7242 -2.2047 -0.8739 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G10 compound treatment 0.429 0.39652 0.8029 0.455 0.42105 1.0362 0.357 0.32263 0.8567 1.5564 0.9939 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G11 compound treatment -1.05 -1.0825 -2.1919 -0.765 -0.79895 -1.9662 -0.167 -0.20137 -0.5347 -2.7094 -0.9053 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G12 compound treatment -0.562 -0.59448 -1.2038 0.667 0.63305 1.558 0.462 0.42763 1.1355 0.86 0.3784 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G13 compound treatment -0.375 -0.40748 -0.8251 -0.25 -0.28395 -0.6988 -0.5 -0.53437 -1.4189 -1.699 -0.9524 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G14 compound treatment 0.0 -0.032478 -0.0658 -0.2 -0.23395 -0.5758 -0.12 -0.15437 -0.4099 -0.607 -0.8552 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G15 compound treatment -0.2 -0.23248 -0.4708 -0.167 -0.20095 -0.4945 -0.6 -0.63437 -1.6844 -1.5298 -0.8417 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G16 compound treatment 0.786 0.75352 1.5258 1.273 1.2391 2.6976 1.0 0.96563 2.564 3.9187 0.9742 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G17 compound treatment -0.379 -0.41148 -0.8332 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.7092 -0.7938 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G18 compound treatment 0.92 0.88752 1.7972 1.214 1.1801 2.6346 2.154 2.1196 3.6441 4.6626 0.9628 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G19 mock treatment 0.2 0.16752 0.3392 0.077 0.043054 0.106 0.231 0.19663 0.5221 0.5585 0.8842 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G20 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.231 0.19663 0.5221 0.3445 0.6326 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G21 compound treatment -0.133 -0.16548 -0.3351 -0.25 -0.28395 -0.6988 -0.167 -0.20137 -0.5347 -0.9056 -0.9618 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G22 compound treatment 0.385 0.35252 0.7138 0.182 0.14805 0.3644 0.143 0.10863 0.2884 0.789 0.9263 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G23 compound treatment -0.421 -0.45348 -0.9183 -0.267 -0.30095 -0.7406 -0.059 -0.093374 -0.2479 -1.1009 -0.9132 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 G24 compound treatment 0.75 0.71752 1.4529 0.462 0.42805 1.0535 0.385 0.35063 0.931 1.9846 0.9816 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H01 compound treatment 0.389 0.35652 0.7219 0.733 0.69905 1.7204 0.2 0.16563 0.4398 1.664 0.8681 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H02 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 -0.1491 -0.406 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H03 mock treatment -0.286 -0.31848 -0.6449 0.0 -0.033946 -0.0835 -0.1 -0.13437 -0.3568 -0.6266 -0.8447 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H04 mock treatment 0.071 0.038522 0.078 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.0734 0.3973 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H05 compound treatment -0.316 -0.34848 -0.7056 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 -0.5104 -0.6539 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H06 compound treatment 0.133 0.10052 0.2036 -0.167 -0.20095 -0.4945 -0.154 -0.18837 -0.5002 -0.4568 -0.6238 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H07 compound treatment 1.071 1.0385 2.0337 0.875 0.84105 2.0699 1.083 1.0486 2.6778 3.9153 0.9916 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H08 compound treatment 0.353 0.32052 0.649 0.167 0.13305 0.3275 0.214 0.17963 0.477 0.8391 0.9651 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H09 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1849 0.5727 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H10 compound treatment 1.0 0.96752 1.9592 0.467 0.43305 1.0658 1.0 0.96563 2.564 3.2268 0.9495 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H11 compound treatment 0.368 0.33552 0.6794 1.214 1.1801 2.6346 0.429 0.39463 1.0478 2.5183 0.8637 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H12 compound treatment -0.435 -0.46748 -0.9466 -0.281 -0.31495 -0.7751 0.286 0.25163 0.6681 -0.6083 -0.4364 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H13 compound treatment -0.118 -0.15048 -0.3047 0.286 0.25205 0.6203 0.1 0.065626 0.1743 0.2828 0.3968 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H14 compound treatment 0.286 0.25352 0.5134 -0.167 -0.20095 -0.4945 0.25 0.21563 0.5725 0.3414 0.3734 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H15 compound treatment 0.5 0.46752 0.9467 0.308 0.27405 0.6745 0.3 0.26563 0.7053 1.3432 0.9879 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H16 compound treatment -0.071 -0.10348 -0.2095 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.3157 0.5493 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H17 compound treatment 0.053 0.020522 0.0416 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.6002 0.8198 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H18 compound treatment 0.267 0.23452 0.4749 0.667 0.63305 1.558 1.0 0.96563 2.564 2.654 0.8737 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H19 mock treatment 0.214 0.18152 0.3676 -0.111 -0.14495 -0.3567 0.5 0.46563 1.2364 0.7201 0.5381 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H20 mock treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.4306 -0.8359 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H21 compound treatment -0.053 -0.085478 -0.1731 0.077 0.043054 0.106 -0.077 -0.11137 -0.2957 -0.2095 -0.5841 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H22 compound treatment 0.833 0.80052 1.621 0.267 0.23305 0.5736 0.077 0.042626 0.1132 1.3324 0.7732 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H23 compound treatment 0.941 0.90852 1.8397 0.786 0.75205 1.8508 0.357 0.32263 0.8567 2.6253 0.9558 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 H24 compound treatment 0.208 0.17552 0.3554 -0.345 -0.37895 -0.9326 -0.067 -0.10137 -0.2692 -0.4886 -0.4727 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I01 compound treatment 0.2 0.16752 0.3392 0.353 0.31905 0.7852 0.333 0.29863 0.7929 1.107 0.9491 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I02 compound treatment -0.187 -0.21948 -0.4444 0.091 0.057054 0.1404 -0.25 -0.28437 -0.7551 -0.6115 -0.6891 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I03 compound treatment 0.412 0.37952 0.7685 -0.1 -0.13395 -0.3296 1.0 0.96563 2.564 1.7337 0.6428 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I04 compound treatment -0.136 -0.16848 -0.3412 0.909 0.87505 2.1535 0.353 0.31863 0.846 1.5348 0.6563 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I05 mock treatment -0.259 -0.29148 -0.5902 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.4417 -0.7324 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I06 mock treatment -0.056 -0.088478 -0.1792 0.35 0.31605 0.7778 -0.077 -0.11137 -0.2957 0.1749 0.2055 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I07 compound treatment 0.447 0.41452 0.8394 0.231 0.19705 0.485 0.143 0.10863 0.2884 0.9311 0.9206 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I08 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 0.385 0.35063 0.931 1.0978 0.7872 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I09 compound treatment 0.154 0.12152 0.2461 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.429 0.666 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I10 compound treatment 0.214 0.18152 0.3676 0.727 0.69305 1.7056 0.786 0.75163 1.9957 2.3492 0.8862 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I11 compound treatment 1.0 0.96752 1.9592 2.182 2.1481 3.3942 2.667 2.6326 3.9223 5.3553 0.9658 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I12 compound treatment 0.154 0.12152 0.2461 0.545 0.51105 1.2577 0.417 0.38263 1.016 1.4548 0.8895 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I13 compound treatment 0.333 0.30052 0.6085 -0.077 -0.11095 -0.273 0.643 0.60863 1.616 1.1267 0.6445 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I14 compound treatment 0.25 0.21752 0.4405 0.364 0.33005 0.8123 0.154 0.11963 0.3176 0.9067 0.9279 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I15 compound treatment 0.0 -0.032478 -0.0658 -0.364 -0.39795 -0.9794 -0.071 -0.10537 -0.2798 -0.7649 -0.7495 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I16 compound treatment 0.294 0.26152 0.5296 0.6 0.56605 1.3931 0.286 0.25163 0.6681 1.4958 0.9158 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I17 compound treatment -0.08 -0.11248 -0.2278 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3505 -0.9163 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I18 compound treatment 3.316 3.2835 3.196 1.0 0.96605 2.3775 2.714 2.6796 3.9443 5.4951 0.9803 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I19 compound treatment 0.143 0.11052 0.2238 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.2164 -0.2898 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I20 compound treatment 0.333 0.30052 0.6085 0.222 0.18805 0.4628 0.429 0.39463 1.0478 1.2235 0.9433 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I21 mock treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 0.214 0.17963 0.477 -0.0694 -0.0968 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I22 mock treatment 0.077 0.044522 0.0902 -0.091 -0.12495 -0.3075 -0.077 -0.11137 -0.2957 -0.2962 -0.6793 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I23 compound treatment 0.333 0.30052 0.6085 0.727 0.69305 1.7056 0.571 0.53663 1.4249 2.1587 0.9368 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 I24 compound treatment 1.571 1.5385 2.4503 1.0 0.96605 2.3775 1.167 1.1326 2.7849 4.3952 0.9976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J01 compound treatment -0.105 -0.13748 -0.2784 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.4977 -0.8604 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J02 compound treatment -0.067 -0.099478 -0.2014 -0.182 -0.21595 -0.5315 -0.091 -0.12537 -0.3329 -0.6153 -0.9342 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J03 compound treatment -0.062 -0.094478 -0.1913 0.167 0.13305 0.3275 0.308 0.27363 0.7265 0.4981 0.6077 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J04 compound treatment 0.167 0.13452 0.2724 -0.333 -0.36695 -0.9031 -0.286 -0.32037 -0.8507 -0.8553 -0.6733 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J05 mock treatment 0.188 0.15552 0.3149 -0.077 -0.11095 -0.273 0.105 0.070626 0.1875 0.1324 0.2898 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J06 mock treatment -0.034 -0.066478 -0.1346 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.3079 -0.8853 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J07 compound treatment 2.611 2.5785 2.9729 2.167 2.1331 3.3857 2.133 2.0986 3.631 5.7675 0.9967 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J08 compound treatment 0.313 0.28052 0.568 0.846 0.81205 1.9985 0.538 0.50363 1.3372 2.2539 0.9122 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J09 compound treatment 0.857 0.82452 1.6696 0.75 0.71605 1.7622 0.286 0.25163 0.6681 2.3671 0.9401 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J10 compound treatment -0.167 -0.19948 -0.4039 0.154 0.12005 0.2955 0.308 0.27363 0.7265 0.3568 0.4045 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J11 compound treatment 0.571 0.53852 1.0905 0.917 0.88305 2.1732 0.929 0.89463 2.3754 3.2558 0.9578 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J12 compound treatment -0.267 -0.29948 -0.6064 -0.077 -0.11095 -0.273 -0.167 -0.20137 -0.5347 -0.8165 -0.9568 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J13 compound treatment 0.25 0.21752 0.4405 0.182 0.14805 0.3644 0.231 0.19663 0.5221 0.7661 0.9896 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J14 compound treatment -0.133 -0.16548 -0.3351 -0.2 -0.23395 -0.5758 -0.091 -0.12537 -0.3329 -0.7181 -0.9642 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J15 compound treatment 0.813 0.78052 1.5805 0.5 0.46605 1.147 0.917 0.88263 2.3436 2.9278 0.9598 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J16 compound treatment 1.895 1.8625 2.6493 1.167 1.1331 2.5822 1.923 1.8886 3.4905 5.0356 0.99 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J17 compound treatment 0.217 0.18452 0.3736 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.4214 0.7227 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J18 compound treatment 1.202 1.1695 2.1596 0.909 0.87505 2.1535 1.714 1.6796 3.3314 4.4136 0.9772 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J19 compound treatment 0.533 0.50052 1.0135 0.545 0.51105 1.2577 -0.133 -0.16737 -0.4444 1.0547 0.6296 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J20 compound treatment 0.846 0.81352 1.6473 1.059 1.0251 2.4533 0.571 0.53663 1.4249 3.1901 0.9724 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J21 mock treatment 0.154 0.12152 0.2461 0.154 0.12005 0.2955 0.35 0.31563 0.8381 0.7965 0.8638 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J22 mock treatment -0.381 -0.41348 -0.8373 -0.529 -0.56295 -1.3854 0.824 0.78963 2.0966 -0.0728 -0.0275 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J23 compound treatment -0.214 -0.24648 -0.4991 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.49 -0.8606 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 J24 compound treatment 0.133 0.10052 0.2036 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.2201 -0.4767 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K01 compound treatment 0.563 0.53052 1.0743 0.333 0.29905 0.736 0.75 0.71563 1.9002 2.1422 0.93 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K02 compound treatment -0.353 -0.38548 -0.7806 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.5516 -0.6979 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K03 compound treatment -0.267 -0.29948 -0.6064 -0.083 -0.11695 -0.2878 -0.273 -0.30737 -0.8162 -0.9875 -0.9345 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K04 compound treatment 0.375 0.34252 0.6936 0.583 0.54905 1.3512 1.0 0.96563 2.564 2.6609 0.8929 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K05 compound treatment 1.409 1.3765 2.3327 1.182 1.1481 2.5991 0.833 0.79863 2.1205 4.0717 0.9965 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K06 compound treatment -0.154 -0.18648 -0.3776 0.4 0.36605 0.9009 0.154 0.11963 0.3176 0.4855 0.4727 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K07 mock treatment 0.235 0.20252 0.4101 -0.083 -0.11695 -0.2878 -0.214 -0.24837 -0.6595 -0.3102 -0.3745 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K08 mock treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.3975 -0.7317 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K09 compound treatment 0.286 0.25352 0.5134 0.333 0.29905 0.736 0.154 0.11963 0.3176 0.9047 0.9504 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K10 compound treatment 1.615 1.5825 2.4799 1.333 1.2991 2.7587 0.538 0.50363 1.3372 3.7966 0.9628 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K11 compound treatment 0.211 0.17852 0.3615 0.133 0.099054 0.2438 0.071 0.036626 0.0973 0.4056 0.9079 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K12 compound treatment 10.0 9.9675 3.9888 12.615 12.581 4.9945 11.308 11.274 5.3158 8.2556 0.993 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K13 compound treatment -0.125 -0.15748 -0.3189 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.2757 -0.6147 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K14 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 -0.091 -0.12537 -0.3329 -0.0198 -0.0398 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K15 mock treatment -0.312 -0.34448 -0.6975 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.7409 -0.8616 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K16 mock treatment -0.062 -0.094478 -0.1913 -0.182 -0.21595 -0.5315 0.077 0.042626 0.1132 -0.3519 -0.6109 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K17 compound treatment -0.3 -0.33248 -0.6732 0.455 0.42105 1.0362 0.5 0.46563 1.2364 0.9234 0.5282 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K18 compound treatment -0.192 -0.22448 -0.4546 0.923 0.88905 2.188 0.769 0.73463 1.9506 2.127 0.7171 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K19 compound treatment 0.217 0.18452 0.3736 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.8252 0.6822 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K20 compound treatment 1.643 1.6105 2.4983 1.545 1.5111 2.9533 1.769 1.7346 3.3754 5.0963 0.9927 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K21 compound treatment -0.333 -0.36548 -0.7401 0.167 0.13305 0.3275 -0.231 -0.26537 -0.7046 -0.645 -0.6011 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K22 compound treatment 1.733 1.7005 2.5551 1.385 1.3511 2.8094 1.467 1.4326 3.112 4.8939 0.9968 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K23 mock treatment -0.118 -0.15048 -0.3047 -0.4 -0.43395 -1.068 -0.231 -0.26537 -0.7046 -1.1993 -0.9119 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 K24 mock treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.4723 0.7367 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L01 compound treatment 0.278 0.24552 0.4972 0.0 -0.033946 -0.0835 0.364 0.32963 0.8752 0.7441 0.7367 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L02 compound treatment -0.357 -0.38948 -0.7887 0.0 -0.033946 -0.0835 -0.6 -0.63437 -1.6844 -1.4761 -0.7928 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L03 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.3349 0.6691 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L04 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 0.25 0.21563 0.5725 0.6323 0.7677 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L05 compound treatment 0.619 0.58652 1.1877 0.727 0.69305 1.7056 0.727 0.69263 1.8391 2.7322 0.9845 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L06 compound treatment 0.263 0.23052 0.4668 0.364 0.33005 0.8123 0.333 0.29863 0.7929 1.1963 0.9747 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L07 mock treatment 0.214 0.18152 0.3676 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.3673 0.712 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L08 mock treatment -0.25 -0.28248 -0.572 0.333 0.29905 0.736 -0.071 -0.10537 -0.2798 -0.0669 -0.0687 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L09 compound treatment -0.105 -0.13748 -0.2784 -0.143 -0.17695 -0.4355 0.077 0.042626 0.1132 -0.3468 -0.6555 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L10 compound treatment -0.529 -0.56148 -1.137 0.0 -0.033946 -0.0835 -0.214 -0.24837 -0.6595 -1.0854 -0.8241 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L11 compound treatment 0.938 0.90552 1.8336 0.857 0.82305 2.0256 0.429 0.39463 1.0478 2.8331 0.9682 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L12 compound treatment 0.158 0.12552 0.2542 -0.238 -0.27195 -0.6693 0.067 0.032626 0.0866 -0.1896 -0.263 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L13 compound treatment -0.25 -0.28248 -0.572 0.059 0.025054 0.0617 -0.75 -0.78437 -2.0827 -1.4971 -0.6929 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L14 compound treatment 0.214 0.18152 0.3676 0.154 0.12005 0.2955 0.222 0.18763 0.4982 0.6704 0.9773 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L15 mock treatment -0.214 -0.24648 -0.4991 0.308 0.27405 0.6745 -0.2 -0.23437 -0.6223 -0.2581 -0.247 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L16 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2219 -0.9119 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L17 compound treatment -0.35 -0.38248 -0.7745 -0.3 -0.33395 -0.8219 -0.091 -0.12537 -0.3329 -1.1139 -0.9461 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L18 compound treatment 0.261 0.22852 0.4627 1.833 1.7991 3.1749 1.0 0.96563 2.564 3.5805 0.8718 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L19 compound treatment 0.313 0.28052 0.568 0.35 0.31605 0.7778 0.538 0.50363 1.3372 1.5491 0.94 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L20 compound treatment -0.471 -0.50348 -1.0195 -0.333 -0.36695 -0.9031 -0.143 -0.17737 -0.471 -1.3819 -0.9589 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L21 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.077 0.042626 0.1132 0.1823 0.6106 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L22 compound treatment 0.3 0.26752 0.5417 0.5 0.46605 1.147 0.357 0.32263 0.8567 1.4696 0.9601 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L23 mock treatment 0.176 0.14352 0.2906 0.133 0.099054 0.2438 -0.071 -0.10537 -0.2798 0.147 0.3119 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 L24 mock treatment 0.158 0.12552 0.2542 0.0 -0.033946 -0.0835 0.067 0.032626 0.0866 0.1485 0.5281 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M01 compound treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 -0.4602 -0.8745 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M02 compound treatment 0.412 0.37952 0.7685 0.364 0.33005 0.8123 0.167 0.13263 0.3522 1.116 0.9519 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M03 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.357 -0.39137 -1.0392 -0.6862 -0.6569 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M04 compound treatment -0.105 -0.13748 -0.2784 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.4989 -0.868 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M05 compound treatment -0.548 -0.58048 -1.1754 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.9988 -0.787 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M06 compound treatment 0.211 0.17852 0.3615 0.154 0.12005 0.2955 0.143 0.10863 0.2884 0.5458 0.9946 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M07 compound treatment 0.486 0.45352 0.9184 0.385 0.35105 0.864 0.231 0.19663 0.5221 1.3304 0.9749 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M08 compound treatment 0.4 0.36752 0.7442 0.2 0.16605 0.4087 0.5 0.46563 1.2364 1.3794 0.9197 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M09 mock treatment -0.167 -0.19948 -0.4039 -0.091 -0.12495 -0.3075 -0.071 -0.10537 -0.2798 -0.5723 -0.9873 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M10 mock treatment 0.143 0.11052 0.2238 0.091 0.057054 0.1404 0.071 0.036626 0.0973 0.2664 0.9463 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M11 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.071 0.036626 0.0973 -0.148 -0.4761 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M12 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.091 0.056626 0.1504 0.2379 0.6495 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M13 mock treatment -0.222 -0.25448 -0.5153 0.091 0.057054 0.1404 0.214 0.17963 0.477 0.0589 0.0823 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M14 mock treatment -0.235 -0.26748 -0.5416 0.167 0.13305 0.3275 -0.154 -0.18837 -0.5002 -0.4124 -0.5113 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M15 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 0.375 0.34063 0.9044 1.0825 0.7861 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M16 compound treatment 1.056 1.0235 2.0184 0.462 0.42805 1.0535 0.75 0.71563 1.9002 2.8706 0.968 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M17 compound treatment 0.216 0.18352 0.3716 0.1 0.066054 0.1626 -0.071 -0.10537 -0.2798 0.1469 0.2981 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M18 compound treatment -0.261 -0.29348 -0.5943 -0.231 -0.26495 -0.652 -0.25 -0.28437 -0.7551 -1.1555 -0.9951 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M19 compound treatment 0.212 0.17952 0.3635 0.385 0.35105 0.864 0.0 -0.034374 -0.0913 0.656 0.6966 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M20 compound treatment -0.071 -0.10348 -0.2095 0.2 0.16605 0.4087 -0.077 -0.11137 -0.2957 -0.0558 -0.1021 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M21 compound treatment 0.167 0.13452 0.2724 0.364 0.33005 0.8123 0.643 0.60863 1.616 1.5593 0.8525 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M22 compound treatment -0.259 -0.29148 -0.5902 0.5 0.46605 1.147 -0.062 -0.096374 -0.2559 0.1737 0.1321 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M23 compound treatment 1.111 1.0785 2.0737 -0.103 -0.13695 -0.337 2.059 2.0246 3.5835 3.0716 0.7394 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 M24 compound treatment -0.214 -0.24648 -0.4991 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.507 -0.8692 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N01 compound treatment 0.762 0.72952 1.4772 0.692 0.65805 1.6195 0.412 0.37763 1.0027 2.3668 0.9819 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N02 compound treatment -0.444 -0.47648 -0.9648 -0.455 -0.48895 -1.2033 -0.25 -0.28437 -0.7551 -1.6877 -0.9828 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N03 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.091 0.056626 0.1504 0.3558 0.6394 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N04 compound treatment 1.0 0.96752 1.9592 1.273 1.2391 2.6976 1.083 1.0486 2.6778 4.2347 0.9903 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N05 compound treatment 0.045 0.012522 0.0254 -0.154 -0.18795 -0.4625 0.043 0.0086258 0.0229 -0.2392 -0.5157 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N06 compound treatment 0.225 0.19252 0.3898 0.455 0.42105 1.0362 0.4 0.36563 0.9708 1.3839 0.9398 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N07 compound treatment 1.471 1.4385 2.3794 1.273 1.2391 2.6976 0.933 0.89863 2.3861 4.3088 0.9982 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N08 compound treatment 0.571 0.53852 1.0905 -0.312 -0.34595 -0.8514 0.286 0.25163 0.6681 0.5238 0.3409 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N09 mock treatment -0.538 -0.57048 -1.1552 -0.071 -0.10495 -0.2583 -0.5 -0.53437 -1.4189 -1.6353 -0.885 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N10 mock treatment 0.211 0.17852 0.3615 1.05 1.0161 2.442 -0.389 -0.42337 -1.1242 0.9696 0.3574 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N11 compound treatment -0.053 -0.085478 -0.1731 -0.125 -0.15895 -0.3912 -0.111 -0.14537 -0.386 -0.5486 -0.9522 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N12 compound treatment -0.312 -0.34448 -0.6975 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.2068 0.1537 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N13 mock treatment 0.457 0.42452 0.8596 0.25 0.21605 0.5317 0.158 0.12363 0.3283 0.9928 0.9342 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N14 mock treatment 0.263 0.23052 0.4668 -0.2 -0.23395 -0.5758 -0.2 -0.23437 -0.6223 -0.4222 -0.4362 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N15 compound treatment 0.176 0.14352 0.2906 -0.083 -0.11695 -0.2878 0.2 0.16563 0.4398 0.2555 0.4255 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N16 compound treatment 1.88 1.8475 2.641 0.867 0.83305 2.0502 2.071 2.0366 3.5913 4.7819 0.9746 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N17 compound treatment -0.375 -0.40748 -0.8251 0.083 0.049054 0.1207 0.391 0.35663 0.9469 0.14 0.111 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N18 compound treatment -0.099 -0.13148 -0.2662 0.091 0.057054 0.1404 -0.158 -0.19237 -0.5108 -0.3676 -0.6199 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N19 compound treatment 0.0 -0.032478 -0.0658 1.0 0.96605 2.3775 1.0 0.96563 2.564 2.815 0.8049 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N20 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 -0.071 -0.10537 -0.2798 0.1402 0.2141 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N21 compound treatment 1.0 0.96752 1.9592 0.5 0.46605 1.147 0.24 0.20563 0.546 2.1086 0.903 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N22 compound treatment 0.222 0.18952 0.3838 -0.421 -0.45495 -1.1196 -0.286 -0.32037 -0.8507 -0.916 -0.6284 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N23 compound treatment -0.19 -0.22248 -0.4505 0.0 -0.033946 -0.0835 0.056 0.021626 0.0574 -0.2752 -0.5959 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 N24 compound treatment 0.375 0.34252 0.6936 -0.4 -0.43395 -1.068 0.308 0.27363 0.7265 0.2033 0.1387 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O01 compound treatment 0.2 0.16752 0.3392 0.071 0.037054 0.0912 0.231 0.19663 0.5221 0.5499 0.8739 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O02 compound treatment 0.625 0.59252 1.1998 0.1 0.066054 0.1626 0.091 0.056626 0.1504 0.8734 0.7158 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O03 compound treatment -0.25 -0.28248 -0.572 -0.25 -0.28395 -0.6988 -0.182 -0.21637 -0.5745 -1.0654 -0.9954 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O04 compound treatment 0.733 0.70052 1.4185 1.467 1.4331 2.8853 1.5 1.4656 3.1436 4.2998 0.9562 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O05 compound treatment -0.529 -0.56148 -1.137 -0.545 -0.57895 -1.4248 -0.333 -0.36737 -0.9755 -2.0422 -0.9878 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O06 compound treatment -0.333 -0.36548 -0.7401 0.75 0.71605 1.7622 0.385 0.35063 0.931 1.1277 0.5304 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O07 compound treatment 0.227 0.19452 0.3939 0.083 0.049054 0.1207 0.154 0.11963 0.3176 0.4805 0.9237 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O08 compound treatment 0.643 0.61052 1.2363 1.333 1.2991 2.7587 0.786 0.75163 1.9957 3.4588 0.9548 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O09 compound treatment -0.05 -0.082478 -0.167 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.1067 0.2213 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O10 compound treatment 0.188 0.15552 0.3149 0.077 0.043054 0.106 0.357 0.32263 0.8567 0.7376 0.8027 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O11 mock treatment 1.867 1.8345 2.6337 0.25 0.21605 0.5317 -0.071 -0.10537 -0.2798 1.666 0.6167 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O12 mock treatment -0.187 -0.21948 -0.4444 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.5942 -0.9779 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O13 compound treatment 0.714 0.68152 1.38 0.389 0.35505 0.8738 0.471 0.43663 1.1593 1.9706 0.9838 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O14 compound treatment 0.813 0.78052 1.5805 0.4 0.36605 0.9009 0.545 0.51063 1.3558 2.2154 0.9764 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O15 compound treatment -0.067 -0.099478 -0.2014 -0.167 -0.20095 -0.4945 -0.545 -0.57937 -1.5384 -1.29 -0.7922 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O16 compound treatment 0.235 0.20252 0.4101 -0.062 -0.095946 -0.2361 0.5 0.46563 1.2364 0.8142 0.6151 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O17 compound treatment -0.6 -0.63248 -1.2807 -0.455 -0.48895 -1.2033 -0.583 -0.61737 -1.6393 -2.3806 -0.9906 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O18 compound treatment -0.048 -0.080478 -0.163 1.5 1.4661 2.9146 1.929 1.8946 3.4948 3.6064 0.792 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O19 compound treatment 1.688 1.6555 2.5272 2.0 1.9661 3.2856 1.769 1.7346 3.3754 5.3048 0.9924 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O20 compound treatment 0.857 0.82452 1.6696 -0.333 -0.36695 -0.9031 0.615 0.58063 1.5417 1.3327 0.545 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O21 compound treatment -0.263 -0.29548 -0.5983 -0.143 -0.17695 -0.4355 -0.625 -0.65937 -1.7508 -1.6077 -0.8458 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O22 compound treatment 0.118 0.085522 0.1732 0.308 0.27405 0.6745 0.077 0.042626 0.1132 0.5547 0.7863 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O23 compound treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 0.786 0.75163 1.9957 1.1612 0.5811 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 O24 compound treatment -0.353 -0.38548 -0.7806 -0.25 -0.28395 -0.6988 -0.143 -0.17737 -0.471 -1.126 -0.9803 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P01 compound treatment -0.794 -0.82648 -1.6736 -1.053 -1.0869 -2.675 -0.714 -0.74837 -1.9871 -3.6579 -0.9809 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P02 compound treatment -0.4 -0.43248 -0.8757 -0.333 -0.36695 -0.9031 -0.444 -0.47837 -1.2702 -1.7603 -0.9847 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P03 compound treatment -0.5 -0.53248 -1.0782 0.063 0.029054 0.0715 0.0 -0.034374 -0.0913 -0.6339 -0.5846 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P04 compound treatment 1.0 0.96752 1.9592 0.917 0.88305 2.1732 1.077 1.0426 2.6699 3.9273 0.9915 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P05 compound treatment 0.3 0.26752 0.5417 0.2 0.16605 0.4087 0.364 0.32963 0.8752 1.054 0.9517 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P06 compound treatment -0.325 -0.35748 -0.7239 0.077 0.043054 0.106 0.75 0.71563 1.9002 0.7403 0.3636 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P07 compound treatment 2.125 2.0925 2.7677 0.542 0.50805 1.2503 0.583 0.54863 1.4567 3.1609 0.9384 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P08 compound treatment 0.941 0.90852 1.8397 1.583 1.5491 2.9851 1.571 1.5366 3.2091 4.6384 0.9758 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P09 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.0643 0.2209 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P10 compound treatment 1.238 1.2055 2.1918 1.056 1.0221 2.4495 1.2 1.1656 2.8249 4.3106 0.9946 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P11 mock treatment -0.087 -0.11948 -0.2419 -0.238 -0.27195 -0.6693 -0.2 -0.23437 -0.6223 -0.8854 -0.9365 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P12 mock treatment 0.053 0.020522 0.0416 0.063 0.029054 0.0715 0.133 0.098626 0.2619 0.2165 0.7882 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P13 compound treatment -0.077 -0.10948 -0.2217 -0.5 -0.53395 -1.3141 -0.187 -0.22137 -0.5878 -1.226 -0.8418 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P14 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.2539 0.6408 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P15 compound treatment 0.0 -0.032478 -0.0658 -0.222 -0.25595 -0.6299 -0.364 -0.39837 -1.0578 -1.0123 -0.8211 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P16 compound treatment 0.692 0.65952 1.3355 0.8 0.76605 1.8853 0.636 0.60163 1.5975 2.7818 0.9904 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P17 compound treatment 0.35 0.31752 0.643 0.3 0.26605 0.6548 0.091 0.056626 0.1504 0.8361 0.8991 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P18 compound treatment 1.176 1.1435 2.1357 0.813 0.77905 1.9173 1.0 0.96563 2.564 3.8203 0.9927 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P19 compound treatment 0.563 0.53052 1.0743 0.423 0.38905 0.9575 0.231 0.19663 0.5221 1.4745 0.9632 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P20 compound treatment 0.471 0.43852 0.888 1.417 1.3831 2.8396 0.786 0.75163 1.9957 3.3043 0.9223 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P21 compound treatment -0.412 -0.44448 -0.9 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.7214 -0.7668 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P22 compound treatment 0.278 0.24552 0.4972 0.118 0.084054 0.2069 -0.143 -0.17737 -0.471 0.1346 0.1881 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P23 compound treatment 1.773 1.7405 2.5793 1.857 1.8231 3.1915 1.471 1.4366 3.1159 5.1308 0.9958 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2290 P24 compound treatment -0.211 -0.24348 -0.493 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3856 -0.7585 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A01 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.3826 0.5784 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A02 compound treatment 0.1 0.067522 0.1367 0.167 0.13305 0.3275 0.167 0.13263 0.3522 0.4713 0.9428 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A03 compound treatment -0.187 -0.21948 -0.4444 -0.083 -0.11695 -0.2878 0.444 0.40963 1.0877 0.2052 0.1696 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A04 compound treatment 1.167 1.1345 2.1273 1.091 1.0571 2.4928 0.818 0.78363 2.0807 3.8687 0.9966 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A05 compound treatment 0.118 0.085522 0.1732 -0.1 -0.13395 -0.3296 0.071 0.036626 0.0973 -0.0342 -0.0888 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A06 compound treatment 1.0 0.96752 1.9592 0.429 0.39505 0.9722 0.75 0.71563 1.9002 2.7895 0.9628 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A07 compound treatment 1.679 1.6465 2.5215 1.714 1.6801 3.0885 2.077 2.0426 3.5952 5.3146 0.9899 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A08 compound treatment 1.143 1.1105 2.1047 0.5 0.46605 1.147 1.214 1.1796 2.8415 3.5179 0.9463 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A09 compound treatment 0.923 0.89052 1.8032 1.091 1.0571 2.4928 1.143 1.1086 2.7551 4.0709 0.9857 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A10 compound treatment 0.292 0.25952 0.5255 0.5 0.46605 1.147 0.933 0.89863 2.3861 2.3432 0.8682 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A11 compound treatment -0.111 -0.14348 -0.2905 1.083 1.0491 2.483 0.056 0.021626 0.0574 1.299 0.5195 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A12 compound treatment 0.813 0.78052 1.5805 0.769 0.73505 1.809 0.769 0.73463 1.9506 3.0831 0.9964 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A13 mock treatment 0.0 -0.032478 -0.0658 -0.133 -0.16695 -0.4109 0.267 0.23263 0.6177 0.0814 0.1093 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A14 mock treatment 0.065 0.032522 0.0659 0.375 0.34105 0.8393 0.0 -0.034374 -0.0913 0.4699 0.5549 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A15 compound treatment 0.778 0.74552 1.5096 0.083 0.049054 0.1207 0.118 0.083626 0.222 1.0695 0.6987 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A16 compound treatment -0.421 -0.45348 -0.9183 -0.273 -0.30695 -0.7554 -0.545 -0.57937 -1.5384 -1.8545 -0.9538 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A17 compound treatment -0.774 -0.80648 -1.6331 -0.455 -0.48895 -1.2033 -0.615 -0.64937 -1.7242 -2.6331 -0.989 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A18 compound treatment -0.708 -0.74048 -1.4994 -0.5 -0.53395 -1.3141 -0.235 -0.26937 -0.7153 -2.0373 -0.9618 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A19 compound treatment 1.0 0.96752 1.9592 0.857 0.82305 2.0256 0.381 0.34663 0.9204 2.832 0.9553 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A20 compound treatment 0.6 0.56752 1.1492 0.455 0.42105 1.0362 0.786 0.75163 1.9957 2.414 0.9559 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A21 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.313 0.27863 0.7398 0.7337 0.8795 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A22 compound treatment 0.214 0.18152 0.3676 -0.095 -0.12895 -0.3173 1.615 1.5806 3.248 1.9042 0.5798 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A23 compound treatment 0.824 0.79152 1.6028 0.632 0.59805 1.4718 0.667 0.63263 1.6798 2.7449 0.9985 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 A24 compound treatment 0.211 0.17852 0.3615 0.438 0.40405 0.9944 0.188 0.15363 0.4079 1.0183 0.898 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B01 compound treatment 0.391 0.35852 0.726 0.467 0.43305 1.0658 0.333 0.29863 0.7929 1.4923 0.9858 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B02 compound treatment 0.125 0.092522 0.1874 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.1349 -0.3458 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B03 compound treatment 0.063 0.030522 0.0618 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.3238 -0.5967 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B04 compound treatment 0.231 0.19852 0.402 0.412 0.37805 0.9304 0.4 0.36563 0.9708 1.3298 0.9475 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B05 compound treatment 0.783 0.75052 1.5198 0.727 0.69305 1.7056 0.579 0.54463 1.4461 2.6971 0.9976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B06 compound treatment 0.324 0.29152 0.5903 1.083 1.0491 2.483 1.111 1.0766 2.7144 3.3415 0.8969 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B07 compound treatment 0.5 0.46752 0.9467 1.615 1.5811 3.0113 1.714 1.6796 3.3314 4.2085 0.917 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B08 compound treatment 0.5 0.46752 0.9467 0.455 0.42105 1.0362 0.846 0.81163 2.1551 2.3891 0.9289 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B09 compound treatment 0.846 0.81352 1.6473 1.0 0.96605 2.3775 0.733 0.69863 1.855 3.3947 0.9879 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B10 compound treatment 0.647 0.61452 1.2444 0.692 0.65805 1.6195 0.923 0.88863 2.3595 3.0157 0.9664 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B11 compound treatment 0.412 0.37952 0.7685 0.429 0.39505 0.9722 0.471 0.43663 1.1593 1.6744 0.9866 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B12 compound treatment 0.821 0.78852 1.5967 0.75 0.71605 1.7622 0.7 0.66563 1.7674 2.9597 0.9989 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B13 mock treatment 0.167 0.13452 0.2724 0.231 0.19705 0.485 0.154 0.11963 0.3176 0.6206 0.969 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B14 mock treatment -0.125 -0.15748 -0.3189 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 -0.1429 -0.387 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B15 compound treatment -0.062 -0.094478 -0.1913 -0.25 -0.28395 -0.6988 -0.154 -0.18837 -0.5002 -0.8027 -0.9117 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B16 compound treatment 0.05 0.017522 0.0355 0.813 0.77905 1.9173 0.059 0.024626 0.0654 1.1652 0.6073 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B17 compound treatment 0.909 0.87652 1.7749 0.818 0.78405 1.9296 0.947 0.91263 2.4232 3.5378 0.991 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B18 compound treatment 0.054 0.021522 0.0436 1.083 1.0491 2.483 0.722 0.68763 1.8258 2.5129 0.8152 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B19 compound treatment 0.421 0.38852 0.7867 0.818 0.78405 1.9296 0.625 0.59063 1.5683 2.4737 0.9485 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B20 compound treatment 0.154 0.12152 0.2461 0.818 0.78405 1.9296 0.857 0.82263 2.1843 2.5172 0.8606 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B21 compound treatment -0.077 -0.10948 -0.2217 -0.083 -0.11695 -0.2878 0.125 0.090626 0.2406 -0.1552 -0.3562 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B22 compound treatment 0.526 0.49352 0.9993 0.083 0.049054 0.1207 -0.667 -0.70137 -1.8623 -0.4285 -0.2024 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B23 compound treatment 0.143 0.11052 0.2238 0.077 0.043054 0.106 0.467 0.43263 1.1487 0.8536 0.7264 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 B24 compound treatment 0.433 0.40052 0.811 -0.25 -0.28395 -0.6988 -0.174 -0.20837 -0.5533 -0.2546 -0.2113 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C01 compound treatment 0.55 0.51752 1.0479 0.333 0.29905 0.736 0.2 0.16563 0.4398 1.2839 0.9482 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C02 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.3975 -0.7317 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C03 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3727 -0.7657 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C04 compound treatment 0.625 0.59252 1.1998 0.538 0.50405 1.2405 0.917 0.88263 2.3436 2.762 0.949 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C05 compound treatment 0.105 0.072522 0.1469 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.2404 0.9986 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C06 compound treatment -0.098 -0.13048 -0.2642 1.0 0.96605 2.3775 0.714 0.67963 1.8046 2.262 0.7549 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C07 compound treatment 0.474 0.44152 0.8941 0.583 0.54905 1.3512 0.692 0.65763 1.7462 2.3045 0.9674 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C08 compound treatment 2.077 2.0445 2.7443 1.846 1.8121 3.1839 2.077 2.0426 3.5952 5.4984 0.9941 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C09 compound treatment 0.133 0.10052 0.2036 0.25 0.21605 0.5317 0.154 0.11963 0.3176 0.6079 0.9324 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C10 compound treatment 1.889 1.8565 2.646 1.769 1.7351 3.1293 1.188 1.1536 2.8104 4.9569 0.9976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C11 mock treatment 0.222 0.18952 0.3838 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 0.0026 0.0053 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C12 mock treatment -0.043 -0.075478 -0.1528 -0.067 -0.10095 -0.2484 -0.077 -0.11137 -0.2957 -0.4024 -0.9688 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C13 compound treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 -0.667 -0.70137 -1.8623 -0.8097 -0.4269 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C14 compound treatment 0.25 0.21752 0.4405 -0.273 -0.30695 -0.7554 0.182 0.14763 0.392 0.0445 0.0464 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C15 mock treatment -0.125 -0.15748 -0.3189 -0.214 -0.24795 -0.6102 0.083 0.048626 0.1291 -0.4619 -0.6593 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C16 mock treatment -0.267 -0.29948 -0.6064 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.3331 -0.533 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C17 compound treatment 0.286 0.25352 0.5134 0.364 0.33005 0.8123 0.333 0.29863 0.7929 1.2232 0.9818 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C18 compound treatment 0.06 0.027522 0.0557 0.083 0.049054 0.1207 0.385 0.35063 0.931 0.6394 0.6799 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C19 compound treatment 0.263 0.23052 0.4668 -0.083 -0.11695 -0.2878 0.308 0.27363 0.7265 0.5228 0.5743 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C20 compound treatment 0.462 0.42952 0.8698 0.333 0.29905 0.736 0.5 0.46563 1.2364 1.6409 0.976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C21 compound treatment 0.133 0.10052 0.2036 0.235 0.20105 0.4948 0.154 0.11963 0.3176 0.5866 0.9427 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C22 compound treatment -0.118 -0.15048 -0.3047 -0.143 -0.17695 -0.4355 -0.25 -0.28437 -0.7551 -0.8633 -0.9349 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C23 compound treatment 0.737 0.70452 1.4266 1.615 1.5811 3.0113 1.846 1.8116 3.4344 4.545 0.9498 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 C24 compound treatment 0.1 0.067522 0.1367 0.333 0.29905 0.736 0.154 0.11963 0.3176 0.6872 0.8451 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D01 compound treatment 0.667 0.63452 1.2849 0.294 0.26005 0.64 0.4 0.36563 0.9708 1.6718 0.9648 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D02 compound treatment 0.313 0.28052 0.568 0.167 0.13305 0.3275 0.727 0.69263 1.8391 1.5788 0.8086 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D03 compound treatment 0.0 -0.032478 -0.0658 0.6 0.56605 1.3931 0.167 0.13263 0.3522 0.9696 0.6741 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D04 compound treatment 0.154 0.12152 0.2461 0.182 0.14805 0.3644 0.273 0.23863 0.6336 0.7183 0.9313 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D05 compound treatment 0.619 0.58652 1.1877 0.273 0.23905 0.5883 1.083 1.0486 2.6778 2.5714 0.8606 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D06 compound treatment 0.267 0.23452 0.4749 0.063 0.029054 0.0715 -0.062 -0.096374 -0.2559 0.1677 0.3082 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D07 compound treatment 0.667 0.63452 1.2849 0.882 0.84805 2.0871 1.231 1.1966 2.8614 3.5988 0.9552 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D08 compound treatment 0.176 0.14352 0.2906 0.538 0.50405 1.2405 0.071 0.036626 0.0973 0.9401 0.7358 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D09 compound treatment -0.059 -0.091478 -0.1852 -0.143 -0.17695 -0.4355 -0.071 -0.10537 -0.2798 -0.5199 -0.9457 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D10 compound treatment 0.769 0.73652 1.4914 0.471 0.43705 1.0756 0.214 0.17963 0.477 1.7574 0.9251 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D11 mock treatment 0.087 0.054522 0.1104 0.095 0.061054 0.1503 0.235 0.20063 0.5327 0.4581 0.8116 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D12 mock treatment -0.278 -0.31048 -0.6287 -0.133 -0.16695 -0.4109 -0.133 -0.16737 -0.4444 -0.8568 -0.9818 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D13 compound treatment 0.429 0.39652 0.8029 0.0 -0.033946 -0.0835 0.714 0.67963 1.8046 1.4572 0.7371 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D14 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.364 0.32963 0.8752 0.7743 0.7546 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D15 mock treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 0.417 0.38263 1.016 0.2256 0.1955 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D16 mock treatment 0.231 0.19852 0.402 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.2491 0.5799 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D17 compound treatment -0.211 -0.24348 -0.493 -0.182 -0.21595 -0.5315 -0.167 -0.20137 -0.5347 -0.9002 -0.9993 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D18 compound treatment 1.0 0.96752 1.9592 0.4 0.36605 0.9009 0.2 0.16563 0.4398 1.9051 0.8657 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D19 compound treatment -0.222 -0.25448 -0.5153 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.312 0.2475 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D20 compound treatment 0.625 0.59252 1.1998 0.5 0.46605 1.147 0.308 0.27363 0.7265 1.7744 0.9793 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D21 compound treatment 0.053 0.020522 0.0416 -0.043 -0.076946 -0.1894 0.0 -0.034374 -0.0913 -0.138 -0.6442 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D22 compound treatment 0.5 0.46752 0.9467 0.565 0.53105 1.3069 0.222 0.18763 0.4982 1.5888 0.9407 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D23 compound treatment -0.75 -0.78248 -1.5845 -0.312 -0.34595 -0.8514 -0.786 -0.82037 -2.1783 -2.664 -0.943 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 D24 compound treatment 0.474 0.44152 0.8941 0.4 0.36605 0.9009 0.429 0.39463 1.0478 1.6413 0.9972 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E01 mock treatment -0.059 -0.091478 -0.1852 0.364 0.33005 0.8123 0.071 0.036626 0.0973 0.4182 0.4985 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E02 mock treatment -0.7 -0.73248 -1.4832 0.188 0.15405 0.3791 -0.958 -0.99237 -2.635 -2.1588 -0.7084 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E03 compound treatment -0.176 -0.20848 -0.4222 0.667 0.63305 1.558 -0.133 -0.16737 -0.4444 0.3992 0.2384 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E04 compound treatment 0.211 0.17852 0.3615 0.909 0.87505 2.1535 1.364 1.3296 3.0083 3.1889 0.8579 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E05 compound treatment 0.028 -0.0044775 -0.0091 0.364 0.33005 0.8123 -0.083 -0.11737 -0.3117 0.2838 0.3262 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E06 compound treatment 0.55 0.51752 1.0479 0.818 0.78405 1.9296 1.357 1.3226 3.0009 3.4517 0.9282 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E07 compound treatment 0.688 0.65552 1.3274 0.583 0.54905 1.3512 0.429 0.39463 1.0478 2.1515 0.9939 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E08 compound treatment 1.733 1.7005 2.5551 1.8 1.7661 3.1516 1.923 1.8886 3.4905 5.31 0.9921 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E09 mock treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.125 0.090626 0.2406 -0.1273 -0.2795 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E10 mock treatment 0.143 0.11052 0.2238 0.636 0.60205 1.4817 0.308 0.27363 0.7265 1.4041 0.8432 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E11 compound treatment 0.067 0.034522 0.0699 1.0 0.96605 2.3775 0.462 0.42763 1.1355 2.0686 0.7848 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E12 compound treatment 0.526 0.49352 0.9993 0.667 0.63305 1.558 0.688 0.65363 1.7355 2.4785 0.9768 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E13 compound treatment 0.167 0.13452 0.2724 0.091 0.057054 0.1404 -0.077 -0.11137 -0.2957 0.0676 0.1587 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E14 compound treatment 1.32 1.2875 2.2617 1.125 1.0911 2.5335 -0.435 -0.46937 -1.2463 2.049 0.5664 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E15 compound treatment -0.13 -0.16248 -0.329 0.455 0.42105 1.0362 0.286 0.25163 0.6681 0.7941 0.6223 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E16 compound treatment 0.278 0.24552 0.4972 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.3405 0.9203 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E17 mock treatment -0.053 -0.085478 -0.1731 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0736 -0.318 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E18 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.231 -0.26537 -0.7046 -0.6223 -0.8065 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E19 compound treatment 3.214 3.1815 3.1678 2.636 2.6021 3.6223 2.833 2.7986 3.998 6.2285 0.9956 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E20 compound treatment -0.2 -0.23248 -0.4708 -0.182 -0.21595 -0.5315 -0.267 -0.30137 -0.8002 -1.0406 -0.9728 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E21 compound treatment 0.154 0.12152 0.2461 0.25 0.21605 0.5317 0.333 0.29863 0.7929 0.9069 0.9198 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E22 compound treatment 0.5 0.46752 0.9467 0.6 0.56605 1.3931 0.385 0.35063 0.931 1.8884 0.9812 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E23 compound treatment 0.071 0.038522 0.078 0.194 0.16005 0.3939 1.0 0.96563 2.564 1.7528 0.6754 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 E24 compound treatment 0.067 0.034522 0.0699 0.067 0.033054 0.0813 0.067 0.032626 0.0866 0.1373 0.9961 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F01 mock treatment -0.75 -0.78248 -1.5845 -0.667 -0.70095 -1.7251 -0.75 -0.78437 -2.0827 -3.1132 -0.9933 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F02 mock treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 -0.091 -0.12537 -0.3329 -0.4205 -0.8888 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F03 compound treatment -0.267 -0.29948 -0.6064 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.4417 -0.6462 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F04 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 0.118 0.083626 0.222 -0.027 -0.0896 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F05 compound treatment 0.28 0.24752 0.5012 0.545 0.51105 1.2577 0.25 0.21563 0.5725 1.3461 0.9157 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F06 compound treatment -0.268 -0.30048 -0.6084 0.154 0.12005 0.2955 0.211 0.17663 0.469 0.0901 0.1094 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F07 compound treatment 2.889 2.8565 3.0694 13.636 13.602 5.0404 3.765 3.7306 4.3346 7.1848 0.9812 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F08 compound treatment 0.786 0.75352 1.5258 0.3 0.26605 0.6548 0.538 0.50363 1.3372 2.031 0.9527 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F09 mock treatment 0.462 0.42952 0.8698 0.083 0.049054 0.1207 -0.071 -0.10537 -0.2798 0.4103 0.4452 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F10 mock treatment 0.136 0.10352 0.2096 0.077 0.043054 0.106 -0.158 -0.19237 -0.5108 -0.1127 -0.2005 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F11 compound treatment 0.125 0.092522 0.1874 0.417 0.38305 0.9427 0.5 0.46563 1.2364 1.3662 0.8724 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F12 compound treatment 0.667 0.63452 1.2849 0.381 0.34705 0.8541 0.632 0.59763 1.5868 2.1511 0.9719 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F13 compound treatment 0.625 0.59252 1.1998 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 0.6011 0.4845 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F14 compound treatment 0.389 0.35652 0.7219 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.5949 0.7204 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F15 compound treatment -0.765 -0.79748 -1.6148 -0.545 -0.57895 -1.4248 -0.545 -0.57937 -1.5384 -2.6431 -0.9987 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F16 compound treatment 0.5 0.46752 0.9467 0.2 0.16605 0.4087 0.357 0.32263 0.8567 1.2771 0.9527 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F17 mock treatment -0.16 -0.19248 -0.3898 -0.1 -0.13395 -0.3296 -0.333 -0.36737 -0.9755 -0.9785 -0.8888 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F18 mock treatment -0.011 -0.043478 -0.088 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.1765 0.352 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F19 compound treatment 0.188 0.15552 0.3149 0.182 0.14805 0.3644 0.231 0.19663 0.5221 0.6936 0.9765 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F20 compound treatment -0.231 -0.26348 -0.5335 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.7631 -0.8596 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F21 compound treatment 0.231 0.19852 0.402 0.25 0.21605 0.5317 0.077 0.042626 0.1132 0.6044 0.894 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F22 compound treatment -0.611 -0.64348 -1.303 -0.154 -0.18795 -0.4625 1.563 1.5286 3.2019 0.8293 0.2378 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F23 compound treatment -0.692 -0.72448 -1.467 -0.538 -0.57195 -1.4076 -0.5 -0.53437 -1.4189 -2.4788 -0.9998 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 F24 compound treatment -1.0 -1.0325 -2.0907 -0.733 -0.76695 -1.8875 -0.5 -0.53437 -1.4189 -3.116 -0.988 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G01 compound treatment -0.125 -0.15748 -0.3189 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.3355 0.458 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G02 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1972 -0.6028 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G03 mock treatment 0.133 0.10052 0.2036 0.571 0.53705 1.3217 -0.167 -0.20137 -0.5347 0.5719 0.3971 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G04 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.5422 -0.8756 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G05 compound treatment -0.25 -0.28248 -0.572 0.091 0.057054 0.1404 0.083 0.048626 0.1291 -0.1746 -0.2896 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G06 compound treatment 0.125 0.092522 0.1874 0.727 0.69305 1.7056 0.5 0.46563 1.2364 1.8067 0.8543 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G07 compound treatment 1.059 1.0265 2.0215 1.462 1.4281 2.8808 0.857 0.82263 2.1843 4.0914 0.9878 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G08 compound treatment -0.077 -0.10948 -0.2217 -0.091 -0.12495 -0.3075 0.125 0.090626 0.2406 -0.1666 -0.371 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G09 compound treatment 0.6 0.56752 1.1492 0.632 0.59805 1.4718 0.643 0.60863 1.616 2.4463 0.9906 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G10 compound treatment 1.2 1.1675 2.1578 -0.231 -0.26495 -0.652 -0.273 -0.30737 -0.8162 0.3981 0.1661 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G11 compound treatment 0.105 0.072522 0.1469 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.2027 0.592 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G12 compound treatment 0.35 0.31752 0.643 1.067 1.0331 2.4633 1.231 1.1966 2.8614 3.4454 0.8996 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G13 compound treatment 0.188 0.15552 0.3149 -0.25 -0.28395 -0.6988 -0.083 -0.11737 -0.3117 -0.4016 -0.4853 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G14 compound treatment -0.368 -0.40048 -0.8109 0.0 -0.033946 -0.0835 -0.429 -0.46337 -1.2304 -1.2268 -0.8312 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G15 compound treatment -0.286 -0.31848 -0.6449 -0.308 -0.34195 -0.8415 0.091 0.056626 0.1504 -0.7714 -0.7204 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G16 compound treatment 0.533 0.50052 1.0135 0.25 0.21605 0.5317 0.75 0.71563 1.9002 1.9892 0.8968 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G17 compound treatment 0.182 0.14952 0.3028 0.273 0.23905 0.5883 0.25 0.21563 0.5725 0.845 0.9658 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G18 compound treatment -0.579 -0.61148 -1.2382 -0.636 -0.66995 -1.6488 -0.308 -0.34237 -0.9091 -2.1917 -0.9726 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G19 mock treatment 0.5 0.46752 0.9467 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.9005 0.8648 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G20 mock treatment -0.154 -0.18648 -0.3776 -0.462 -0.49595 -1.2205 -0.267 -0.30137 -0.8002 -1.3847 -0.9185 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G21 compound treatment 0.467 0.43452 0.8799 0.231 0.19705 0.485 0.385 0.35063 0.931 1.3255 0.9677 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G22 compound treatment 0.688 0.65552 1.3274 -0.083 -0.11695 -0.2878 -0.091 -0.12537 -0.3329 0.408 0.2918 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G23 compound treatment 0.526 0.49352 0.9993 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.7801 0.7111 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 G24 compound treatment 0.105 0.072522 0.1469 0.722 0.68805 1.6933 0.429 0.39463 1.0478 1.6674 0.8351 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H01 compound treatment 0.556 0.52352 1.0601 0.143 0.10905 0.2684 0.154 0.11963 0.3176 0.9504 0.8346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H02 compound treatment 0.111 0.078522 0.159 -0.167 -0.20095 -0.4945 -0.222 -0.25637 -0.6807 -0.5867 -0.6852 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H03 mock treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.6007 -0.8752 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H04 mock treatment -0.143 -0.17548 -0.3553 -0.25 -0.28395 -0.6988 -0.182 -0.21637 -0.5745 -0.9403 -0.9675 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H05 compound treatment 0.222 0.18952 0.3838 0.273 0.23905 0.5883 0.182 0.14763 0.392 0.7875 0.9791 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H06 compound treatment -0.167 -0.19948 -0.4039 0.4 0.36605 0.9009 0.0 -0.034374 -0.0913 0.2342 0.2362 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H07 compound treatment 0.556 0.52352 1.0601 0.738 0.70405 1.7327 0.462 0.42763 1.1355 2.268 0.9746 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H08 compound treatment 0.059 0.026522 0.0537 0.462 0.42805 1.0535 0.143 0.10863 0.2884 0.8057 0.7368 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H09 compound treatment -0.087 -0.11948 -0.2419 -0.217 -0.25095 -0.6176 0.133 0.098626 0.2619 -0.3451 -0.4839 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H10 compound treatment -0.053 -0.085478 -0.1731 -0.174 -0.20795 -0.5118 -0.1 -0.13437 -0.3568 -0.6014 -0.9289 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H11 compound treatment 0.222 0.18952 0.3838 -0.062 -0.095946 -0.2361 -0.136 -0.17037 -0.4524 -0.1759 -0.2756 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H12 compound treatment 0.381 0.34852 0.7057 0.357 0.32305 0.795 0.571 0.53663 1.4249 1.6891 0.9501 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H13 compound treatment -0.35 -0.38248 -0.7745 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.6876 -0.8117 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H14 compound treatment 0.105 0.072522 0.1469 -0.077 -0.11095 -0.273 -0.105 -0.13937 -0.3701 -0.2865 -0.5935 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H15 compound treatment 0.053 0.020522 0.0416 0.214 0.18005 0.4431 0.417 0.38263 1.016 0.8664 0.7811 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H16 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1555 0.5727 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H17 compound treatment -0.684 -0.71648 -1.4508 -0.667 -0.70095 -1.7251 -0.818 -0.85237 -2.2633 -3.1403 -0.9831 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H18 compound treatment 0.75 0.71752 1.4529 0.294 0.26005 0.64 0.077 0.042626 0.1132 1.2737 0.8002 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H19 mock treatment 0.059 0.026522 0.0537 0.108 0.074054 0.1822 0.0 -0.034374 -0.0913 0.0835 0.3963 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H20 mock treatment 0.235 0.20252 0.4101 -0.143 -0.17695 -0.4355 -0.143 -0.17737 -0.471 -0.2866 -0.3764 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H21 compound treatment -0.15 -0.18248 -0.3695 -0.067 -0.10095 -0.2484 -0.231 -0.26537 -0.7046 -0.7636 -0.9161 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H22 compound treatment 0.762 0.72952 1.4772 -0.542 -0.57595 -1.4174 0.526 0.49163 1.3054 0.7882 0.3246 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H23 compound treatment 2.783 2.7505 3.0341 1.412 1.3781 2.8349 1.611 1.5766 3.2445 5.2617 0.9985 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 H24 compound treatment 0.409 0.37652 0.7624 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 0.5282 0.6557 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I01 compound treatment 0.133 0.10052 0.2036 -0.091 -0.12495 -0.3075 -0.071 -0.10537 -0.2798 -0.2216 -0.4786 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I02 compound treatment 0.583 0.55052 1.1148 0.429 0.39505 0.9722 0.316 0.28163 0.7478 1.6367 0.9875 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I03 compound treatment -0.269 -0.30148 -0.6105 -0.167 -0.20095 -0.4945 0.583 0.54863 1.4567 0.2031 0.1227 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I04 compound treatment 0.211 0.17852 0.3615 -0.333 -0.36695 -0.9031 0.25 0.21563 0.5725 0.0179 0.0158 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I05 mock treatment 0.029 -0.0034775 -0.007 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.2503 0.7224 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I06 mock treatment 4.686 4.6535 3.4866 -0.091 -0.12495 -0.3075 -0.231 -0.26537 -0.7046 1.4287 0.4001 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I07 compound treatment 0.9 0.86752 1.7567 0.615 0.58105 1.43 0.923 0.88863 2.3595 3.2021 0.979 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I08 compound treatment 0.643 0.61052 1.2363 0.636 0.60205 1.4817 0.933 0.89863 2.3861 2.9468 0.9603 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I09 compound treatment 0.133 0.10052 0.2036 0.417 0.38305 0.9427 0.375 0.34063 0.9044 1.184 0.8955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I10 compound treatment 0.5 0.46752 0.9467 0.429 0.39505 0.9722 0.692 0.65763 1.7462 2.116 0.9569 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I11 compound treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.3873 0.5785 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I12 compound treatment 0.563 0.53052 1.0743 0.6 0.56605 1.3931 0.643 0.60863 1.616 2.3576 0.9869 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I13 compound treatment 0.118 0.085522 0.1732 0.176 0.14205 0.3496 -0.071 -0.10537 -0.2798 0.1403 0.2922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I14 compound treatment 0.15 0.11752 0.238 -0.167 -0.20095 -0.4945 0.143 0.10863 0.2884 0.0184 0.0297 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I15 compound treatment 0.063 0.030522 0.0618 0.538 0.50405 1.2405 0.353 0.31863 0.846 1.2403 0.8254 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I16 compound treatment -0.048 -0.080478 -0.163 0.091 0.057054 0.1404 0.417 0.38263 1.016 0.5735 0.5523 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I17 compound treatment 0.205 0.17252 0.3493 -0.1 -0.13395 -0.3296 0.214 0.17963 0.477 0.2867 0.4236 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I18 compound treatment 0.55 0.51752 1.0479 0.7 0.66605 1.6392 0.538 0.50363 1.3372 2.3235 0.9842 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I19 compound treatment -0.294 -0.32648 -0.6611 0.455 0.42105 1.0362 0.333 0.29863 0.7929 0.6744 0.461 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I20 compound treatment 0.733 0.70052 1.4185 0.9 0.86605 2.1314 0.75 0.71563 1.9002 3.1466 0.9869 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I21 mock treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.281 -0.8067 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I22 mock treatment 0.0 -0.032478 -0.0658 -0.231 -0.26495 -0.652 0.077 0.042626 0.1132 -0.3491 -0.5249 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I23 compound treatment 0.154 0.12152 0.2461 0.032 -0.0019463 -0.0048 0.583 0.54863 1.4567 0.9804 0.6636 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 I24 compound treatment 0.273 0.24052 0.487 0.154 0.12005 0.2955 0.455 0.42063 1.1169 1.0966 0.8747 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J01 compound treatment -0.118 -0.15048 -0.3047 -0.25 -0.28395 -0.6988 -0.5 -0.53437 -1.4189 -1.3986 -0.8683 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J02 compound treatment 0.5 0.46752 0.9467 0.273 0.23905 0.5883 0.273 0.23863 0.6336 1.2521 0.9766 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J03 compound treatment 0.235 0.20252 0.4101 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.133 -0.2176 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J04 compound treatment 0.667 0.63452 1.2849 0.3 0.26605 0.6548 0.167 0.13263 0.3522 1.3232 0.8913 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J05 mock treatment 0.05 0.017522 0.0355 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.2997 -0.6248 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J06 mock treatment -0.395 -0.42748 -0.8656 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.7187 -0.7825 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J07 compound treatment 0.688 0.65552 1.3274 0.692 0.65805 1.6195 2.0 1.9656 3.5441 3.7476 0.9104 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J08 compound treatment 1.0 0.96752 1.9592 0.8 0.76605 1.8853 0.714 0.67963 1.8046 3.2615 0.9994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J09 compound treatment 0.077 0.044522 0.0902 0.077 0.043054 0.106 -0.187 -0.22137 -0.5878 -0.2261 -0.3744 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J10 compound treatment -0.4 -0.43248 -0.8757 0.308 0.27405 0.6745 0.25 0.21563 0.5725 0.2143 0.1722 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J11 compound treatment 0.077 0.044522 0.0902 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.2936 -0.4088 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J12 compound treatment 0.188 0.15552 0.3149 0.6 0.56605 1.3931 0.429 0.39463 1.0478 1.5911 0.8982 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J13 compound treatment 0.444 0.41152 0.8333 0.273 0.23905 0.5883 0.071 0.036626 0.0973 0.8769 0.8558 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J14 compound treatment 0.2 0.16752 0.3392 0.231 0.19705 0.485 -0.25 -0.28437 -0.7551 0.0399 0.0416 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J15 compound treatment 0.4 0.36752 0.7442 0.273 0.23905 0.5883 0.154 0.11963 0.3176 0.9527 0.9523 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J16 compound treatment 0.105 0.072522 0.1469 0.667 0.63305 1.558 0.25 0.21563 0.5725 1.3148 0.7891 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J17 compound treatment -0.079 -0.11148 -0.2257 -0.333 -0.36695 -0.9031 -0.077 -0.11137 -0.2957 -0.8225 -0.8421 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J18 compound treatment 0.179 0.14652 0.2967 0.636 0.60205 1.4817 0.786 0.75163 1.9957 2.179 0.8705 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J19 compound treatment 0.8 0.76752 1.5542 0.636 0.60205 1.4817 0.692 0.65763 1.7462 2.7609 0.9976 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J20 compound treatment 0.143 0.11052 0.2238 -0.333 -0.36695 -0.9031 -0.118 -0.15237 -0.4046 -0.6258 -0.6168 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J21 mock treatment 0.2 0.16752 0.3392 0.083 0.049054 0.1207 0.6 0.56563 1.5019 1.1327 0.7334 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J22 mock treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.133 0.098626 0.2619 0.1659 0.582 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J23 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 -0.071 -0.10537 -0.2798 -0.4666 -0.8567 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 J24 compound treatment 0.375 0.34252 0.6936 0.2 0.16605 0.4087 0.357 0.32263 0.8567 1.131 0.9621 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K01 compound treatment 0.267 0.23452 0.4749 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.3393 -0.3596 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K02 compound treatment -0.2 -0.23248 -0.4708 -0.417 -0.45095 -1.1098 -0.308 -0.34237 -0.9091 -1.4374 -0.952 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K03 compound treatment -0.471 -0.50348 -1.0195 -0.308 -0.34195 -0.8415 0.0 -0.034374 -0.0913 -1.1272 -0.8506 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K04 compound treatment 0.375 0.34252 0.6936 0.333 0.29905 0.736 0.25 0.21563 0.5725 1.1559 0.9947 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K05 compound treatment 0.208 0.17552 0.3554 0.273 0.23905 0.5883 0.077 0.042626 0.1132 0.6102 0.876 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K06 compound treatment -0.125 -0.15748 -0.3189 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.1557 -0.4324 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K07 mock treatment 0.25 0.21752 0.4405 -0.071 -0.10495 -0.2583 -0.25 -0.28437 -0.7551 -0.3308 -0.3629 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K08 mock treatment 0.045 0.012522 0.0254 -0.643 -0.67695 -1.666 -0.562 -0.59637 -1.5835 -1.8615 -0.8098 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K09 compound treatment 0.333 0.30052 0.6085 -0.2 -0.23395 -0.5758 0.214 0.17963 0.477 0.2943 0.3053 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K10 compound treatment 0.381 0.34852 0.7057 -0.067 -0.10095 -0.2484 -0.167 -0.20137 -0.5347 -0.0447 -0.0486 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K11 compound treatment -0.55 -0.58248 -1.1795 0.429 0.39505 0.9722 0.077 0.042626 0.1132 -0.0543 -0.0354 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K12 compound treatment 0.0 -0.032478 -0.0658 0.438 0.40405 0.9944 0.071 0.036626 0.0973 0.5923 0.5915 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K13 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.3975 -0.7317 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K14 compound treatment -0.474 -0.50648 -1.0256 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.9721 -0.8248 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K15 mock treatment 0.067 0.034522 0.0699 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 -0.0708 -0.1923 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K16 mock treatment 0.357 0.32452 0.6571 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.535 0.7819 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K17 compound treatment 0.048 0.015522 0.0314 0.25 0.21605 0.5317 0.063 0.028626 0.076 0.369 0.6859 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K18 compound treatment 0.056 0.023522 0.0476 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 0.0218 0.1659 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K19 compound treatment 0.625 0.59252 1.1998 0.583 0.54905 1.3512 0.8 0.76563 2.0329 2.6466 0.973 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K20 compound treatment 0.214 0.18152 0.3676 0.545 0.51105 1.2577 0.077 0.042626 0.1132 1.0037 0.7632 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K21 compound treatment 0.154 0.12152 0.2461 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.3964 0.6684 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K22 compound treatment -0.312 -0.34448 -0.6975 -0.067 -0.10095 -0.2484 -0.125 -0.15937 -0.4232 -0.7905 -0.9269 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K23 mock treatment 0.0 -0.032478 -0.0658 -0.062 -0.095946 -0.2361 -0.067 -0.10137 -0.2692 -0.3297 -0.9056 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 K24 mock treatment -0.25 -0.28248 -0.572 -0.385 -0.41895 -1.031 -0.214 -0.24837 -0.6595 -1.3063 -0.9669 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L01 compound treatment 0.286 0.25352 0.5134 -0.154 -0.18795 -0.4625 -0.25 -0.28437 -0.7551 -0.4066 -0.3973 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L02 compound treatment -0.048 -0.080478 -0.163 0.5 0.46605 1.147 -0.154 -0.18837 -0.5002 0.2793 0.2214 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L03 compound treatment -0.222 -0.25448 -0.5153 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.2712 -0.5043 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L04 compound treatment 1.125 1.0925 2.0873 1.538 1.5041 2.9474 1.25 1.2156 2.8834 4.5715 0.9892 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L05 compound treatment 0.042 0.0095225 0.0193 1.083 1.0491 2.483 0.0 -0.034374 -0.0913 1.392 0.5602 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L06 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 -0.4813 -0.5194 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L07 mock treatment 3.688 3.6555 3.2896 2.258 2.2241 3.4364 -0.187 -0.22137 -0.5878 3.5438 0.7393 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L08 mock treatment -0.318 -0.35048 -0.7097 -0.143 -0.17695 -0.4355 -0.412 -0.44637 -1.1852 -1.3455 -0.9289 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L09 compound treatment -0.182 -0.21448 -0.4343 -0.062 -0.095946 -0.2361 -0.12 -0.15437 -0.4099 -0.6237 -0.9713 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L10 compound treatment 0.12 0.087522 0.1772 0.207 0.17305 0.4259 0.0 -0.034374 -0.0913 0.2955 0.6284 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L11 compound treatment 0.435 0.40252 0.8151 0.579 0.54505 1.3414 0.313 0.27863 0.7398 1.6722 0.9637 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L12 compound treatment 0.304 0.27152 0.5498 -0.235 -0.26895 -0.6619 0.067 0.032626 0.0866 -0.0147 -0.017 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L13 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.3474 -0.8907 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L14 compound treatment -0.2 -0.23248 -0.4708 -0.1 -0.13395 -0.3296 -0.1 -0.13437 -0.3568 -0.6681 -0.9877 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L15 mock treatment -1.0 -1.0325 -2.0907 -0.5 -0.53395 -1.3141 -0.333 -0.36737 -0.9755 -2.5289 -0.9525 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L16 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.182 0.14763 0.392 0.0307 0.0637 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L17 compound treatment 0.25 0.21752 0.4405 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.668 0.9949 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L18 compound treatment 0.036 0.0035225 0.0071 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.6094 -0.7474 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L19 compound treatment 0.125 0.092522 0.1874 -0.2 -0.23395 -0.5758 1.25 1.2156 2.8834 1.4405 0.4889 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L20 compound treatment -0.176 -0.20848 -0.4222 0.636 0.60205 1.4817 0.5 0.46563 1.2364 1.3255 0.671 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.2477 -0.8277 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L22 compound treatment 0.167 0.13452 0.2724 0.529 0.49505 1.2183 0.714 0.67963 1.8046 1.9026 0.867 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L23 mock treatment 0.158 0.12552 0.2542 -0.333 -0.36695 -0.9031 -0.308 -0.34237 -0.9091 -0.8995 -0.6886 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 L24 mock treatment 0.063 0.030522 0.0618 -0.143 -0.17695 -0.4355 0.667 0.63263 1.6798 0.7541 0.4343 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M01 compound treatment -0.818 -0.85048 -1.7222 -0.286 -0.31995 -0.7874 0.0 -0.034374 -0.0913 -1.5016 -0.7921 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M02 compound treatment 0.353 0.32052 0.649 -0.333 -0.36695 -0.9031 -0.286 -0.32037 -0.8507 -0.6378 -0.4555 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M03 compound treatment 0.188 0.15552 0.3149 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.1988 0.569 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M04 compound treatment 0.0 -0.032478 -0.0658 0.455 0.42105 1.0362 0.462 0.42763 1.1355 1.2159 0.7902 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M05 compound treatment 0.574 0.54152 1.0965 0.1 0.066054 0.1626 0.308 0.27363 0.7265 1.1464 0.865 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M06 compound treatment -0.227 -0.25948 -0.5254 0.273 0.23905 0.5883 0.333 0.29863 0.7929 0.4941 0.4418 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M07 compound treatment 0.375 0.34252 0.6936 0.3 0.26605 0.6548 0.286 0.25163 0.6681 1.1642 0.9997 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M08 compound treatment 0.333 0.30052 0.6085 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.6383 0.7498 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M09 mock treatment -0.357 -0.38948 -0.7887 0.3 0.26605 0.6548 -0.077 -0.11137 -0.2957 -0.248 -0.2325 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M10 mock treatment 0.133 0.10052 0.2036 -0.364 -0.39795 -0.9794 -0.437 -0.47137 -1.2516 -1.1705 -0.7306 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M11 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.462 0.42763 1.1355 0.828 0.6933 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M12 compound treatment -0.385 -0.41748 -0.8454 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.4597 -0.5334 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M13 mock treatment 0.524 0.49152 0.9953 0.647 0.61305 1.5088 0.0 -0.034374 -0.0913 1.393 0.7697 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M14 mock treatment 0.0 -0.032478 -0.0658 0.1 0.066054 0.1626 0.188 0.15363 0.4079 0.2914 0.6563 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M15 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.0113 0.0322 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M16 compound treatment 0.053 0.020522 0.0416 0.3 0.26605 0.6548 0.308 0.27363 0.7265 0.8215 0.8392 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M17 compound treatment 0.72 0.68752 1.3922 0.4 0.36605 0.9009 0.538 0.50363 1.3372 2.096 0.9839 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M18 compound treatment 0.333 0.30052 0.6085 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.6362 0.8825 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M19 compound treatment 1.375 1.3425 2.3062 0.727 0.69305 1.7056 0.846 0.81163 2.1551 3.5604 0.9924 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M20 compound treatment -1.133 -1.1655 -2.36 -0.875 -0.90895 -2.237 -1.417 -1.4514 -3.8538 -4.879 -0.9676 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M21 compound treatment -0.231 -0.26348 -0.5335 -0.091 -0.12495 -0.3075 -0.231 -0.26537 -0.7046 -0.8924 -0.9536 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M22 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.467 0.43263 1.1487 0.8356 0.6924 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M23 compound treatment -0.364 -0.39648 -0.8028 -0.273 -0.30695 -0.7554 0.0 -0.034374 -0.0913 -0.9523 -0.861 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 M24 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 0.583 0.54863 1.4567 1.0471 0.687 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N01 compound treatment 0.25 0.21752 0.4405 0.063 0.029054 0.0715 0.188 0.15363 0.4079 0.5311 0.8785 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N02 compound treatment -0.4 -0.43248 -0.8757 0.067 0.033054 0.0813 -0.167 -0.20137 -0.5347 -0.7673 -0.7455 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N03 compound treatment 0.0 -0.032478 -0.0658 0.643 0.60905 1.4989 0.0 -0.034374 -0.0913 0.7747 0.5154 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N04 compound treatment -0.556 -0.58848 -1.1916 -0.25 -0.28395 -0.6988 -0.615 -0.64937 -1.7242 -2.0869 -0.9446 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N05 compound treatment 0.179 0.14652 0.2967 0.182 0.14805 0.3644 0.25 0.21563 0.5725 0.7122 0.9616 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N06 compound treatment 0.192 0.15952 0.323 0.364 0.33005 0.8123 0.6 0.56563 1.5019 1.5226 0.8762 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N07 compound treatment 2.2 2.1675 2.803 1.417 1.3831 2.8396 2.0 1.9656 3.5441 5.3039 0.9939 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N08 compound treatment 0.357 0.32452 0.6571 0.091 0.057054 0.1404 0.143 0.10863 0.2884 0.627 0.8574 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N09 mock treatment -0.077 -0.10948 -0.2217 -0.083 -0.11695 -0.2878 0.067 0.032626 0.0866 -0.2441 -0.6537 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N10 mock treatment -0.133 -0.16548 -0.3351 0.345 0.31105 0.7655 0.0 -0.034374 -0.0913 0.1958 0.2329 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N11 compound treatment 0.4 0.36752 0.7442 0.846 0.81205 1.9985 0.643 0.60863 1.616 2.5165 0.9405 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N12 compound treatment 0.125 0.092522 0.1874 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 0.3866 0.6335 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N13 mock treatment -0.118 -0.15048 -0.3047 0.125 0.091054 0.2241 0.0 -0.034374 -0.0913 -0.0992 -0.2551 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N14 mock treatment -0.062 -0.094478 -0.1913 0.357 0.32305 0.795 -0.071 -0.10537 -0.2798 0.187 0.2164 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N15 compound treatment 0.706 0.67352 1.3638 0.5 0.46605 1.147 0.615 0.58063 1.5417 2.3397 0.9929 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N16 compound treatment 0.0 -0.032478 -0.0658 0.273 0.23905 0.5883 -0.214 -0.24837 -0.6595 -0.0791 -0.0892 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N17 compound treatment 0.455 0.42252 0.8556 0.727 0.69305 1.7056 0.462 0.42763 1.1355 2.1343 0.9612 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N18 compound treatment -0.278 -0.31048 -0.6287 0.0 -0.033946 -0.0835 -0.267 -0.30137 -0.8002 -0.8732 -0.8552 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N19 compound treatment 0.375 0.34252 0.6936 0.571 0.53705 1.3217 0.071 0.036626 0.0973 1.2197 0.8154 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N20 compound treatment 0.2 0.16752 0.3392 0.3 0.26605 0.6548 0.154 0.11963 0.3176 0.7573 0.9431 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N21 compound treatment -0.231 -0.26348 -0.5335 0.071 0.037054 0.0912 -0.143 -0.17737 -0.471 -0.5273 -0.7349 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N22 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.176 -0.21037 -0.5586 -0.4777 -0.8036 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N23 compound treatment -0.214 -0.24648 -0.4991 -0.25 -0.28395 -0.6988 -0.214 -0.24837 -0.6595 -1.0724 -0.9904 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 N24 compound treatment -1.0 -1.0325 -2.0907 0.067 0.033054 0.0813 -0.643 -0.67737 -1.7986 -2.1985 -0.7968 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O01 compound treatment 1.722 1.6895 2.5484 0.545 0.51105 1.2577 0.833 0.79863 2.1205 3.4218 0.965 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O02 compound treatment 0.421 0.38852 0.7867 0.364 0.33005 0.8123 0.636 0.60163 1.5975 1.8455 0.9429 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O03 compound treatment 0.235 0.20252 0.4101 0.636 0.60205 1.4817 0.727 0.69263 1.8391 2.154 0.8986 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O04 compound treatment 0.688 0.65552 1.3274 0.273 0.23905 0.5883 0.615 0.58063 1.5417 1.9961 0.9426 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O05 compound treatment 0.048 0.015522 0.0314 -0.091 -0.12495 -0.3075 -0.5 -0.53437 -1.4189 -0.9786 -0.6739 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O06 compound treatment 0.135 0.10252 0.2076 -0.053 -0.086946 -0.214 -0.214 -0.24837 -0.6595 -0.3844 -0.5312 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O07 compound treatment 0.0 -0.032478 -0.0658 0.417 0.38305 0.9427 0.0 -0.034374 -0.0913 0.4536 0.4778 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O08 compound treatment -0.214 -0.24648 -0.4991 1.273 1.2391 2.6976 0.154 0.11963 0.3176 1.4527 0.526 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O09 compound treatment -0.077 -0.10948 -0.2217 -0.231 -0.26495 -0.652 -0.167 -0.20137 -0.5347 -0.8132 -0.9326 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O10 compound treatment 0.706 0.67352 1.3638 -0.059 -0.092946 -0.2287 2.308 2.2736 3.7357 2.8122 0.706 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O11 mock treatment -0.333 -0.36548 -0.7401 -0.263 -0.29695 -0.7308 -0.154 -0.18837 -0.5002 -1.138 -0.986 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O12 mock treatment -0.067 -0.099478 -0.2014 -0.154 -0.18795 -0.4625 -0.077 -0.11137 -0.2957 -0.5541 -0.9475 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O13 compound treatment 0.176 0.14352 0.2906 0.154 0.12005 0.2955 0.154 0.11963 0.3176 0.5218 0.9992 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O14 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.2064 0.6111 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O15 compound treatment 0.294 0.26152 0.5296 0.167 0.13305 0.3275 0.333 0.29863 0.7929 0.9526 0.9449 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O16 compound treatment 0.5 0.46752 0.9467 0.091 0.057054 0.1404 0.583 0.54863 1.4567 1.4687 0.8426 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O17 compound treatment 0.786 0.75352 1.5258 0.545 0.51105 1.2577 0.385 0.35063 0.931 2.1446 0.9812 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O18 compound treatment -0.29 -0.32248 -0.653 0.5 0.46605 1.147 -0.214 -0.24837 -0.6595 -0.0956 -0.0648 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O19 compound treatment 0.846 0.81352 1.6473 0.333 0.29905 0.736 0.786 0.75163 1.9957 2.5283 0.9397 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O20 compound treatment -0.75 -0.78248 -1.5845 -0.636 -0.66995 -1.6488 -0.615 -0.64937 -1.7242 -2.8622 -0.9994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O21 compound treatment -0.533 -0.56548 -1.1451 -0.154 -0.18795 -0.4625 -0.167 -0.20137 -0.5347 -1.2369 -0.9191 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O22 compound treatment 0.588 0.55552 1.1249 0.0 -0.033946 -0.0835 1.231 1.1966 2.8614 2.2533 0.7326 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O23 compound treatment 0.684 0.65152 1.3193 0.385 0.35105 0.864 0.917 0.88263 2.3436 2.6136 0.9252 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 O24 compound treatment -0.333 -0.36548 -0.7401 0.462 0.42805 1.0535 0.154 0.11963 0.3176 0.3643 0.2747 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P01 compound treatment 1.0 0.96752 1.9592 0.071 0.037054 0.0912 0.8 0.76563 2.0329 2.3575 0.8346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P02 compound treatment 0.333 0.30052 0.6085 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 0.1083 0.1552 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P03 compound treatment 0.0 -0.032478 -0.0658 -0.5 -0.53395 -1.3141 -0.417 -0.45137 -1.1985 -1.4886 -0.8364 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P04 compound treatment 0.412 0.37952 0.7685 0.462 0.42805 1.0535 0.417 0.38263 1.016 1.6385 0.9912 1506 ACon1_000622 OCc1cc(=O)c(O)co1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P05 compound treatment -0.259 -0.29148 -0.5902 0.273 0.23905 0.5883 0.167 0.13263 0.3522 0.2022 0.2235 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P06 compound treatment 0.207 0.17452 0.3534 0.083 0.049054 0.1207 0.333 0.29863 0.7929 0.7315 0.8346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P07 compound treatment 0.538 0.50552 1.0236 0.619 0.58505 1.4398 0.81 0.77563 2.0595 2.6113 0.9624 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P08 compound treatment 0.643 0.61052 1.2363 0.455 0.42105 1.0362 0.417 0.38263 1.016 1.8986 0.9959 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P09 compound treatment -0.267 -0.29948 -0.6064 -0.2 -0.23395 -0.5758 0.071 0.036626 0.0973 -0.6264 -0.7441 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P10 compound treatment -0.056 -0.088478 -0.1792 0.286 0.25205 0.6203 0.529 0.49463 1.3134 1.013 0.6922 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P11 mock treatment -0.176 -0.20848 -0.4222 -0.429 -0.46295 -1.1393 -0.214 -0.24837 -0.6595 -1.2823 -0.9275 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P12 mock treatment 0.5 0.46752 0.9467 -0.143 -0.17695 -0.4355 -0.267 -0.30137 -0.8002 -0.1669 -0.127 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P13 compound treatment 0.429 0.39652 0.8029 0.143 0.10905 0.2684 0.1 0.065626 0.1743 0.7191 0.832 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P14 compound treatment 0.067 0.034522 0.0699 -0.133 -0.16695 -0.4109 0.0 -0.034374 -0.0913 -0.2495 -0.5849 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P15 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.2784 -0.7967 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P16 compound treatment -0.437 -0.46948 -0.9507 0.625 0.59105 1.4546 -0.333 -0.36737 -0.9755 -0.2722 -0.1366 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P17 compound treatment 0.04 0.0075225 0.0152 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.0474 0.2743 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P18 compound treatment 0.217 0.18452 0.3736 0.083 0.049054 0.1207 -0.167 -0.20137 -0.5347 -0.0233 -0.0351 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P19 compound treatment 0.5 0.46752 0.9467 -0.087 -0.12095 -0.2977 0.111 0.076626 0.2035 0.4922 0.4859 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P20 compound treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0947 -0.3642 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P21 compound treatment 0.125 0.092522 0.1874 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.2261 0.6252 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P22 compound treatment 0.833 0.80052 1.621 0.933 0.89905 2.2126 0.867 0.83263 2.2108 3.4898 0.9906 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P23 compound treatment -1.0 -1.0325 -2.0907 -0.429 -0.46295 -1.1393 -0.769 -0.80337 -2.1332 -3.0964 -0.9686 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2291 P24 compound treatment -0.435 -0.46748 -0.9466 0.286 0.25205 0.6203 0.143 0.10863 0.2884 -0.0219 -0.0187 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A01 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 -0.6894 -0.7374 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A02 compound treatment -0.706 -0.73848 -1.4954 -0.6 -0.63395 -1.5602 -0.437 -0.47137 -1.2516 -2.4867 -0.9957 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A03 compound treatment 0.375 0.34252 0.6936 0.273 0.23905 0.5883 0.714 0.67963 1.8046 1.782 0.8818 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A04 compound treatment -0.111 -0.14348 -0.2905 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3867 -0.9144 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A05 compound treatment 0.49 0.45752 0.9265 0.091 0.057054 0.1404 -0.077 -0.11137 -0.2957 0.4452 0.4531 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A06 compound treatment 0.2 0.16752 0.3392 0.273 0.23905 0.5883 0.077 0.042626 0.1132 0.6009 0.8727 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A07 compound treatment -0.235 -0.26748 -0.5416 -0.364 -0.39795 -0.9794 -0.467 -0.50137 -1.3313 -1.6468 -0.9468 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A08 compound treatment 0.286 0.25352 0.5134 0.333 0.29905 0.736 0.462 0.42763 1.1355 1.3769 0.9514 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A09 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.7022 -0.8277 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A10 compound treatment 0.333 0.30052 0.6085 0.308 0.27405 0.6745 0.25 0.21563 0.5725 1.0713 0.9977 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A11 compound treatment -0.083 -0.11548 -0.2338 0.2 0.16605 0.4087 0.846 0.81163 2.1551 1.3452 0.6098 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A12 compound treatment 0.083 0.050522 0.1023 0.231 0.19705 0.485 1.0 0.96563 2.564 1.8194 0.6967 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A13 mock treatment 0.0 -0.032478 -0.0658 -0.267 -0.30095 -0.7406 0.308 0.27363 0.7265 -0.0461 -0.0444 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A14 mock treatment -0.529 -0.56148 -1.137 0.0 -0.033946 -0.0835 -0.125 -0.15937 -0.4232 -0.949 -0.7804 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A15 compound treatment 0.333 0.30052 0.6085 0.1 0.066054 0.1626 0.214 0.17963 0.477 0.7206 0.912 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A16 compound treatment 1.294 1.2615 2.2401 0.8 0.76605 1.8853 0.462 0.42763 1.1355 3.0373 0.9672 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A17 compound treatment 0.702 0.66952 1.3557 0.4 0.36605 0.9009 0.357 0.32263 0.8567 1.7974 0.9772 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A18 compound treatment -0.269 -0.30148 -0.6105 -0.455 -0.48895 -1.2033 -0.714 -0.74837 -1.9871 -2.1945 -0.9136 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A19 compound treatment 0.286 0.25352 0.5134 -0.182 -0.21595 -0.5315 0.071 0.036626 0.0973 0.0457 0.0613 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A20 compound treatment 0.375 0.34252 0.6936 0.1 0.066054 0.1626 0.231 0.19663 0.5221 0.7957 0.9009 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A21 compound treatment 0.0 -0.032478 -0.0658 0.4 0.36605 0.9009 0.0 -0.034374 -0.0913 0.4295 0.473 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A22 compound treatment -0.19 -0.22248 -0.4505 0.333 0.29905 0.736 0.286 0.25163 0.6681 0.5506 0.5045 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A23 compound treatment 0.538 0.50552 1.0236 0.4 0.36605 0.9009 0.846 0.81163 2.1551 2.3553 0.9236 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 A24 compound treatment 0.462 0.42952 0.8698 1.5 1.4661 2.9146 1.167 1.1326 2.7849 3.7927 0.9197 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B01 compound treatment 0.211 0.17852 0.3615 0.308 0.27405 0.6745 0.167 0.13263 0.3522 0.8014 0.9514 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B02 compound treatment 0.667 0.63452 1.2849 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 1.1131 0.7529 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B03 compound treatment -0.167 -0.19948 -0.4039 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.2161 -0.5052 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B04 compound treatment 0.171 0.13852 0.2805 1.083 1.0491 2.483 0.462 0.42763 1.1355 2.2511 0.8202 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B05 compound treatment 0.158 0.12552 0.2542 0.455 0.42105 1.0362 0.462 0.42763 1.1355 1.4006 0.8989 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B06 compound treatment -0.424 -0.45648 -0.9243 0.375 0.34105 0.8393 -0.267 -0.30137 -0.8002 -0.5111 -0.3446 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B07 compound treatment 0.5 0.46752 0.9467 0.462 0.42805 1.0535 0.214 0.17963 0.477 1.4302 0.957 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B08 compound treatment 0.188 0.15552 0.3149 0.059 0.025054 0.0617 0.25 0.21563 0.5725 0.548 0.8349 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B09 compound treatment 0.154 0.12152 0.2461 -0.071 -0.10495 -0.2583 0.083 0.048626 0.1291 0.0675 0.1779 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B10 compound treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.5916 -0.8401 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B11 compound treatment -0.077 -0.10948 -0.2217 -0.083 -0.11695 -0.2878 -0.286 -0.32037 -0.8507 -0.7853 -0.849 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B12 compound treatment 0.333 0.30052 0.6085 0.077 0.043054 0.106 0.538 0.50363 1.3372 1.1846 0.8042 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B13 mock treatment -0.176 -0.20848 -0.4222 -0.154 -0.18795 -0.4625 -0.083 -0.11737 -0.3117 -0.6907 -0.9875 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B14 mock treatment -0.067 -0.099478 -0.2014 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.3 0.3563 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B15 compound treatment -1.25 -1.2825 -2.5969 -1.083 -1.1169 -2.7489 -0.917 -0.95137 -2.5261 -4.5448 -0.9994 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B16 compound treatment 2.08 2.0475 2.7458 1.0 0.96605 2.3775 1.133 1.0986 2.7425 4.5413 0.9978 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B17 compound treatment 1.212 1.1795 2.1686 0.8 0.76605 1.8853 0.733 0.69863 1.855 3.4115 0.9974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B18 compound treatment -0.106 -0.13848 -0.2804 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 -0.3655 -0.9194 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B19 compound treatment 0.643 0.61052 1.2363 0.636 0.60205 1.4817 0.571 0.53663 1.4249 2.3919 0.9971 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B20 compound treatment 0.143 0.11052 0.2238 0.682 0.64805 1.5949 0.231 0.19663 0.5221 1.3514 0.7982 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B21 compound treatment -0.385 -0.41748 -0.8454 -0.417 -0.45095 -1.1098 -0.462 -0.49637 -1.318 -1.8898 -0.9846 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B22 compound treatment 0.133 0.10052 0.2036 0.417 0.38305 0.9427 1.438 1.4036 3.0836 2.4421 0.7559 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B23 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.4 0.36563 0.9708 0.8295 0.7481 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 B24 compound treatment 0.063 0.030522 0.0618 0.357 0.32305 0.795 1.077 1.0426 2.6699 2.0362 0.7307 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C01 compound treatment 0.938 0.90552 1.8336 0.462 0.42805 1.0535 0.417 0.38263 1.016 2.2534 0.9605 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C02 compound treatment 0.529 0.49652 1.0054 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.4796 0.4734 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C03 compound treatment -0.294 -0.32648 -0.6611 -0.545 -0.57895 -1.4248 -0.727 -0.76137 -2.0216 -2.3715 -0.9263 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C04 compound treatment 0.267 0.23452 0.4749 1.0 0.96605 2.3775 0.7 0.66563 1.7674 2.6672 0.889 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C05 compound treatment 0.308 0.27552 0.5579 0.091 0.057054 0.1404 0.25 0.21563 0.5725 0.7337 0.904 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C06 compound treatment -0.429 -0.46148 -0.9345 0.286 0.25205 0.6203 0.308 0.27363 0.7265 0.2381 0.1782 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C07 compound treatment 0.308 0.27552 0.5579 0.231 0.19705 0.485 0.214 0.17963 0.477 0.8775 0.9974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C08 compound treatment 0.077 0.044522 0.0902 0.818 0.78405 1.9296 1.769 1.7346 3.3754 3.1149 0.8009 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C09 compound treatment 0.286 0.25352 0.5134 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.6675 0.8995 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C10 compound treatment -0.625 -0.65748 -1.3313 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 -0.5155 -0.3598 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C11 mock treatment -0.565 -0.59748 -1.2098 -0.067 -0.10095 -0.2484 -0.214 -0.24837 -0.6595 -1.2227 -0.8733 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C12 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.188 -0.492 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C13 compound treatment -0.2 -0.23248 -0.4708 0.167 0.13305 0.3275 0.083 0.048626 0.1291 -0.0082 -0.0139 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C14 compound treatment 0.111 0.078522 0.159 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0091 -0.0453 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C15 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.1 -0.13437 -0.3568 -0.2922 -0.7848 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C16 mock treatment -1.467 -1.4995 -3.0363 -0.083 -0.11695 -0.2878 0.182 0.14763 0.392 -1.6929 -0.5505 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C17 compound treatment 1.074 1.0415 2.0368 0.9 0.86605 2.1314 0.583 0.54863 1.4567 3.2475 0.9876 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C18 compound treatment 0.24 0.20752 0.4202 0.571 0.53705 1.3217 0.462 0.42763 1.1355 1.6613 0.9268 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C19 compound treatment 0.154 0.12152 0.2461 0.538 0.50405 1.2405 0.231 0.19663 0.5221 1.1597 0.8476 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C20 compound treatment 0.571 0.53852 1.0905 0.636 0.60205 1.4817 0.692 0.65763 1.7462 2.4932 0.9829 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C21 compound treatment -0.333 -0.36548 -0.7401 -0.333 -0.36695 -0.9031 -0.308 -0.34237 -0.9091 -1.4735 -0.9958 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C22 compound treatment 0.714 0.68152 1.38 0.0 -0.033946 -0.0835 -0.769 -0.80337 -2.1332 -0.483 -0.19 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C23 compound treatment 0.105 0.072522 0.1469 0.2 0.16605 0.4087 0.071 0.036626 0.0973 0.3769 0.8469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 C24 compound treatment 0.588 0.55552 1.1249 0.333 0.29905 0.736 0.538 0.50363 1.3372 1.8464 0.9738 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D01 compound treatment 0.476 0.44352 0.8981 0.133 0.099054 0.2438 0.1 0.065626 0.1743 0.7599 0.8026 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D02 compound treatment 0.0 -0.032478 -0.0658 0.615 0.58105 1.43 0.6 0.56563 1.5019 1.6547 0.7975 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D03 compound treatment -0.062 -0.094478 -0.1913 0.231 0.19705 0.485 0.1 0.065626 0.1743 0.2701 0.4915 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D04 compound treatment 0.2 0.16752 0.3392 -0.062 -0.095946 -0.2361 0.455 0.42063 1.1169 0.7043 0.5914 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D05 compound treatment 0.148 0.11552 0.2339 0.545 0.51105 1.2577 0.636 0.60163 1.5975 1.7835 0.8715 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D06 compound treatment 0.591 0.55852 1.131 0.214 0.18005 0.4431 0.067 0.032626 0.0866 0.9588 0.7874 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D07 compound treatment 1.0 0.96752 1.9592 0.227 0.19305 0.4751 0.923 0.88863 2.3595 2.7677 0.8918 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D08 compound treatment 2.533 2.5005 2.9433 2.167 2.1331 3.3857 2.308 2.2736 3.7357 5.8109 0.9954 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D09 compound treatment 0.0 -0.032478 -0.0658 0.071 0.037054 0.0912 0.077 0.042626 0.1132 0.08 0.5016 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D10 compound treatment 0.526 0.49352 0.9993 1.4 1.3661 2.8236 0.923 0.88863 2.3595 3.5695 0.9361 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D11 mock treatment 0.238 0.20552 0.4162 -0.071 -0.10495 -0.2583 -0.154 -0.18837 -0.5002 -0.1976 -0.2823 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D12 mock treatment 0.136 0.10352 0.2096 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.2393 0.6535 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D13 compound treatment 0.5 0.46752 0.9467 -0.133 -0.16695 -0.4109 0.4 0.36563 0.9708 0.8699 0.6139 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D14 compound treatment 0.071 0.038522 0.078 -0.083 -0.11695 -0.2878 0.091 0.056626 0.1504 -0.0343 -0.1028 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D15 mock treatment 1.933 1.9005 2.67 0.154 0.12005 0.2955 -0.3 -0.33437 -0.8878 1.1995 0.424 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D16 mock treatment 0.267 0.23452 0.4749 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.5472 0.9068 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D17 compound treatment 0.15 0.11752 0.238 0.545 0.51105 1.2577 0.5 0.46563 1.2364 1.5774 0.8863 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D18 compound treatment 0.227 0.19452 0.3939 -0.375 -0.40895 -1.0064 -0.625 -0.65937 -1.7508 -1.3645 -0.6632 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D19 compound treatment 2.308 2.2755 2.8513 2.25 2.2161 3.432 2.0 1.9656 3.5441 5.6738 0.9957 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D20 compound treatment 1.471 1.4385 2.3794 1.0 0.96605 2.3775 1.467 1.4326 3.112 4.5431 0.9914 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D21 compound treatment -0.125 -0.15748 -0.3189 -0.143 -0.17695 -0.4355 0.077 0.042626 0.1132 -0.3702 -0.6712 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D22 compound treatment 0.25 0.21752 0.4405 0.143 0.10905 0.2684 0.462 0.42763 1.1355 1.0648 0.8538 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D23 compound treatment -0.15 -0.18248 -0.3695 0.857 0.82305 2.0256 0.385 0.35063 0.931 1.4936 0.661 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 D24 compound treatment 0.2 0.16752 0.3392 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.1154 0.9458 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E01 mock treatment -0.211 -0.24348 -0.493 0.077 0.043054 0.106 -0.214 -0.24837 -0.6595 -0.6042 -0.7278 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E02 mock treatment 0.188 0.15552 0.3149 -0.25 -0.28395 -0.6988 -0.077 -0.11137 -0.2957 -0.3924 -0.4776 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E03 compound treatment -0.647 -0.67948 -1.3759 -0.091 -0.12495 -0.3075 -0.437 -0.47137 -1.2516 -1.6945 -0.8988 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E04 compound treatment 0.375 0.34252 0.6936 0.2 0.16605 0.4087 0.143 0.10863 0.2884 0.8029 0.9389 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E05 compound treatment 0.156 0.12352 0.2501 -0.1 -0.13395 -0.3296 0.357 0.32263 0.8567 0.4487 0.4716 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E06 compound treatment 5.056 5.0235 3.5452 0.636 0.60205 1.4817 0.692 0.65763 1.7462 3.9104 0.9265 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E07 compound treatment 0.947 0.91452 1.8518 0.583 0.54905 1.3512 0.643 0.60863 1.616 2.7823 0.992 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E08 compound treatment 0.313 0.28052 0.568 0.6 0.56605 1.3931 0.923 0.88863 2.3595 2.4945 0.8914 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E09 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.077 0.042626 0.1132 -0.1502 -0.4493 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E10 mock treatment 0.214 0.18152 0.3676 0.273 0.23905 0.5883 0.071 0.036626 0.0973 0.608 0.868 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E11 compound treatment 0.143 0.11052 0.2238 0.364 0.33005 0.8123 0.867 0.83263 2.2108 1.8746 0.7923 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E12 compound treatment 0.385 0.35252 0.7138 0.5 0.46605 1.147 0.667 0.63263 1.6798 2.0442 0.9483 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E13 compound treatment 0.071 0.038522 0.078 0.375 0.34105 0.8393 0.067 0.032626 0.0866 0.5796 0.684 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E14 compound treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.285 -0.8333 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E15 compound treatment 0.0 -0.032478 -0.0658 1.091 1.0571 2.4928 -0.5 -0.53437 -1.4189 0.582 0.2029 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E16 compound treatment 0.875 0.84252 1.706 0.273 0.23905 0.5883 0.429 0.39463 1.0478 1.9296 0.9247 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E17 mock treatment 0.381 0.34852 0.7057 0.091 0.057054 0.1404 -0.214 -0.24837 -0.6595 0.1078 0.1104 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E18 mock treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 -0.385 -0.41937 -1.1135 -0.5339 -0.4645 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E19 compound treatment 0.5 0.46752 0.9467 0.077 0.043054 0.106 0.286 0.25163 0.6681 0.9935 0.8538 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E20 compound treatment 0.133 0.10052 0.2036 0.167 0.13305 0.3275 0.231 0.19663 0.5221 0.608 0.9368 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E21 compound treatment 0.077 0.044522 0.0902 -0.273 -0.30695 -0.7554 -0.615 -0.64937 -1.7242 -1.3796 -0.732 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E22 compound treatment 0.385 0.35252 0.7138 0.455 0.42105 1.0362 0.462 0.42763 1.1355 1.666 0.9829 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E23 compound treatment -0.231 -0.26348 -0.5335 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.0295 0.0343 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 E24 compound treatment -0.077 -0.10948 -0.2217 0.25 0.21605 0.5317 0.667 0.63263 1.6798 1.1488 0.6469 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F01 mock treatment -0.222 -0.25448 -0.5153 0.273 0.23905 0.5883 -0.167 -0.20137 -0.5347 -0.2665 -0.2813 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F02 mock treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.4339 -0.9046 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F03 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.308 0.27363 0.7265 0.4512 0.6102 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F04 compound treatment 0.526 0.49352 0.9993 -0.083 -0.11695 -0.2878 0.143 0.10863 0.2884 0.5773 0.535 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F05 compound treatment -0.273 -0.30548 -0.6186 0.091 0.057054 0.1404 0.118 0.083626 0.222 -0.1479 -0.22 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F06 compound treatment -0.184 -0.21648 -0.4384 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.1348 -0.2537 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F07 compound treatment 0.429 0.39652 0.8029 0.545 0.51105 1.2577 0.357 0.32263 0.8567 1.6843 0.9789 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F08 compound treatment 0.333 0.30052 0.6085 0.556 0.52205 1.2848 0.0 -0.034374 -0.0913 1.0404 0.7303 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F09 mock treatment -0.231 -0.26348 -0.5335 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.645 -0.8763 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F10 mock treatment -0.176 -0.20848 -0.4222 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.4541 -0.8886 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F11 compound treatment 0.429 0.39652 0.8029 0.5 0.46605 1.147 0.071 0.036626 0.0973 1.1819 0.8421 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F12 compound treatment 1.0 0.96752 1.9592 0.467 0.43305 1.0658 1.5 1.4656 3.1436 3.5614 0.924 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F13 compound treatment -0.053 -0.085478 -0.1731 -0.333 -0.36695 -0.9031 -0.917 -0.95137 -2.5261 -2.0798 -0.7736 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F14 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.1401 0.345 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F15 compound treatment 0.526 0.49352 0.9993 1.692 1.6581 3.0718 1.214 1.1796 2.8415 3.991 0.9277 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F16 compound treatment 1.789 1.7565 2.5888 1.75 1.7161 3.1154 0.714 0.67963 1.8046 4.3352 0.9776 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F17 mock treatment -0.448 -0.48048 -0.9729 0.167 0.13305 0.3275 -0.048 -0.082374 -0.2187 -0.4989 -0.4754 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F18 mock treatment -0.021 -0.053478 -0.1083 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.3538 0.429 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F19 compound treatment 0.733 0.70052 1.4185 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.7385 0.9588 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F20 compound treatment 0.25 0.21752 0.4405 0.474 0.44005 1.083 0.077 0.042626 0.1132 0.9449 0.8045 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F21 compound treatment 0.385 0.35252 0.7138 0.667 0.63305 1.558 0.538 0.50363 1.3372 2.0837 0.9586 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F22 compound treatment 0.25 0.21752 0.4405 0.333 0.29905 0.736 0.417 0.38263 1.016 1.2658 0.952 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F23 compound treatment 0.5 0.46752 0.9467 0.75 0.71605 1.7622 0.714 0.67963 1.8046 2.6059 0.9673 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 F24 compound treatment 0.0 -0.032478 -0.0658 0.286 0.25205 0.6203 0.917 0.88263 2.3436 1.6732 0.6899 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G01 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 0.0261 0.0479 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G02 compound treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 0.182 0.14763 0.392 -0.002 -0.0038 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G03 mock treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 -0.3 -0.33437 -0.8878 -0.4809 -0.5352 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G04 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.1401 0.345 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G05 compound treatment 0.935 0.90252 1.8275 0.9 0.86605 2.1314 0.667 0.63263 1.6798 3.2555 0.995 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G06 compound treatment 0.154 0.12152 0.2461 0.571 0.53705 1.3217 0.615 0.58063 1.5417 1.7953 0.8776 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G07 compound treatment 0.692 0.65952 1.3355 0.667 0.63305 1.558 1.0 0.96563 2.564 3.1508 0.9595 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G08 compound treatment 0.538 0.50552 1.0236 0.636 0.60205 1.4817 1.0 0.96563 2.564 2.9268 0.9341 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G09 compound treatment 0.6 0.56752 1.1492 0.167 0.13305 0.3275 0.5 0.46563 1.2364 1.5663 0.911 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G10 compound treatment 0.357 0.32452 0.6571 0.083 0.049054 0.1207 0.143 0.10863 0.2884 0.6156 0.8459 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G11 compound treatment 0.813 0.78052 1.5805 0.5 0.46605 1.147 0.643 0.60863 1.616 2.5077 0.9893 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G12 compound treatment 0.176 0.14352 0.2906 0.385 0.35105 0.864 0.615 0.58063 1.5417 1.5567 0.8692 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G13 compound treatment -0.25 -0.28248 -0.572 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.3132 -0.5294 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G14 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.4312 -0.7368 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G15 compound treatment -0.312 -0.34448 -0.6975 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.7488 -0.9172 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G16 compound treatment -0.133 -0.16548 -0.3351 -0.167 -0.20095 -0.4945 -0.091 -0.12537 -0.3329 -0.6712 -0.9815 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G17 compound treatment 0.463 0.43052 0.8718 0.4 0.36605 0.9009 0.083 0.048626 0.1291 1.098 0.8712 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G18 compound treatment 0.107 0.074522 0.1509 0.214 0.18005 0.4431 0.385 0.35063 0.931 0.8805 0.8449 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G19 mock treatment -0.077 -0.10948 -0.2217 -0.25 -0.28395 -0.6988 0.077 0.042626 0.1132 -0.4661 -0.6283 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G20 mock treatment -0.077 -0.10948 -0.2217 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2289 -0.9017 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G21 compound treatment 0.333 0.30052 0.6085 0.364 0.33005 0.8123 0.5 0.46563 1.2364 1.5341 0.9591 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G22 compound treatment 0.462 0.42952 0.8698 0.333 0.29905 0.736 0.357 0.32263 0.8567 1.4217 0.9973 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G23 compound treatment -0.176 -0.20848 -0.4222 -0.286 -0.31995 -0.7874 -0.2 -0.23437 -0.6223 -1.0576 -0.9714 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 G24 compound treatment 0.353 0.32052 0.649 0.462 0.42805 1.0535 0.333 0.29863 0.7929 1.4407 0.9803 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H01 compound treatment 0.444 0.41152 0.8333 0.733 0.69905 1.7204 0.0 -0.034374 -0.0913 1.4217 0.7429 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H02 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.2568 -0.8311 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H03 mock treatment -0.143 -0.17548 -0.3553 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 -0.0873 -0.1853 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H04 mock treatment -0.143 -0.17548 -0.3553 0.182 0.14805 0.3644 -0.273 -0.30737 -0.8162 -0.466 -0.4845 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H05 compound treatment 0.316 0.28352 0.5741 0.636 0.60205 1.4817 0.5 0.46563 1.2364 1.9007 0.9441 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H06 compound treatment 0.045 0.012522 0.0254 -0.067 -0.10095 -0.2484 0.063 0.028626 0.076 -0.0849 -0.3253 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H07 compound treatment 0.769 0.73652 1.4914 0.4 0.36605 0.9009 0.583 0.54863 1.4567 2.2222 0.9785 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H08 compound treatment -0.8 -0.83248 -1.6857 -0.75 -0.78395 -1.9293 -0.667 -0.70137 -1.8623 -3.1624 -0.9984 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H09 compound treatment 0.125 0.092522 0.1874 0.286 0.25205 0.6203 0.0 -0.034374 -0.0913 0.4136 0.6321 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H10 compound treatment 1.167 1.1345 2.1273 1.133 1.0991 2.5429 0.867 0.83263 2.2108 3.9728 0.997 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H11 compound treatment 0.563 0.53052 1.0743 0.5 0.46605 1.147 0.429 0.39463 1.0478 1.8874 0.9993 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H12 compound treatment 0.818 0.78552 1.5906 0.75 0.71605 1.7622 0.286 0.25163 0.6681 2.3215 0.9413 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H13 compound treatment 3.053 3.0205 3.1208 0.313 0.27905 0.6868 1.8 1.7656 3.3995 4.161 0.8919 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H14 compound treatment 0.667 0.63452 1.2849 0.538 0.50405 1.2405 0.2 0.16563 0.4398 1.7119 0.9307 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H15 compound treatment -0.071 -0.10348 -0.2095 0.385 0.35105 0.864 0.091 0.056626 0.1504 0.4646 0.5153 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H16 compound treatment 0.714 0.68152 1.38 0.545 0.51105 1.2577 0.818 0.78363 2.0807 2.7242 0.9744 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H17 compound treatment 0.263 0.23052 0.4668 -0.273 -0.30695 -0.7554 0.091 0.056626 0.1504 -0.0798 -0.0886 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H18 compound treatment -0.423 -0.45548 -0.9223 -0.091 -0.12495 -0.3075 -0.083 -0.11737 -0.3117 -0.89 -0.8717 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H19 mock treatment 0.0 -0.032478 -0.0658 -0.176 -0.20995 -0.5167 0.0 -0.034374 -0.0913 -0.389 -0.7356 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H20 mock treatment -0.267 -0.29948 -0.6064 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.3331 -0.533 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H21 compound treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3575 -0.775 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H22 compound treatment 0.706 0.67352 1.3638 0.429 0.39505 0.9722 0.533 0.49863 1.324 2.1131 0.9898 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H23 compound treatment 0.625 0.59252 1.1998 0.643 0.60905 1.4989 0.357 0.32263 0.8567 2.0527 0.9764 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 H24 compound treatment 0.684 0.65152 1.3193 1.067 1.0331 2.4633 0.786 0.75163 1.9957 3.3361 0.9715 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I01 compound treatment 0.0 -0.032478 -0.0658 -0.375 -0.40895 -1.0064 0.143 0.10863 0.2884 -0.4525 -0.4314 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I02 compound treatment 0.188 0.15552 0.3149 0.538 0.50405 1.2405 0.333 0.29863 0.7929 1.3558 0.9005 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I03 compound treatment 0.421 0.38852 0.7867 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.6599 0.729 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I04 compound treatment 1.882 1.8495 2.6421 2.0 1.9661 3.2856 1.071 1.0366 2.6619 4.9592 0.9946 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I05 mock treatment 0.27 0.23752 0.481 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1768 0.3559 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I06 mock treatment 0.75 0.71752 1.4529 0.182 0.14805 0.3644 -0.231 -0.26537 -0.7046 0.6424 0.3881 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I07 compound treatment 0.5 0.46752 0.9467 0.429 0.39505 0.9722 0.385 0.35063 0.931 1.6454 0.9998 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I08 compound treatment 0.375 0.34252 0.6936 0.417 0.38305 0.9427 0.5 0.46563 1.2364 1.6585 0.9742 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I09 compound treatment 0.154 0.12152 0.2461 0.333 0.29905 0.736 -0.071 -0.10537 -0.2798 0.4055 0.4915 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I10 compound treatment 0.308 0.27552 0.5579 0.636 0.60205 1.4817 1.143 1.1086 2.7551 2.7682 0.8712 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I11 compound treatment 1.235 1.2025 2.1892 0.727 0.69305 1.7056 1.375 1.3406 3.0198 3.9921 0.9734 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I12 compound treatment 0.5 0.46752 0.9467 0.583 0.54905 1.3512 0.917 0.88263 2.3436 2.6798 0.935 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I13 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2114 -0.9278 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I14 compound treatment -0.389 -0.42148 -0.8535 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.5844 -0.6422 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I15 compound treatment 0.563 0.53052 1.0743 -0.2 -0.23395 -0.5758 -0.5 -0.53437 -1.4189 -0.5314 -0.2841 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I16 compound treatment 1.4 1.3675 2.3257 1.182 1.1481 2.5991 0.714 0.67963 1.8046 3.8853 0.9894 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I17 compound treatment 1.0 0.96752 1.9592 0.727 0.69305 1.7056 0.769 0.73463 1.9506 3.2421 0.998 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I18 compound treatment 0.217 0.18452 0.3736 0.667 0.63305 1.558 1.429 1.3946 3.0747 2.8904 0.8337 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I19 compound treatment 0.842 0.80952 1.6392 0.533 0.49905 1.2282 0.538 0.50363 1.3372 2.4276 0.9924 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I20 compound treatment 0.882 0.84952 1.7202 1.2 1.1661 2.6192 1.357 1.3226 3.0009 4.238 0.9768 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I21 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.3581 -0.7417 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I22 mock treatment 0.077 0.044522 0.0902 0.182 0.14805 0.3644 -0.071 -0.10537 -0.2798 0.1009 0.2155 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I23 compound treatment 0.462 0.42952 0.8698 0.5 0.46605 1.147 1.0 0.96563 2.564 2.6447 0.8994 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 I24 compound treatment -0.154 -0.18648 -0.3776 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.1957 0.3096 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J01 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.3823 0.633 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J02 compound treatment 0.438 0.40552 0.8212 0.182 0.14805 0.3644 -0.083 -0.11737 -0.3117 0.5045 0.5306 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J03 compound treatment 0.118 0.085522 0.1732 0.308 0.27405 0.6745 0.273 0.23863 0.6336 0.8552 0.9084 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J04 compound treatment 1.0 0.96752 1.9592 0.333 0.29905 0.736 0.692 0.65763 1.7462 2.5642 0.9408 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J05 mock treatment -0.174 -0.20648 -0.4181 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.4517 -0.8899 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J06 mock treatment 1.442 1.4095 2.3578 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 1.1515 0.4847 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J07 compound treatment 0.857 0.82452 1.6696 0.417 0.38305 0.9427 0.429 0.39463 1.0478 2.1132 0.9671 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J08 compound treatment 0.214 0.18152 0.3676 0.4 0.36605 0.9009 0.231 0.19663 0.5221 1.0338 0.9362 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J09 compound treatment 0.462 0.42952 0.8698 0.917 0.88305 2.1732 0.25 0.21563 0.5725 2.0874 0.8662 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J10 compound treatment -0.2 -0.23248 -0.4708 0.154 0.12005 0.2955 0.077 0.042626 0.1132 -0.0359 -0.0632 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J11 compound treatment 0.214 0.18152 0.3676 0.583 0.54905 1.3512 0.571 0.53663 1.4249 1.815 0.9085 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J12 compound treatment 0.643 0.61052 1.2363 0.5 0.46605 1.147 1.417 1.3826 3.0627 3.1442 0.8993 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J13 compound treatment 0.176 0.14352 0.2906 0.455 0.42105 1.0362 0.25 0.21563 0.5725 1.0966 0.8996 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J14 compound treatment 0.133 0.10052 0.2036 0.273 0.23905 0.5883 0.083 0.048626 0.1291 0.5317 0.8363 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J15 compound treatment -0.4 -0.43248 -0.8757 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.6065 -0.6858 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J16 compound treatment 0.722 0.68952 1.3962 0.077 0.043054 0.106 0.462 0.42763 1.1355 1.5228 0.8447 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J17 compound treatment 0.1 0.067522 0.1367 0.462 0.42805 1.0535 1.167 1.1326 2.7849 2.295 0.77 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J18 compound treatment 0.702 0.66952 1.3557 0.917 0.88305 2.1732 1.5 1.4656 3.1436 3.8524 0.95 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J19 compound treatment 0.588 0.55552 1.1249 0.5 0.46605 1.147 0.2 0.16563 0.4398 1.5656 0.9399 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J20 compound treatment 0.8 0.76752 1.5542 0.385 0.35105 0.864 0.667 0.63263 1.6798 2.3659 0.9672 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J21 mock treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 -0.111 -0.14537 -0.386 -0.4891 -0.8951 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J22 mock treatment 0.167 0.13452 0.2724 0.077 0.043054 0.106 -0.077 -0.11137 -0.2957 0.0477 0.1147 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J23 compound treatment 0.571 0.53852 1.0905 0.923 0.88905 2.188 0.647 0.61263 1.6267 2.832 0.9644 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 J24 compound treatment -0.143 -0.17548 -0.3553 -0.067 -0.10095 -0.2484 0.077 0.042626 0.1132 -0.2832 -0.6321 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K01 compound treatment 0.267 0.23452 0.4749 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.1058 -0.141 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K02 compound treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 0.16 0.2068 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K03 compound treatment 0.063 0.030522 0.0618 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.1832 -0.5944 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K04 compound treatment 0.563 0.53052 1.0743 0.154 0.12005 0.2955 0.455 0.42063 1.1169 1.4356 0.91 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K05 compound treatment 0.231 0.19852 0.402 0.727 0.69305 1.7056 0.583 0.54863 1.4567 2.0579 0.9031 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K06 compound treatment 0.2 0.16752 0.3392 0.769 0.73505 1.809 1.231 1.1966 2.8614 2.8923 0.8501 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K07 mock treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0489 -0.3193 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K08 mock treatment 0.154 0.12152 0.2461 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.0683 -0.1803 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K09 compound treatment 0.625 0.59252 1.1998 0.75 0.71605 1.7622 0.692 0.65763 1.7462 2.7183 0.9864 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K10 compound treatment 0.882 0.84952 1.7202 1.231 1.1971 2.6531 1.286 1.2516 2.9241 4.2131 0.9783 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K11 compound treatment 0.125 0.092522 0.1874 -0.2 -0.23395 -0.5758 0.286 0.25163 0.6681 0.1615 0.1791 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K12 compound treatment 0.647 0.61452 1.2444 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.2217 0.995 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K13 compound treatment 1.071 1.0385 2.0337 0.455 0.42105 1.0362 0.545 0.51063 1.3558 2.5552 0.9625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K14 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.1401 0.345 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K15 mock treatment -0.133 -0.16548 -0.3351 -0.083 -0.11695 -0.2878 0.091 0.056626 0.1504 -0.2728 -0.5847 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K16 mock treatment 0.063 0.030522 0.0618 0.143 0.10905 0.2684 0.077 0.042626 0.1132 0.256 0.8597 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K17 compound treatment -0.421 -0.45348 -0.9183 -0.091 -0.12495 -0.3075 -0.167 -0.20137 -0.5347 -1.0164 -0.9188 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K18 compound treatment 0.409 0.37652 0.7624 1.167 1.1331 2.5822 1.077 1.0426 2.6699 3.4725 0.9158 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K19 compound treatment 0.5 0.46752 0.9467 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.801 0.7945 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K20 compound treatment 0.429 0.39652 0.8029 0.417 0.38305 0.9427 0.462 0.42763 1.1355 1.6634 0.9901 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K21 compound treatment 0.333 0.30052 0.6085 0.167 0.13305 0.3275 0.154 0.11963 0.3176 0.7238 0.9517 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K22 compound treatment 0.5 0.46752 0.9467 -0.231 -0.26495 -0.652 -0.077 -0.11137 -0.2957 -6.0E-4 -5.0E-4 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K23 mock treatment 0.067 0.034522 0.0699 0.067 0.033054 0.0813 0.077 0.042626 0.1132 0.1527 0.9791 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 K24 mock treatment -0.133 -0.16548 -0.3351 -0.071 -0.10495 -0.2583 -0.231 -0.26537 -0.7046 -0.7494 -0.9118 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L01 compound treatment 0.364 0.33152 0.6713 0.688 0.65405 1.6097 0.083 0.048626 0.1291 1.3915 0.7957 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L02 compound treatment 0.267 0.23452 0.4749 0.462 0.42805 1.0535 0.0 -0.034374 -0.0913 0.8297 0.7158 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L03 compound treatment 0.0 -0.032478 -0.0658 0.769 0.73505 1.809 0.545 0.51063 1.3558 1.7892 0.7911 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L04 compound treatment 0.286 0.25352 0.5134 0.2 0.16605 0.4087 0.455 0.42063 1.1169 1.1772 0.9088 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L05 compound treatment 0.105 0.072522 0.1469 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.2629 0.6158 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L06 compound treatment 0.021 -0.011478 -0.0232 0.455 0.42105 1.0362 0.5 0.46563 1.2364 1.2987 0.8049 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L07 mock treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1555 0.5727 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L08 mock treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.1741 -0.5833 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L09 compound treatment -0.125 -0.15748 -0.3189 0.071 0.037054 0.0912 0.154 0.11963 0.3176 0.0519 0.1131 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L10 compound treatment 1.235 1.2025 2.1892 1.929 1.8951 3.2399 1.571 1.5366 3.2091 4.9872 0.9859 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L11 compound treatment 2.412 2.3795 2.8952 2.533 2.4991 3.5752 1.385 1.3506 3.0301 5.4851 0.9957 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L12 compound treatment 0.476 0.44352 0.8981 1.733 1.6991 3.1028 0.714 0.67963 1.8046 3.3518 0.9059 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L13 compound treatment 0.731 0.69852 1.4145 0.563 0.52905 1.302 0.385 0.35063 0.931 2.1059 0.9859 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L14 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.2 0.16563 0.4398 0.2856 0.6199 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L15 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.2483 -0.8408 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L16 mock treatment -0.357 -0.38948 -0.7887 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -1.0939 -0.9845 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L17 compound treatment 0.273 0.24052 0.487 0.4 0.36605 0.9009 0.455 0.42063 1.1169 1.4461 0.9543 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L18 compound treatment 0.2 0.16752 0.3392 0.538 0.50405 1.2405 1.25 1.2156 2.8834 2.5768 0.8162 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L19 compound treatment 0.471 0.43852 0.888 0.727 0.69305 1.7056 0.667 0.63263 1.6798 2.4672 0.9663 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L20 compound treatment 0.267 0.23452 0.4749 0.333 0.29905 0.736 0.429 0.39463 1.0478 1.3041 0.9549 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L21 compound treatment 0.211 0.17852 0.3615 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.311 0.6769 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L22 compound treatment 0.19 0.15752 0.319 0.6 0.56605 1.3931 0.733 0.69863 1.855 2.0595 0.8795 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.1892 0.3871 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 L24 mock treatment 0.0 -0.032478 -0.0658 0.125 0.091054 0.2241 0.071 0.036626 0.0973 0.1476 0.5833 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M01 compound treatment 0.063 0.030522 0.0618 0.3 0.26605 0.6548 0.154 0.11963 0.3176 0.5971 0.8175 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M02 compound treatment 0.316 0.28352 0.5741 0.636 0.60205 1.4817 -0.083 -0.11737 -0.3117 1.007 0.6219 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M03 compound treatment 0.167 0.13452 0.2724 -0.25 -0.28395 -0.6988 -0.412 -0.44637 -1.1852 -0.9305 -0.6634 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M04 compound treatment 2.4 2.3675 2.8902 1.333 1.2991 2.7587 1.231 1.1966 2.8614 4.9135 0.9998 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M05 compound treatment 0.738 0.70552 1.4286 0.455 0.42105 1.0362 0.214 0.17963 0.477 1.6985 0.929 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M06 compound treatment -0.72 -0.75248 -1.5237 -0.615 -0.64895 -1.5971 -0.733 -0.76737 -2.0376 -2.9782 -0.9914 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M07 compound treatment 0.529 0.49652 1.0054 0.667 0.63305 1.558 0.462 0.42763 1.1355 2.1355 0.9822 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M08 compound treatment 0.316 0.28352 0.5741 0.545 0.51105 1.2577 0.667 0.63263 1.6798 2.0274 0.9319 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M09 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.2569 -0.8176 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M10 mock treatment -0.077 -0.10948 -0.2217 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.0996 -0.3586 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M11 compound treatment 0.071 0.038522 0.078 -0.75 -0.78395 -1.9293 0.063 0.028626 0.076 -1.025 -0.5304 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M12 compound treatment 0.357 0.32452 0.6571 0.667 0.63305 1.558 1.231 1.1966 2.8614 2.9309 0.8818 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M13 mock treatment -0.125 -0.15748 -0.3189 0.091 0.057054 0.1404 0.118 0.083626 0.222 0.0252 0.0609 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M14 mock treatment 0.125 0.092522 0.1874 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.5244 0.6254 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M15 compound treatment 0.105 0.072522 0.1469 0.385 0.35105 0.864 0.333 0.29863 0.7929 1.0414 0.8812 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M16 compound treatment 0.2 0.16752 0.3392 0.167 0.13305 0.3275 0.417 0.38263 1.016 0.9715 0.8674 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M17 compound treatment 0.585 0.55252 1.1188 0.455 0.42105 1.0362 0.286 0.25163 0.6681 1.63 0.979 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M18 compound treatment -0.385 -0.41748 -0.8454 -0.231 -0.26495 -0.652 -0.222 -0.25637 -0.6807 -1.2576 -0.9932 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M19 compound treatment 0.813 0.78052 1.5805 0.667 0.63305 1.558 0.786 0.75163 1.9957 2.9642 0.9932 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M20 compound treatment 0.211 0.17852 0.3615 0.25 0.21605 0.5317 0.053 0.018626 0.0495 0.5443 0.844 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M21 compound treatment 0.692 0.65952 1.3355 0.545 0.51105 1.2577 0.846 0.81163 2.1551 2.7414 0.9687 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M22 compound treatment 0.143 0.11052 0.2238 0.417 0.38305 0.9427 0.538 0.50363 1.3372 1.4455 0.8754 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M23 compound treatment 0.643 0.61052 1.2363 0.519 0.48505 1.1937 0.5 0.46563 1.2364 2.1168 0.9999 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 M24 compound treatment 0.4 0.36752 0.7442 0.917 0.88305 2.1732 0.917 0.88263 2.3436 3.0375 0.9256 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N01 compound treatment 0.118 0.085522 0.1732 -0.091 -0.12495 -0.3075 -0.083 -0.11737 -0.3117 -0.2575 -0.5469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N02 compound treatment 0.267 0.23452 0.4749 0.182 0.14805 0.3644 1.538 1.5036 3.1791 2.32 0.7172 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N03 compound treatment 0.375 0.34252 0.6936 0.333 0.29905 0.736 0.364 0.32963 0.8752 1.3307 0.9949 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N04 compound treatment 1.389 1.3565 2.3172 1.615 1.5811 3.0113 0.857 0.82263 2.1843 4.3375 0.9897 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N05 compound treatment 2.053 2.0205 2.7324 1.182 1.1481 2.5991 1.412 1.3776 3.0576 4.8435 0.9976 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N06 compound treatment 0.243 0.21052 0.4263 0.75 0.71605 1.7622 1.143 1.1086 2.7551 2.8542 0.8654 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N07 compound treatment 0.769 0.73652 1.4914 0.545 0.51105 1.2577 0.2 0.16563 0.4398 1.8411 0.9206 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N08 compound treatment 0.857 0.82452 1.6696 0.833 0.79905 1.9665 0.462 0.42763 1.1355 2.7549 0.9774 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N09 mock treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 -0.235 -0.26937 -0.7153 -0.5388 -0.6959 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N10 mock treatment -0.2 -0.23248 -0.4708 0.077 0.043054 0.106 0.077 0.042626 0.1132 -0.1453 -0.2931 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N11 compound treatment 2.429 2.3965 2.9021 2.643 2.6091 3.6254 3.056 3.0216 4.0909 6.1306 0.9906 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N12 compound treatment -0.118 -0.15048 -0.3047 -0.267 -0.30095 -0.7406 -0.154 -0.18837 -0.5002 -0.8923 -0.945 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N13 mock treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 0.182 0.14763 0.392 -0.0972 -0.1532 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N14 mock treatment 0.294 0.26152 0.5296 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 0.0627 0.0995 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N15 compound treatment 0.176 0.14352 0.2906 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.4221 0.6888 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N16 compound treatment 0.611 0.57852 1.1715 0.833 0.79905 1.9665 0.467 0.43263 1.1487 2.4749 0.9664 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N17 compound treatment 0.15 0.11752 0.238 0.0 -0.033946 -0.0835 0.6 0.56563 1.5019 0.9563 0.6279 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N18 compound treatment -0.019 -0.051478 -0.1042 0.917 0.88305 2.1732 1.214 1.1796 2.8415 2.8351 0.7922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N19 compound treatment 0.769 0.73652 1.4914 0.417 0.38305 0.9427 0.769 0.73463 1.9506 2.5315 0.9625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N20 compound treatment -1.0 -1.0325 -2.0907 -0.727 -0.76095 -1.8727 -1.231 -1.2654 -3.3599 -4.2281 -0.9658 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N21 compound treatment 0.333 0.30052 0.6085 0.5 0.46605 1.147 1.154 1.1196 2.7688 2.6121 0.8542 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N22 compound treatment 0.214 0.18152 0.3676 0.143 0.10905 0.2684 0.5 0.46563 1.2364 1.081 0.8205 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N23 compound treatment 1.143 1.1105 2.1047 -0.077 -0.11095 -0.273 0.813 0.77863 2.0674 2.2511 0.7598 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 N24 compound treatment 0.133 0.10052 0.2036 0.533 0.49905 1.2282 0.333 0.29863 0.7929 1.2844 0.8702 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O01 compound treatment 0.643 0.61052 1.2363 0.364 0.33005 0.8123 0.333 0.29863 0.7929 1.6405 0.9775 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O02 compound treatment -0.062 -0.094478 -0.1913 -0.4 -0.43395 -1.068 -0.455 -0.48937 -1.2994 -1.4773 -0.8727 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O03 compound treatment -0.067 -0.099478 -0.2014 -1.692 -1.7259 -4.2476 -0.273 -0.30737 -0.8162 -3.0399 -0.702 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O04 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.25 -0.28437 -0.7551 -0.4127 -0.5393 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O05 compound treatment 0.391 0.35852 0.726 0.364 0.33005 0.8123 0.25 0.21563 0.5725 1.2187 0.9902 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O06 compound treatment -0.045 -0.077478 -0.1569 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.1943 0.4658 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O07 compound treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.3593 0.5777 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O08 compound treatment -0.071 -0.10348 -0.2095 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 -0.0031 -0.0083 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O09 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.077 0.042626 0.1132 0.3344 0.6106 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O10 compound treatment -0.133 -0.16548 -0.3351 0.571 0.53705 1.3217 0.5 0.46563 1.2364 1.2834 0.6973 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O11 mock treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.4124 -0.9071 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O12 mock treatment -0.133 -0.16548 -0.3351 0.375 0.34105 0.8393 0.0 -0.034374 -0.0913 0.2384 0.2625 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O13 compound treatment 0.133 0.10052 0.2036 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.5312 0.9727 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O14 compound treatment 0.867 0.83452 1.6898 0.455 0.42105 1.0362 0.583 0.54863 1.4567 2.4149 0.9817 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O15 compound treatment 0.067 0.034522 0.0699 0.214 0.18005 0.4431 0.083 0.048626 0.1291 0.3707 0.7942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O16 compound treatment 0.188 0.15552 0.3149 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.6921 0.9731 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O17 compound treatment 0.75 0.71752 1.4529 0.364 0.33005 0.8123 0.273 0.23863 0.6336 1.6736 0.9397 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O18 compound treatment 0.65 0.61752 1.2504 0.917 0.88305 2.1732 0.8 0.76563 2.0329 3.1504 0.976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O19 compound treatment 1.0 0.96752 1.9592 1.846 1.8121 3.1839 1.923 1.8886 3.4905 4.9846 0.9746 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O20 compound treatment 0.923 0.89052 1.8032 0.692 0.65805 1.6195 1.0 0.96563 2.564 3.4564 0.9796 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O21 compound treatment 0.267 0.23452 0.4749 0.385 0.35105 0.864 0.154 0.11963 0.3176 0.9564 0.9233 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O22 compound treatment 0.75 0.71752 1.4529 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.9571 0.6451 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O23 compound treatment 0.188 0.15552 0.3149 0.308 0.27405 0.6745 0.077 0.042626 0.1132 0.6366 0.8455 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 O24 compound treatment 0.4 0.36752 0.7442 0.867 0.83305 2.0502 0.714 0.67963 1.8046 2.6552 0.938 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P01 compound treatment 0.261 0.22852 0.4627 0.438 0.40405 0.9944 0.231 0.19663 0.5221 1.1427 0.9407 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P02 compound treatment 0.375 0.34252 0.6936 0.364 0.33005 0.8123 0.1 0.065626 0.1743 0.97 0.8963 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P03 compound treatment -0.067 -0.099478 -0.2014 -0.308 -0.34195 -0.8415 0.2 0.16563 0.4398 -0.3483 -0.3588 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P04 compound treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2219 -0.9119 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P05 compound treatment 0.429 0.39652 0.8029 0.364 0.33005 0.8123 0.636 0.60163 1.5975 1.8548 0.9445 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P06 compound treatment 0.438 0.40552 0.8212 0.333 0.29905 0.736 0.333 0.29863 0.7929 1.3568 0.999 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P07 compound treatment 1.125 1.0925 2.0873 0.346 0.31205 0.768 0.353 0.31863 0.846 2.137 0.898 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P08 compound treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 -0.133 -0.16737 -0.4444 -0.698 -0.8402 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P09 compound treatment -0.412 -0.44448 -0.9 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.5117 -0.5629 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P10 compound treatment 0.412 0.37952 0.7685 0.188 0.15405 0.3791 0.5 0.46563 1.2364 1.3764 0.915 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P11 mock treatment -0.043 -0.075478 -0.1528 -0.19 -0.22395 -0.5511 -0.353 -0.38737 -1.0286 -1.0003 -0.8499 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P12 mock treatment -0.158 -0.19048 -0.3857 0.579 0.54505 1.3414 0.0 -0.034374 -0.0913 0.4991 0.3568 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P13 compound treatment 0.263 0.23052 0.4668 0.538 0.50405 1.2405 0.0 -0.034374 -0.0913 0.933 0.7023 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P14 compound treatment 0.813 0.78052 1.5805 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.3776 0.9758 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P15 compound treatment -0.25 -0.28248 -0.572 0.154 0.12005 0.2955 0.182 0.14763 0.392 0.0667 0.0884 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P16 compound treatment 0.538 0.50552 1.0236 0.667 0.63305 1.558 0.545 0.51063 1.3558 2.2733 0.9862 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P17 compound treatment 0.375 0.34252 0.6936 0.364 0.33005 0.8123 0.455 0.42063 1.1169 1.5142 0.9798 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P18 compound treatment 0.533 0.50052 1.0135 0.6 0.56605 1.3931 0.583 0.54863 1.4567 2.2305 0.9887 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P19 compound treatment 0.611 0.57852 1.1715 -0.393 -0.42695 -1.0507 0.333 0.29863 0.7929 0.5275 0.2994 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P20 compound treatment 0.353 0.32052 0.649 0.462 0.42805 1.0535 0.071 0.036626 0.0973 1.0391 0.8372 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P21 compound treatment 0.167 0.13452 0.2724 -0.103 -0.13695 -0.337 0.0 -0.034374 -0.0913 -0.09 -0.2033 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P22 compound treatment 1.471 1.4385 2.3794 1.25 1.2161 2.6734 1.071 1.0366 2.6619 4.4541 0.9986 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P23 compound treatment 0.524 0.49152 0.9953 0.667 0.63305 1.558 0.125 0.090626 0.2406 1.6131 0.8652 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2292 P24 compound treatment 0.222 0.18952 0.3838 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.4487 0.7262 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A01 compound treatment 1.111 1.0785 2.0737 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 1.1915 0.5736 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A02 compound treatment 0.25 0.21752 0.4405 0.417 0.38305 0.9427 0.385 0.35063 0.931 1.3361 0.9569 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A03 compound treatment 0.882 0.84952 1.7202 0.818 0.78405 1.9296 -0.158 -0.19237 -0.5108 1.8123 0.6878 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A04 compound treatment -0.278 -0.31048 -0.6287 -0.182 -0.21595 -0.5315 0.083 0.048626 0.1291 -0.5953 -0.7144 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A05 compound treatment 0.073 0.040522 0.0821 0.0 -0.033946 -0.0835 0.462 0.42763 1.1355 0.6547 0.5736 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A06 compound treatment 0.5 0.46752 0.9467 0.333 0.29905 0.736 0.375 0.34063 0.9044 1.4937 0.9945 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A07 compound treatment 0.2 0.16752 0.3392 0.4 0.36605 0.9009 0.231 0.19663 0.5221 1.0174 0.9291 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A08 compound treatment 1.467 1.4345 2.3764 1.091 1.0571 2.4928 1.714 1.6796 3.3314 4.7346 0.9881 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A09 compound treatment 0.385 0.35252 0.7138 0.636 0.60205 1.4817 1.154 1.1196 2.7688 2.8662 0.89 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A10 compound treatment 0.143 0.11052 0.2238 -1.04 -1.0739 -2.643 -0.214 -0.24837 -0.6595 -1.7775 -0.6503 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A11 compound treatment 0.059 0.026522 0.0537 0.727 0.69305 1.7056 1.2 1.1656 2.8249 2.6467 0.802 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A12 compound treatment 0.154 0.12152 0.2461 0.25 0.21605 0.5317 0.5 0.46563 1.2364 1.1629 0.85 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A13 mock treatment 0.176 0.14352 0.2906 0.267 0.23305 0.5736 -0.2 -0.23437 -0.6223 0.1396 0.156 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A14 mock treatment 0.471 0.43852 0.888 0.167 0.13305 0.3275 0.4 0.36563 0.9708 1.2622 0.931 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A15 compound treatment -0.071 -0.10348 -0.2095 -0.182 -0.21595 -0.5315 -0.118 -0.15237 -0.4046 -0.6614 -0.9448 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A16 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.25 0.21563 0.5725 0.1264 0.1962 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A17 compound treatment 0.279 0.24652 0.4992 0.545 0.51105 1.2577 0.333 0.29863 0.7929 1.4722 0.9386 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A18 compound treatment 1.0 0.96752 1.9592 0.182 0.14805 0.3644 0.462 0.42763 1.1355 1.997 0.8707 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A19 compound treatment 2.133 2.1005 2.7715 0.643 0.60905 1.4989 1.833 1.7986 3.4246 4.4427 0.9547 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A20 compound treatment -0.562 -0.59448 -1.2038 -0.455 -0.48895 -1.2033 -0.462 -0.49637 -1.318 -2.1507 -0.9991 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A21 compound treatment 0.231 0.19852 0.402 0.182 0.14805 0.3644 0.308 0.27363 0.7265 0.8619 0.9506 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A22 compound treatment 0.214 0.18152 0.3676 0.333 0.29905 0.736 0.077 0.042626 0.1132 0.7025 0.8459 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A23 compound treatment 0.941 0.90852 1.8397 0.441 0.40705 1.0018 0.467 0.43263 1.1487 2.3037 0.9643 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 A24 compound treatment 0.786 0.75352 1.5258 0.75 0.71605 1.7622 0.769 0.73463 1.9506 3.0246 0.9951 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B01 compound treatment 0.938 0.90552 1.8336 0.25 0.21605 0.5317 0.273 0.23863 0.6336 1.7314 0.8607 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B02 compound treatment -0.353 -0.38548 -0.7806 -0.3 -0.33395 -0.8219 0.0 -0.034374 -0.0913 -0.9779 -0.8599 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B03 compound treatment 0.235 0.20252 0.4101 0.333 0.29905 0.736 0.667 0.63263 1.6798 1.6315 0.8682 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B04 compound treatment 0.5 0.46752 0.9467 0.1 0.066054 0.1626 0.308 0.27363 0.7265 1.0599 0.88 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B05 compound treatment 0.524 0.49152 0.9953 0.1 0.066054 0.1626 0.667 0.63263 1.6798 1.6383 0.8362 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B06 compound treatment 0.557 0.52452 1.0621 1.0 0.96605 2.3775 1.688 1.6536 3.31 3.8969 0.9253 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B07 compound treatment -0.357 -0.38948 -0.7887 -0.5 -0.53395 -1.3141 -0.667 -0.70137 -1.8623 -2.2892 -0.9492 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B08 compound treatment 0.308 0.27552 0.5579 -0.182 -0.21595 -0.5315 0.154 0.11963 0.3176 0.1987 0.2384 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B09 compound treatment -0.077 -0.10948 -0.2217 -0.385 -0.41895 -1.031 -0.25 -0.28437 -0.7551 -1.1592 -0.8937 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B10 compound treatment 0.353 0.32052 0.649 1.267 1.2331 2.6914 2.583 2.5486 3.8816 4.1696 0.8745 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B11 compound treatment 0.929 0.89652 1.8154 0.692 0.65805 1.6195 0.867 0.83263 2.2108 3.2596 0.9916 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B12 compound treatment 0.0 -0.032478 -0.0658 0.385 0.35105 0.864 0.167 0.13263 0.3522 0.6642 0.7101 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B13 mock treatment 0.059 0.026522 0.0537 0.083 0.049054 0.1207 -0.182 -0.21637 -0.5745 -0.231 -0.3918 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B14 mock treatment -0.125 -0.15748 -0.3189 -0.091 -0.12495 -0.3075 0.091 0.056626 0.1504 -0.2748 -0.5875 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B15 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.4136 -0.7445 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B16 compound treatment 0.25 0.21752 0.4405 0.5 0.46605 1.147 0.615 0.58063 1.5417 1.8066 0.9164 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B17 compound treatment 0.095 0.062522 0.1266 0.091 0.057054 0.1404 0.267 0.23263 0.6177 0.5108 0.7907 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B18 compound treatment 1.661 1.6285 2.51 0.583 0.54905 1.3512 0.368 0.33363 0.8859 2.7407 0.9181 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B19 compound treatment -0.015 -0.047478 -0.0961 0.667 0.63305 1.558 0.467 0.43263 1.1487 1.5072 0.7777 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B20 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.1453 0.3427 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B21 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.1884 -0.5309 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B22 compound treatment -0.476 -0.50848 -1.0296 -0.571 -0.60495 -1.4888 -0.417 -0.45137 -1.1985 -2.146 -0.9885 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B23 compound treatment -0.187 -0.21948 -0.4444 -0.538 -0.57195 -1.4076 -0.733 -0.76737 -2.0376 -2.2456 -0.8925 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 B24 compound treatment 0.625 0.59252 1.1998 0.231 0.19705 0.485 0.615 0.58063 1.5417 1.8628 0.9255 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C01 compound treatment 0.938 0.90552 1.8336 0.545 0.51105 1.2577 1.615 1.5806 3.248 3.66 0.9298 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C02 compound treatment 0.857 0.82452 1.6696 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 0.607 0.3458 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C03 compound treatment 0.824 0.79152 1.6028 0.538 0.50405 1.2405 0.5 0.46563 1.2364 2.3554 0.9921 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C04 compound treatment -0.067 -0.099478 -0.2014 0.364 0.33005 0.8123 0.5 0.46563 1.2364 1.0665 0.7143 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C05 compound treatment 1.619 1.5865 2.4826 1.0 0.96605 2.3775 1.25 1.2156 2.8834 4.4707 0.9965 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C06 compound treatment -0.143 -0.17548 -0.3553 0.273 0.23905 0.5883 0.231 0.19663 0.5221 0.4359 0.5051 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C07 compound treatment 1.786 1.7535 2.587 1.615 1.5811 3.0113 1.923 1.8886 3.4905 5.2474 0.9927 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C08 compound treatment 2.077 2.0445 2.7443 1.25 1.2161 2.6734 1.706 1.6716 3.3249 5.0475 0.995 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C09 compound treatment 0.067 0.034522 0.0699 0.118 0.084054 0.2069 0.231 0.19663 0.5221 0.4612 0.815 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C10 compound treatment -0.105 -0.13748 -0.2784 1.538 1.5041 2.9474 1.0 0.96563 2.564 3.0213 0.7714 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C11 mock treatment -0.421 -0.45348 -0.9183 -0.154 -0.18795 -0.4625 -0.077 -0.11137 -0.2957 -0.9679 -0.9047 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C12 mock treatment 0.333 0.30052 0.6085 -0.267 -0.30095 -0.7406 0.0 -0.034374 -0.0913 -0.129 -0.1339 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C13 compound treatment 1.294 1.2615 2.2401 1.0 0.96605 2.3775 1.0 0.96563 2.564 4.1463 0.9985 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C14 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.083 -0.11737 -0.3117 -0.5247 -0.8469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C15 mock treatment 0.125 0.092522 0.1874 0.133 0.099054 0.2438 -0.091 -0.12537 -0.3329 0.0567 0.1251 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C16 mock treatment 0.375 0.34252 0.6936 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.6547 0.7451 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C17 compound treatment 0.333 0.30052 0.6085 0.091 0.057054 0.1404 0.333 0.29863 0.7929 0.8902 0.882 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C18 compound treatment -0.4 -0.43248 -0.8757 0.636 0.60205 1.4817 0.667 0.63263 1.6798 1.3197 0.5487 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C19 compound treatment 1.786 1.7535 2.587 2.0 1.9661 3.2856 2.0 1.9656 3.5441 5.4367 0.9918 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C20 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.588 0.55363 1.47 2.0575 0.9839 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C21 compound treatment -1.0 -1.0325 -2.0907 -0.647 -0.68095 -1.6758 -1.167 -1.2014 -3.1899 -4.0163 -0.9641 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C22 compound treatment 1.895 1.8625 2.6493 0.8 0.76605 1.8853 1.0 0.96563 2.564 4.0984 0.9897 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C23 compound treatment 0.238 0.20552 0.4162 0.231 0.19705 0.485 0.071 0.036626 0.0973 0.5764 0.8917 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 C24 compound treatment -0.105 -0.13748 -0.2784 1.0 0.96605 2.3775 0.538 0.50363 1.3372 1.984 0.7236 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D01 compound treatment 0.211 0.17852 0.3615 -0.231 -0.26495 -0.652 0.286 0.25163 0.6681 0.218 0.2178 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D02 compound treatment 0.72 0.68752 1.3922 1.0 0.96605 2.3775 0.545 0.51063 1.3558 2.9592 0.9637 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D03 compound treatment -0.312 -0.34448 -0.6975 0.083 0.049054 0.1207 0.091 0.056626 0.1504 -0.2462 -0.3402 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D04 compound treatment 0.538 0.50552 1.0236 0.333 0.29905 0.736 0.25 0.21563 0.5725 1.3465 0.9724 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D05 compound treatment -0.526 -0.55848 -1.1309 -0.273 -0.30695 -0.7554 -0.182 -0.21637 -0.5745 -1.4207 -0.9623 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D06 compound treatment 0.175 0.14252 0.2886 1.333 1.2991 2.7587 1.25 1.2156 2.8834 3.4241 0.8558 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D07 compound treatment 0.682 0.64952 1.3152 1.128 1.0941 2.537 0.5 0.46563 1.2364 2.9379 0.9436 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D08 compound treatment -0.062 -0.094478 -0.1913 -0.143 -0.17695 -0.4355 -0.143 -0.17737 -0.471 -0.6338 -0.9469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D09 compound treatment 1.905 1.8725 2.6548 -0.081 -0.11495 -0.2829 0.0 -0.034374 -0.0913 1.3167 0.4929 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D10 compound treatment 0.261 0.22852 0.4627 0.684 0.65005 1.5998 0.647 0.61263 1.6267 2.13 0.9149 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D11 mock treatment 0.762 0.72952 1.4772 0.0 -0.033946 -0.0835 -0.283 -0.31737 -0.8427 0.3181 0.1868 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D12 mock treatment -0.105 -0.13748 -0.2784 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 -0.0727 -0.1907 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D13 compound treatment -0.222 -0.25448 -0.5153 0.5 0.46605 1.147 0.077 0.042626 0.1132 0.43 0.3406 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D14 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.4179 -0.7152 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D15 mock treatment -0.056 -0.088478 -0.1792 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.0644 0.2362 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D16 mock treatment -0.2 -0.23248 -0.4708 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.6415 -0.9818 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D17 compound treatment 0.164 0.13152 0.2663 0.545 0.51105 1.2577 0.545 0.51063 1.3558 1.6627 0.8899 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D18 compound treatment -0.197 -0.22948 -0.4647 -0.2 -0.23395 -0.5758 -0.273 -0.30737 -0.8162 -1.0719 -0.973 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D19 compound treatment 0.095 0.062522 0.1266 -0.2 -0.23395 -0.5758 0.467 0.43263 1.1487 0.4039 0.3128 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D20 compound treatment -0.25 -0.28248 -0.572 0.067 0.033054 0.0813 -0.2 -0.23437 -0.6223 -0.6426 -0.7567 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D21 compound treatment 0.238 0.20552 0.4162 -0.13 -0.16395 -0.4035 0.133 0.098626 0.2619 0.1585 0.2492 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D22 compound treatment 6.722 6.6895 3.7478 8.217 8.1831 4.7091 9.353 9.3186 5.1803 7.8734 0.9915 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D23 compound treatment 0.667 0.63452 1.2849 0.625 0.59105 1.4546 -0.289 -0.32337 -0.8586 1.0859 0.5117 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 D24 compound treatment 0.55 0.51752 1.0479 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.5041 0.4777 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E01 mock treatment -0.55 -0.58248 -1.1795 -0.455 -0.48895 -1.2033 -0.571 -0.60537 -1.6074 -2.3037 -0.9893 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E02 mock treatment 0.05 0.017522 0.0355 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.387 -0.6154 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E03 compound treatment 0.381 0.34852 0.7057 -0.091 -0.12495 -0.3075 -0.353 -0.38737 -1.0286 -0.3639 -0.2833 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E04 compound treatment 0.882 0.84952 1.7202 0.615 0.58105 1.43 0.167 0.13263 0.3522 2.0221 0.8929 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E05 compound treatment 0.442 0.40952 0.8293 0.3 0.26605 0.6548 0.583 0.54863 1.4567 1.6978 0.9435 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E06 compound treatment 0.823 0.79052 1.6008 0.714 0.68005 1.6736 0.214 0.17963 0.477 2.1658 0.916 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E07 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0977 0.5445 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E08 compound treatment 2.4 2.3675 2.8902 0.281 0.24705 0.608 2.286 2.2516 3.7231 4.1693 0.8773 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E09 mock treatment 0.231 0.19852 0.402 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 0.0285 0.0579 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E10 mock treatment -0.071 -0.10348 -0.2095 0.071 0.037054 0.0912 -0.077 -0.11137 -0.2957 -0.2391 -0.6397 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E11 compound treatment 0.133 0.10052 0.2036 -0.238 -0.27195 -0.6693 0.714 0.67963 1.8046 0.773 0.3994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E12 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 -0.077 -0.11137 -0.2957 -0.1475 -0.4597 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E13 compound treatment 0.167 0.13452 0.2724 -0.167 -0.20095 -0.4945 0.071 0.036626 0.0973 -0.0721 -0.1259 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E14 compound treatment 0.389 0.35652 0.7219 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 0.1979 0.253 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E15 compound treatment 0.588 0.55552 1.1249 0.091 0.057054 0.1404 0.063 0.028626 0.076 0.7744 0.6816 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E16 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.083 0.048626 0.1291 0.6988 0.6044 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E17 mock treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 0.0225 0.0264 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E18 mock treatment -0.1 -0.13248 -0.2683 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.1826 0.252 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E19 compound treatment 0.867 0.83452 1.6898 0.667 0.63305 1.558 0.615 0.58063 1.5417 2.7652 0.9991 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E20 compound treatment 0.143 0.11052 0.2238 -0.031 -0.064946 -0.1598 -0.071 -0.10537 -0.2798 -0.1246 -0.3176 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E21 compound treatment -1.143 -1.1755 -2.3803 -1.25 -1.2839 -3.1598 -1.067 -1.1014 -2.9244 -4.887 -0.9934 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E22 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.3131 -0.5316 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E23 compound treatment -0.643 -0.67548 -1.3678 -0.714 -0.74795 -1.8407 -0.786 -0.82037 -2.1783 -3.1101 -0.9833 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 E24 compound treatment -0.5 -0.53248 -1.0782 0.533 0.49905 1.2282 1.286 1.2516 2.9241 1.7748 0.5298 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F01 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.4179 -0.7152 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F02 mock treatment -0.353 -0.38548 -0.7806 -0.545 -0.57895 -1.4248 -0.182 -0.21637 -0.5745 -1.605 -0.9314 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F03 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.0676 0.1523 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F04 compound treatment -0.125 -0.15748 -0.3189 0.3 0.26605 0.6548 0.273 0.23863 0.6336 0.5597 0.5798 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F05 compound treatment 0.143 0.11052 0.2238 0.364 0.33005 0.8123 -0.062 -0.096374 -0.2559 0.4504 0.5115 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F06 compound treatment -0.018 -0.050478 -0.1022 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.2688 -0.8688 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F07 compound treatment 0.845 0.81252 1.6453 -0.273 -0.30695 -0.7554 -0.385 -0.41937 -1.1135 -0.1291 -0.0608 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F08 compound treatment 0.417 0.38452 0.7786 0.3 0.26605 0.6548 0.583 0.54863 1.4567 1.6686 0.9391 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F09 mock treatment -0.231 -0.26348 -0.5335 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.6778 -0.9682 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F10 mock treatment 0.474 0.44152 0.8941 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.5548 0.6093 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F11 compound treatment -0.571 -0.60348 -1.222 -0.154 -0.18795 -0.4625 0.067 0.032626 0.0866 -0.9226 -0.7045 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F12 compound treatment 0.588 0.55552 1.1249 0.4 0.36605 0.9009 0.923 0.88863 2.3595 2.5318 0.9157 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F13 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1345 0.5548 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F14 compound treatment -0.053 -0.085478 -0.1731 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.4595 -0.8113 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F15 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 -0.1491 -0.406 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F16 compound treatment 0.0 -0.032478 -0.0658 -0.2 -0.23395 -0.5758 -0.3 -0.33437 -0.8878 -0.883 -0.8328 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F17 mock treatment -0.263 -0.29548 -0.5983 -1.636 -1.6699 -4.1098 -0.176 -0.21037 -0.5586 -3.0407 -0.7256 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F18 mock treatment 0.31 0.27752 0.562 0.071 0.037054 0.0912 0.077 0.042626 0.1132 0.4424 0.7622 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F19 compound treatment -0.017 -0.049478 -0.1002 -0.083 -0.11695 -0.2878 -0.077 -0.11137 -0.2957 -0.3947 -0.9296 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F20 compound treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.1592 0.5616 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F21 compound treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0563 0.1883 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F22 compound treatment 0.429 0.39652 0.8029 0.333 0.29905 0.736 0.143 0.10863 0.2884 1.055 0.9363 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F23 compound treatment 0.154 0.12152 0.2461 0.231 0.19705 0.485 0.067 0.032626 0.0866 0.4721 0.8573 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 F24 compound treatment -0.214 -0.24648 -0.4991 0.429 0.39505 0.9722 0.462 0.42763 1.1355 0.9287 0.5893 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G01 compound treatment -0.062 -0.094478 -0.1913 0.273 0.23905 0.5883 0.167 0.13263 0.3522 0.4325 0.6076 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G02 compound treatment -0.533 -0.56548 -1.1451 -0.273 -0.30695 -0.7554 -0.545 -0.57937 -1.5384 -1.9854 -0.9632 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G03 mock treatment -0.2 -0.23248 -0.4708 -0.357 -0.39095 -0.9621 -0.091 -0.12537 -0.3329 -1.0195 -0.9089 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G04 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0166 0.0696 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G05 compound treatment 0.19 0.15752 0.319 0.182 0.14805 0.3644 0.167 0.13263 0.3522 0.5978 0.9985 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G06 compound treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.4333 -0.9028 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G07 compound treatment 0.308 0.27552 0.5579 0.533 0.49905 1.2282 0.538 0.50363 1.3372 1.8033 0.9494 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G08 compound treatment 0.857 0.82452 1.6696 0.818 0.78405 1.9296 0.846 0.81163 2.1551 3.3222 0.9947 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G09 compound treatment 0.133 0.10052 0.2036 0.083 0.049054 0.1207 -0.077 -0.11137 -0.2957 0.0165 0.0435 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G10 compound treatment 1.067 1.0345 2.0296 0.0 -0.033946 -0.0835 2.0 1.9656 3.5441 3.1698 0.776 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G11 compound treatment 0.389 0.35652 0.7219 0.231 0.19705 0.485 -0.533 -0.56737 -1.5065 -0.173 -0.0994 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G12 compound treatment 0.4 0.36752 0.7442 0.333 0.29905 0.736 0.462 0.42763 1.1355 1.5101 0.9779 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G13 compound treatment 0.533 0.50052 1.0135 0.273 0.23905 0.5883 0.25 0.21563 0.5725 1.2554 0.9625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G14 compound treatment -0.267 -0.29948 -0.6064 -0.364 -0.39795 -0.9794 -0.364 -0.39837 -1.0578 -1.5263 -0.9759 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G15 compound treatment 0.25 0.21752 0.4405 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.2628 0.5686 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G16 compound treatment 0.438 0.40552 0.8212 0.636 0.60205 1.4817 0.727 0.69263 1.8391 2.3913 0.9564 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G17 compound treatment 0.48 0.44752 0.9062 0.364 0.33005 0.8123 0.273 0.23863 0.6336 1.358 0.9898 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G18 compound treatment 0.273 0.24052 0.487 0.545 0.51105 1.2577 0.417 0.38263 1.016 1.5939 0.9439 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G19 mock treatment 0.143 0.11052 0.2238 -0.118 -0.15195 -0.3739 0.071 0.036626 0.0973 -0.0305 -0.0684 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G20 mock treatment -0.235 -0.26748 -0.5416 0.091 0.057054 0.1404 -0.077 -0.11137 -0.2957 -0.4024 -0.6358 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G21 compound treatment 0.067 0.034522 0.0699 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.1615 -0.5711 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G22 compound treatment 0.529 0.49652 1.0054 0.357 0.32305 0.795 0.462 0.42763 1.1355 1.6951 0.9899 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G23 compound treatment -0.2 -0.23248 -0.4708 0.643 0.60905 1.4989 0.429 0.39463 1.0478 1.1986 0.6347 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 G24 compound treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 -0.071 -0.10537 -0.2798 -0.1525 -0.5107 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H01 compound treatment -0.333 -0.36548 -0.7401 0.154 0.12005 0.2955 -0.083 -0.11737 -0.3117 -0.4366 -0.5103 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H02 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.333 0.29863 0.7929 0.481 0.5992 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H03 mock treatment 0.647 0.61452 1.2444 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 0.478 0.3703 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H04 mock treatment -0.143 -0.17548 -0.3553 -0.083 -0.11695 -0.2878 -0.091 -0.12537 -0.3329 -0.5635 -0.9963 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H05 compound treatment 0.118 0.085522 0.1732 4.167 4.1331 4.1216 0.25 0.21563 0.5725 2.8101 0.6747 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H06 compound treatment 0.563 0.53052 1.0743 0.875 0.84105 2.0699 0.417 0.38263 1.016 2.4018 0.9442 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H07 compound treatment -0.105 -0.13748 -0.2784 0.2 0.16605 0.4087 0.143 0.10863 0.2884 0.2417 0.4223 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H08 compound treatment -0.222 -0.25448 -0.5153 0.0 -0.033946 -0.0835 -0.187 -0.22137 -0.5878 -0.6851 -0.8715 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H09 compound treatment 0.2 0.16752 0.3392 -0.062 -0.095946 -0.2361 -0.269 -0.30337 -0.8055 -0.4056 -0.4479 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H10 compound treatment 0.476 0.44352 0.8981 0.409 0.37505 0.923 1.059 1.0246 2.6458 2.579 0.8764 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H11 compound treatment -0.458 -0.49048 -0.9932 0.588 0.55405 1.3636 -0.222 -0.25637 -0.6807 -0.1792 -0.0985 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H12 compound treatment -0.04 -0.072478 -0.1468 -0.067 -0.10095 -0.2484 -0.214 -0.24837 -0.6595 -0.6089 -0.8459 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H13 compound treatment 0.45 0.41752 0.8455 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 0.3694 0.4071 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H14 compound treatment 0.444 0.41152 0.8333 -0.077 -0.11095 -0.273 -0.231 -0.26537 -0.7046 -0.0834 -0.0741 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H15 compound treatment -0.364 -0.39648 -0.8028 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.8096 -0.8916 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H16 compound treatment -0.357 -0.38948 -0.7887 -0.167 -0.20095 -0.4945 -0.091 -0.12537 -0.3329 -0.9331 -0.9438 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H17 compound treatment -0.19 -0.22248 -0.4505 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.4883 -0.8811 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H18 compound treatment -0.684 -0.71648 -1.4508 0.125 0.091054 0.2241 -0.333 -0.36737 -0.9755 -1.2714 -0.7214 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H19 mock treatment 0.412 0.37952 0.7685 0.03 -0.0039463 -0.0097 -0.529 -0.56337 -1.4959 -0.4256 -0.253 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H20 mock treatment -0.3 -0.33248 -0.6732 -0.333 -0.36695 -0.9031 -0.267 -0.30137 -0.8002 -1.3721 -0.993 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H21 compound treatment -0.174 -0.20648 -0.4181 0.25 0.21605 0.5317 -0.04 -0.074374 -0.1975 -0.0484 -0.0687 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H22 compound treatment -1.143 -1.1755 -2.3803 -0.476 -0.50995 -1.255 -0.294 -0.32837 -0.8719 -2.6022 -0.92 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H23 compound treatment -0.192 -0.22448 -0.4546 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.3471 0.2805 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 H24 compound treatment -0.286 -0.31848 -0.6449 -0.062 -0.095946 -0.2361 0.133 0.098626 0.2619 -0.3575 -0.4863 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I01 compound treatment -0.684 -0.71648 -1.4508 0.188 0.15405 0.3791 -0.462 -0.49637 -1.318 -1.3797 -0.6911 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I02 compound treatment -0.125 -0.15748 -0.3189 -0.263 -0.29695 -0.7308 0.429 0.39463 1.0478 -0.0011 -8.0E-4 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I03 compound treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.593 -0.8805 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I04 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.2152 0.4039 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I05 mock treatment 0.224 0.19152 0.3878 -0.2 -0.23395 -0.5758 0.214 0.17963 0.477 0.1669 0.1981 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I06 mock treatment -0.087 -0.11948 -0.2419 0.2 0.16605 0.4087 -0.071 -0.10537 -0.2798 -0.0653 -0.1184 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I07 compound treatment -0.471 -0.50348 -1.0195 0.0 -0.033946 -0.0835 -0.062 -0.096374 -0.2559 -0.7846 -0.7441 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I08 compound treatment 0.857 0.82452 1.6696 0.6 0.56605 1.3931 0.75 0.71563 1.9002 2.8653 0.9922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I09 compound treatment -0.857 -0.88948 -1.8011 -0.4 -0.43395 -1.068 -1.083 -1.1174 -2.9669 -3.3694 -0.9279 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I10 compound treatment 0.2 0.16752 0.3392 -0.286 -0.31995 -0.7874 -0.083 -0.11737 -0.3117 -0.4387 -0.4809 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I11 compound treatment 0.0 -0.032478 -0.0658 0.017 -0.016946 -0.0417 0.077 0.042626 0.1132 0.0033 0.024 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I12 compound treatment 0.167 0.13452 0.2724 -0.2 -0.23395 -0.5758 0.545 0.51063 1.3558 0.6077 0.4056 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I13 compound treatment -0.056 -0.088478 -0.1792 -0.238 -0.27195 -0.6693 -0.071 -0.10537 -0.2798 -0.6514 -0.8718 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I14 compound treatment 0.0 -0.032478 -0.0658 -0.353 -0.38695 -0.9523 -0.571 -0.60537 -1.6074 -1.5158 -0.8108 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I15 compound treatment 0.357 0.32452 0.6571 0.077 0.043054 0.106 0.286 0.25163 0.6681 0.8263 0.8762 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I16 compound treatment 0.0 -0.032478 -0.0658 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 -0.4231 -0.7212 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I17 compound treatment 0.6 0.56752 1.1492 0.4 0.36605 0.9009 0.231 0.19663 0.5221 1.485 0.9576 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I18 compound treatment -1.05 -1.0825 -2.1919 -0.7 -0.73395 -1.8063 -0.5 -0.53437 -1.4189 -3.1276 -0.9851 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I19 compound treatment 0.533 0.50052 1.0135 0.7 0.66605 1.6392 0.625 0.59063 1.5683 2.437 0.9808 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I20 compound treatment -0.071 -0.10348 -0.2095 0.091 0.057054 0.1404 -0.538 -0.57237 -1.5198 -0.9174 -0.5955 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I21 mock treatment -0.5 -0.53248 -1.0782 0.1 0.066054 0.1626 -0.231 -0.26537 -0.7046 -0.9355 -0.7206 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I22 mock treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.5 -0.53437 -1.4189 -1.164 -0.7675 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I23 compound treatment 1.0 0.96752 1.9592 1.364 1.3301 2.7892 1.538 1.5036 3.1791 4.5769 0.982 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 I24 compound treatment -0.148 -0.18048 -0.3655 0.0 -0.033946 -0.0835 0.455 0.42063 1.1169 0.3856 0.3273 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J01 compound treatment 0.063 0.030522 0.0618 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.0422 0.8424 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J02 compound treatment 0.267 0.23452 0.4749 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.2827 0.571 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J03 compound treatment 0.0 -0.032478 -0.0658 0.417 0.38305 0.9427 -0.071 -0.10537 -0.2798 0.3448 0.3498 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J04 compound treatment 0.059 0.026522 0.0537 -0.091 -0.12495 -0.3075 -0.077 -0.11137 -0.2957 -0.3173 -0.7378 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J05 mock treatment 0.356 0.32352 0.6551 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.4066 0.6013 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J06 mock treatment -0.091 -0.12348 -0.25 0.0 -0.033946 -0.0835 -0.143 -0.17737 -0.471 -0.4645 -0.8606 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J07 compound treatment -1.105 -1.1375 -2.3033 -0.909 -0.94295 -2.3206 -0.762 -0.79637 -2.1146 -3.8905 -0.9991 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J08 compound treatment 1.0 0.96752 1.9592 0.909 0.87505 2.1535 0.867 0.83263 2.2108 3.6509 0.9987 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J09 compound treatment 0.231 0.19852 0.402 0.083 0.049054 0.1207 0.071 0.036626 0.0973 0.3579 0.8308 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J10 compound treatment 0.375 0.34252 0.6936 -0.214 -0.24795 -0.6102 -0.437 -0.47137 -1.2516 -0.6745 -0.4336 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J11 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.246 0.543 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J12 compound treatment 0.133 0.10052 0.2036 -0.062 -0.095946 -0.2361 0.143 0.10863 0.2884 0.1477 0.3478 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J13 compound treatment 0.25 0.21752 0.4405 0.154 0.12005 0.2955 0.471 0.43663 1.1593 1.0942 0.8583 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J14 compound treatment -0.05 -0.082478 -0.167 0.2 0.16605 0.4087 0.0 -0.034374 -0.0913 0.0868 0.1926 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J15 compound treatment -0.214 -0.24648 -0.4991 0.182 0.14805 0.3644 1.267 1.2326 2.9027 1.5981 0.5385 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J16 compound treatment 0.632 0.59952 1.214 0.917 0.88305 2.1732 0.5 0.46563 1.2364 2.6694 0.9604 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J17 compound treatment -0.026 -0.058478 -0.1184 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0421 -0.2167 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J18 compound treatment -0.067 -0.099478 -0.2014 0.455 0.42105 1.0362 0.267 0.23263 0.6177 0.8386 0.6856 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J19 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 -0.111 -0.14537 -0.386 -0.5838 -0.8709 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J20 compound treatment 1.0 0.96752 1.9592 0.636 0.60205 1.4817 0.667 0.63263 1.6798 2.9564 0.9935 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J21 mock treatment -0.231 -0.26348 -0.5335 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.409 -0.7467 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J22 mock treatment -0.25 -0.28248 -0.572 0.478 0.44405 1.0928 -0.467 -0.50137 -1.3313 -0.4679 -0.2578 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J23 compound treatment 0.533 0.50052 1.0135 0.5 0.46605 1.147 0.714 0.67963 1.8046 2.2892 0.9674 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 J24 compound treatment -0.333 -0.36548 -0.7401 -0.2 -0.23395 -0.5758 -0.143 -0.17737 -0.471 -1.0316 -0.9831 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K01 compound treatment 0.563 0.53052 1.0743 0.182 0.14805 0.3644 0.167 0.13263 0.3522 1.0339 0.8705 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K02 compound treatment 0.333 0.30052 0.6085 0.273 0.23905 0.5883 0.182 0.14763 0.392 0.9173 0.9834 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K03 compound treatment -0.062 -0.094478 -0.1913 0.273 0.23905 0.5883 0.091 0.056626 0.1504 0.316 0.4964 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K04 compound treatment 0.286 0.25352 0.5134 0.273 0.23905 0.5883 0.364 0.32963 0.8752 1.1414 0.9731 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K05 compound treatment 0.05 0.017522 0.0355 0.182 0.14805 0.3644 0.333 0.29863 0.7929 0.6886 0.7885 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K06 compound treatment -0.273 -0.30548 -0.6186 0.214 0.18005 0.4431 0.462 0.42763 1.1355 0.5543 0.4055 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K07 mock treatment -0.067 -0.099478 -0.2014 -0.091 -0.12495 -0.3075 0.316 0.28163 0.7478 0.1379 0.1655 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K08 mock treatment 0.167 0.13452 0.2724 -0.1 -0.13395 -0.3296 -0.083 -0.11737 -0.3117 -0.213 -0.4025 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K09 compound treatment -0.308 -0.34048 -0.6894 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.7442 -0.9193 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K10 compound treatment 0.364 0.33152 0.6713 0.077 0.043054 0.106 0.438 0.40363 1.0717 1.0675 0.8412 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K11 compound treatment 0.0 -0.032478 -0.0658 0.308 0.27405 0.6745 0.231 0.19663 0.5221 0.6529 0.7632 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K12 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.417 0.38263 1.016 0.9735 0.7749 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K13 compound treatment 0.125 0.092522 0.1874 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.1365 0.5434 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K14 compound treatment 0.176 0.14352 0.2906 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.3357 0.9427 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K15 mock treatment -0.125 -0.15748 -0.3189 0.091 0.057054 0.1404 0.167 0.13263 0.3522 0.1003 0.2024 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K16 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.3614 -0.8987 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K17 compound treatment 0.714 0.68152 1.38 0.6 0.56605 1.3931 0.692 0.65763 1.7462 2.6092 0.9937 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K18 compound treatment 0.207 0.17452 0.3534 0.444 0.41005 1.0092 1.846 1.8116 3.4344 2.7695 0.77 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K19 compound treatment 0.308 0.27552 0.5579 0.083 0.049054 0.1207 0.444 0.40963 1.0877 1.0198 0.8302 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K20 compound treatment -0.083 -0.11548 -0.2338 -0.1 -0.13395 -0.3296 -0.25 -0.28437 -0.7551 -0.7613 -0.8889 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K21 compound treatment 0.462 0.42952 0.8698 0.0 -0.033946 -0.0835 0.25 0.21563 0.5725 0.7845 0.751 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K22 compound treatment -0.421 -0.45348 -0.9183 0.071 0.037054 0.0912 -0.154 -0.18837 -0.5002 -0.7663 -0.7301 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K23 mock treatment 0.0 -0.032478 -0.0658 -0.4 -0.43395 -1.068 -0.083 -0.11737 -0.3117 -0.8345 -0.7488 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 K24 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.3755 -0.8952 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L01 compound treatment 0.118 0.085522 0.1732 0.167 0.13305 0.3275 0.091 0.056626 0.1504 0.3758 0.9401 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L02 compound treatment 0.0 -0.032478 -0.0658 0.2 0.16605 0.4087 -0.091 -0.12537 -0.3329 0.0058 0.0109 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L03 compound treatment 0.368 0.33552 0.6794 0.308 0.27405 0.6745 0.364 0.32963 0.8752 1.287 0.9922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L04 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2114 -0.9278 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L05 compound treatment 1.24 1.2075 2.1936 0.417 0.38305 0.9427 0.417 0.38263 1.016 2.3973 0.9239 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L06 compound treatment 0.318 0.28552 0.5782 1.091 1.0571 2.4928 0.833 0.79863 2.1205 2.9973 0.9019 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L07 mock treatment -0.133 -0.16548 -0.3351 0.222 0.18805 0.4628 0.188 0.15363 0.4079 0.3093 0.4405 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L08 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3061 -0.8135 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L09 compound treatment 0.125 0.092522 0.1874 -0.143 -0.17695 -0.4355 -0.077 -0.11137 -0.2957 -0.314 -0.562 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L10 compound treatment -0.118 -0.15048 -0.3047 -0.077 -0.11095 -0.273 0.083 0.048626 0.1291 -0.259 -0.6037 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L11 compound treatment 1.053 1.0205 2.0153 0.571 0.53705 1.3217 0.5 0.46563 1.2364 2.6404 0.9748 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L12 compound treatment 0.412 0.37952 0.7685 0.5 0.46605 1.147 0.467 0.43263 1.1487 1.7691 0.985 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L13 compound treatment 0.529 0.49652 1.0054 0.286 0.25205 0.6203 0.4 0.36563 0.9708 1.4991 0.9804 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L14 compound treatment -0.067 -0.099478 -0.2014 -0.273 -0.30695 -0.7554 -0.4 -0.43437 -1.1534 -1.2183 -0.8744 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L15 mock treatment 0.333 0.30052 0.6085 0.231 0.19705 0.485 0.333 0.29863 0.7929 1.0891 0.9803 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L16 mock treatment -0.333 -0.36548 -0.7401 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.8072 -0.8582 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L17 compound treatment 1.5 1.4675 2.4005 0.727 0.69305 1.7056 1.083 1.0486 2.6778 3.9167 0.984 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L18 compound treatment 0.455 0.42252 0.8556 0.417 0.38305 0.9427 0.417 0.38263 1.016 1.6248 0.9976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L19 compound treatment 0.059 0.026522 0.0537 -0.52 -0.55395 -1.3633 -0.412 -0.44637 -1.1852 -1.4404 -0.797 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L20 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.0498 0.9846 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L21 compound treatment -0.2 -0.23248 -0.4708 0.25 0.21605 0.5317 0.071 0.036626 0.0973 0.0913 0.1274 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L22 compound treatment -0.143 -0.17548 -0.3553 0.231 0.19705 0.485 0.154 0.11963 0.3176 0.2582 0.3798 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L23 mock treatment 0.176 0.14352 0.2906 -0.071 -0.10495 -0.2583 -0.077 -0.11137 -0.2957 -0.1521 -0.3113 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 L24 mock treatment -0.4 -0.43248 -0.8757 -0.154 -0.18795 -0.4625 -0.143 -0.17737 -0.471 -1.0446 -0.9525 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M01 compound treatment 0.438 0.40552 0.8212 0.313 0.27905 0.6868 -0.308 -0.34237 -0.9091 0.3457 0.2462 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M02 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.375 0.34063 0.9044 0.5653 0.616 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M03 compound treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 -0.071 -0.10537 -0.2798 -0.2873 -0.7053 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M04 compound treatment 0.4 0.36752 0.7442 0.5 0.46605 1.147 0.538 0.50363 1.3372 1.8639 0.9746 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M05 compound treatment 0.737 0.70452 1.4266 1.0 0.96605 2.3775 0.643 0.60863 1.616 3.1293 0.9751 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M06 compound treatment 0.348 0.31552 0.6389 0.273 0.23905 0.5883 0.333 0.29863 0.7929 1.1663 0.9918 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M07 compound treatment -0.056 -0.088478 -0.1792 -0.182 -0.21595 -0.5315 -0.235 -0.26937 -0.7153 -0.8232 -0.9057 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M08 compound treatment 1.267 1.2345 2.2171 0.538 0.50405 1.2405 1.385 1.3506 3.0301 3.7457 0.9473 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M09 mock treatment -0.077 -0.10948 -0.2217 0.091 0.057054 0.1404 -0.167 -0.20137 -0.5347 -0.3556 -0.5971 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M10 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.444 0.40963 1.0877 0.6972 0.6283 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M11 compound treatment 0.429 0.39652 0.8029 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.1872 0.9256 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M12 compound treatment 0.148 0.11552 0.2339 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.1885 0.8557 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M13 mock treatment -0.333 -0.36548 -0.7401 0.063 0.029054 0.0715 -0.417 -0.45137 -1.1985 -1.078 -0.7643 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M14 mock treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.333 0.29863 0.7929 0.6302 0.7201 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M15 compound treatment -0.059 -0.091478 -0.1852 0.3 0.26605 0.6548 0.5 0.46563 1.2364 0.9849 0.6979 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M16 compound treatment 1.0 0.96752 1.9592 1.636 1.6021 3.0281 1.143 1.1086 2.7551 4.47 0.9849 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M17 compound treatment 0.596 0.56352 1.1411 0.182 0.14805 0.3644 0.077 0.042626 0.1132 0.9345 0.7767 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M18 compound treatment 1.44 1.4075 2.3563 1.455 1.4211 2.8745 1.333 1.2986 2.9754 4.7379 0.9951 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M19 compound treatment -0.071 -0.10348 -0.2095 -0.091 -0.12495 -0.3075 -0.375 -0.40937 -1.087 -0.9261 -0.806 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M20 compound treatment 0.2 0.16752 0.3392 0.308 0.27405 0.6745 0.357 0.32263 0.8567 1.0798 0.9457 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M21 compound treatment -0.077 -0.10948 -0.2217 -0.1 -0.13395 -0.3296 -0.167 -0.20137 -0.5347 -0.627 -0.9413 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M22 compound treatment -1.36 -1.3925 -2.8197 -1.615 -1.6489 -4.0581 -2.053 -2.0874 -5.5425 -7.1709 -0.9657 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M23 compound treatment -0.083 -0.11548 -0.2338 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.4945 -0.8414 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 M24 compound treatment 0.083 0.050522 0.1023 -0.333 -0.36695 -0.9031 0.167 0.13263 0.3522 -0.259 -0.2657 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N01 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.067 0.032626 0.0866 -0.0362 -0.2639 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N02 compound treatment 0.0 -0.032478 -0.0658 -0.429 -0.46295 -1.1393 0.25 0.21563 0.5725 -0.3652 -0.286 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N03 compound treatment 0.267 0.23452 0.4749 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 0.0553 0.0983 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N04 compound treatment -0.368 -0.40048 -0.8109 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.9243 -0.8604 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N05 compound treatment 0.269 0.23652 0.4789 0.182 0.14805 0.3644 0.25 0.21563 0.5725 0.8174 0.9841 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N06 compound treatment 0.3 0.26752 0.5417 0.087 0.053054 0.1306 0.214 0.17963 0.477 0.6635 0.9046 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N07 compound treatment -0.176 -0.20848 -0.4222 -0.182 -0.21595 -0.5315 -0.045 -0.079374 -0.2108 -0.6722 -0.9459 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N08 compound treatment 1.071 1.0385 2.0337 0.417 0.38305 0.9427 0.769 0.73463 1.9506 2.8446 0.9573 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N09 mock treatment -0.231 -0.26348 -0.5335 -0.083 -0.11695 -0.2878 -0.214 -0.24837 -0.6595 -0.855 -0.9544 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N10 mock treatment 0.071 0.038522 0.078 -0.833 -0.86695 -2.1336 -0.357 -0.39137 -1.0392 -1.7868 -0.7525 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N11 compound treatment 1.308 1.2755 2.2518 1.083 1.0491 2.483 1.143 1.1086 2.7551 4.3243 0.9966 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N12 compound treatment -0.143 -0.17548 -0.3553 -0.143 -0.17695 -0.4355 -0.385 -0.41937 -1.1135 -1.0995 -0.8815 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N13 mock treatment -0.294 -0.32648 -0.6611 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.9759 -0.9922 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N14 mock treatment 0.0 -0.032478 -0.0658 -0.545 -0.57895 -1.4248 -0.167 -0.20137 -0.5347 -1.1693 -0.7676 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N15 compound treatment 0.176 0.14352 0.2906 0.333 0.29905 0.736 1.462 1.4276 3.1072 2.3866 0.7443 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N16 compound treatment 0.565 0.53252 1.0783 0.417 0.38305 0.9427 0.786 0.75163 1.9957 2.3191 0.9441 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N17 compound treatment 0.1 0.067522 0.1367 0.545 0.51105 1.2577 0.083 0.048626 0.1291 0.8796 0.6917 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N18 compound treatment 0.394 0.36152 0.7321 0.087 0.053054 0.1306 0.2 0.16563 0.4398 0.7519 0.8704 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N19 compound treatment 2.882 2.8495 3.0671 0.833 0.79905 1.9665 -0.091 -0.12537 -0.3329 2.714 0.7418 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N20 compound treatment -0.467 -0.49948 -1.0114 0.0 -0.033946 -0.0835 -0.385 -0.41937 -1.1135 -1.2751 -0.8463 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N21 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.154 0.11963 0.3176 0.8076 0.6776 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N22 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.6351 -0.871 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N23 compound treatment 0.385 0.35252 0.7138 0.333 0.29905 0.736 0.353 0.31863 0.846 1.3255 0.9972 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 N24 compound treatment -0.4 -0.43248 -0.8757 -0.077 -0.11095 -0.273 -0.154 -0.18837 -0.5002 -0.952 -0.9112 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O01 compound treatment 0.565 0.53252 1.0783 0.385 0.35105 0.864 0.231 0.19663 0.5221 1.4228 0.9633 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O02 compound treatment 0.529 0.49652 1.0054 0.091 0.057054 0.1404 0.273 0.23863 0.6336 1.0274 0.8585 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O03 compound treatment 0.067 0.034522 0.0699 0.083 0.049054 0.1207 -0.25 -0.28437 -0.7551 -0.3259 -0.4244 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O04 compound treatment 0.071 0.038522 0.078 0.5 0.46605 1.147 0.455 0.42063 1.1169 1.3521 0.8436 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O05 compound treatment -0.2 -0.23248 -0.4708 -0.1 -0.13395 -0.3296 -0.083 -0.11737 -0.3117 -0.642 -0.9821 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O06 compound treatment -0.31 -0.34248 -0.6935 -0.222 -0.25595 -0.6299 -0.071 -0.10537 -0.2798 -0.9256 -0.9467 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O07 compound treatment 0.385 0.35252 0.7138 -0.083 -0.11695 -0.2878 0.333 0.29863 0.7929 0.7038 0.6369 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O08 compound treatment 0.308 0.27552 0.5579 0.636 0.60205 1.4817 0.417 0.38263 1.016 1.7641 0.9378 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O09 compound treatment 0.133 0.10052 0.2036 0.5 0.46605 1.147 0.333 0.29863 0.7929 1.2375 0.8782 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O10 compound treatment 0.353 0.32052 0.649 -0.091 -0.12495 -0.3075 1.071 1.0366 2.6619 1.734 0.6289 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O11 mock treatment 0.0 -0.032478 -0.0658 -0.231 -0.26495 -0.652 0.0 -0.034374 -0.0913 -0.4671 -0.706 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O12 mock treatment -0.429 -0.46148 -0.9345 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.6404 -0.6794 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O13 compound treatment -1.773 -1.8055 -3.656 -1.533 -1.5669 -3.8563 -1.692 -1.7264 -4.5839 -6.9838 -0.9951 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O14 compound treatment -0.059 -0.091478 -0.1852 -0.2 -0.23395 -0.5758 0.091 0.056626 0.1504 -0.3525 -0.5657 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O15 compound treatment -0.067 -0.099478 -0.2014 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 -0.3669 -0.5873 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O16 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 0.1677 0.3707 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O17 compound treatment -0.12 -0.15248 -0.3088 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.4085 -0.9175 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O18 compound treatment -0.138 -0.17048 -0.3452 0.214 0.18005 0.4431 0.308 0.27363 0.7265 0.476 0.5183 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O19 compound treatment 2.077 2.0445 2.7443 1.0 0.96605 2.3775 2.286 2.2516 3.7231 5.1066 0.9819 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O20 compound treatment 0.286 0.25352 0.5134 0.727 0.69305 1.7056 0.923 0.88863 2.3595 2.6434 0.8941 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O21 compound treatment 1.0 0.96752 1.9592 0.75 0.71605 1.7622 1.846 1.8116 3.4344 4.1314 0.9544 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O22 compound treatment -2.4 -2.4325 -4.9256 -0.25 -0.28395 -0.6988 0.071 0.036626 0.0973 -3.1911 -0.6413 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O23 compound treatment -0.158 -0.19048 -0.3857 0.077 0.043054 0.106 0.077 0.042626 0.1132 -0.0962 -0.2313 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 O24 compound treatment -0.214 -0.24648 -0.4991 -0.067 -0.10095 -0.2484 0.231 0.19663 0.5221 -0.1302 -0.1704 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P01 compound treatment -1.714 -1.7465 -3.5365 -0.875 -0.90895 -2.237 -1.818 -1.8524 -4.9185 -6.173 -0.9559 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P02 compound treatment 0.267 0.23452 0.4749 0.667 0.63305 1.558 0.8 0.76563 2.0329 2.3474 0.9011 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P03 compound treatment 0.625 0.59252 1.1998 0.308 0.27405 0.6745 1.0 0.96563 2.564 2.5624 0.8805 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P04 compound treatment 0.267 0.23452 0.4749 0.118 0.084054 0.2069 0.455 0.42063 1.1169 1.0384 0.8435 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P05 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1534 0.3352 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P06 compound treatment -0.038 -0.070478 -0.1427 -0.833 -0.86695 -2.1336 -1.083 -1.1174 -2.9669 -3.0272 -0.8277 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P07 compound treatment 0.313 0.28052 0.568 0.25 0.21605 0.5317 0.188 0.15363 0.4079 0.8705 0.9908 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P08 compound treatment 0.467 0.43452 0.8799 0.333 0.29905 0.736 0.417 0.38263 1.016 1.5195 0.9916 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P09 compound treatment -0.25 -0.28248 -0.572 0.143 0.10905 0.2684 0.071 0.036626 0.0973 -0.1191 -0.1864 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P10 compound treatment 0.789 0.75652 1.5319 0.429 0.39505 0.9722 0.615 0.58063 1.5417 2.3359 0.9811 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P11 mock treatment -0.333 -0.36548 -0.7401 0.143 0.10905 0.2684 -0.071 -0.10537 -0.2798 -0.4339 -0.5193 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P12 mock treatment -0.36 -0.39248 -0.7947 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.6607 -0.7859 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P13 compound treatment 0.136 0.10352 0.2096 -0.118 -0.15195 -0.3739 -0.182 -0.21637 -0.5745 -0.4266 -0.5951 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P14 compound treatment -1.0 -1.0325 -2.0907 -1.267 -1.3009 -3.2017 -1.091 -1.1254 -2.9881 -4.7808 -0.9851 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P15 compound treatment 0.056 0.023522 0.0476 -0.286 -0.31995 -0.7874 0.0 -0.034374 -0.0913 -0.4798 -0.6042 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P16 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P17 compound treatment 0.286 0.25352 0.5134 0.273 0.23905 0.5883 0.273 0.23863 0.6336 1.0019 0.9963 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P18 compound treatment 0.185 0.15252 0.3088 -0.214 -0.24795 -0.6102 -0.562 -0.59637 -1.5835 -1.0882 -0.6309 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P19 compound treatment 1.667 1.6345 2.5138 0.852 0.81805 2.0133 1.429 1.3946 3.0747 4.3889 0.9857 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P20 compound treatment -0.278 -0.31048 -0.6287 -0.167 -0.20095 -0.4945 -0.214 -0.24837 -0.6595 -1.0293 -0.9928 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P21 compound treatment 0.444 0.41152 0.8333 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 0.177 0.1874 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P22 compound treatment 1.6 1.5675 2.4699 0.933 0.89905 2.2126 0.923 0.88863 2.3595 4.0657 0.999 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P23 compound treatment 0.364 0.33152 0.6713 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 0.1778 0.2429 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2293 P24 compound treatment -0.222 -0.25448 -0.5153 0.429 0.39505 0.9722 0.214 0.17963 0.477 0.5392 0.4496 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A01 compound treatment 0.263 0.23052 0.4668 -0.467 -0.50095 -1.2329 -0.286 -0.32037 -0.8507 -0.9334 -0.595 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A02 compound treatment 0.176 0.14352 0.2906 0.077 0.043054 0.106 -0.6 -0.63437 -1.6844 -0.7435 -0.4342 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A03 compound treatment -0.053 -0.085478 -0.1731 0.364 0.33005 0.8123 0.857 0.82263 2.1843 1.6301 0.6976 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A04 compound treatment -0.278 -0.31048 -0.6287 0.0 -0.033946 -0.0835 -0.385 -0.41937 -1.1135 -1.0541 -0.8226 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A05 compound treatment 0.474 0.44152 0.8941 0.0 -0.033946 -0.0835 0.385 0.35063 0.931 1.0055 0.7773 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A06 compound treatment 0.474 0.44152 0.8941 0.818 0.78405 1.9296 1.154 1.1196 2.7688 3.2288 0.9248 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A07 compound treatment -0.118 -0.15048 -0.3047 -0.545 -0.57895 -1.4248 -0.706 -0.74037 -1.9659 -2.1335 -0.8719 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A08 compound treatment -0.867 -0.89948 -1.8214 -0.5 -0.53395 -1.3141 -0.714 -0.74837 -1.9871 -2.9575 -0.9862 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A09 compound treatment -0.077 -0.10948 -0.2217 0.1 0.066054 0.1626 -0.154 -0.18837 -0.5002 -0.3229 -0.5658 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A10 compound treatment 0.348 0.31552 0.6389 -0.385 -0.41895 -1.031 -0.937 -0.97137 -2.5792 -1.7155 -0.6019 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A11 compound treatment 0.231 0.19852 0.402 0.182 0.14805 0.3644 0.077 0.042626 0.1132 0.5078 0.9162 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A12 compound treatment -0.077 -0.10948 -0.2217 0.077 0.043054 0.106 0.5 0.46563 1.2364 0.647 0.5133 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A13 mock treatment -0.2 -0.23248 -0.4708 0.267 0.23305 0.5736 -0.154 -0.18837 -0.5002 -0.2294 -0.2564 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A14 mock treatment -0.111 -0.14348 -0.2905 0.077 0.043054 0.106 -0.364 -0.39837 -1.0578 -0.7173 -0.6508 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A15 compound treatment 0.5 0.46752 0.9467 0.273 0.23905 0.5883 0.4 0.36563 0.9708 1.4468 0.9788 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A16 compound treatment 0.188 0.15552 0.3149 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.0612 -0.1316 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A17 compound treatment 0.564 0.53152 1.0763 0.3 0.26605 0.6548 0.385 0.35063 0.931 1.5369 0.9811 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A18 compound treatment -0.118 -0.15048 -0.3047 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.1476 -0.4244 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A19 compound treatment -0.087 -0.11948 -0.2419 -0.583 -0.61695 -1.5183 -1.25 -1.2844 -3.4103 -2.9852 -0.798 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A20 compound treatment 0.533 0.50052 1.0135 0.7 0.66605 1.6392 0.846 0.81163 2.1551 2.7758 0.9601 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A21 compound treatment 0.385 0.35252 0.7138 2.3 2.2661 3.4589 2.769 2.7346 3.9695 4.7009 0.8848 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A22 compound treatment -0.067 -0.099478 -0.2014 0.545 0.51105 1.2577 0.103 0.068626 0.1822 0.7151 0.5557 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A23 compound treatment 0.857 0.82452 1.6696 0.727 0.69305 1.7056 0.929 0.89463 2.3754 3.3202 0.986 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 A24 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.333 -0.36737 -0.9755 -0.4121 -0.3997 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B01 compound treatment 0.235 0.20252 0.4101 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.3731 0.7005 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B02 compound treatment -0.2 -0.23248 -0.4708 0.3 0.26605 0.6548 -0.167 -0.20137 -0.5347 -0.2025 -0.2092 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B03 compound treatment 0.0 -0.032478 -0.0658 -0.333 -0.36695 -0.9031 -0.154 -0.18837 -0.5002 -0.8481 -0.8199 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B04 compound treatment 0.25 0.21752 0.4405 1.5 1.4661 2.9146 -0.053 -0.087374 -0.232 1.8031 0.6098 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B05 compound treatment 0.154 0.12152 0.2461 0.636 0.60205 1.4817 0.75 0.71563 1.9002 2.0946 0.8648 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B06 compound treatment 0.622 0.58952 1.1937 0.818 0.78405 1.9296 0.867 0.83263 2.2108 3.0797 0.9721 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B07 compound treatment 0.467 0.43452 0.8799 0.4 0.36605 0.9009 -0.143 -0.17737 -0.471 0.7562 0.5625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B08 compound treatment 1.875 1.8425 2.6382 0.667 0.63305 1.558 1.786 1.7516 3.3886 4.3791 0.9586 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B09 compound treatment -0.308 -0.34048 -0.6894 -0.25 -0.28395 -0.6988 -0.071 -0.10537 -0.2798 -0.963 -0.9435 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B10 compound treatment -0.056 -0.088478 -0.1792 0.167 0.13305 0.3275 -0.214 -0.24837 -0.6595 -0.2951 -0.3895 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B11 compound treatment 0.786 0.75352 1.5258 0.769 0.73505 1.809 1.133 1.0986 2.7425 3.5087 0.9686 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B12 compound treatment -0.2 -0.23248 -0.4708 -0.077 -0.11095 -0.273 0.333 0.29863 0.7929 0.0284 0.0295 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B13 mock treatment 0.056 0.023522 0.0476 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.1627 0.4901 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B14 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.231 -0.26537 -0.7046 -0.493 -0.6919 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B15 compound treatment -0.158 -0.19048 -0.3857 -0.231 -0.26495 -0.652 -0.154 -0.18837 -0.5002 -0.8879 -0.9781 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B16 compound treatment 1.158 1.1255 2.1189 0.917 0.88305 2.1732 0.762 0.72763 1.932 3.5935 0.9988 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B17 compound treatment 1.143 1.1105 2.1047 1.0 0.96605 2.3775 0.857 0.82263 2.1843 3.8489 0.9987 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B18 compound treatment 0.837 0.80452 1.6291 1.182 1.1481 2.5991 1.5 1.4656 3.1436 4.2561 0.969 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B19 compound treatment 2.563 2.5305 2.9548 2.545 2.5111 3.5808 0.95 0.91563 2.4312 5.177 0.9879 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B20 compound treatment -0.071 -0.10348 -0.2095 -0.556 -0.58995 -1.4519 -0.071 -0.10537 -0.2798 -1.1208 -0.7505 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B21 compound treatment -0.5 -0.53248 -1.0782 0.077 0.043054 0.106 0.067 0.032626 0.0866 -0.5113 -0.4705 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B22 compound treatment 0.353 0.32052 0.649 -0.083 -0.11695 -0.2878 -0.143 -0.17737 -0.471 -0.0634 -0.0744 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B23 compound treatment 0.857 0.82452 1.6696 0.917 0.88305 2.1732 1.071 1.0366 2.6619 3.7555 0.983 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 B24 compound treatment 0.2 0.16752 0.3392 0.143 0.10905 0.2684 0.583 0.54863 1.4567 1.1918 0.7843 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C01 compound treatment 2.882 2.8495 3.0671 1.5 1.4661 2.9146 1.727 1.6926 3.3419 5.383 0.9984 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C02 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 -0.2886 -0.485 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C03 compound treatment -0.067 -0.099478 -0.2014 -0.273 -0.30695 -0.7554 -0.3 -0.33437 -0.8878 -1.065 -0.9003 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C04 compound treatment -0.333 -0.36548 -0.7401 -0.136 -0.16995 -0.4182 -0.182 -0.21637 -0.5745 -1.0005 -0.9751 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C05 compound treatment 2.304 2.2715 2.8495 1.364 1.3301 2.7892 1.636 1.6016 3.2662 5.1412 0.9975 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C06 compound treatment -0.071 -0.10348 -0.2095 -0.286 -0.31995 -0.7874 -0.214 -0.24837 -0.6595 -0.9563 -0.9123 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C07 compound treatment 0.923 0.89052 1.8032 0.833 0.79905 1.9665 0.933 0.89863 2.3861 3.5541 0.9929 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C08 compound treatment 0.071 0.038522 0.078 0.727 0.69305 1.7056 1.154 1.1196 2.7688 2.6284 0.808 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C09 compound treatment 1.412 1.3795 2.335 0.333 0.29905 0.736 0.231 0.19663 0.5221 2.0745 0.8287 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C10 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.462 0.42763 1.1355 1.1539 0.7793 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C11 mock treatment 0.158 0.12552 0.2542 -0.083 -0.11695 -0.2878 -0.077 -0.11137 -0.2957 -0.1902 -0.3924 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C12 mock treatment 0.313 0.28052 0.568 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.0103 -0.0135 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C13 compound treatment 0.75 0.71752 1.4529 0.333 0.29905 0.736 0.545 0.51063 1.3558 2.0466 0.9657 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C14 compound treatment 0.412 0.37952 0.7685 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 0.2007 0.2386 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C15 mock treatment -0.062 -0.094478 -0.1913 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.4487 -0.8339 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C16 mock treatment -0.067 -0.099478 -0.2014 -0.174 -0.20795 -0.5118 0.0 -0.034374 -0.0913 -0.4645 -0.8331 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C17 compound treatment 0.444 0.41152 0.8333 0.727 0.69305 1.7056 0.583 0.54863 1.4567 2.3069 0.9641 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C18 compound treatment -0.276 -0.30848 -0.6246 0.357 0.32305 0.795 0.714 0.67963 1.8046 1.1403 0.5512 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C19 compound treatment 0.714 0.68152 1.38 0.833 0.79905 1.9665 0.571 0.53663 1.4249 2.7548 0.9862 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C20 compound treatment 0.133 0.10052 0.2036 0.818 0.78405 1.9296 1.462 1.4276 3.1072 3.0255 0.8259 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C21 compound treatment 0.625 0.59252 1.1998 0.154 0.12005 0.2955 0.538 0.50363 1.3372 1.6354 0.8982 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C22 compound treatment 0.643 0.61052 1.2363 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.8602 0.6885 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C23 compound treatment -0.25 -0.28248 -0.572 0.313 0.27905 0.6868 -0.083 -0.11737 -0.3117 -0.1137 -0.1201 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 C24 compound treatment 0.118 0.085522 0.1732 0.615 0.58105 1.43 0.846 0.81163 2.1551 2.1698 0.8371 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D01 compound treatment 0.25 0.21752 0.4405 0.471 0.43705 1.0756 0.091 0.056626 0.1504 0.9621 0.8209 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D02 compound treatment -0.429 -0.46148 -0.9345 -0.286 -0.31995 -0.7874 -0.364 -0.39837 -1.0578 -1.6048 -0.993 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D03 compound treatment -0.167 -0.19948 -0.4039 -0.154 -0.18795 -0.4625 0.273 0.23863 0.6336 -0.1344 -0.1524 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D04 compound treatment 1.25 1.2175 2.2023 1.0 0.96605 2.3775 1.167 1.1326 2.7849 4.252 0.9951 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D05 compound treatment 1.278 1.2455 2.2265 0.455 0.42105 1.0362 0.75 0.71563 1.9002 2.9808 0.96 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D06 compound treatment 0.033 5.225E-4 0.0011 -0.071 -0.10495 -0.2583 -1.133 -1.1674 -3.0997 -1.9381 -0.6231 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D07 compound treatment 1.143 1.1105 2.1047 0.2 0.16605 0.4087 0.846 0.81163 2.1551 2.6953 0.8866 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D08 compound treatment -0.632 -0.66448 -1.3455 -0.308 -0.34195 -0.8415 -0.357 -0.39137 -1.0392 -1.8627 -0.9819 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D09 compound treatment -0.187 -0.21948 -0.4444 -0.143 -0.17695 -0.4355 -0.077 -0.11137 -0.2957 -0.6787 -0.9852 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D10 compound treatment 0.118 0.085522 0.1732 0.143 0.10905 0.2684 0.308 0.27363 0.7265 0.6744 0.8497 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D11 mock treatment -0.35 -0.38248 -0.7745 0.143 0.10905 0.2684 0.077 0.042626 0.1132 -0.2269 -0.2742 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D12 mock treatment 0.105 0.072522 0.1469 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0161 -0.0841 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D13 compound treatment -0.333 -0.36548 -0.7401 -0.235 -0.26895 -0.6619 -0.5 -0.53437 -1.4189 -1.6286 -0.9404 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D14 compound treatment 2.067 2.0345 2.7394 1.25 1.2161 2.6734 1.5 1.4656 3.1436 4.94 0.9974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D15 mock treatment 0.5 0.46752 0.9467 -0.286 -0.31995 -0.7874 0.0 -0.034374 -0.0913 0.0393 0.0318 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D16 mock treatment -0.067 -0.099478 -0.2014 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.1567 0.3702 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D17 compound treatment 0.611 0.57852 1.1715 0.273 0.23905 0.5883 0.75 0.71563 1.9002 2.1131 0.9154 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D18 compound treatment -0.036 -0.068478 -0.1387 -0.625 -0.65895 -1.6217 -0.471 -0.50537 -1.3419 -1.7911 -0.8491 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D19 compound treatment -0.385 -0.41748 -0.8454 -0.56 -0.59395 -1.4617 -0.077 -0.11137 -0.2957 -1.5027 -0.8766 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D20 compound treatment 1.211 1.1785 2.1677 1.615 1.5811 3.0113 1.0 0.96563 2.564 4.4704 0.9912 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D21 compound treatment 0.063 0.030522 0.0618 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.1536 0.487 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D22 compound treatment 0.5 0.46752 0.9467 0.8 0.76605 1.8853 0.533 0.49863 1.324 2.3994 0.9634 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D23 compound treatment 0.625 0.59252 1.1998 0.714 0.68005 1.6736 0.571 0.53663 1.4249 2.4816 0.991 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 D24 compound treatment 1.143 1.1105 2.1047 1.118 1.0841 2.5252 0.929 0.89463 2.3754 4.0445 0.9972 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E01 mock treatment -0.071 -0.10348 -0.2095 0.75 0.71605 1.7622 0.154 0.11963 0.3176 1.0798 0.599 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E02 mock treatment -0.227 -0.25948 -0.5254 -0.25 -0.28395 -0.6988 -0.111 -0.14537 -0.386 -0.9297 -0.9727 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E03 compound treatment 0.579 0.54652 1.1067 0.4 0.36605 0.9009 0.625 0.59063 1.5683 2.0645 0.9737 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E04 compound treatment 0.375 0.34252 0.6936 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.5469 0.7631 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E05 compound treatment 0.648 0.61552 1.2464 0.5 0.46605 1.147 0.462 0.42763 1.1355 2.0374 0.9991 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E06 compound treatment -0.412 -0.44448 -0.9 0.091 0.057054 0.1404 0.077 0.042626 0.1132 -0.3732 -0.4066 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E07 compound treatment 1.08 1.0475 2.0428 0.583 0.54905 1.3512 0.333 0.29863 0.7929 2.4174 0.939 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E08 compound treatment 1.071 1.0385 2.0337 0.4 0.36605 0.9009 1.385 1.3506 3.0301 3.4437 0.9162 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E09 mock treatment 0.154 0.12152 0.2461 0.2 0.16605 0.4087 0.385 0.35063 0.931 0.9155 0.8752 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E10 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.032 -0.066374 -0.1762 -0.188 -0.9132 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E11 compound treatment -0.077 -0.10948 -0.2217 0.167 0.13305 0.3275 0.25 0.21563 0.5725 0.3916 0.5628 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E12 compound treatment 0.385 0.35252 0.7138 0.25 0.21605 0.5317 0.667 0.63263 1.6798 1.6889 0.8884 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E13 compound treatment 0.133 0.10052 0.2036 -0.429 -0.46295 -1.1393 0.385 0.35063 0.931 -0.0028 -0.0019 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E14 compound treatment -0.3 -0.33248 -0.6732 0.5 0.46605 1.147 0.0 -0.034374 -0.0913 0.2208 0.1656 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E15 compound treatment 0.5 0.46752 0.9467 0.1 0.066054 0.1626 0.467 0.43263 1.1487 1.3036 0.8706 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E16 compound treatment 0.188 0.15552 0.3149 0.545 0.51105 1.2577 -0.083 -0.11737 -0.3117 0.728 0.546 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E17 mock treatment 0.094 0.061522 0.1246 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.089 0.4738 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E18 mock treatment -0.053 -0.085478 -0.1731 0.1 0.066054 0.1626 -0.154 -0.18837 -0.5002 -0.2949 -0.5325 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E19 compound treatment 0.05 0.017522 0.0355 -0.5 -0.53395 -1.3141 -0.286 -0.32037 -0.8507 -1.2293 -0.7851 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E20 compound treatment 0.357 0.32452 0.6571 0.3 0.26605 0.6548 0.5 0.46563 1.2364 1.4712 0.9518 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E21 compound treatment 0.0 -0.032478 -0.0658 -0.273 -0.30695 -0.7554 0.071 0.036626 0.0973 -0.418 -0.5467 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E22 compound treatment 0.071 0.038522 0.078 0.545 0.51105 1.2577 0.08 0.045626 0.1211 0.8411 0.6644 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E23 compound treatment -0.375 -0.40748 -0.8251 0.167 0.13305 0.3275 0.133 0.098626 0.2619 -0.1361 -0.1471 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 E24 compound treatment 0.538 0.50552 1.0236 0.154 0.12005 0.2955 0.75 0.71563 1.9002 1.8586 0.8532 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F01 mock treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.0984 0.2842 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F02 mock treatment 0.133 0.10052 0.2036 -0.364 -0.39795 -0.9794 0.167 0.13263 0.3522 -0.2446 -0.2307 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F03 compound treatment 1.6 1.5675 2.4699 -0.154 -0.18795 -0.4625 -0.154 -0.18837 -0.5002 0.8702 0.3396 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F04 compound treatment 1.0 0.96752 1.9592 0.308 0.27405 0.6745 0.688 0.65363 1.7355 2.5225 0.9333 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F05 compound treatment 1.379 1.3465 2.3093 0.917 0.88305 2.1732 1.067 1.0326 2.6566 4.1218 0.9964 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F06 compound treatment 0.388 0.35552 0.7199 0.545 0.51105 1.2577 1.143 1.1086 2.7551 2.7324 0.8778 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F07 compound treatment 0.75 0.71752 1.4529 0.5 0.46605 1.147 0.737 0.70263 1.8656 2.5782 0.981 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F08 compound treatment 0.533 0.50052 1.0135 -0.267 -0.30095 -0.7406 0.077 0.042626 0.1132 0.2229 0.1768 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F09 mock treatment 0.143 0.11052 0.2238 0.308 0.27405 0.6745 0.231 0.19663 0.5221 0.82 0.93 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F10 mock treatment 0.176 0.14352 0.2906 -0.083 -0.11695 -0.2878 0.077 0.042626 0.1132 0.067 0.1578 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F11 compound treatment 0.429 0.39652 0.8029 0.5 0.46605 1.147 0.857 0.82263 2.1843 2.3869 0.92 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F12 compound treatment 0.529 0.49652 1.0054 0.214 0.18005 0.4431 0.75 0.71563 1.9002 1.9334 0.8808 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F13 compound treatment 0.056 0.023522 0.0476 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.2027 -0.6252 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F14 compound treatment 3.125 3.0925 3.1422 1.667 1.6331 3.0525 2.0 1.9656 3.5441 5.6227 0.9978 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F15 compound treatment 0.222 0.18952 0.3838 0.077 0.043054 0.106 1.167 1.1326 2.7849 1.8906 0.672 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F16 compound treatment -0.227 -0.25948 -0.5254 0.462 0.42805 1.0535 0.0 -0.034374 -0.0913 0.2522 0.2136 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F17 mock treatment 0.286 0.25352 0.5134 0.0 -0.033946 -0.0835 -0.158 -0.19237 -0.5108 -0.0468 -0.0641 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F18 mock treatment 0.186 0.15352 0.3109 0.091 0.057054 0.1404 0.071 0.036626 0.0973 0.3167 0.8928 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F19 compound treatment 0.938 0.90552 1.8336 0.182 0.14805 0.3644 0.45 0.41563 1.1036 1.9062 0.8781 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F20 compound treatment 0.765 0.73252 1.4833 0.583 0.54905 1.3512 0.714 0.67963 1.8046 2.6784 0.9925 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F21 compound treatment 0.615 0.58252 1.1796 0.833 0.79905 1.9665 0.308 0.27363 0.7265 2.2359 0.9295 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F22 compound treatment 0.278 0.24552 0.4972 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.5402 0.7444 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F23 compound treatment 1.647 1.6145 2.5009 1.286 1.2521 2.7111 2.133 2.0986 3.631 5.1055 0.9864 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 F24 compound treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 0.231 0.19663 0.5221 0.0597 0.0954 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G01 compound treatment 1.625 1.5925 2.4866 0.583 0.54905 1.3512 0.583 0.54863 1.4567 3.0568 0.9604 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G02 compound treatment -0.312 -0.34448 -0.6975 -0.182 -0.21595 -0.5315 -0.182 -0.21637 -0.5745 -1.0413 -0.9932 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G03 mock treatment -0.062 -0.094478 -0.1913 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.5666 -0.7759 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G04 mock treatment -0.125 -0.15748 -0.3189 0.385 0.35105 0.864 0.0 -0.034374 -0.0913 0.262 0.2831 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G05 compound treatment -0.219 -0.25148 -0.5092 -0.364 -0.39795 -0.9794 -0.25 -0.28437 -0.7551 -1.2954 -0.9686 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G06 compound treatment -0.667 -0.69948 -1.4164 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 -0.5906 -0.3946 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G07 compound treatment 0.769 0.73652 1.4914 1.083 1.0491 2.483 1.071 1.0366 2.6619 3.8315 0.974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G08 compound treatment 0.438 0.40552 0.8212 1.462 1.4281 2.8808 1.846 1.8116 3.4344 4.1201 0.9041 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G09 compound treatment 0.375 0.34252 0.6936 0.545 0.51105 1.2577 0.75 0.71563 1.9002 2.2236 0.9336 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G10 compound treatment 0.231 0.19852 0.402 -0.091 -0.12495 -0.3075 0.154 0.11963 0.3176 0.2379 0.3982 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G11 compound treatment -0.105 -0.13748 -0.2784 -0.235 -0.26895 -0.6619 -0.375 -0.40937 -1.087 -1.1704 -0.8984 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G12 compound treatment 0.056 0.023522 0.0476 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.1717 0.9381 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G13 compound treatment -0.062 -0.094478 -0.1913 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.3293 -0.9213 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G14 compound treatment 0.063 0.030522 0.0618 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.0641 0.3588 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G15 compound treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 0.091 0.056626 0.1504 -0.2367 -0.4542 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G16 compound treatment -0.235 -0.26748 -0.5416 -0.154 -0.18795 -0.4625 -0.182 -0.21637 -0.5745 -0.9115 -0.996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G17 compound treatment 0.69 0.65752 1.3314 0.727 0.69305 1.7056 0.667 0.63263 1.6798 2.7233 0.9942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G18 compound treatment -0.387 -0.41948 -0.8494 0.538 0.50405 1.2405 0.769 0.73463 1.9506 1.352 0.549 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G19 mock treatment 0.067 0.034522 0.0699 -0.167 -0.20095 -0.4945 -0.077 -0.11137 -0.2957 -0.4159 -0.7165 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G20 mock treatment 0.067 0.034522 0.0699 -0.214 -0.24795 -0.6102 0.0 -0.034374 -0.0913 -0.3646 -0.5872 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G21 compound treatment 0.125 0.092522 0.1874 0.167 0.13305 0.3275 0.231 0.19663 0.5221 0.5986 0.9294 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G22 compound treatment 0.188 0.15552 0.3149 -0.154 -0.18795 -0.4625 -0.077 -0.11137 -0.2957 -0.256 -0.4044 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G23 compound treatment -0.105 -0.13748 -0.2784 -0.294 -0.32795 -0.8071 0.188 0.15363 0.4079 -0.3912 -0.4134 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 G24 compound treatment 0.824 0.79152 1.6028 0.143 0.10905 0.2684 0.417 0.38263 1.016 1.6669 0.8697 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H01 compound treatment -0.105 -0.13748 -0.2784 -0.143 -0.17695 -0.4355 -0.3 -0.33437 -0.8878 -0.9247 -0.9001 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H02 compound treatment -0.187 -0.21948 -0.4444 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 -0.1387 -0.2562 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H03 mock treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 -0.2496 -0.4728 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H04 mock treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -1.0025 -0.8186 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H05 compound treatment 2.0 1.9675 2.7054 -0.2 -0.23395 -0.5758 0.636 0.60163 1.5975 2.1518 0.6737 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H06 compound treatment -0.048 -0.080478 -0.163 0.083 0.049054 0.1207 0.333 0.29863 0.7929 0.4334 0.5295 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H07 compound treatment 0.857 0.82452 1.6696 0.5 0.46605 1.147 0.923 0.88863 2.3595 2.9884 0.961 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H08 compound treatment 1.588 1.5555 2.4619 1.538 1.5041 2.9474 1.571 1.5366 3.2091 4.9758 0.9942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H09 compound treatment 0.125 0.092522 0.1874 -0.077 -0.11095 -0.273 -0.077 -0.11137 -0.2957 -0.2202 -0.496 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H10 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 -0.2 -0.23437 -0.6223 -0.2423 -0.3559 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H11 compound treatment 0.333 0.30052 0.6085 0.533 0.49905 1.2282 0.4 0.36563 0.9708 1.6209 0.965 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H12 compound treatment 0.368 0.33552 0.6794 0.25 0.21605 0.5317 0.143 0.10863 0.2884 0.8658 0.9517 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H13 compound treatment 0.421 0.38852 0.7867 0.615 0.58105 1.43 0.2 0.16563 0.4398 1.5337 0.9074 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H14 compound treatment 2.0 1.9675 2.7054 2.0 1.9661 3.2856 0.6 0.56563 1.5019 4.326 0.9585 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H15 compound treatment 0.786 0.75352 1.5258 0.154 0.12005 0.2955 0.636 0.60163 1.5975 1.9738 0.8856 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H16 compound treatment 0.615 0.58252 1.1796 1.364 1.3301 2.7892 0.727 0.69263 1.8391 3.3531 0.9464 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H17 compound treatment 0.65 0.61752 1.2504 0.1 0.066054 0.1626 0.182 0.14763 0.392 1.0421 0.7892 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H18 compound treatment 0.35 0.31752 0.643 0.364 0.33005 0.8123 0.545 0.51063 1.3558 1.623 0.9512 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H19 mock treatment 0.267 0.23452 0.4749 -0.111 -0.14495 -0.3567 0.368 0.33363 0.8859 0.5797 0.5435 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H20 mock treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.067 -0.10137 -0.2692 -0.168 -0.5821 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H21 compound treatment -0.062 -0.094478 -0.1913 -0.077 -0.11095 -0.273 0.077 0.042626 0.1132 -0.2027 -0.5759 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H22 compound treatment 2.0 1.9675 2.7054 3.0 2.9661 3.7714 2.385 2.3506 3.7787 5.921 0.9893 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H23 compound treatment 0.654 0.62152 1.2585 1.529 1.4951 2.9397 0.357 0.32263 0.8567 2.9184 0.8816 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 H24 compound treatment 0.696 0.66352 1.3436 1.375 1.3411 2.7998 1.0 0.96563 2.564 3.8725 0.9616 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I01 compound treatment 0.667 0.63452 1.2849 -0.182 -0.21595 -0.5315 0.143 0.10863 0.2884 0.6015 0.4236 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I02 compound treatment -0.222 -0.25448 -0.5153 0.25 0.21605 0.5317 -0.333 -0.36737 -0.9755 -0.5537 -0.4521 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I03 compound treatment 0.067 0.034522 0.0699 -0.583 -0.61695 -1.5183 -0.143 -0.17737 -0.471 -1.1082 -0.6964 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I04 compound treatment -0.765 -0.79748 -1.6148 0.091 0.057054 0.1404 -0.154 -0.18837 -0.5002 -1.14 -0.6721 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I05 mock treatment -0.608 -0.64048 -1.2969 -0.7 -0.73395 -1.8063 -0.538 -0.57237 -1.5198 -2.6691 -0.991 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I06 mock treatment -0.286 -0.31848 -0.6449 0.182 0.14805 0.3644 0.077 0.042626 0.1132 -0.0966 -0.1289 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I07 compound treatment 1.0 0.96752 1.9592 0.0 -0.033946 -0.0835 0.348 0.31363 0.8328 1.5637 0.734 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I08 compound treatment -0.133 -0.16548 -0.3351 -0.2 -0.23395 -0.5758 -0.286 -0.32037 -0.8507 -1.017 -0.9413 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I09 compound treatment 0.417 0.38452 0.7786 0.25 0.21605 0.5317 0.923 0.88863 2.3595 2.1188 0.8339 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I10 compound treatment -0.214 -0.24648 -0.4991 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.2712 -0.5199 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I11 compound treatment 0.067 0.034522 0.0699 0.167 0.13305 0.3275 0.143 0.10863 0.2884 0.3959 0.8959 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I12 compound treatment 0.846 0.81352 1.6473 0.385 0.35105 0.864 0.833 0.79863 2.1205 2.6742 0.948 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I13 compound treatment 0.625 0.59252 1.1998 0.091 0.057054 0.1404 0.2 0.16563 0.4398 1.0277 0.7994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I14 compound treatment -0.294 -0.32648 -0.6611 -0.333 -0.36695 -0.9031 -0.25 -0.28437 -0.7551 -1.339 -0.9918 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I15 compound treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.2163 0.398 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I16 compound treatment -0.333 -0.36548 -0.7401 -0.583 -0.61695 -1.5183 -0.385 -0.41937 -1.1135 -1.9468 -0.9623 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I17 compound treatment -0.481 -0.51348 -1.0398 -0.727 -0.76095 -1.8727 -0.308 -0.34237 -0.9091 -2.2064 -0.9482 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I18 compound treatment -0.211 -0.24348 -0.493 0.083 0.049054 0.1207 -0.143 -0.17737 -0.471 -0.4869 -0.7031 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I19 compound treatment 1.043 1.0105 2.0049 0.267 0.23305 0.5736 0.05 0.015626 0.0415 1.5126 0.7252 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I20 compound treatment 0.125 0.092522 0.1874 0.083 0.049054 0.1207 0.118 0.083626 0.222 0.3061 0.9728 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I21 mock treatment 0.0 -0.032478 -0.0658 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.4941 -0.6981 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I22 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.071 0.036626 0.0973 -0.1594 -0.4841 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I23 compound treatment -0.077 -0.10948 -0.2217 -0.143 -0.17695 -0.4355 -0.143 -0.17737 -0.471 -0.6513 -0.9597 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 I24 compound treatment 0.929 0.89652 1.8154 0.769 0.73505 1.809 0.857 0.82263 2.1843 3.3536 0.9959 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J01 compound treatment 0.222 0.18952 0.3838 -0.182 -0.21595 -0.5315 -0.167 -0.20137 -0.5347 -0.394 -0.4657 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J02 compound treatment -0.187 -0.21948 -0.4444 -0.273 -0.30695 -0.7554 0.167 0.13263 0.3522 -0.4894 -0.5181 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J03 compound treatment -0.222 -0.25448 -0.5153 -0.167 -0.20095 -0.4945 -0.182 -0.21637 -0.5745 -0.9147 -0.9979 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J04 compound treatment 0.316 0.28352 0.5741 0.615 0.58105 1.43 0.417 0.38263 1.016 1.7436 0.9447 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J05 mock treatment 0.6 0.56752 1.1492 -0.182 -0.21595 -0.5315 -0.227 -0.26137 -0.694 -0.044 -0.0305 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J06 mock treatment -0.233 -0.26548 -0.5376 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.3025 -0.5473 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J07 compound treatment -0.096 -0.12848 -0.2602 -0.182 -0.21595 -0.5315 0.35 0.31563 0.8381 0.0268 0.0261 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J08 compound treatment 1.824 1.7915 2.6092 1.667 1.6331 3.0525 1.933 1.8986 3.4976 5.2882 0.993 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J09 compound treatment 0.385 0.35252 0.7138 0.25 0.21605 0.5317 1.167 1.1326 2.7849 2.327 0.7959 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J10 compound treatment -0.467 -0.49948 -1.0114 -0.077 -0.11095 -0.273 0.067 0.032626 0.0866 -0.6916 -0.6579 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J11 compound treatment 0.111 0.078522 0.159 0.071 0.037054 0.0912 -0.158 -0.19237 -0.5108 -0.1505 -0.2773 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J12 compound treatment 0.071 0.038522 0.078 -0.071 -0.10495 -0.2583 0.083 0.048626 0.1291 -0.0295 -0.0988 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J13 compound treatment 0.313 0.28052 0.568 -0.182 -0.21595 -0.5315 -0.417 -0.45137 -1.1985 -0.6708 -0.4695 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J14 compound treatment -0.2 -0.23248 -0.4708 -0.091 -0.12495 -0.3075 -0.462 -0.49637 -1.318 -1.2103 -0.8446 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J15 compound treatment 1.5 1.4675 2.4005 1.545 1.5111 2.9533 0.417 0.38263 1.016 3.6776 0.9336 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J16 compound treatment 0.588 0.55552 1.1249 0.417 0.38305 0.9427 1.083 1.0486 2.6778 2.7398 0.8972 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J17 compound treatment 0.1 0.067522 0.1367 -0.4 -0.43395 -1.068 -0.591 -0.62537 -1.6605 -1.4963 -0.7561 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J18 compound treatment -0.066 -0.098478 -0.1994 0.833 0.79905 1.9665 2.071 2.0366 3.5913 3.0937 0.7547 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J19 compound treatment -0.038 -0.070478 -0.1427 1.455 1.4211 2.8745 1.15 1.1156 2.7638 3.1729 0.7952 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J20 compound treatment 0.867 0.83452 1.6898 1.25 1.2161 2.6734 0.857 0.82263 2.1843 3.7802 0.9835 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J21 mock treatment -0.154 -0.18648 -0.3776 -0.167 -0.20095 -0.4945 -0.333 -0.36737 -0.9755 -1.0667 -0.922 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J22 mock treatment -0.125 -0.15748 -0.3189 0.231 0.19705 0.485 1.625 1.5906 3.2567 1.9761 0.5974 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J23 compound treatment 0.529 0.49652 1.0054 0.714 0.68005 1.6736 0.524 0.48963 1.3001 2.2974 0.9794 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 J24 compound treatment -0.187 -0.21948 -0.4444 0.313 0.27905 0.6868 0.0 -0.034374 -0.0913 0.0872 0.106 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K01 compound treatment -0.067 -0.099478 -0.2014 -0.182 -0.21595 -0.5315 -0.273 -0.30737 -0.8162 -0.8943 -0.8992 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K02 compound treatment 0.5 0.46752 0.9467 0.182 0.14805 0.3644 0.091 0.056626 0.1504 0.8438 0.8228 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K03 compound treatment -0.2 -0.23248 -0.4708 -0.154 -0.18795 -0.4625 -0.417 -0.45137 -1.1985 -1.2308 -0.8996 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K04 compound treatment -0.062 -0.094478 -0.1913 0.083 0.049054 0.1207 0.182 0.14763 0.392 0.1856 0.41 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K05 compound treatment 0.952 0.91952 1.862 0.545 0.51105 1.2577 0.5 0.46563 1.2364 2.515 0.9806 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K06 compound treatment 0.276 0.24352 0.4931 2.25 2.2161 3.432 2.692 2.6576 3.9341 4.5375 0.8653 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K07 mock treatment -0.476 -0.50848 -1.0296 -0.083 -0.11695 -0.2878 -0.357 -0.39137 -1.0392 -1.3606 -0.9126 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K08 mock treatment -0.143 -0.17548 -0.3553 -0.083 -0.11695 -0.2878 0.077 0.042626 0.1132 -0.306 -0.6495 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K09 compound treatment 0.5 0.46752 0.9467 0.455 0.42105 1.0362 0.846 0.81163 2.1551 2.3891 0.9289 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K10 compound treatment 0.933 0.90052 1.8235 0.917 0.88305 2.1732 1.083 1.0486 2.6778 3.8536 0.9878 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K11 compound treatment 0.188 0.15552 0.3149 0.214 0.18005 0.4431 0.308 0.27363 0.7265 0.8571 0.9446 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K12 compound treatment 1.188 1.1555 2.1468 0.161 0.12705 0.3127 0.923 0.88863 2.3595 2.7823 0.868 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K13 compound treatment 0.438 0.40552 0.8212 0.182 0.14805 0.3644 -0.083 -0.11737 -0.3117 0.5045 0.5306 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K14 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0072 0.0322 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K15 mock treatment -0.067 -0.099478 -0.2014 0.143 0.10905 0.2684 0.083 0.048626 0.1291 0.1132 0.3148 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K16 mock treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.083 0.048626 0.1291 -0.1296 -0.4022 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K17 compound treatment 0.72 0.68752 1.3922 0.364 0.33005 0.8123 0.333 0.29863 0.7929 1.7305 0.9634 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K18 compound treatment -0.037 -0.069478 -0.1407 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.0642 -0.3108 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K19 compound treatment -0.684 -0.71648 -1.4508 -0.167 -0.20095 -0.4945 -0.357 -0.39137 -1.0392 -1.7231 -0.9305 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K20 compound treatment -0.143 -0.17548 -0.3553 0.083 0.049054 0.1207 -0.154 -0.18837 -0.5002 -0.4242 -0.6784 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K21 compound treatment -0.429 -0.46148 -0.9345 -0.167 -0.20095 -0.4945 -0.462 -0.49637 -1.318 -1.586 -0.9386 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K22 compound treatment 2.214 2.1815 2.8094 0.2 0.16605 0.4087 3.077 3.0426 4.0992 4.2246 0.8472 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K23 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.375 -0.7333 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 K24 mock treatment -0.062 -0.094478 -0.1913 0.2 0.16605 0.4087 -0.231 -0.26537 -0.7046 -0.2813 -0.3362 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L01 compound treatment 0.1 0.067522 0.1367 -0.429 -0.46295 -1.1393 -0.091 -0.12537 -0.3329 -0.7711 -0.6453 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L02 compound treatment -1.529 -1.5615 -3.1619 -1.286 -1.3199 -3.2484 -0.818 -0.85237 -2.2633 -5.0077 -0.9883 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L03 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.1 -0.13437 -0.3568 -0.2922 -0.7848 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L04 compound treatment 0.462 0.42952 0.8698 0.636 0.60205 1.4817 0.545 0.51063 1.3558 2.1404 0.978 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L05 compound treatment 0.429 0.39652 0.8029 0.3 0.26605 0.6548 -0.091 -0.12537 -0.3329 0.6494 0.5968 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L06 compound treatment 0.4 0.36752 0.7442 0.083 0.049054 0.1207 0.091 0.056626 0.1504 0.5862 0.7625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L07 mock treatment 0.118 0.085522 0.1732 -0.045 -0.078946 -0.1943 -0.955 -0.98937 -2.627 -1.5289 -0.5792 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L08 mock treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.0658 -0.1503 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L09 compound treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.0643 0.2209 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L10 compound treatment 1.7 1.6675 2.5347 1.375 1.3411 2.7998 1.6 1.5656 3.2349 4.9475 0.9949 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L11 compound treatment 1.056 1.0235 2.0184 1.412 1.3781 2.8349 0.786 0.75163 1.9957 3.9543 0.9857 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L12 compound treatment 0.091 0.058522 0.1185 0.25 0.21605 0.5317 -0.071 -0.10537 -0.2798 0.2139 0.3492 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L13 compound treatment -0.909 -0.94148 -1.9064 -0.429 -0.46295 -1.1393 -0.769 -0.80337 -2.1332 -2.99 -0.971 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L14 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 0.0 -0.034374 -0.0913 -0.5765 -0.679 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L15 mock treatment -0.231 -0.26348 -0.5335 -0.083 -0.11695 -0.2878 0.1 0.065626 0.1743 -0.3736 -0.5923 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L16 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.4077 -0.8903 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L17 compound treatment 0.043 0.010522 0.0213 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.2179 -0.6779 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L18 compound treatment 0.688 0.65552 1.3274 0.867 0.83305 2.0502 1.182 1.1476 2.8032 3.5685 0.9598 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L19 compound treatment 1.176 1.1435 2.1357 1.269 1.2351 2.6935 -0.524 -0.55837 -1.4826 1.9321 0.5161 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L20 compound treatment 0.294 0.26152 0.5296 0.5 0.46605 1.147 0.667 0.63263 1.6798 1.9378 0.9219 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L21 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0652 -0.4717 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L22 compound treatment 1.316 1.2835 2.2584 1.0 0.96605 2.3775 1.333 1.2986 2.9754 4.3944 0.9924 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L23 mock treatment -0.263 -0.29548 -0.5983 0.118 0.084054 0.2069 -0.067 -0.10137 -0.2692 -0.3814 -0.5545 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 L24 mock treatment 0.095 0.062522 0.1266 0.111 0.077054 0.1896 0.0 -0.034374 -0.0913 0.1299 0.5288 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M01 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 -0.267 -0.30137 -0.8002 -0.6207 -0.7505 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M02 compound treatment 0.625 0.59252 1.1998 -0.273 -0.30695 -0.7554 -0.25 -0.28437 -0.7551 -0.1794 -0.1117 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M03 compound treatment 0.227 0.19452 0.3939 0.083 0.049054 0.1207 -0.187 -0.22137 -0.5878 -0.0423 -0.0589 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M04 compound treatment -0.412 -0.44448 -0.9 -0.583 -0.61695 -1.5183 -0.083 -0.11737 -0.3117 -1.5762 -0.8794 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M05 compound treatment 0.055 0.022522 0.0456 0.273 0.23905 0.5883 0.385 0.35063 0.931 0.9035 0.8197 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M06 compound treatment 2.105 2.0725 2.758 1.0 0.96605 2.3775 1.4 1.3656 3.0455 4.7233 0.995 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M07 compound treatment 0.619 0.58652 1.1877 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 0.68 0.5695 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M08 compound treatment 2.444 2.4115 2.9082 1.733 1.6991 3.1028 2.077 2.0426 3.5952 5.5461 0.9959 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M09 mock treatment -0.083 -0.11548 -0.2338 -0.167 -0.20095 -0.4945 -0.154 -0.18837 -0.5002 -0.7093 -0.9569 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M10 mock treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3891 -0.7567 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M11 compound treatment -0.615 -0.64748 -1.3111 -0.556 -0.58995 -1.4519 -0.4 -0.43437 -1.1534 -2.2611 -0.9957 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M12 compound treatment 0.929 0.89652 1.8154 0.154 0.12005 0.2955 0.286 0.25163 0.6681 1.6044 0.8199 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M13 mock treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0699 -0.5184 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M14 mock treatment 0.176 0.14352 0.2906 -0.182 -0.21595 -0.5315 0.083 0.048626 0.1291 -0.0645 -0.1041 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M15 compound treatment 0.053 0.020522 0.0416 -0.273 -0.30695 -0.7554 -0.375 -0.40937 -1.087 -1.0397 -0.7851 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M16 compound treatment -0.444 -0.47648 -0.9648 -0.154 -0.18795 -0.4625 -0.333 -0.36737 -0.9755 -1.3873 -0.9581 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M17 compound treatment 0.661 0.62852 1.2727 0.636 0.60205 1.4817 0.615 0.58063 1.5417 2.4804 0.9968 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M18 compound treatment -0.048 -0.080478 -0.163 0.273 0.23905 0.5883 0.308 0.27363 0.7265 0.6651 0.7008 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M19 compound treatment 0.5 0.46752 0.9467 0.333 0.29905 0.736 -0.118 -0.15237 -0.4046 0.7379 0.5831 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M20 compound treatment 0.313 0.28052 0.568 0.231 0.19705 0.485 0.286 0.25163 0.6681 0.9937 0.9916 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M21 compound treatment -0.077 -0.10948 -0.2217 -0.167 -0.20095 -0.4945 0.077 0.042626 0.1132 -0.3482 -0.6289 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M22 compound treatment -0.267 -0.29948 -0.6064 -0.958 -0.99195 -2.4412 -0.143 -0.17737 -0.471 -2.0315 -0.7938 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M23 compound treatment -0.429 -0.46148 -0.9345 -0.281 -0.31495 -0.7751 -0.857 -0.89137 -2.3668 -2.3535 -0.8848 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 M24 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.357 -0.39137 -1.0392 -0.7645 -0.72 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N01 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.6515 -0.7965 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N02 compound treatment 2.556 2.5235 2.9522 0.091 0.057054 0.1404 -0.091 -0.12537 -0.3329 1.5933 0.5357 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N03 compound treatment -0.471 -0.50348 -1.0195 -0.364 -0.39795 -0.9794 -0.071 -0.10537 -0.2798 -1.3156 -0.9129 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N04 compound treatment 0.867 0.83452 1.6898 1.0 0.96605 2.3775 0.846 0.81163 2.1551 3.5925 0.9906 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N05 compound treatment 0.19 0.15752 0.319 -0.273 -0.30695 -0.7554 0.043 0.0086258 0.0229 -0.2388 -0.2911 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N06 compound treatment -0.265 -0.29748 -0.6024 -0.083 -0.11695 -0.2878 -1.0 -1.0344 -2.7465 -2.0996 -0.7428 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N07 compound treatment 0.231 0.19852 0.402 0.909 0.87505 2.1535 0.778 0.74363 1.9745 2.6154 0.8868 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N08 compound treatment 0.077 0.044522 0.0902 1.2 1.1661 2.6192 0.583 0.54863 1.4567 2.4053 0.8022 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N09 mock treatment -0.154 -0.18648 -0.3776 0.091 0.057054 0.1404 0.154 0.11963 0.3176 0.0464 0.0905 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N10 mock treatment 0.25 0.21752 0.4405 -0.231 -0.26495 -0.652 0.077 0.042626 0.1132 -0.0568 -0.0715 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N11 compound treatment 1.375 1.3425 2.3062 1.231 1.1971 2.6531 1.706 1.6716 3.3249 4.7828 0.9885 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N12 compound treatment 0.471 0.43852 0.888 -0.5 -0.53395 -1.3141 0.083 0.048626 0.1291 -0.1715 -0.1078 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N13 mock treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.2047 -0.5871 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N14 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.0096 -0.0533 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N15 compound treatment -0.278 -0.31048 -0.6287 -0.273 -0.30695 -0.7554 -0.231 -0.26537 -0.7046 -1.2059 -0.9972 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N16 compound treatment 0.25 0.21752 0.4405 0.4 0.36605 0.9009 0.417 0.38263 1.016 1.361 0.9534 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N17 compound treatment 0.762 0.72952 1.4772 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 1.2624 0.7521 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N18 compound treatment 0.714 0.68152 1.38 0.727 0.69305 1.7056 0.933 0.89863 2.3861 3.1591 0.9746 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N19 compound treatment 0.154 0.12152 0.2461 -0.364 -0.39795 -0.9794 0.778 0.74363 1.9745 0.7166 0.3231 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N20 compound treatment 2.077 2.0445 2.7443 2.0 1.9661 3.2856 2.333 2.2986 3.7499 5.6464 0.9921 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N21 compound treatment 0.538 0.50552 1.0236 0.385 0.35105 0.864 0.077 0.042626 0.1132 1.1552 0.8593 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N22 compound treatment 0.125 0.092522 0.1874 0.5 0.46605 1.147 0.154 0.11963 0.3176 0.9538 0.7916 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N23 compound treatment 1.067 1.0345 2.0296 0.571 0.53705 1.3217 1.267 1.2326 2.9027 3.6108 0.9551 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 N24 compound treatment -0.071 -0.10348 -0.2095 0.143 0.10905 0.2684 -0.083 -0.11737 -0.3117 -0.146 -0.3162 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O01 compound treatment 0.235 0.20252 0.4101 0.5 0.46605 1.147 0.273 0.23863 0.6336 1.2648 0.9212 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O02 compound treatment 1.0 0.96752 1.9592 3.0 2.9661 3.7714 0.25 0.21563 0.5725 3.6391 0.8486 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O03 compound treatment -0.2 -0.23248 -0.4708 -0.133 -0.16695 -0.4109 -0.25 -0.28437 -0.7551 -0.9449 -0.9641 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O04 compound treatment 0.063 0.030522 0.0618 -0.083 -0.11695 -0.2878 -0.083 -0.11737 -0.3117 -0.3104 -0.7241 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O05 compound treatment 0.455 0.42252 0.8556 0.273 0.23905 0.5883 0.083 0.048626 0.1291 0.9082 0.868 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O06 compound treatment 0.875 0.84252 1.706 0.917 0.88305 2.1732 1.071 1.0366 2.6619 3.7766 0.9844 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O07 compound treatment 1.625 1.5925 2.4866 1.385 1.3511 2.8094 1.643 1.6086 3.2722 4.9468 0.9937 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O08 compound treatment 0.214 0.18152 0.3676 -0.167 -0.20095 -0.4945 0.077 0.042626 0.1132 -0.008 -0.0127 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O09 compound treatment 0.933 0.90052 1.8235 0.417 0.38305 0.9427 0.385 0.35063 0.931 2.1346 0.947 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O10 compound treatment 0.688 0.65552 1.3274 0.385 0.35105 0.864 0.462 0.42763 1.1355 1.9207 0.9856 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O11 mock treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.4908 -0.873 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O12 mock treatment -0.235 -0.26748 -0.5416 -0.312 -0.34595 -0.8514 -0.286 -0.32037 -0.8507 -1.2954 -0.9815 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O13 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.2661 -0.8082 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O14 compound treatment 0.4 0.36752 0.7442 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 0.3308 0.4039 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O15 compound treatment 0.133 0.10052 0.2036 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.2532 0.9618 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O16 compound treatment 0.313 0.28052 0.568 0.333 0.29905 0.736 0.25 0.21563 0.5725 1.0834 0.9923 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O17 compound treatment 0.429 0.39652 0.8029 0.273 0.23905 0.5883 0.167 0.13263 0.3522 1.0066 0.9533 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O18 compound treatment 1.0 0.96752 1.9592 1.0 0.96605 2.3775 0.923 0.88863 2.3595 3.866 0.9963 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O19 compound treatment 1.071 1.0385 2.0337 0.846 0.81205 1.9985 1.643 1.6086 3.2722 4.2172 0.9717 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O20 compound treatment 0.308 0.27552 0.5579 0.455 0.42105 1.0362 0.538 0.50363 1.3372 1.6924 0.9501 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O21 compound treatment -1.4 -1.4325 -2.9007 -1.083 -1.1169 -2.7489 -0.923 -0.95737 -2.5421 -4.7294 -0.9986 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O22 compound treatment 0.688 0.65552 1.3274 0.462 0.42805 1.0535 0.333 0.29863 0.7929 1.8324 0.9794 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O23 compound treatment 0.211 0.17852 0.3615 0.077 0.043054 0.106 -0.077 -0.11137 -0.2957 0.0991 0.207 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 O24 compound treatment 0.333 0.30052 0.6085 0.4 0.36605 0.9009 0.714 0.67963 1.8046 1.9133 0.9082 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P01 compound treatment -0.056 -0.088478 -0.1792 0.214 0.18005 0.4431 0.286 0.25163 0.6681 0.5381 0.6551 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P02 compound treatment 0.25 0.21752 0.4405 0.667 0.63305 1.558 0.4 0.36563 0.9708 1.7143 0.9081 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P03 compound treatment -0.214 -0.24648 -0.4991 -0.167 -0.20095 -0.4945 -0.3 -0.33437 -0.8878 -1.0863 -0.9594 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P04 compound treatment 0.538 0.50552 1.0236 0.583 0.54905 1.3512 0.333 0.29863 0.7929 1.8289 0.9773 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P05 compound treatment 0.478 0.44552 0.9022 0.909 0.87505 2.1535 0.545 0.51063 1.3558 2.547 0.9433 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P06 compound treatment 0.063 0.030522 0.0618 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 0.0356 0.2491 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P07 compound treatment 0.7 0.66752 1.3517 0.931 0.89705 2.2077 0.556 0.52163 1.385 2.8547 0.9723 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P08 compound treatment 0.789 0.75652 1.5319 0.714 0.68005 1.6736 1.0 0.96563 2.564 3.331 0.9729 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P09 compound treatment -0.059 -0.091478 -0.1852 -0.094 -0.12795 -0.3149 -0.071 -0.10537 -0.2798 -0.4503 -0.9785 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P10 compound treatment 0.0 -0.032478 -0.0658 0.438 0.40405 0.9944 0.0 -0.034374 -0.0913 0.4834 0.4831 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P11 mock treatment -0.429 -0.46148 -0.9345 0.063 0.029054 0.0715 0.0 -0.034374 -0.0913 -0.5509 -0.5851 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P12 mock treatment -0.381 -0.41348 -0.8373 -0.273 -0.30695 -0.7554 -0.214 -0.24837 -0.6595 -1.3003 -0.9954 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P13 compound treatment 0.471 0.43852 0.888 -0.538 -0.57195 -1.4076 0.462 0.42763 1.1355 0.3556 0.1765 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P14 compound treatment 3.053 3.0205 3.1208 1.167 1.1331 2.5822 1.1 1.0656 2.7001 4.8515 0.9966 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P15 compound treatment -0.062 -0.094478 -0.1913 -0.167 -0.20095 -0.4945 -0.182 -0.21637 -0.5745 -0.7277 -0.9307 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P16 compound treatment 0.5 0.46752 0.9467 0.308 0.27405 0.6745 0.417 0.38263 1.016 1.5225 0.9862 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P17 compound treatment -0.054 -0.086478 -0.1751 0.182 0.14805 0.3644 0.182 0.14763 0.392 0.3356 0.596 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P18 compound treatment 0.25 0.21752 0.4405 0.286 0.25205 0.6203 0.167 0.13263 0.3522 0.8158 0.9731 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P19 compound treatment 0.56 0.52752 1.0682 -0.2 -0.23395 -0.5758 0.235 0.20063 0.5327 0.5919 0.4466 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P20 compound treatment 0.529 0.49652 1.0054 0.467 0.43305 1.0658 0.6 0.56563 1.5019 2.0629 0.9832 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P21 compound treatment -0.19 -0.22248 -0.4505 -0.062 -0.095946 -0.2361 -0.071 -0.10537 -0.2798 -0.558 -0.9612 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P22 compound treatment 0.316 0.28352 0.5741 0.875 0.84105 2.0699 0.278 0.24363 0.6469 1.9 0.847 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P23 compound treatment 1.6 1.5675 2.4699 0.724 0.69005 1.6983 -0.056 -0.090374 -0.24 2.268 0.7542 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2294 P24 compound treatment 2.444 2.4115 2.9082 5.357 5.3231 4.3601 3.643 3.6086 4.2973 6.6774 0.9852 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A01 compound treatment 2.0 1.9675 2.7054 1.308 1.2741 2.7336 0.563 0.52863 1.4036 3.9506 0.9649 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A02 compound treatment -0.778 -0.81048 -1.6412 -0.429 -0.46295 -1.1393 -0.462 -0.49637 -1.318 -2.3663 -0.9886 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A03 compound treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.2995 0.4251 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A04 compound treatment -0.059 -0.091478 -0.1852 0.083 0.049054 0.1207 0.167 0.13263 0.3522 0.1661 0.3994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A05 compound treatment 0.677 0.64452 1.3051 0.364 0.33005 0.8123 0.769 0.73463 1.9506 2.3487 0.9457 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A06 compound treatment 0.0 -0.032478 -0.0658 -0.364 -0.39795 -0.9794 -0.231 -0.26537 -0.7046 -1.0102 -0.8361 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A07 compound treatment 1.294 1.2615 2.2401 1.071 1.0371 2.4682 0.412 0.37763 1.0027 3.2972 0.9473 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A08 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 1.714 1.6796 3.3314 4.1686 0.965 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A09 compound treatment 0.308 0.27552 0.5579 0.583 0.54905 1.3512 0.846 0.81163 2.1551 2.3465 0.9011 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A10 compound treatment 0.125 0.092522 0.1874 0.222 0.18805 0.4628 0.133 0.098626 0.2619 0.5266 0.934 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A11 compound treatment -0.789 -0.82148 -1.6634 -0.462 -0.49595 -1.2205 0.133 0.098626 0.2619 -1.5139 -0.7279 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A12 compound treatment 0.333 0.30052 0.6085 0.167 0.13305 0.3275 -0.077 -0.11137 -0.2957 0.3697 0.4918 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A13 mock treatment 0.526 0.49352 0.9993 -0.167 -0.20095 -0.4945 0.8 0.76563 2.0329 1.4652 0.6319 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A14 mock treatment 0.167 0.13452 0.2724 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.1797 -0.3123 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A15 compound treatment -0.765 -0.79748 -1.6148 -0.167 -0.20095 -0.4945 -0.053 -0.087374 -0.232 -1.3518 -0.793 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A16 compound treatment 0.235 0.20252 0.4101 0.091 0.057054 0.1404 0.25 0.21563 0.5725 0.6484 0.9029 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A17 compound treatment 0.774 0.74152 1.5015 0.455 0.42105 1.0362 0.231 0.19663 0.5221 1.7666 0.931 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A18 compound treatment 0.238 0.20552 0.4162 0.688 0.65405 1.6097 1.357 1.3226 3.0009 2.9022 0.8459 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A19 compound treatment 0.368 0.33552 0.6794 0.692 0.65805 1.6195 0.412 0.37763 1.0027 1.9062 0.9426 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A20 compound treatment 0.75 0.71752 1.4529 0.281 0.24705 0.608 0.643 0.60863 1.616 2.1229 0.9408 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A21 compound treatment 0.077 0.044522 0.0902 0.667 0.63305 1.558 0.533 0.49863 1.324 1.7159 0.8385 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A22 compound treatment 0.533 0.50052 1.0135 0.286 0.25205 0.6203 0.143 0.10863 0.2884 1.1098 0.9076 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A23 compound treatment 1.556 1.5235 2.44 0.923 0.88905 2.188 1.643 1.6086 3.2722 4.5611 0.9849 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 A24 compound treatment 0.143 0.11052 0.2238 0.538 0.50405 1.2405 0.846 0.81163 2.1551 2.0896 0.837 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B01 compound treatment -0.294 -0.32648 -0.6611 -0.417 -0.45095 -1.1098 -1.0 -1.0344 -2.7465 -2.6081 -0.8593 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B02 compound treatment 0.25 0.21752 0.4405 0.2 0.16605 0.4087 0.273 0.23863 0.6336 0.8561 0.9804 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B03 compound treatment 0.765 0.73252 1.4833 0.5 0.46605 1.147 0.636 0.60163 1.5975 2.4409 0.9909 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B04 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.182 0.14763 0.392 0.1401 0.345 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B05 compound treatment -0.45 -0.48248 -0.977 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -1.2333 -0.8504 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B06 compound treatment 0.089 0.056522 0.1145 0.273 0.23905 0.5883 0.667 0.63263 1.6798 1.3756 0.7713 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B07 compound treatment 0.028 -0.0044775 -0.0091 0.364 0.33005 0.8123 0.75 0.71563 1.9002 1.5608 0.7553 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B08 compound treatment 0.583 0.55052 1.1148 0.4 0.36605 0.9009 0.923 0.88863 2.3595 2.526 0.915 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B09 compound treatment 0.769 0.73652 1.4914 0.643 0.60905 1.4989 0.25 0.21563 0.5725 2.057 0.939 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B10 compound treatment 0.0 -0.032478 -0.0658 0.813 0.77905 1.9173 0.429 0.39463 1.0478 1.6739 0.7658 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B11 compound treatment 0.533 0.50052 1.0135 0.462 0.42805 1.0535 0.5 0.46563 1.2364 1.9072 0.9961 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B12 compound treatment 0.071 0.038522 0.078 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.1653 -0.5542 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B13 mock treatment 0.25 0.21752 0.4405 0.083 0.049054 0.1207 -0.182 -0.21637 -0.5745 -0.0077 -0.0105 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B14 mock treatment 0.278 0.24552 0.4972 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.1861 0.3633 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B15 compound treatment -0.067 -0.099478 -0.2014 0.25 0.21605 0.5317 0.182 0.14763 0.392 0.417 0.6038 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B16 compound treatment 2.375 2.3425 2.8798 1.9 1.8661 3.2207 2.25 2.2156 3.7021 5.6596 0.9947 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B17 compound treatment 0.524 0.49152 0.9953 0.636 0.60205 1.4817 1.063 1.0286 2.6512 2.9607 0.9264 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B18 compound treatment -0.057 -0.089478 -0.1812 0.455 0.42105 1.0362 0.286 0.25163 0.6681 0.8794 0.7057 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B19 compound treatment 0.013 -0.019478 -0.0394 0.75 0.71605 1.7622 1.048 1.0136 2.6309 2.5136 0.7937 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B20 compound treatment 0.667 0.63452 1.2849 0.5 0.46605 1.147 0.667 0.63263 1.6798 2.3738 0.9867 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B21 compound treatment 0.5 0.46752 0.9467 0.538 0.50405 1.2405 0.25 0.21563 0.5725 1.5933 0.9586 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B22 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3294 -0.9101 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B23 compound treatment -0.333 -0.36548 -0.7401 0.077 0.043054 0.106 0.333 0.29863 0.7929 0.0917 0.0841 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 B24 compound treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0283 0.1106 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C01 compound treatment 2.211 2.1785 2.8081 1.545 1.5111 2.9533 1.182 1.1476 2.8032 4.9448 0.9997 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C02 compound treatment -0.2 -0.23248 -0.4708 -0.25 -0.28395 -0.6988 2.0 1.9656 3.5441 1.3709 0.3763 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C03 compound treatment 0.125 0.092522 0.1874 -0.133 -0.16695 -0.4109 0.0 -0.034374 -0.0913 -0.1817 -0.3945 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C04 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.154 0.11963 0.3176 0.2066 0.6054 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C05 compound treatment 1.0 0.96752 1.9592 0.818 0.78405 1.9296 0.667 0.63263 1.6798 3.215 0.9977 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C06 compound treatment 0.864 0.83152 1.6838 0.833 0.79905 1.9665 0.923 0.88863 2.3595 3.4698 0.9906 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C07 compound treatment 0.188 0.15552 0.3149 0.214 0.18005 0.4431 0.154 0.11963 0.3176 0.621 0.9864 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C08 compound treatment 0.4 0.36752 0.7442 0.833 0.79905 1.9665 1.154 1.1196 2.7688 3.1636 0.9099 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C09 compound treatment 0.857 0.82452 1.6696 0.917 0.88305 2.1732 0.75 0.71563 1.9002 3.3157 0.9943 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C10 compound treatment -0.412 -0.44448 -0.9 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.73 -0.7725 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C11 mock treatment -0.7 -0.73248 -1.4832 -0.077 -0.11095 -0.273 0.071 0.036626 0.0973 -0.9578 -0.6338 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C12 mock treatment -0.105 -0.13748 -0.2784 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2617 -0.8589 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C13 compound treatment 0.625 0.59252 1.1998 0.364 0.33005 0.8123 0.182 0.14763 0.392 1.388 0.9247 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C14 compound treatment 0.188 0.15552 0.3149 -0.091 -0.12495 -0.3075 0.167 0.13263 0.3522 0.2076 0.3683 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C15 mock treatment 0.059 0.026522 0.0537 0.267 0.23305 0.5736 0.273 0.23863 0.6336 0.728 0.8501 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C16 mock treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.3321 0.6022 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C17 compound treatment -0.211 -0.24348 -0.493 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.5128 -0.8703 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C18 compound treatment 0.318 0.28552 0.5782 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.3622 0.6017 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C19 compound treatment 1.125 1.0925 2.0873 0.941 0.90705 2.2323 1.385 1.3506 3.0301 4.2434 0.986 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C20 compound treatment 0.25 0.21752 0.4405 0.75 0.71605 1.7622 0.769 0.73463 1.9506 2.3979 0.8996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.2661 -0.8082 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C22 compound treatment 0.625 0.59252 1.1998 0.154 0.12005 0.2955 0.167 0.13263 0.3522 1.0666 0.8301 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C23 compound treatment 1.389 1.3565 2.3172 1.214 1.1801 2.6346 0.4 0.36563 0.9708 3.4194 0.9393 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 C24 compound treatment 0.091 0.058522 0.1185 0.143 0.10905 0.2684 -0.143 -0.17737 -0.471 -0.0485 -0.0875 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D01 compound treatment -0.947 -0.97948 -1.9834 -0.286 -0.31995 -0.7874 -0.231 -0.26537 -0.7046 -2.0065 -0.8929 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D02 compound treatment 0.056 0.023522 0.0476 0.154 0.12005 0.2955 0.091 0.056626 0.1504 0.2849 0.8506 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D03 compound treatment 1.529 1.4965 2.4211 1.333 1.2991 2.7587 1.364 1.3296 3.0083 4.7274 0.9961 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D04 compound treatment 0.688 0.65552 1.3274 0.417 0.38305 0.9427 0.455 0.42063 1.1169 1.9555 0.9904 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D05 compound treatment -0.093 -0.12548 -0.2541 -0.091 -0.12495 -0.3075 -0.333 -0.36737 -0.9755 -0.8874 -0.8421 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D06 compound treatment 0.588 0.55552 1.1249 0.563 0.52905 1.302 0.25 0.21563 0.5725 1.7317 0.955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D07 compound treatment 0.217 0.18452 0.3736 0.405 0.37105 0.9132 0.263 0.22863 0.6071 1.0934 0.9439 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D08 compound treatment -0.333 -0.36548 -0.7401 -0.187 -0.22095 -0.5438 -0.187 -0.22137 -0.5878 -1.0806 -0.991 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D09 compound treatment 0.045 0.012522 0.0254 0.067 0.033054 0.0813 0.067 0.032626 0.0866 0.1116 0.9186 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D10 compound treatment -0.263 -0.29548 -0.5983 -0.059 -0.092946 -0.2287 -0.294 -0.32837 -0.8719 -0.9809 -0.9066 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D11 mock treatment 0.724 0.69152 1.4003 0.273 0.23905 0.5883 0.807 0.77263 2.0515 2.3326 0.9138 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D12 mock treatment 0.421 0.38852 0.7867 0.375 0.34105 0.8393 0.438 0.40363 1.0717 1.5576 0.9907 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D13 compound treatment -0.609 -0.64148 -1.2989 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.7236 -0.5532 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D14 compound treatment -1.158 -1.1905 -2.4106 -1.0 -1.0339 -2.5446 -0.545 -0.57937 -1.5384 -3.7491 -0.9794 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D15 mock treatment 0.353 0.32052 0.649 0.231 0.19705 0.485 0.091 0.056626 0.1504 0.7415 0.8999 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D16 mock treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.3899 0.6166 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D17 compound treatment 0.0 -0.032478 -0.0658 0.231 0.19705 0.485 0.0 -0.034374 -0.0913 0.1893 0.3803 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D18 compound treatment 0.588 0.55552 1.1249 0.438 0.40405 0.9944 0.583 0.54863 1.4567 2.0646 0.9869 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D19 compound treatment -0.087 -0.11948 -0.2419 0.65 0.61605 1.5161 0.471 0.43663 1.1593 1.405 0.7303 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D20 compound treatment 0.632 0.59952 1.214 0.25 0.21605 0.5317 0.313 0.27863 0.7398 1.435 0.9454 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D21 compound treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.207 -0.24137 -0.6409 -0.7485 -0.8672 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D22 compound treatment 0.24 0.20752 0.4202 0.813 0.77905 1.9173 0.353 0.31863 0.846 1.838 0.8599 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D23 compound treatment 0.065 0.032522 0.0659 0.722 0.68805 1.6933 0.136 0.10163 0.2698 1.1715 0.6827 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 D24 compound treatment 0.08 0.047522 0.0962 1.067 1.0331 2.4633 0.667 0.63263 1.6798 2.4476 0.8205 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E01 mock treatment -0.111 -0.14348 -0.2905 -0.182 -0.21595 -0.5315 0.077 0.042626 0.1132 -0.4092 -0.6642 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E02 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.2967 -0.5795 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E03 compound treatment 0.25 0.21752 0.4405 -0.25 -0.28395 -0.6988 -0.167 -0.20137 -0.5347 -0.4579 -0.4653 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E04 compound treatment -0.25 -0.28248 -0.572 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.6898 -0.8775 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E05 compound treatment 0.509 0.47652 0.9649 -0.182 -0.21595 -0.5315 -0.154 -0.18837 -0.5002 -0.0385 -0.0318 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E06 compound treatment 2.548 2.5155 2.9491 0.214 0.18005 0.4431 0.333 0.29863 0.7929 2.4163 0.783 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E07 compound treatment -0.4 -0.43248 -0.8757 0.083 0.049054 0.1207 -0.25 -0.28437 -0.7551 -0.8719 -0.7499 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E08 compound treatment 1.143 1.1105 2.1047 0.29 0.25605 0.6302 1.0 0.96563 2.564 3.0593 0.906 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E09 mock treatment 0.231 0.19852 0.402 0.25 0.21605 0.5317 -0.2 -0.23437 -0.6223 0.1798 0.1971 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E10 mock treatment 0.313 0.28052 0.568 -0.071 -0.10495 -0.2583 -0.214 -0.24837 -0.6595 -0.2019 -0.2224 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E11 compound treatment -0.333 -0.36548 -0.7401 -0.231 -0.26495 -0.652 -0.286 -0.32037 -0.8507 -1.2949 -0.9941 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E12 compound treatment 0.2 0.16752 0.3392 0.333 0.29905 0.736 0.571 0.53663 1.4249 1.4434 0.8806 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E13 compound treatment 0.158 0.12552 0.2542 -0.087 -0.12095 -0.2977 0.214 0.17963 0.477 0.2503 0.4056 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E14 compound treatment -0.235 -0.26748 -0.5416 -0.737 -0.77095 -1.8973 0.357 0.32263 0.8567 -0.9135 -0.4247 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E15 compound treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.4 -0.43437 -1.1534 -0.9076 -0.7538 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E16 compound treatment -0.312 -0.34448 -0.6975 -0.182 -0.21595 -0.5315 -0.077 -0.11137 -0.2957 -0.8803 -0.9512 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E17 mock treatment -0.212 -0.24448 -0.495 -0.1 -0.13395 -0.3296 0.267 0.23263 0.6177 -0.1195 -0.1394 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E18 mock treatment -0.056 -0.088478 -0.1792 0.25 0.21605 0.5317 0.231 0.19663 0.5221 0.505 0.6589 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E19 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 -0.187 -0.22137 -0.5878 -0.4981 -0.7985 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E20 compound treatment 0.067 0.034522 0.0699 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.4566 0.5566 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E21 compound treatment 0.4 0.36752 0.7442 0.2 0.16605 0.4087 0.385 0.35063 0.931 1.2031 0.9549 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E22 compound treatment 0.133 0.10052 0.2036 0.571 0.53705 1.3217 0.167 0.13263 0.3522 1.0839 0.7838 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E23 compound treatment 0.346 0.31352 0.6349 0.769 0.73505 1.809 0.462 0.42763 1.1355 2.0665 0.9274 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 E24 compound treatment 0.273 0.24052 0.487 0.1 0.066054 0.1626 0.5 0.46563 1.2364 1.0889 0.8133 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F01 mock treatment -0.125 -0.15748 -0.3189 -0.083 -0.11695 -0.2878 -0.417 -0.45137 -1.1985 -1.0422 -0.8186 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F02 mock treatment -0.118 -0.15048 -0.3047 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.4164 -0.9072 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F03 compound treatment -0.125 -0.15748 -0.3189 -0.167 -0.20095 -0.4945 -0.091 -0.12537 -0.3329 -0.6618 -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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F04 compound treatment 0.294 0.26152 0.5296 0.0 -0.033946 -0.0835 0.333 0.29863 0.7929 0.7153 0.7473 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F05 compound treatment 0.526 0.49352 0.9993 0.75 0.71605 1.7622 0.688 0.65363 1.7355 2.5964 0.9733 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F06 compound treatment 0.387 0.35452 0.7179 1.0 0.96605 2.3775 1.308 1.2736 2.9483 3.4893 0.9052 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F07 compound treatment 0.667 0.63452 1.2849 0.917 0.88305 2.1732 1.15 1.1156 2.7638 3.5922 0.9596 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F08 compound treatment 0.333 0.30052 0.6085 0.2 0.16605 0.4087 0.25 0.21563 0.5725 0.9178 0.9868 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F09 mock treatment 0.154 0.12152 0.2461 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0411 0.1494 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F10 mock treatment -0.632 -0.66448 -1.3455 0.0 -0.033946 -0.0835 -0.176 -0.21037 -0.5586 -1.1476 -0.7864 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F11 compound treatment 0.077 0.044522 0.0902 0.538 0.50405 1.2405 0.214 0.17963 0.477 1.0436 0.7834 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F12 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1761 -0.5257 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F13 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 0.1254 0.5214 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F14 compound treatment -0.133 -0.16548 -0.3351 -0.167 -0.20095 -0.4945 -0.5 -0.53437 -1.4189 -1.2982 -0.8432 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F15 compound treatment 0.059 0.026522 0.0537 0.455 0.42105 1.0362 0.231 0.19663 0.5221 0.9307 0.8012 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F16 compound treatment -0.167 -0.19948 -0.4039 0.667 0.63305 1.558 0.0 -0.034374 -0.0913 0.6136 0.3806 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F17 mock treatment -0.811 -0.84348 -1.708 -0.273 -0.30695 -0.7554 -0.167 -0.20137 -0.5347 -1.7309 -0.891 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F18 mock treatment -0.179 -0.21148 -0.4282 0.273 0.23905 0.5883 -0.294 -0.32837 -0.8719 -0.411 -0.3619 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F19 compound treatment 0.375 0.34252 0.6936 0.067 0.033054 0.0813 -0.067 -0.10137 -0.2692 0.292 0.3902 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F20 compound treatment 1.071 1.0385 2.0337 0.364 0.33005 0.8123 0.929 0.89463 2.3754 3.0146 0.9331 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F21 compound treatment -0.231 -0.26348 -0.5335 -0.333 -0.36695 -0.9031 0.071 0.036626 0.0973 -0.7733 -0.7341 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F22 compound treatment 0.143 0.11052 0.2238 0.357 0.32305 0.795 0.0 -0.034374 -0.0913 0.5355 0.6445 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F23 compound treatment 1.188 1.1555 2.1468 1.231 1.1971 2.6531 1.5 1.4656 3.1436 4.5862 0.9884 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 F24 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 -0.0295 -0.1908 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G01 compound treatment 0.313 0.28052 0.568 0.364 0.33005 0.8123 0.182 0.14763 0.392 1.0232 0.96 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G02 compound treatment -0.267 -0.29948 -0.6064 -0.364 -0.39795 -0.9794 -0.364 -0.39837 -1.0578 -1.5263 -0.9759 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G03 mock treatment -0.187 -0.21948 -0.4444 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 -0.1543 -0.2928 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G04 mock treatment 0.063 0.030522 0.0618 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0527 0.3223 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G05 compound treatment 0.696 0.66352 1.3436 0.182 0.14805 0.3644 0.091 0.056626 0.1504 1.0729 0.7662 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G06 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -0.7808 -0.8434 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G07 compound treatment 0.154 0.12152 0.2461 0.375 0.34105 0.8393 0.308 0.27363 0.7265 1.0461 0.92 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G08 compound treatment 0.438 0.40552 0.8212 1.5 1.4661 2.9146 1.308 1.2736 2.9483 3.859 0.9131 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G09 compound treatment 0.25 0.21752 0.4405 0.286 0.25205 0.6203 0.538 0.50363 1.3372 1.3845 0.8999 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G10 compound treatment 1.75 1.7175 2.5655 0.308 0.27405 0.6745 0.167 0.13263 0.3522 2.0739 0.775 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G11 compound treatment -0.474 -0.50648 -1.0256 0.267 0.23305 0.5736 0.071 0.036626 0.0973 -0.2048 -0.1737 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G12 compound treatment 0.059 0.026522 0.0537 0.357 0.32305 0.795 0.188 0.15363 0.4079 0.7255 0.8105 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G13 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 0.0178 0.021 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G14 compound treatment -0.412 -0.44448 -0.9 -0.182 -0.21595 -0.5315 -0.455 -0.48937 -1.2994 -1.5767 -0.9455 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G15 compound treatment 0.0 -0.032478 -0.0658 -0.273 -0.30695 -0.7554 -0.083 -0.11737 -0.3117 -0.654 -0.7978 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G16 compound treatment 0.2 0.16752 0.3392 0.455 0.42105 1.0362 0.364 0.32963 0.8752 1.2994 0.9294 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G17 compound treatment 2.1 2.0675 2.7556 1.455 1.4211 2.8745 0.867 0.83263 2.2108 4.5269 0.9939 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G18 compound treatment 0.182 0.14952 0.3028 0.357 0.32305 0.795 0.714 0.67963 1.8046 1.6757 0.8399 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G19 mock treatment -0.143 -0.17548 -0.3553 0.0 -0.033946 -0.0835 -0.522 -0.55637 -1.4773 -1.1063 -0.727 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G20 mock treatment 0.083 0.050522 0.1023 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.0854 0.4622 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G21 compound treatment 0.308 0.27552 0.5579 0.571 0.53705 1.3217 0.5 0.46563 1.2364 1.799 0.9499 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G22 compound treatment -0.263 -0.29548 -0.5983 0.154 0.12005 0.2955 0.15 0.11563 0.307 0.0024 0.0033 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G23 compound treatment 0.385 0.35252 0.7138 0.538 0.50405 1.2405 0.308 0.27363 0.7265 1.5478 0.9643 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 G24 compound treatment 0.143 0.11052 0.2238 0.231 0.19705 0.485 0.25 0.21563 0.5725 0.7398 0.9448 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H01 compound treatment -0.19 -0.22248 -0.4505 0.167 0.13305 0.3275 -0.083 -0.11737 -0.3117 -0.251 -0.3933 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H02 compound treatment 0.619 0.58652 1.1877 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.9493 0.7663 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H03 mock treatment -0.292 -0.32448 -0.657 0.154 0.12005 0.2955 -0.083 -0.11737 -0.3117 -0.3887 -0.4952 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H04 mock treatment -0.333 -0.36548 -0.7401 -0.167 -0.20095 -0.4945 0.091 0.056626 0.1504 -0.626 -0.6935 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H05 compound treatment -0.583 -0.61548 -1.2463 -0.143 -0.17695 -0.4355 -0.083 -0.11737 -0.3117 -1.1509 -0.8485 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H06 compound treatment 0.263 0.23052 0.4668 1.063 1.0291 2.4583 0.385 0.35063 0.931 2.2263 0.8339 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H07 compound treatment 0.875 0.84252 1.706 0.704 0.67005 1.649 0.333 0.29863 0.7929 2.3949 0.9573 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H08 compound treatment -0.4 -0.43248 -0.8757 -0.125 -0.15895 -0.3912 -0.312 -0.34637 -0.9197 -1.2624 -0.95 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H09 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.037 0.0026258 0.007 -0.0822 -0.7713 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H10 compound treatment -0.5 -0.53248 -1.0782 0.0 -0.033946 -0.0835 0.294 0.25963 0.6894 -0.2727 -0.2127 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H11 compound treatment 1.286 1.2535 2.2333 1.0 0.96605 2.3775 0.533 0.49863 1.324 3.4264 0.9733 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H12 compound treatment 0.083 0.050522 0.1023 0.125 0.091054 0.2241 0.0 -0.034374 -0.0913 0.1357 0.5167 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H13 compound treatment 0.235 0.20252 0.4101 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.083 -0.1328 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H14 compound treatment -0.169 -0.20148 -0.408 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3365 -0.7892 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H15 compound treatment 1.176 1.1435 2.1357 0.5 0.46605 1.147 0.636 0.60163 1.5975 2.8176 0.9705 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H16 compound treatment -0.125 -0.15748 -0.3189 0.364 0.33005 0.8123 0.25 0.21563 0.5725 0.6154 0.5897 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H17 compound treatment 0.375 0.34252 0.6936 0.75 0.71605 1.7622 0.417 0.38263 1.016 2.0044 0.9327 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H18 compound treatment 0.5 0.46752 0.9467 1.273 1.2391 2.6976 0.667 0.63263 1.6798 3.0739 0.927 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H19 mock treatment 0.2 0.16752 0.3392 0.364 0.33005 0.8123 0.313 0.27863 0.7398 1.092 0.9496 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H20 mock treatment -0.214 -0.24648 -0.4991 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.8824 -0.9994 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.2569 -0.8176 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H22 compound treatment 1.706 1.6735 2.5385 1.643 1.6091 3.0336 1.538 1.5036 3.1791 5.0525 0.9956 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H23 compound treatment 0.333 0.30052 0.6085 -0.067 -0.10095 -0.2484 -0.077 -0.11137 -0.2957 0.0372 0.0516 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 H24 compound treatment 0.0 -0.032478 -0.0658 0.214 0.18005 0.4431 0.0 -0.034374 -0.0913 0.1652 0.3613 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I01 compound treatment 1.824 1.7915 2.6092 1.214 1.1801 2.6346 1.692 1.6576 3.3133 4.9405 0.9935 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I02 compound treatment -0.333 -0.36548 -0.7401 -0.111 -0.14495 -0.3567 -0.733 -0.76737 -2.0376 -1.8096 -0.8237 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I03 compound treatment 0.389 0.35652 0.7219 -0.333 -0.36695 -0.9031 -0.143 -0.17737 -0.471 -0.3765 -0.3016 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I04 compound treatment 0.125 0.092522 0.1874 0.3 0.26605 0.6548 0.308 0.27363 0.7265 0.9057 0.9095 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I05 mock treatment -0.163 -0.19548 -0.3958 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.4383 -0.8911 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I06 mock treatment 0.318 0.28552 0.5782 -0.182 -0.21595 -0.5315 -0.083 -0.11737 -0.3117 -0.153 -0.181 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I07 compound treatment -0.187 -0.21948 -0.4444 0.091 0.057054 0.1404 -0.5 -0.53437 -1.4189 -0.9947 -0.666 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I08 compound treatment 0.357 0.32452 0.6571 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.4977 0.6888 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I09 compound treatment -0.625 -0.65748 -1.3313 0.0 -0.033946 -0.0835 -0.615 -0.64937 -1.7242 -1.8124 -0.8314 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I10 compound treatment 0.313 0.28052 0.568 1.364 1.3301 2.7892 1.417 1.3826 3.0627 3.7065 0.8865 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I11 compound treatment 1.36 1.3275 2.2942 0.455 0.42105 1.0362 1.154 1.1196 2.7688 3.5214 0.941 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I12 compound treatment 0.148 0.11552 0.2339 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.3029 0.9724 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I13 compound treatment -0.312 -0.34448 -0.6975 -0.4 -0.43395 -1.068 -0.143 -0.17737 -0.471 -1.2912 -0.9496 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I14 compound treatment -0.167 -0.19948 -0.4039 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.1043 0.1328 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I15 compound treatment -0.778 -0.81048 -1.6412 -0.417 -0.45095 -1.1098 -0.357 -0.39137 -1.0392 -2.1882 -0.9781 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I16 compound treatment 0.375 0.34252 0.6936 0.364 0.33005 0.8123 0.231 0.19663 0.5221 1.1708 0.9848 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I17 compound treatment -0.437 -0.46948 -0.9507 -0.2 -0.23395 -0.5758 -0.077 -0.11137 -0.2957 -1.052 -0.9147 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I18 compound treatment -0.238 -0.27048 -0.5477 0.0 -0.033946 -0.0835 -0.308 -0.34237 -0.9091 -0.8893 -0.8353 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I19 compound treatment 0.611 0.57852 1.1715 0.727 0.69305 1.7056 0.667 0.63263 1.6798 2.6309 0.9871 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I20 compound treatment 0.063 0.030522 0.0618 0.2 0.16605 0.4087 0.933 0.89863 2.3861 1.6492 0.681 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I21 mock treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 -0.462 -0.49637 -1.318 -0.9161 -0.687 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I22 mock treatment 0.125 0.092522 0.1874 0.182 0.14805 0.3644 -0.333 -0.36737 -0.9755 -0.2447 -0.2312 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I23 compound treatment 0.243 0.21052 0.4263 0.455 0.42105 1.0362 0.119 0.084626 0.2247 0.9741 0.8524 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 I24 compound treatment -0.407 -0.43948 -0.8899 -0.273 -0.30695 -0.7554 -0.182 -0.21637 -0.5745 -1.2816 -0.9851 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J01 compound treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 -0.133 -0.16737 -0.4444 -0.5485 -0.8867 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J02 compound treatment 0.1 0.067522 0.1367 0.364 0.33005 0.8123 0.154 0.11963 0.3176 0.7313 0.8284 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J03 compound treatment -0.333 -0.36548 -0.7401 -0.273 -0.30695 -0.7554 -0.231 -0.26537 -0.7046 -1.2702 -0.9996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J04 compound treatment 0.842 0.80952 1.6392 0.308 0.27405 0.6745 0.692 0.65763 1.7462 2.3439 0.942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J05 mock treatment -0.341 -0.37348 -0.7563 -0.091 -0.12495 -0.3075 -0.083 -0.11737 -0.3117 -0.7941 -0.9087 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J06 mock treatment 2.063 2.0305 2.7374 -0.091 -0.12495 -0.3075 -0.125 -0.15937 -0.4232 1.1586 0.4157 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J07 compound treatment -0.231 -0.26348 -0.5335 -0.4 -0.43395 -1.068 -0.385 -0.41937 -1.1135 -1.5675 -0.9602 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J08 compound treatment 1.857 1.8245 2.6281 0.75 0.71605 1.7622 1.4 1.3656 3.0455 4.2931 0.9775 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J09 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.286 0.25163 0.6681 0.5368 0.7187 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J10 compound treatment 0.067 0.034522 0.0699 0.609 0.57505 1.4152 -0.333 -0.36737 -0.9755 0.2943 0.1711 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J11 compound treatment 0.333 0.30052 0.6085 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.3598 0.5763 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J12 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J13 compound treatment -0.118 -0.15048 -0.3047 0.167 0.13305 0.3275 -0.214 -0.24837 -0.6595 -0.3676 -0.4613 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J14 compound treatment -0.105 -0.13748 -0.2784 -0.273 -0.30695 -0.7554 -0.25 -0.28437 -0.7551 -1.0328 -0.9357 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J15 compound treatment 0.214 0.18152 0.3676 0.636 0.60205 1.4817 0.545 0.51063 1.3558 1.8505 0.9063 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J16 compound treatment 0.5 0.46752 0.9467 0.308 0.27405 0.6745 0.0 -0.034374 -0.0913 0.8833 0.7576 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J17 compound treatment 0.138 0.10552 0.2137 0.182 0.14805 0.3644 0.154 0.11963 0.3176 0.5171 0.9785 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J18 compound treatment 0.051 0.018522 0.0375 0.727 0.69305 1.7056 0.875 0.84063 2.2321 2.2951 0.8169 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J19 compound treatment 0.429 0.39652 0.8029 0.286 0.25205 0.6203 0.5 0.46563 1.2364 1.5355 0.9601 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J20 compound treatment 1.0 0.96752 1.9592 0.5 0.46605 1.147 0.4 0.36563 0.9708 2.3538 0.9533 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J21 mock treatment 0.0 -0.032478 -0.0658 0.25 0.21605 0.5317 0.286 0.25163 0.6681 0.6548 0.7645 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J22 mock treatment -0.375 -0.40748 -0.8251 -0.75 -0.78395 -1.9293 -0.214 -0.24837 -0.6595 -1.971 -0.8961 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J23 compound treatment 0.333 0.30052 0.6085 0.615 0.58105 1.43 0.375 0.34063 0.9044 1.6991 0.9449 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 J24 compound treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1831 -0.5517 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K01 compound treatment 1.625 1.5925 2.4866 0.364 0.33005 0.8123 0.545 0.51063 1.3558 2.6874 0.9121 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K02 compound treatment 0.941 0.90852 1.8397 0.727 0.69305 1.7056 0.909 0.87463 2.3223 3.3877 0.991 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K03 compound treatment -0.023 -0.055478 -0.1123 0.182 0.14805 0.3644 -0.091 -0.12537 -0.3329 -0.0467 -0.0922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K04 compound treatment 0.214 0.18152 0.3676 0.7 0.66605 1.6392 1.182 1.1476 2.8032 2.777 0.8498 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K05 compound treatment 0.762 0.72952 1.4772 0.4 0.36605 0.9009 0.462 0.42763 1.1355 2.0286 0.9802 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K06 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.929 0.89463 2.3754 1.2853 0.5405 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K07 mock treatment -0.154 -0.18648 -0.3776 -0.083 -0.11695 -0.2878 -0.48 -0.51437 -1.3658 -1.1727 -0.811 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K08 mock treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 -0.167 -0.20137 -0.5347 -0.3049 -0.5557 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K09 compound treatment 0.077 0.044522 0.0902 0.385 0.35105 0.864 0.167 0.13263 0.3522 0.7542 0.8046 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K10 compound treatment 1.5 1.4675 2.4005 0.143 0.10905 0.2684 0.214 0.17963 0.477 1.8162 0.7377 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K11 compound treatment 0.308 0.27552 0.5579 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.4772 0.7176 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K12 compound treatment 0.667 0.63452 1.2849 0.538 0.50405 1.2405 0.583 0.54863 1.4567 2.2991 0.9975 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K13 compound treatment -0.286 -0.31848 -0.6449 -0.167 -0.20095 -0.4945 -0.333 -0.36737 -0.9755 -1.221 -0.9617 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K14 compound treatment -0.611 -0.64348 -1.303 -0.3 -0.33395 -0.8219 -0.273 -0.30737 -0.8162 -1.698 -0.974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K15 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.3614 -0.8987 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K16 mock treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 0.0 -0.034374 -0.0913 -0.281 -0.8067 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K17 compound treatment 1.429 1.3965 2.348 1.1 1.0661 2.5037 0.75 0.71563 1.9002 3.8982 0.9936 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K18 compound treatment -0.212 -0.24448 -0.495 0.143 0.10905 0.2684 1.357 1.3226 3.0009 1.6017 0.5246 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K19 compound treatment 0.692 0.65952 1.3355 0.667 0.63305 1.558 0.154 0.11963 0.3176 1.8539 0.8928 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K20 compound treatment -0.231 -0.26348 -0.5335 -0.19 -0.22395 -0.5511 -0.615 -0.64937 -1.7242 -1.6217 -0.8593 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K21 compound treatment 0.5 0.46752 0.9467 1.75 1.7161 3.1154 1.917 1.8826 3.4862 4.358 0.9136 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K22 compound treatment 0.167 0.13452 0.2724 -0.083 -0.11695 -0.2878 0.286 0.25163 0.6681 0.3768 0.4851 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K23 mock treatment -0.375 -0.40748 -0.8251 0.25 0.21605 0.5317 -0.167 -0.20137 -0.5347 -0.4781 -0.4277 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 K24 mock treatment -0.143 -0.17548 -0.3553 -0.133 -0.16695 -0.4109 0.077 0.042626 0.1132 -0.377 -0.6795 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L01 compound treatment -0.059 -0.091478 -0.1852 -0.267 -0.30095 -0.7406 0.0 -0.034374 -0.0913 -0.5873 -0.7638 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L02 compound treatment -0.17 -0.20248 -0.41 -0.083 -0.11695 -0.2878 0.182 0.14763 0.392 -0.1766 -0.2776 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L03 compound treatment -0.235 -0.26748 -0.5416 -0.071 -0.10495 -0.2583 0.091 0.056626 0.1504 -0.375 -0.6062 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L04 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.0 -0.034374 -0.0913 0.1197 0.3139 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L05 compound treatment 0.731 0.69852 1.4145 0.231 0.19705 0.485 0.273 0.23863 0.6336 1.4624 0.9005 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L06 compound treatment 0.412 0.37952 0.7685 0.182 0.14805 0.3644 0.333 0.29863 0.7929 1.1119 0.9562 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L07 mock treatment 0.6 0.56752 1.1492 0.76 0.72605 1.7869 0.267 0.23263 0.6177 2.0517 0.9274 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L08 mock treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3447 -0.7835 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L09 compound treatment 0.063 0.030522 0.0618 -0.4 -0.43395 -1.068 0.077 0.042626 0.1132 -0.5156 -0.4793 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L10 compound treatment 0.9 0.86752 1.7567 1.571 1.5371 2.9752 0.786 0.75163 1.9957 3.8842 0.9735 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L11 compound treatment -0.389 -0.42148 -0.8535 0.6 0.56605 1.3931 0.385 0.35063 0.931 0.8491 0.4515 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L12 compound treatment 0.118 0.085522 0.1732 0.571 0.53705 1.3217 0.286 0.25163 0.6681 1.2488 0.8375 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L13 compound treatment 2.19 2.1575 2.7984 0.688 0.65405 1.6097 1.0 0.96563 2.564 4.0253 0.9764 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L14 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.4456 0.4668 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L15 mock treatment -0.118 -0.15048 -0.3047 0.0 -0.033946 -0.0835 -0.091 -0.12537 -0.3329 -0.4164 -0.9072 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L16 mock treatment -0.333 -0.36548 -0.7401 -0.687 -0.72095 -1.7743 -0.364 -0.39837 -1.0578 -2.0624 -0.9399 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L17 compound treatment 0.577 0.54452 1.1026 0.25 0.21605 0.5317 0.364 0.32963 0.8752 1.4489 0.9628 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L18 compound treatment 0.571 0.53852 1.0905 0.818 0.78405 1.9296 0.667 0.63263 1.6798 2.7135 0.9757 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L19 compound treatment -0.071 -0.10348 -0.2095 1.682 1.6481 3.0641 0.385 0.35063 0.931 2.1856 0.681 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L20 compound treatment 0.15 0.11752 0.238 0.462 0.42805 1.0535 0.538 0.50363 1.3372 1.5177 0.8829 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L21 compound treatment -0.25 -0.28248 -0.572 0.133 0.099054 0.2438 0.077 0.042626 0.1132 -0.1242 -0.1964 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L22 compound treatment 2.611 2.5785 2.9729 1.867 1.8331 3.1984 1.867 1.8326 3.4499 5.5548 0.9982 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L23 mock treatment -0.176 -0.20848 -0.4222 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3447 -0.7835 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 L24 mock treatment -0.458 -0.49048 -0.9932 0.0 -0.033946 -0.0835 0.071 0.036626 0.0973 -0.5655 -0.5647 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M01 compound treatment 1.059 1.0265 2.0215 0.313 0.27905 0.6868 0.667 0.63263 1.6798 2.5334 0.9326 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M02 compound treatment -0.235 -0.26748 -0.5416 0.0 -0.033946 -0.0835 -0.462 -0.49637 -1.318 -1.1219 -0.786 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M03 compound treatment 0.389 0.35652 0.7219 -0.091 -0.12495 -0.3075 0.286 0.25163 0.6681 0.625 0.6065 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M04 compound treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.285 -0.8333 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M05 compound treatment -0.437 -0.46948 -0.9507 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.7678 -0.7685 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M06 compound treatment 0.409 0.37652 0.7624 0.273 0.23905 0.5883 0.462 0.42763 1.1355 1.4354 0.9641 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M07 compound treatment -0.667 -0.69948 -1.4164 -0.364 -0.39795 -0.9794 -0.25 -0.28437 -0.7551 -1.8191 -0.9675 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M08 compound treatment 0.133 0.10052 0.2036 0.438 0.40405 0.9944 0.2 0.16563 0.4398 0.9455 0.8548 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M09 mock treatment 0.118 0.085522 0.1732 0.1 0.066054 0.1626 -0.308 -0.34237 -0.9091 -0.331 -0.3523 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M10 mock treatment 0.385 0.35252 0.7138 0.333 0.29905 0.736 0.375 0.34063 0.9044 1.3592 0.9942 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M11 compound treatment 0.417 0.38452 0.7786 1.273 1.2391 2.6976 0.477 0.44263 1.1753 2.6856 0.8823 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M12 compound treatment -0.462 -0.49448 -1.0013 -0.5 -0.53395 -1.3141 -0.818 -0.85237 -2.2633 -2.6435 -0.9434 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M13 mock treatment 0.353 0.32052 0.649 0.4 0.36605 0.9009 -0.071 -0.10537 -0.2798 0.7333 0.6404 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M14 mock treatment 0.045 0.012522 0.0254 0.0 -0.033946 -0.0835 -0.4 -0.43437 -1.1534 -0.6995 -0.6047 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M15 compound treatment 0.267 0.23452 0.4749 0.273 0.23905 0.5883 -0.071 -0.10537 -0.2798 0.4523 0.561 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M16 compound treatment 0.056 0.023522 0.0476 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.1639 0.4774 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M17 compound treatment -1.08 -1.1125 -2.2527 -0.273 -0.30695 -0.7554 -0.538 -0.57237 -1.5198 -2.6142 -0.9269 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M18 compound treatment 0.833 0.80052 1.621 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.4009 0.9773 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M19 compound treatment -0.161 -0.19348 -0.3918 0.182 0.14805 0.3644 0.316 0.28163 0.7478 0.4159 0.4523 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M20 compound treatment 0.8 0.76752 1.5542 0.778 0.74405 1.8311 1.143 1.1086 2.7551 3.5452 0.9699 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M21 compound treatment 0.118 0.085522 0.1732 0.3 0.26605 0.6548 0.077 0.042626 0.1132 0.5434 0.7913 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M22 compound treatment 0.63 0.59752 1.2099 -0.091 -0.12495 -0.3075 -0.278 -0.31237 -0.8294 0.0422 0.0281 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M23 compound treatment 0.167 0.13452 0.2724 0.182 0.14805 0.3644 0.5 0.46563 1.2364 1.0814 0.8209 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 M24 compound treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.182 0.14763 0.392 0.0307 0.0637 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N01 compound treatment 1.235 1.2025 2.1892 0.091 0.057054 0.1404 0.308 0.27363 0.7265 1.7644 0.7636 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N02 compound treatment 0.313 0.28052 0.568 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 0.2291 0.3456 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N03 compound treatment 0.429 0.39652 0.8029 0.455 0.42105 1.0362 0.231 0.19663 0.5221 1.3633 0.9661 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N04 compound treatment -0.043 -0.075478 -0.1528 1.417 1.3831 2.8396 -0.417 -0.45137 -1.1985 0.8592 0.2784 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N05 compound treatment 0.217 0.18452 0.3736 0.308 0.27405 0.6745 1.0 0.96563 2.564 2.0854 0.7789 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N06 compound treatment 0.111 0.078522 0.159 1.182 1.1481 2.5991 1.063 1.0286 2.6512 3.1231 0.8404 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N07 compound treatment 0.8 0.76752 1.5542 0.538 0.50405 1.2405 0.75 0.71563 1.9002 2.7106 0.9855 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N08 compound treatment 0.333 0.30052 0.6085 0.4 0.36605 0.9009 0.214 0.17963 0.477 1.1468 0.966 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N09 mock treatment 0.154 0.12152 0.2461 -0.25 -0.28395 -0.6988 -0.071 -0.10537 -0.2798 -0.4229 -0.534 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N10 mock treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.143 0.10863 0.2884 -0.0376 -0.0911 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N11 compound treatment 1.286 1.2535 2.2333 1.0 0.96605 2.3775 1.188 1.1536 2.8104 4.2847 0.9951 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N12 compound treatment 0.214 0.18152 0.3676 0.154 0.12005 0.2955 0.167 0.13263 0.3522 0.5861 0.9958 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N13 mock treatment -0.105 -0.13748 -0.2784 -0.091 -0.12495 -0.3075 -0.167 -0.20137 -0.5347 -0.647 -0.956 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N14 mock treatment 0.125 0.092522 0.1874 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.1365 0.5434 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N15 compound treatment 0.4 0.36752 0.7442 0.333 0.29905 0.736 0.5 0.46563 1.2364 1.5684 0.9682 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N16 compound treatment 0.565 0.53252 1.0783 0.385 0.35105 0.864 0.105 0.070626 0.1875 1.2296 0.8818 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N17 compound treatment 0.391 0.35852 0.726 -0.667 -0.70095 -1.7251 0.417 0.38263 1.016 0.0097 0.0046 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N18 compound treatment 0.633 0.60052 1.216 0.583 0.54905 1.3512 0.857 0.82263 2.1843 2.7433 0.9654 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N19 compound treatment 0.929 0.89652 1.8154 1.091 1.0571 2.4928 0.833 0.79863 2.1205 3.7116 0.9917 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N20 compound treatment 0.467 0.43452 0.8799 0.065 0.031054 0.0764 0.357 0.32263 0.8567 1.0467 0.8507 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.0209 -0.1343 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N22 compound treatment 0.412 0.37952 0.7685 0.083 0.049054 0.1207 0.2 0.16563 0.4398 0.7673 0.8586 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N23 compound treatment 0.286 0.25352 0.5134 0.333 0.29905 0.736 0.333 0.29863 0.7929 1.1791 0.9847 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 N24 compound treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1438 0.5638 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O01 compound treatment -0.15 -0.18248 -0.3695 -0.077 -0.11095 -0.273 -0.333 -0.36737 -0.9755 -0.9342 -0.8664 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O02 compound treatment 1.842 1.8095 2.6196 0.273 0.23905 0.5883 0.273 0.23863 0.6336 2.2179 0.804 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O03 compound treatment 0.067 0.034522 0.0699 -0.083 -0.11695 -0.2878 -0.091 -0.12537 -0.3329 -0.318 -0.7137 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O04 compound treatment 0.357 0.32452 0.6571 0.167 0.13305 0.3275 0.455 0.42063 1.1169 1.2133 0.9077 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O05 compound treatment 1.692 1.6595 2.5297 0.727 0.69305 1.7056 1.0 0.96563 2.564 3.9256 0.985 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O06 compound treatment 0.63 0.59752 1.2099 0.5 0.46605 1.147 0.882 0.84763 2.2507 2.6602 0.9498 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O07 compound treatment 0.462 0.42952 0.8698 0.917 0.88305 2.1732 0.192 0.15763 0.4185 1.9985 0.8404 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O08 compound treatment 0.333 0.30052 0.6085 0.103 0.069054 0.1699 1.154 1.1196 2.7688 2.048 0.7211 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O09 compound treatment 0.067 0.034522 0.0699 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0574 0.3441 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O10 compound treatment 0.609 0.57652 1.1674 -0.25 -0.28395 -0.6988 0.429 0.39463 1.0478 0.8755 0.5098 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O11 mock treatment 0.444 0.41152 0.8333 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.5074 0.5988 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O12 mock treatment 0.0 -0.032478 -0.0658 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 -0.2398 -0.8512 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O13 compound treatment -1.25 -1.2825 -2.5969 -0.538 -0.57195 -1.4076 -0.364 -0.39837 -1.0578 -2.9227 -0.9315 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O14 compound treatment -0.111 -0.14348 -0.2905 -0.091 -0.12495 -0.3075 -0.091 -0.12537 -0.3329 -0.5375 -0.9984 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O15 compound treatment -0.333 -0.36548 -0.7401 -0.167 -0.20095 -0.4945 -0.067 -0.10137 -0.2692 -0.8682 -0.9337 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O16 compound treatment 0.0 -0.032478 -0.0658 0.125 0.091054 0.2241 0.091 0.056626 0.1504 0.1782 0.6416 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O17 compound treatment 0.538 0.50552 1.0236 0.364 0.33005 0.8123 0.417 0.38263 1.016 1.6465 0.9947 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O18 compound treatment 0.276 0.24352 0.4931 0.143 0.10905 0.2684 1.267 1.2326 2.9027 2.1155 0.7156 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O19 compound treatment 1.417 1.3845 2.3389 1.167 1.1331 2.5822 0.148 0.11363 0.3017 3.0153 0.8623 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O20 compound treatment 0.0 -0.032478 -0.0658 0.364 0.33005 0.8123 0.154 0.11963 0.3176 0.6144 0.7024 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O21 compound treatment 0.188 0.15552 0.3149 0.154 0.12005 0.2955 0.077 0.042626 0.1132 0.4177 0.9358 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O22 compound treatment -0.5 -0.53248 -1.0782 0.091 0.057054 0.1404 -0.357 -0.39137 -1.0392 -1.1414 -0.7589 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O23 compound treatment -0.556 -0.58848 -1.1916 0.25 0.21605 0.5317 0.167 0.13263 0.3522 -0.1777 -0.1315 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 O24 compound treatment 0.667 0.63452 1.2849 0.167 0.13305 0.3275 0.538 0.50363 1.3372 1.7029 0.9043 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P01 compound treatment -0.2 -0.23248 -0.4708 -0.235 -0.26895 -0.6619 -0.182 -0.21637 -0.5745 -0.9856 -0.9907 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P02 compound treatment 0.313 0.28052 0.568 -0.133 -0.16695 -0.4109 0.364 0.32963 0.8752 0.5961 0.5315 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P03 compound treatment 1.813 1.7805 2.6029 0.846 0.81205 1.9985 0.545 0.51063 1.3558 3.4394 0.9687 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P04 compound treatment 0.467 0.43452 0.8799 1.0 0.96605 2.3775 0.636 0.60163 1.5975 2.8029 0.9354 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P05 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.364 0.32963 0.8752 0.2898 0.3116 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P06 compound treatment 0.667 0.63452 1.2849 0.923 0.88905 2.188 0.667 0.63263 1.6798 2.9749 0.9776 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P07 compound treatment 0.563 0.53052 1.0743 1.179 1.1451 2.5958 0.115 0.080626 0.2141 2.2425 0.7959 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P08 compound treatment 0.056 0.023522 0.0476 0.214 0.18005 0.4431 0.462 0.42763 1.1355 0.9389 0.7697 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P09 compound treatment 0.316 0.28352 0.5741 0.071 0.037054 0.0912 -0.154 -0.18837 -0.5002 0.0953 0.1243 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P10 compound treatment 0.048 0.015522 0.0314 -0.412 -0.44595 -1.0975 0.143 0.10863 0.2884 -0.449 -0.3955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P11 mock treatment 0.318 0.28552 0.5782 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 0.124 0.1915 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P12 mock treatment 0.0 -0.032478 -0.0658 -0.143 -0.17695 -0.4355 -0.071 -0.10537 -0.2798 -0.4509 -0.8642 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P13 compound treatment -0.053 -0.085478 -0.1731 0.412 0.37805 0.9304 0.0 -0.034374 -0.0913 0.3845 0.4045 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P14 compound treatment 0.0 -0.032478 -0.0658 1.929 1.8951 3.2399 0.273 0.23863 0.6336 2.1984 0.6658 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P15 compound treatment 0.6 0.56752 1.1492 0.923 0.88905 2.188 0.273 0.23863 0.6336 2.2925 0.8986 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P16 compound treatment 0.067 0.034522 0.0699 0.357 0.32305 0.795 0.25 0.21563 0.5725 0.8299 0.8449 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P17 compound treatment -0.056 -0.088478 -0.1792 -0.2 -0.23395 -0.5758 0.0 -0.034374 -0.0913 -0.4885 -0.8011 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P18 compound treatment -0.154 -0.18648 -0.3776 -0.133 -0.16695 -0.4109 -0.294 -0.32837 -0.8719 -0.9586 -0.926 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P19 compound treatment 0.438 0.40552 0.8212 0.485 0.45105 1.1101 0.571 0.53663 1.4249 1.9376 0.9766 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P20 compound treatment 0.227 0.19452 0.3939 0.733 0.69905 1.7204 0.667 0.63263 1.6798 2.1905 0.899 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P21 compound treatment -0.133 -0.16548 -0.3351 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.4124 -0.9071 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P22 compound treatment -0.158 -0.19048 -0.3857 0.412 0.37805 0.9304 0.643 0.60863 1.616 1.2475 0.6551 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P23 compound treatment 1.143 1.1105 2.1047 2.143 2.1091 3.3719 1.643 1.6086 3.2722 5.0511 0.9811 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2295 P24 compound treatment 0.474 0.44152 0.8941 1.357 1.3231 2.7824 0.5 0.46563 1.2364 2.8364 0.8938 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A01 compound treatment 0.063 0.030522 0.0618 0.111 0.077054 0.1896 -0.143 -0.17737 -0.471 -0.1267 -0.2478 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A02 compound treatment 0.536 0.50352 1.0196 2.071 2.0371 3.3294 1.381 1.3466 3.026 4.2579 0.923 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A03 compound treatment 0.438 0.40552 0.8212 -0.364 -0.39795 -0.9794 -0.214 -0.24837 -0.6595 -0.4721 -0.3283 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A04 compound treatment 0.556 0.52352 1.0601 0.455 0.42105 1.0362 0.733 0.69863 1.855 2.2813 0.9607 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A05 compound treatment -0.365 -0.39748 -0.8049 0.2 0.16605 0.4087 0.385 0.35063 0.931 0.3088 0.2381 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A06 compound treatment 0.042 0.0095225 0.0193 0.818 0.78405 1.9296 0.867 0.83263 2.2108 2.4016 0.8184 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A07 compound treatment -0.199 -0.23148 -0.4687 0.727 0.69305 1.7056 1.833 1.7986 3.4246 2.6913 0.6982 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A08 compound treatment 0.429 0.39652 0.8029 0.889 0.85505 2.1043 1.071 1.0366 2.6619 3.2154 0.9221 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A09 compound treatment 0.118 0.085522 0.1732 0.2 0.16605 0.4087 0.769 0.73463 1.9506 1.4621 0.7309 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A10 compound treatment -0.421 -0.45348 -0.9183 0.273 0.23905 0.5883 0.417 0.38263 1.016 0.3961 0.2657 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A11 compound treatment -0.452 -0.48448 -0.981 0.182 0.14805 0.3644 0.571 0.53663 1.4249 0.4666 0.2639 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A12 compound treatment 0.385 0.35252 0.7138 0.308 0.27405 0.6745 -0.167 -0.20137 -0.5347 0.4928 0.4407 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A13 mock treatment -0.2 -0.23248 -0.4708 -1.25 -1.2839 -3.1598 0.385 0.35063 0.931 -1.5586 -0.4684 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A14 mock treatment -0.097 -0.12948 -0.2622 -0.143 -0.17695 -0.4355 -0.15 -0.18437 -0.4896 -0.6854 -0.9713 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A15 compound treatment 1.389 1.3565 2.3172 0.091 0.057054 0.1404 0.2 0.16563 0.4398 1.6728 0.708 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A16 compound treatment 0.765 0.73252 1.4833 1.182 1.1481 2.5991 0.857 0.82263 2.1843 3.6181 0.9766 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A17 compound treatment -0.077 -0.10948 -0.2217 0.7 0.66605 1.6392 0.692 0.65763 1.7462 1.8265 0.7594 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A18 compound treatment 0.55 0.51752 1.0479 0.545 0.51105 1.2577 0.733 0.69863 1.855 2.4022 0.9709 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A19 compound treatment -0.123 -0.15548 -0.3148 0.636 0.60205 1.4817 0.529 0.49463 1.3134 1.4319 0.7142 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A20 compound treatment 0.5 0.46752 0.9467 0.3 0.26605 0.6548 0.5 0.46563 1.2364 1.6384 0.9699 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A21 compound treatment 0.125 0.092522 0.1874 0.4 0.36605 0.9009 0.462 0.42763 1.1355 1.2838 0.8785 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A22 compound treatment 0.357 0.32452 0.6571 0.273 0.23905 0.5883 0.478 0.44363 1.1779 1.3991 0.9508 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A23 compound treatment -0.478 -0.51048 -1.0337 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 -0.4785 -0.4445 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 A24 compound treatment 0.615 0.58252 1.1796 0.5 0.46605 1.147 0.769 0.73463 1.9506 2.4694 0.9677 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B01 compound treatment -0.333 -0.36548 -0.7401 0.182 0.14805 0.3644 -0.154 -0.18837 -0.5002 -0.5057 -0.5242 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B02 compound treatment 0.333 0.30052 0.6085 0.2 0.16605 0.4087 0.154 0.11963 0.3176 0.7707 0.9647 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B03 compound treatment 0.294 0.26152 0.5296 0.538 0.50405 1.2405 0.818 0.78363 2.0807 2.2232 0.8966 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B04 compound treatment -0.143 -0.17548 -0.3553 -0.067 -0.10095 -0.2484 0.455 0.42063 1.1169 0.2962 0.2473 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B05 compound treatment 0.4 0.36752 0.7442 0.5 0.46605 1.147 0.5 0.46563 1.2364 1.8057 0.9796 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B06 compound treatment 0.811 0.77852 1.5765 1.692 1.6581 3.0718 4.857 4.8226 4.6067 5.3433 0.9282 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B07 compound treatment 1.385 1.3525 2.314 1.25 1.2161 2.6734 0.615 0.58063 1.5417 3.7696 0.9773 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B08 compound treatment 1.286 1.2535 2.2333 0.133 0.099054 0.2438 0.8 0.76563 2.0329 2.6039 0.8594 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B09 compound treatment 0.643 0.61052 1.2363 0.615 0.58105 1.43 0.571 0.53663 1.4249 2.362 0.9978 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B10 compound treatment -0.176 -0.20848 -0.4222 -0.167 -0.20095 -0.4945 -0.071 -0.10537 -0.2798 -0.6908 -0.9759 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B11 compound treatment 0.143 0.11052 0.2238 0.167 0.13305 0.3275 0.5 0.46563 1.2364 1.0321 0.7949 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B12 compound treatment 0.214 0.18152 0.3676 0.077 0.043054 0.106 -0.083 -0.11737 -0.3117 0.0935 0.1894 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B13 mock treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.0528 0.3436 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B14 mock treatment 0.133 0.10052 0.2036 -0.091 -0.12495 -0.3075 0.182 0.14763 0.392 0.1663 0.309 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B15 compound treatment 0.333 0.30052 0.6085 0.231 0.19705 0.485 0.5 0.46563 1.2364 1.3451 0.9208 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B16 compound treatment 0.476 0.44352 0.8981 1.077 1.0431 2.4756 0.0 -0.034374 -0.0913 1.8951 0.7192 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B17 compound treatment 0.72 0.68752 1.3922 0.5 0.46605 1.147 0.538 0.50363 1.3372 2.238 0.9967 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B18 compound treatment 0.433 0.40052 0.811 0.083 0.049054 0.1207 0.714 0.67963 1.8046 1.5798 0.797 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B19 compound treatment 1.0 0.96752 1.9592 0.769 0.73505 1.809 0.769 0.73463 1.9506 3.3017 0.9993 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B20 compound treatment 1.333 1.3005 2.2724 0.529 0.49505 1.2183 0.857 0.82263 2.1843 3.2765 0.9696 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B21 compound treatment 0.071 0.038522 0.078 0.077 0.043054 0.106 0.0 -0.034374 -0.0913 0.0535 0.3342 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B22 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.2164 0.6137 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B23 compound treatment 0.214 0.18152 0.3676 0.583 0.54905 1.3512 0.571 0.53663 1.4249 1.815 0.9085 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 B24 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.1925 -0.5859 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C01 compound treatment 0.067 0.034522 0.0699 -0.167 -0.20095 -0.4945 -0.182 -0.21637 -0.5745 -0.5769 -0.7578 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C02 compound treatment 0.0 -0.032478 -0.0658 -0.3 -0.33395 -0.8219 -0.091 -0.12537 -0.3329 -0.7047 -0.7925 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C03 compound treatment 0.313 0.28052 0.568 0.615 0.58105 1.43 0.125 0.090626 0.2406 1.2925 0.8299 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C04 compound treatment 0.267 0.23452 0.4749 0.25 0.21605 0.5317 0.273 0.23863 0.6336 0.947 0.9929 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C05 compound treatment 1.5 1.4675 2.4005 0.818 0.78405 1.9296 0.75 0.71563 1.9002 3.597 0.994 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C06 compound treatment -0.148 -0.18048 -0.3655 0.0 -0.033946 -0.0835 0.2 0.16563 0.4398 -0.0053 -0.0092 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C07 compound treatment 1.077 1.0445 2.0398 0.538 0.50405 1.2405 0.154 0.11963 0.3176 2.0773 0.8625 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C08 compound treatment 0.467 0.43452 0.8799 1.067 1.0331 2.4633 1.308 1.2736 2.9483 3.6324 0.9216 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C09 compound treatment 0.733 0.70052 1.4185 0.846 0.81205 1.9985 0.833 0.79863 2.1205 3.1971 0.9865 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C10 compound treatment 0.286 0.25352 0.5134 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.6339 0.7487 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C11 mock treatment 0.235 0.20252 0.4101 -0.071 -0.10495 -0.2583 0.0 -0.034374 -0.0913 0.035 0.0709 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C12 mock treatment -0.056 -0.088478 -0.1792 0.154 0.12005 0.2955 -0.154 -0.18837 -0.5002 -0.2216 -0.3646 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C13 compound treatment 0.5 0.46752 0.9467 0.333 0.29905 0.736 0.083 0.048626 0.1291 1.046 0.8673 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C14 compound treatment 0.75 0.71752 1.4529 0.273 0.23905 0.5883 0.364 0.32963 0.8752 1.6838 0.9379 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C15 mock treatment 0.25 0.21752 0.4405 0.385 0.35105 0.864 0.0 -0.034374 -0.0913 0.7004 0.7191 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C16 mock treatment -0.118 -0.15048 -0.3047 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.5141 -0.8744 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C17 compound treatment 0.969 0.93652 1.8964 0.5 0.46605 1.147 0.833 0.79863 2.1205 2.9814 0.972 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C18 compound treatment 0.407 0.37452 0.7584 0.462 0.42805 1.0535 1.571 1.5366 3.2091 2.8988 0.8374 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C19 compound treatment 0.714 0.68152 1.38 0.385 0.35105 0.864 0.25 0.21563 0.5725 1.6261 0.9422 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C20 compound treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.286 0.25163 0.6681 0.2271 0.3244 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C21 compound treatment 0.533 0.50052 1.0135 0.25 0.21605 0.5317 0.583 0.54863 1.4567 1.7332 0.9356 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C22 compound treatment 0.077 0.044522 0.0902 0.091 0.057054 0.1404 0.077 0.042626 0.1132 0.1985 0.9843 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C23 compound treatment -0.389 -0.42148 -0.8535 -0.375 -0.40895 -1.0064 -0.429 -0.46337 -1.2304 -1.7842 -0.9889 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 C24 compound treatment 0.611 0.57852 1.1715 0.75 0.71605 1.7622 0.923 0.88863 2.3595 3.056 0.9642 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D01 compound treatment 0.389 0.35652 0.7219 0.353 0.31905 0.7852 0.091 0.056626 0.1504 0.957 0.8884 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D02 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.091 0.056626 0.1504 -0.2182 -0.4446 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D03 compound treatment -0.45 -0.48248 -0.977 0.2 0.16605 0.4087 0.182 0.14763 0.392 -0.1018 -0.0902 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D04 compound treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 -0.091 -0.12537 -0.3329 -0.3963 -0.8907 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D05 compound treatment 0.526 0.49352 0.9993 0.4 0.36605 0.9009 0.583 0.54863 1.4567 1.9381 0.9774 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D06 compound treatment 1.522 1.4895 2.4162 1.6 1.5661 2.9991 1.333 1.2986 2.9754 4.8444 0.9954 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D07 compound treatment 0.75 0.71752 1.4529 0.216 0.18205 0.448 1.333 1.2986 2.9754 2.8154 0.8426 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D08 compound treatment 0.15 0.11752 0.238 0.333 0.29905 0.736 0.2 0.16563 0.4398 0.8162 0.9173 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D09 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.1108 -0.3079 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D10 compound treatment 0.353 0.32052 0.649 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.6019 0.7433 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D11 mock treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.286 0.25163 0.6681 0.7727 0.7757 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D12 mock treatment -0.15 -0.18248 -0.3695 0.188 0.15405 0.3791 0.071 0.036626 0.0973 0.0617 0.1146 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D13 compound treatment 0.389 0.35652 0.7219 -0.357 -0.39095 -0.9621 -0.182 -0.21637 -0.5745 -0.4704 -0.3529 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D14 compound treatment 0.563 0.53052 1.0743 0.615 0.58105 1.43 0.4 0.36563 0.9708 2.0063 0.9859 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D15 mock treatment 0.214 0.18152 0.3676 0.133 0.099054 0.2438 0.273 0.23863 0.6336 0.7188 0.931 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D16 mock treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 -0.167 -0.20137 -0.5347 -0.6322 -0.8645 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D17 compound treatment 1.6 1.5675 2.4699 0.3 0.26605 0.6548 0.455 0.42063 1.1169 2.4489 0.8781 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D18 compound treatment -0.421 -0.45348 -0.9183 -0.333 -0.36695 -0.9031 -0.417 -0.45137 -1.1985 -1.7435 -0.991 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D19 compound treatment -0.625 -0.65748 -1.3313 -0.541 -0.57495 -1.415 -0.929 -0.96337 -2.558 -3.0624 -0.9534 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D20 compound treatment 0.158 0.12552 0.2542 0.769 0.73505 1.809 0.467 0.43263 1.1487 1.8544 0.8593 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D21 compound treatment -0.021 -0.053478 -0.1083 -0.077 -0.11095 -0.273 -0.077 -0.11137 -0.2957 -0.3909 -0.9378 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D22 compound treatment 0.375 0.34252 0.6936 0.214 0.18005 0.4431 0.214 0.17963 0.477 0.9316 0.9794 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D23 compound treatment -0.579 -0.61148 -1.2382 -0.8 -0.83395 -2.0524 -0.533 -0.56737 -1.5065 -2.7696 -0.9783 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 D24 compound treatment 0.75 0.71752 1.4529 0.733 0.69905 1.7204 0.467 0.43263 1.1487 2.4953 0.9871 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E01 mock treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 0.2405 0.2222 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E02 mock treatment -0.316 -0.34848 -0.7056 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.7669 -0.8636 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E03 compound treatment 0.125 0.092522 0.1874 0.333 0.29905 0.736 0.2 0.16563 0.4398 0.787 0.8968 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E04 compound treatment 0.5 0.46752 0.9467 0.182 0.14805 0.3644 0.071 0.036626 0.0973 0.8131 0.7979 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E05 compound treatment -0.327 -0.35948 -0.7279 0.1 0.066054 0.1626 0.231 0.19663 0.5221 -0.025 -0.0274 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E06 compound treatment 0.611 0.57852 1.1715 0.636 0.60205 1.4817 0.857 0.82263 2.1843 2.7929 0.9672 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E07 compound treatment -0.071 -0.10348 -0.2095 0.538 0.50405 1.2405 0.421 0.38663 1.0266 1.1879 0.7316 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E08 compound treatment 0.571 0.53852 1.0905 0.667 0.63305 1.558 0.929 0.89463 2.3754 2.9005 0.9532 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E09 mock treatment -0.357 -0.38948 -0.7887 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.4382 -0.547 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E10 mock treatment 0.467 0.43452 0.8799 0.091 0.057054 0.1404 0.633 0.59863 1.5895 1.5068 0.8269 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E11 compound treatment 0.0 -0.032478 -0.0658 0.333 0.29905 0.736 0.5 0.46563 1.2364 1.1008 0.7642 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E12 compound treatment 0.571 0.53852 1.0905 0.615 0.58105 1.43 0.615 0.58063 1.5417 2.3453 0.9901 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E13 compound treatment 0.571 0.53852 1.0905 -0.364 -0.39795 -0.9794 0.125 0.090626 0.2406 0.2031 0.1367 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E14 compound treatment 0.438 0.40552 0.8212 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.4911 0.5882 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E15 compound treatment -0.111 -0.14348 -0.2905 0.417 0.38305 0.9427 0.286 0.25163 0.6681 0.7623 0.6398 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E16 compound treatment 0.875 0.84252 1.706 0.273 0.23905 0.5883 0.385 0.35063 0.931 1.8622 0.917 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E17 mock treatment -0.667 -0.69948 -1.4164 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.9187 -0.6461 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E18 mock treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.0247 0.065 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E19 compound treatment 0.24 0.20752 0.4202 0.533 0.49905 1.2282 0.3 0.26563 0.7053 1.3589 0.9198 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E20 compound treatment 0.615 0.58252 1.1796 0.333 0.29905 0.736 0.846 0.81163 2.1551 2.3502 0.9164 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E21 compound treatment -0.071 -0.10348 -0.2095 -0.182 -0.21595 -0.5315 0.0 -0.034374 -0.0913 -0.4805 -0.8306 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E22 compound treatment 0.714 0.68152 1.38 0.091 0.057054 0.1404 -0.56 -0.59437 -1.5782 -0.0333 -0.0159 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E23 compound treatment 0.75 0.71752 1.4529 0.545 0.51105 1.2577 0.867 0.83263 2.2108 2.8414 0.97 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 E24 compound treatment 0.154 0.12152 0.2461 -0.077 -0.11095 -0.273 0.286 0.25163 0.6681 0.3702 0.4854 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F01 mock treatment -1.294 -1.3265 -2.686 -0.769 -0.80295 -1.9761 -0.923 -0.95737 -2.5421 -4.1593 -0.992 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F02 mock treatment -0.625 -0.65748 -1.3313 0.091 0.057054 0.1404 -0.231 -0.26537 -0.7046 -1.0944 -0.7234 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F03 compound treatment 0.263 0.23052 0.4668 0.083 0.049054 0.1207 0.083 0.048626 0.1291 0.4137 0.8289 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F04 compound treatment -0.4 -0.43248 -0.8757 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.8426 -0.8327 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F05 compound treatment 0.304 0.27152 0.5498 0.091 0.057054 0.1404 0.231 0.19663 0.5221 0.6999 0.9077 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F06 compound treatment 0.552 0.51952 1.052 0.545 0.51105 1.2577 0.786 0.75163 1.9957 2.4858 0.9624 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F07 compound treatment 0.044 0.011522 0.0233 0.75 0.71605 1.7622 0.417 0.38263 1.016 1.6175 0.7951 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F08 compound treatment 0.267 0.23452 0.4749 0.545 0.51105 1.2577 0.308 0.27363 0.7265 1.4198 0.9291 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F09 mock treatment 0.077 0.044522 0.0902 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.1583 -0.5247 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F10 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F11 compound treatment 2.063 2.0305 2.7374 2.071 2.0371 3.3294 2.625 2.5906 3.9022 5.7555 0.9899 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F12 compound treatment -0.235 -0.26748 -0.5416 -0.071 -0.10495 -0.2583 -0.083 -0.11737 -0.3117 -0.6418 -0.9491 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F13 compound treatment -0.389 -0.42148 -0.8535 -0.25 -0.28395 -0.6988 -0.417 -0.45137 -1.1985 -1.5882 -0.975 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F14 compound treatment -0.133 -0.16548 -0.3351 -0.182 -0.21595 -0.5315 -0.214 -0.24837 -0.6595 -0.8811 -0.9673 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F15 compound treatment 0.125 0.092522 0.1874 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.6185 0.9304 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F16 compound treatment -0.25 -0.28248 -0.572 0.083 0.049054 0.1207 0.231 0.19663 0.5221 0.0409 0.0522 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F17 mock treatment 0.1 0.067522 0.1367 -0.2 -0.23395 -0.5758 0.077 0.042626 0.1132 -0.1881 -0.3122 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F18 mock treatment -0.18 -0.21248 -0.4303 -0.091 -0.12495 -0.3075 0.143 0.10863 0.2884 -0.2594 -0.4307 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F19 compound treatment -0.105 -0.13748 -0.2784 0.091 0.057054 0.1404 -0.462 -0.49637 -1.318 -0.8406 -0.6207 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F20 compound treatment 0.2 0.16752 0.3392 0.364 0.33005 0.8123 0.357 0.32263 0.8567 1.1594 0.9439 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F21 compound treatment 0.231 0.19852 0.402 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 0.3684 0.6999 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F22 compound treatment -0.2 -0.23248 -0.4708 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 -0.1366 -0.238 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F23 compound treatment -0.538 -0.57048 -1.1552 -0.273 -0.30695 -0.7554 -0.583 -0.61737 -1.6393 -2.0495 -0.9564 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 F24 compound treatment -0.071 -0.10348 -0.2095 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.3313 -0.9305 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G01 compound treatment 0.333 0.30052 0.6085 0.25 0.21605 0.5317 0.0 -0.034374 -0.0913 0.6056 0.7447 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G02 compound treatment -0.588 -0.62048 -1.2564 -0.455 -0.48895 -1.2033 -0.455 -0.48937 -1.2994 -2.1703 -0.9995 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G03 mock treatment -0.062 -0.094478 -0.1913 0.429 0.39505 0.9722 -0.091 -0.12537 -0.3329 0.2587 0.2475 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G04 mock treatment 0.056 0.023522 0.0476 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.1914 -0.626 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G05 compound treatment 0.5 0.46752 0.9467 0.909 0.87505 2.1535 1.0 0.96563 2.564 3.2702 0.9398 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G06 compound treatment 0.517 0.48452 0.9811 0.167 0.13305 0.3275 0.769 0.73463 1.9506 1.8817 0.8523 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G07 compound treatment 0.667 0.63452 1.2849 0.333 0.29905 0.736 0.4 0.36563 0.9708 1.7272 0.9755 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G08 compound treatment 0.333 0.30052 0.6085 1.0 0.96605 2.3775 1.143 1.1086 2.7551 3.3146 0.8984 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G09 compound treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.2469 0.6298 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G10 compound treatment 0.308 0.27552 0.5579 0.429 0.39505 0.9722 0.231 0.19663 0.5221 1.1849 0.9582 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G11 compound treatment 0.0 -0.032478 -0.0658 -0.118 -0.15195 -0.3739 0.357 0.32263 0.8567 0.2407 0.2569 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G12 compound treatment 0.067 0.034522 0.0699 0.375 0.34105 0.8393 0.417 0.38263 1.016 1.1115 0.8423 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G13 compound treatment 0.294 0.26152 0.5296 0.167 0.13305 0.3275 -0.231 -0.26537 -0.7046 0.088 0.0936 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G14 compound treatment 0.706 0.67352 1.3638 0.455 0.42105 1.0362 0.364 0.32963 0.8752 1.891 0.9831 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G15 compound treatment -0.062 -0.094478 -0.1913 0.143 0.10905 0.2684 0.083 0.048626 0.1291 0.119 0.3363 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G16 compound treatment 0.294 0.26152 0.5296 0.231 0.19705 0.485 0.5 0.46563 1.2364 1.2995 0.9089 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G17 compound treatment 0.0 -0.032478 -0.0658 0.545 0.51105 1.2577 0.636 0.60163 1.5975 1.6105 0.7917 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G18 compound treatment 0.793 0.76052 1.54 0.417 0.38305 0.9427 0.923 0.88863 2.3595 2.7957 0.9409 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G19 mock treatment -0.421 -0.45348 -0.9183 -0.167 -0.20095 -0.4945 0.4 0.36563 0.9708 -0.2552 -0.1791 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G20 mock treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3353 -0.9125 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G21 compound treatment -0.2 -0.23248 -0.4708 -0.333 -0.36695 -0.9031 -0.538 -0.57237 -1.5198 -1.6706 -0.9132 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G22 compound treatment 0.286 0.25352 0.5134 0.333 0.29905 0.736 0.308 0.27363 0.7265 1.1408 0.988 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G23 compound treatment 0.294 0.26152 0.5296 0.294 0.26005 0.64 0.231 0.19663 0.5221 0.9767 0.9955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 G24 compound treatment -0.25 -0.28248 -0.572 0.415 0.38105 0.9378 -0.333 -0.36737 -0.9755 -0.352 -0.2396 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H01 compound treatment 0.368 0.33552 0.6794 0.357 0.32305 0.795 0.0 -0.034374 -0.0913 0.7986 0.7607 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H02 compound treatment 0.25 0.21752 0.4405 0.429 0.39505 0.9722 0.0 -0.034374 -0.0913 0.7629 0.7122 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H03 mock treatment -0.214 -0.24648 -0.4991 -0.308 -0.34195 -0.8415 0.0 -0.034374 -0.0913 -0.8267 -0.8413 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H04 mock treatment -0.25 -0.28248 -0.572 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 -0.7378 -0.8686 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H05 compound treatment 0.875 0.84252 1.706 0.7 0.66605 1.6392 0.909 0.87463 2.3223 3.2722 0.987 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H06 compound treatment 0.2 0.16752 0.3392 0.833 0.79905 1.9665 1.0 0.96563 2.564 2.8115 0.8653 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H07 compound treatment 1.313 1.2805 2.256 0.613 0.57905 1.4251 1.111 1.0766 2.7144 3.6924 0.9701 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H08 compound treatment -0.235 -0.26748 -0.5416 0.083 0.049054 0.1207 0.143 0.10863 0.2884 -0.0765 -0.1223 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H09 compound treatment -0.167 -0.19948 -0.4039 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 -0.553 -0.8907 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H10 compound treatment 0.0 -0.032478 -0.0658 0.714 0.68005 1.6736 0.286 0.25163 0.6681 1.3141 0.7287 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H11 compound treatment 0.8 0.76752 1.5542 2.118 2.0841 3.3573 1.733 1.6986 3.3468 4.7679 0.9557 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H12 compound treatment -0.25 -0.28248 -0.572 -0.133 -0.16695 -0.4109 -0.214 -0.24837 -0.6595 -0.9482 -0.9828 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H13 compound treatment 0.5 0.46752 0.9467 -0.308 -0.34195 -0.8415 0.083 0.048626 0.1291 0.1353 0.1062 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H14 compound treatment 0.412 0.37952 0.7685 0.667 0.63305 1.558 0.364 0.32963 0.8752 1.8485 0.9503 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H15 compound treatment 0.429 0.39652 0.8029 0.333 0.29905 0.736 0.091 0.056626 0.1504 0.9753 0.887 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H16 compound treatment -0.143 -0.17548 -0.3553 0.067 0.033054 0.0813 0.0 -0.034374 -0.0913 -0.2109 -0.5612 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H17 compound treatment 0.156 0.12352 0.2501 0.2 0.16605 0.4087 0.273 0.23863 0.6336 0.7462 0.9393 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H18 compound treatment 0.05 0.017522 0.0355 -0.077 -0.11095 -0.273 -0.167 -0.20137 -0.5347 -0.4459 -0.7413 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H19 mock treatment 0.813 0.78052 1.5805 0.258 0.22405 0.5514 0.5 0.46563 1.2364 1.9447 0.9345 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H20 mock treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.2675 0.5468 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H21 compound treatment -0.167 -0.19948 -0.4039 0.071 0.037054 0.0912 0.071 0.036626 0.0973 -0.1244 -0.2925 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H22 compound treatment 0.316 0.28352 0.5741 0.875 0.84105 2.0699 0.571 0.53663 1.4249 2.3492 0.9114 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H23 compound treatment 0.158 0.12552 0.2542 0.235 0.20105 0.4948 0.133 0.098626 0.2619 0.5836 0.9492 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 H24 compound treatment 0.714 0.68152 1.38 0.647 0.61305 1.5088 0.643 0.60863 1.616 2.6009 0.9979 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I01 compound treatment 2.313 2.2805 2.8535 1.091 1.0571 2.4928 1.625 1.5906 3.2567 4.9669 0.9941 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I02 compound treatment 0.267 0.23452 0.4749 -0.083 -0.11695 -0.2878 0.385 0.35063 0.931 0.6455 0.5955 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I03 compound treatment -0.056 -0.088478 -0.1792 0.083 0.049054 0.1207 0.333 0.29863 0.7929 0.4241 0.516 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I04 compound treatment 0.588 0.55552 1.1249 0.462 0.42805 1.0535 0.429 0.39463 1.0478 1.8626 0.9995 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I05 mock treatment -0.729 -0.76148 -1.5419 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.9912 -0.6407 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I06 mock treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.285 -0.8333 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I07 compound treatment -0.205 -0.23748 -0.4809 0.375 0.34105 0.8393 -0.235 -0.26937 -0.7153 -0.206 -0.1712 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I08 compound treatment 0.214 0.18152 0.3676 0.4 0.36605 0.9009 0.235 0.20063 0.5327 1.0399 0.9375 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I09 compound treatment 0.2 0.16752 0.3392 0.364 0.33005 0.8123 0.615 0.58063 1.5417 1.5549 0.8759 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I10 compound treatment 0.714 0.68152 1.38 0.167 0.13305 0.3275 0.077 0.042626 0.1132 1.0512 0.7388 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I11 compound treatment 0.286 0.25352 0.5134 0.455 0.42105 1.0362 0.467 0.43263 1.1487 1.5579 0.9558 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I12 compound treatment -0.148 -0.18048 -0.3655 0.429 0.39505 0.9722 1.053 1.0186 2.6377 1.8732 0.6608 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I13 compound treatment 0.294 0.26152 0.5296 -0.235 -0.26895 -0.6619 0.429 0.39463 1.0478 0.5286 0.3922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I14 compound treatment 0.176 0.14352 0.2906 0.273 0.23905 0.5883 0.417 0.38263 1.016 1.094 0.9046 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I15 compound treatment -0.158 -0.19048 -0.3857 -0.273 -0.30695 -0.7554 -0.125 -0.15937 -0.4232 -0.9031 -0.9528 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I16 compound treatment 0.294 0.26152 0.5296 0.5 0.46605 1.147 0.385 0.35063 0.931 1.5055 0.9593 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I17 compound treatment -0.767 -0.79948 -1.6189 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 -1.0377 -0.6278 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I18 compound treatment 0.412 0.37952 0.7685 0.7 0.66605 1.6392 0.571 0.53663 1.4249 2.2127 0.9604 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I19 compound treatment 0.342 0.30952 0.6268 0.875 0.84105 2.0699 0.389 0.35463 0.9416 2.1005 0.8905 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I20 compound treatment 1.125 1.0925 2.0873 0.615 0.58105 1.43 0.864 0.82963 2.2029 3.3026 0.9844 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I21 mock treatment -0.231 -0.26348 -0.5335 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.645 -0.8763 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I22 mock treatment 0.786 0.75352 1.5258 0.0 -0.033946 -0.0835 -0.538 -0.57237 -1.5198 -0.0447 -0.0208 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I23 compound treatment 0.231 0.19852 0.402 0.75 0.71605 1.7622 1.0 0.96563 2.564 2.7298 0.8702 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 I24 compound treatment 0.0 -0.032478 -0.0658 -0.142 -0.17595 -0.433 0.05 0.015626 0.0415 -0.264 -0.6001 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J01 compound treatment 0.688 0.65552 1.3274 -0.364 -0.39795 -0.9794 -0.25 -0.28437 -0.7551 -0.235 -0.1295 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J02 compound treatment 0.267 0.23452 0.4749 0.364 0.33005 0.8123 0.077 0.042626 0.1132 0.8085 0.8531 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J03 compound treatment 0.235 0.20252 0.4101 0.25 0.21605 0.5317 0.273 0.23863 0.6336 0.9096 0.9852 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J04 compound treatment -0.5 -0.53248 -1.0782 -0.2 -0.23395 -0.5758 0.091 0.056626 0.1504 -0.8681 -0.7049 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J05 mock treatment 0.091 0.058522 0.1185 0.0 -0.033946 -0.0835 -0.154 -0.18837 -0.5002 -0.2686 -0.5158 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J06 mock treatment -0.221 -0.25348 -0.5133 0.091 0.057054 0.1404 0.143 0.10863 0.2884 -0.0487 -0.0805 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J07 compound treatment 0.533 0.50052 1.0135 1.091 1.0571 2.4928 0.5 0.46563 1.2364 2.7382 0.9246 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J08 compound treatment 0.25 0.21752 0.4405 0.364 0.33005 0.8123 0.385 0.35063 0.931 1.2608 0.9612 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J09 compound treatment 0.923 0.89052 1.8032 0.692 0.65805 1.6195 0.231 0.19663 0.5221 2.2776 0.9186 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J10 compound treatment 0.125 0.092522 0.1874 -0.077 -0.11095 -0.273 2.0 1.9656 3.5441 1.9967 0.5609 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J11 compound treatment 1.0 0.96752 1.9592 0.933 0.89905 2.2126 1.316 1.2816 2.9571 4.1158 0.9845 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J12 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3189 -0.8026 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J13 compound treatment 1.933 1.9005 2.67 0.833 0.79905 1.9665 0.545 0.51063 1.3558 3.4597 0.9657 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J14 compound treatment 0.556 0.52352 1.0601 0.1 0.066054 0.1626 0.182 0.14763 0.392 0.9322 0.8164 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J15 compound treatment 0.176 0.14352 0.2906 0.545 0.51105 1.2577 0.133 0.098626 0.2619 1.0451 0.7935 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J16 compound treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.0294 0.0363 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J17 compound treatment 2.136 2.1035 2.773 1.091 1.0571 2.4928 1.0 0.96563 2.564 4.5205 0.999 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J18 compound treatment 0.114 0.081522 0.1651 1.545 1.5111 2.9533 1.286 1.2516 2.9241 3.4886 0.8388 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J19 compound treatment 1.154 1.1215 2.1151 1.909 1.8751 3.2267 -0.062 -0.096374 -0.2559 2.9363 0.7594 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J20 compound treatment 0.462 0.42952 0.8698 0.455 0.42105 1.0362 1.333 1.2986 2.9754 2.8183 0.8622 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J21 mock treatment 0.083 0.050522 0.1023 0.083 0.049054 0.1207 1.917 1.8826 3.4862 2.1416 0.6137 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J22 mock treatment 0.25 0.21752 0.4405 -0.308 -0.34195 -0.8415 0.0 -0.034374 -0.0913 -0.2843 -0.2979 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J23 compound treatment 0.0 -0.032478 -0.0658 0.077 0.043054 0.106 0.2 0.16563 0.4398 0.2771 0.6062 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 J24 compound treatment -0.167 -0.19948 -0.4039 -0.4 -0.43395 -1.068 0.0 -0.034374 -0.0913 -0.9025 -0.7879 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K01 compound treatment 2.944 2.9115 3.0871 1.462 1.4281 2.8808 1.0 0.96563 2.564 4.9259 0.9972 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K02 compound treatment 0.0 -0.032478 -0.0658 -0.182 -0.21595 -0.5315 -0.083 -0.11737 -0.3117 -0.5247 -0.8469 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K03 compound treatment -0.062 -0.094478 -0.1913 -0.071 -0.10495 -0.2583 -0.25 -0.28437 -0.7551 -0.6955 -0.8475 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K04 compound treatment 0.118 0.085522 0.1732 0.231 0.19705 0.485 0.167 0.13263 0.3522 0.5833 0.935 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K05 compound treatment 0.607 0.57452 1.1634 0.182 0.14805 0.3644 0.182 0.14763 0.392 1.1083 0.8655 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K06 compound treatment 1.037 1.0045 1.9986 0.917 0.88305 2.1732 1.077 1.0426 2.6699 3.9501 0.9923 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K07 mock treatment -0.368 -0.40048 -0.8109 0.0 -0.033946 -0.0835 0.75 0.71563 1.9002 0.5806 0.2808 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K08 mock treatment 0.077 0.044522 0.0902 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.0691 0.392 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K09 compound treatment 0.533 0.50052 1.0135 0.5 0.46605 1.147 0.583 0.54863 1.4567 2.0884 0.9884 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K10 compound treatment 1.125 1.0925 2.0873 0.5 0.46605 1.147 0.714 0.67963 1.8046 2.9092 0.9736 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K11 compound treatment -0.333 -0.36548 -0.7401 -0.235 -0.26895 -0.6619 -0.154 -0.18837 -0.5002 -1.0982 -0.9878 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K12 compound treatment 0.125 0.092522 0.1874 2.394 2.3601 3.5075 0.333 0.29863 0.7929 2.591 0.7195 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K13 compound treatment 0.105 0.072522 0.1469 0.077 0.043054 0.106 0.25 0.21563 0.5725 0.4765 0.7935 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K14 compound treatment 1.563 1.5305 2.4448 0.917 0.88305 2.1732 0.917 0.88263 2.3436 4.0193 0.9988 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K15 mock treatment -0.125 -0.15748 -0.3189 -0.154 -0.18795 -0.4625 -0.083 -0.11737 -0.3117 -0.6311 -0.9823 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K16 mock treatment -0.176 -0.20848 -0.4222 -0.077 -0.11095 -0.273 -0.083 -0.11737 -0.3117 -0.5813 -0.9827 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K17 compound treatment 0.586 0.55352 1.1208 0.417 0.38305 0.9427 0.385 0.35063 0.931 1.7289 0.9962 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K18 compound treatment 1.111 1.0785 2.0737 0.333 0.29905 0.736 0.846 0.81163 2.1551 2.8664 0.9307 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K19 compound treatment 0.5 0.46752 0.9467 0.214 0.18005 0.4431 0.522 0.48763 1.2948 1.5499 0.9314 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K20 compound treatment 0.214 0.18152 0.3676 0.75 0.71605 1.7622 0.615 0.58063 1.5417 2.1197 0.8944 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K21 compound treatment 0.4 0.36752 0.7442 0.417 0.38305 0.9427 0.385 0.35063 0.931 1.5115 0.9946 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K22 compound treatment -0.053 -0.085478 -0.1731 0.357 0.32305 0.795 0.286 0.25163 0.6681 0.7448 0.7075 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K23 mock treatment 0.0 -0.032478 -0.0658 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.2483 -0.8408 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 K24 mock treatment 0.176 0.14352 0.2906 -0.381 -0.41495 -1.0212 -0.214 -0.24837 -0.6595 -0.8026 -0.6421 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L01 compound treatment 0.095 0.062522 0.1266 0.071 0.037054 0.0912 -0.385 -0.41937 -1.1135 -0.5172 -0.4599 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L02 compound treatment 0.278 0.24552 0.4972 0.786 0.75205 1.8508 -0.1 -0.13437 -0.3568 1.1496 0.5897 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L03 compound treatment -0.231 -0.26348 -0.5335 0.333 0.29905 0.736 0.1 0.065626 0.1743 0.2175 0.235 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L04 compound treatment -0.5 -0.53248 -1.0782 -0.417 -0.45095 -1.1098 -0.6 -0.63437 -1.6844 -2.2358 -0.9775 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L05 compound treatment 0.094 0.061522 0.1246 0.2 0.16605 0.4087 0.455 0.42063 1.1169 0.9527 0.7967 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L06 compound treatment 0.75 0.71752 1.4529 0.625 0.59105 1.4546 1.0 0.96563 2.564 3.159 0.9612 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L07 mock treatment -0.316 -0.34848 -0.7056 -0.152 -0.18595 -0.4576 0.263 0.22863 0.6071 -0.3211 -0.3096 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L08 mock treatment -0.133 -0.16548 -0.3351 -0.083 -0.11695 -0.2878 0.071 0.036626 0.0973 -0.3035 -0.671 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L09 compound treatment 0.0 -0.032478 -0.0658 -0.067 -0.10095 -0.2484 0.071 0.036626 0.0973 -0.1253 -0.4558 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L10 compound treatment 0.278 0.24552 0.4972 0.25 0.21605 0.5317 0.5 0.46563 1.2364 1.3078 0.9116 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L11 compound treatment 0.389 0.35652 0.7219 1.125 1.0911 2.5335 0.467 0.43263 1.1487 2.5427 0.8848 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L12 compound treatment 0.273 0.24052 0.487 0.294 0.26005 0.64 0.071 0.036626 0.0973 0.7068 0.8725 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L13 compound treatment 0.895 0.86252 1.7465 -0.067 -0.10095 -0.2484 0.692 0.65763 1.7462 1.8731 0.7546 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L14 compound treatment 0.056 0.023522 0.0476 -0.5 -0.53395 -1.3141 -0.6 -0.63437 -1.6844 -1.7037 -0.7973 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L15 mock treatment 0.154 0.12152 0.2461 0.25 0.21605 0.5317 -0.1 -0.13437 -0.3568 0.2431 0.3543 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L16 mock treatment -0.083 -0.11548 -0.2338 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.118 -0.4236 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L17 compound treatment 0.25 0.21752 0.4405 0.909 0.87505 2.1535 0.455 0.42063 1.1169 2.1425 0.8689 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L18 compound treatment 1.563 1.5305 2.4448 1.571 1.5371 2.9752 1.5 1.4656 3.1436 4.9442 0.9946 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L19 compound treatment 0.944 0.91152 1.8458 1.667 1.6331 3.0525 0.313 0.27863 0.7398 3.2551 0.8935 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L20 compound treatment 0.647 0.61452 1.2444 0.313 0.27905 0.6868 0.571 0.53663 1.4249 1.9376 0.9628 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L21 compound treatment -0.059 -0.091478 -0.1852 0.067 0.033054 0.0813 0.071 0.036626 0.0973 -0.0038 -0.0171 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L22 compound treatment -0.278 -0.31048 -0.6287 0.063 0.029054 0.0715 -0.187 -0.22137 -0.5878 -0.6611 -0.7654 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L23 mock treatment 0.0 -0.032478 -0.0658 0.188 0.15405 0.3791 0.214 0.17963 0.477 0.4563 0.7446 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 L24 mock treatment 0.125 0.092522 0.1874 0.227 0.19305 0.4751 0.286 0.25163 0.6681 0.7682 0.9135 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M01 compound treatment -0.062 -0.094478 -0.1913 -0.162 -0.19595 -0.4822 0.286 0.25163 0.6681 -0.0031 -0.0037 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M02 compound treatment -0.294 -0.32648 -0.6611 0.091 0.057054 0.1404 0.167 0.13263 0.3522 -0.0973 -0.1277 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M03 compound treatment 0.429 0.39652 0.8029 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 0.2333 0.2699 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M04 compound treatment 1.111 1.0785 2.0737 0.5 0.46605 1.147 0.357 0.32263 0.8567 2.354 0.9342 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M05 compound treatment -0.984 -1.0165 -2.0583 0.0 -0.033946 -0.0835 -0.417 -0.45137 -1.1985 -1.9285 -0.8092 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M06 compound treatment 0.125 0.092522 0.1874 0.5 0.46605 1.147 0.308 0.27363 0.7265 1.1898 0.8681 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M07 compound treatment 0.7 0.66752 1.3517 0.5 0.46605 1.147 0.056 0.021626 0.0574 1.4758 0.832 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M08 compound treatment 0.875 0.84252 1.706 0.9 0.86605 2.1314 0.833 0.79863 2.1205 3.4398 0.9951 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M09 mock treatment -0.167 -0.19948 -0.4039 -0.182 -0.21595 -0.5315 0.231 0.19663 0.5221 -0.2386 -0.2816 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M10 mock treatment -0.071 -0.10348 -0.2095 -0.84 -0.87395 -2.1508 -0.357 -0.39137 -1.0392 -1.9627 -0.8185 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M11 compound treatment 0.154 0.12152 0.2461 0.333 0.29905 0.736 0.333 0.29863 0.7929 1.0248 0.9237 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M12 compound treatment 0.35 0.31752 0.643 -0.128 -0.16195 -0.3986 0.824 0.78963 2.0966 1.3516 0.6064 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M13 mock treatment 0.125 0.092522 0.1874 -0.467 -0.50095 -1.2329 0.0 -0.034374 -0.0913 -0.6563 -0.5249 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M14 mock treatment 0.313 0.28052 0.568 -0.154 -0.18795 -0.4625 0.0 -0.034374 -0.0913 0.0082 0.0111 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M15 compound treatment -0.059 -0.091478 -0.1852 0.667 0.63305 1.558 0.2 0.16563 0.4398 1.0465 0.6422 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M16 compound treatment 0.278 0.24552 0.4972 -0.364 -0.39795 -0.9794 -0.077 -0.11137 -0.2957 -0.4491 -0.3949 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M17 compound treatment 0.119 0.086522 0.1752 0.818 0.78405 1.9296 0.769 0.73463 1.9506 2.3414 0.8516 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M18 compound treatment 0.526 0.49352 0.9993 0.909 0.87505 2.1535 1.143 1.1086 2.7551 3.411 0.9379 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M19 compound treatment 0.625 0.59252 1.1998 0.4 0.36605 0.9009 -0.118 -0.15237 -0.4046 0.9792 0.6302 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M20 compound treatment 0.688 0.65552 1.3274 0.5 0.46605 1.147 0.733 0.69863 1.855 2.4996 0.979 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M21 compound treatment 0.077 0.044522 0.0902 0.0 -0.033946 -0.0835 0.214 0.17963 0.477 0.2792 0.5668 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M22 compound treatment -0.118 -0.15048 -0.3047 0.565 0.53105 1.3069 0.714 0.67963 1.8046 1.6205 0.7206 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M23 compound treatment 0.643 0.61052 1.2363 0.5 0.46605 1.147 0.857 0.82263 2.1843 2.6371 0.9556 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 M24 compound treatment 2.867 2.8345 3.0622 0.029 -0.0049463 -0.0122 1.636 1.6016 3.2662 3.6467 0.8145 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N01 compound treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.021 -0.1271 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N02 compound treatment 0.474 0.44152 0.8941 0.5 0.46605 1.147 0.455 0.42063 1.1169 1.8232 0.9943 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N03 compound treatment 0.737 0.70452 1.4266 0.909 0.87505 2.1535 0.867 0.83263 2.2108 3.3434 0.9833 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N04 compound treatment -0.067 -0.099478 -0.2014 0.5 0.46605 1.147 0.545 0.51063 1.3558 1.3287 0.7434 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N05 compound treatment 2.182 2.1495 2.7947 0.917 0.88305 2.1732 0.75 0.71563 1.9002 3.9653 0.9869 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N06 compound treatment 0.098 0.065522 0.1327 -0.182 -0.21595 -0.5315 0.067 0.032626 0.0866 -0.1802 -0.325 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N07 compound treatment 0.467 0.43452 0.8799 0.9 0.86605 2.1314 0.063 0.028626 0.076 1.7824 0.7726 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N08 compound treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.083 -0.11737 -0.3117 -0.3954 -0.8932 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N09 mock treatment -0.077 -0.10948 -0.2217 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.1356 0.326 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N10 mock treatment -0.067 -0.099478 -0.2014 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 0.0016 0.0043 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N11 compound treatment 0.2 0.16752 0.3392 0.462 0.42805 1.0535 0.5 0.46563 1.2364 1.5179 0.9147 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N12 compound treatment 0.067 0.034522 0.0699 0.375 0.34105 0.8393 -0.167 -0.20137 -0.5347 0.2163 0.2168 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N13 mock treatment -0.062 -0.094478 -0.1913 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2114 -0.9278 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N14 mock treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0669 0.2117 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N15 compound treatment 0.111 0.078522 0.159 0.5 0.46605 1.147 0.455 0.42063 1.1169 1.3988 0.8695 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N16 compound treatment -0.067 -0.099478 -0.2014 -0.1 -0.13395 -0.3296 0.182 0.14763 0.392 -0.0803 -0.1459 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N17 compound treatment 0.381 0.34852 0.7057 0.273 0.23905 0.5883 0.167 0.13263 0.3522 0.9504 0.9659 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N18 compound treatment -0.381 -0.41348 -0.8373 -0.091 -0.12495 -0.3075 0.2 0.16563 0.4398 -0.407 -0.4093 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N19 compound treatment 0.5 0.46752 0.9467 0.9 0.86605 2.1314 -0.235 -0.26937 -0.7153 1.3642 0.5592 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N20 compound treatment -0.167 -0.19948 -0.4039 0.1 0.066054 0.1626 0.462 0.42763 1.1355 0.5162 0.4245 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N21 compound treatment -1.231 -1.2635 -2.5585 -0.929 -0.96295 -2.3699 -0.538 -0.57237 -1.5198 -3.7228 -0.9786 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N22 compound treatment -0.154 -0.18648 -0.3776 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 -0.2009 -0.4986 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N23 compound treatment -0.8 -0.83248 -1.6857 -0.923 -0.95695 -2.3551 -0.8 -0.83437 -2.2155 -3.6121 -0.9906 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 N24 compound treatment 0.071 0.038522 0.078 -0.077 -0.11095 -0.273 0.0 -0.034374 -0.0913 -0.1653 -0.5542 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O01 compound treatment -0.333 -0.36548 -0.7401 -0.25 -0.28395 -0.6988 -0.333 -0.36737 -0.9755 -1.3939 -0.9887 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O02 compound treatment 1.267 1.2345 2.2171 0.545 0.51105 1.2577 0.818 0.78363 2.0807 3.2075 0.9748 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O03 compound treatment 0.353 0.32052 0.649 0.154 0.12005 0.2955 0.25 0.21563 0.5725 0.8759 0.9577 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O04 compound treatment 0.412 0.37952 0.7685 0.385 0.35105 0.864 0.692 0.65763 1.7462 1.9506 0.9314 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O05 compound treatment 0.217 0.18452 0.3736 0.583 0.54905 1.3512 0.846 0.81163 2.1551 2.2401 0.8713 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O06 compound treatment 0.889 0.85652 1.7344 0.091 0.057054 0.1404 0.308 0.27363 0.7265 1.5019 0.7965 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O07 compound treatment 2.286 2.2535 2.8417 1.0 0.96605 2.3775 0.952 0.91763 2.4365 4.42 0.9967 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O08 compound treatment 0.143 0.11052 0.2238 0.417 0.38305 0.9427 0.538 0.50363 1.3372 1.4455 0.8754 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O09 compound treatment 0.4 0.36752 0.7442 0.417 0.38305 0.9427 0.846 0.81163 2.1551 2.2182 0.8991 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O10 compound treatment 0.0 -0.032478 -0.0658 -0.308 -0.34195 -0.8415 -0.417 -0.45137 -1.1985 -1.2158 -0.8294 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O11 mock treatment 0.0 -0.032478 -0.0658 -0.143 -0.17695 -0.4355 0.0 -0.034374 -0.0913 -0.3421 -0.7606 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O12 mock treatment -0.125 -0.15748 -0.3189 -0.286 -0.31995 -0.7874 -0.071 -0.10537 -0.2798 -0.8003 -0.8947 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O13 compound treatment 0.765 0.73252 1.4833 0.545 0.51105 1.2577 -0.182 -0.21637 -0.5745 1.2508 0.6168 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O14 compound treatment 1.6 1.5675 2.4699 0.636 0.60205 1.4817 0.917 0.88263 2.3436 3.6345 0.9788 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O15 compound treatment 0.5 0.46752 0.9467 0.5 0.46605 1.147 0.333 0.29863 0.7929 1.6666 0.9888 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O16 compound treatment -0.056 -0.088478 -0.1792 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.2678 0.3557 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O17 compound treatment 0.714 0.68152 1.38 0.545 0.51105 1.2577 0.75 0.71563 1.9002 2.62 0.9835 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O18 compound treatment 0.92 0.88752 1.7972 0.417 0.38305 0.9427 0.692 0.65763 1.7462 2.59 0.9674 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O19 compound treatment 0.063 0.030522 0.0618 0.222 0.18805 0.4628 0.381 0.34663 0.9204 0.8343 0.8084 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O20 compound treatment 0.467 0.43452 0.8799 1.0 0.96605 2.3775 1.077 1.0426 2.6699 3.4221 0.9295 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O21 compound treatment 0.5 0.46752 0.9467 0.417 0.38305 0.9427 0.462 0.42763 1.1355 1.7464 0.996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O22 compound treatment 0.588 0.55552 1.1249 0.846 0.81205 1.9985 0.667 0.63263 1.6798 2.7731 0.9755 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O23 compound treatment 0.158 0.12552 0.2542 0.846 0.81205 1.9985 0.429 0.39463 1.0478 1.9055 0.8392 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 O24 compound treatment 0.222 0.18952 0.3838 0.071 0.037054 0.0912 0.071 0.036626 0.0973 0.3304 0.8132 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P01 compound treatment -0.353 -0.38548 -0.7806 0.0 -0.033946 -0.0835 -0.15 -0.18437 -0.4896 -0.7815 -0.8448 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P02 compound treatment 0.368 0.33552 0.6794 0.214 0.18005 0.4431 0.182 0.14763 0.392 0.8744 0.9706 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P03 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.0652 -0.4717 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P04 compound treatment -1.067 -1.0995 -2.2264 -0.923 -0.95695 -2.3551 -1.182 -1.2164 -3.2298 -4.5098 -0.9857 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P05 compound treatment 0.588 0.55552 1.1249 0.364 0.33005 0.8123 0.727 0.69263 1.8391 2.1802 0.9464 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P06 compound treatment 0.063 0.030522 0.0618 0.067 0.033054 0.0813 -0.083 -0.11737 -0.3117 -0.0973 -0.2966 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P07 compound treatment 0.826 0.79352 1.6068 0.486 0.45205 1.1125 0.625 0.59063 1.5683 2.4755 0.9879 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P08 compound treatment 0.188 0.15552 0.3149 0.063 0.029054 0.0715 0.0 -0.034374 -0.0913 0.1704 0.5078 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P09 compound treatment -0.316 -0.34848 -0.7056 0.067 0.033054 0.0813 0.071 0.036626 0.0973 -0.3043 -0.4244 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P10 compound treatment 0.176 0.14352 0.2906 0.333 0.29905 0.736 0.111 0.076626 0.2035 0.7102 0.8692 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P11 mock treatment 0.44 0.40752 0.8252 -0.172 -0.20595 -0.5068 -0.053 -0.087374 -0.232 0.0499 0.0501 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P12 mock treatment 0.421 0.38852 0.7867 -0.133 -0.16695 -0.4109 -0.143 -0.17737 -0.471 -0.0549 -0.0546 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P13 compound treatment 0.368 0.33552 0.6794 0.0 -0.033946 -0.0835 0.05 0.015626 0.0415 0.368 0.5366 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P14 compound treatment 0.429 0.39652 0.8029 0.308 0.27405 0.6745 0.182 0.14763 0.392 1.0793 0.9641 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P15 compound treatment -0.294 -0.32648 -0.6611 0.167 0.13305 0.3275 0.0 -0.034374 -0.0913 -0.2453 -0.33 346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P16 compound treatment -0.222 -0.25448 -0.5153 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 -0.1953 -0.332 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P17 compound treatment -0.125 -0.15748 -0.3189 0.545 0.51105 1.2577 0.545 0.51063 1.3558 1.3248 0.706 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P18 compound treatment -0.941 -0.97348 -1.9712 -0.937 -0.97095 -2.3895 -0.75 -0.78437 -2.0827 -3.7201 -0.9966 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P19 compound treatment 0.393 0.36052 0.73 -0.512 -0.54595 -1.3436 -0.176 -0.21037 -0.5586 -0.6767 -0.4157 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P20 compound treatment -0.294 -0.32648 -0.6611 -0.067 -0.10095 -0.2484 -0.125 -0.15937 -0.4232 -0.7694 -0.9346 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P21 compound treatment 0.0 -0.032478 -0.0658 0.067 0.033054 0.0813 0.133 0.098626 0.2619 0.1602 0.5681 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P22 compound treatment 0.667 0.63452 1.2849 0.5 0.46605 1.147 0.882 0.84763 2.2507 2.7034 0.9539 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P23 compound treatment -1.182 -1.2145 -2.4592 -0.708 -0.74195 -1.826 -0.684 -0.71837 -1.9075 -3.5753 -0.9908 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2296 P24 compound treatment -0.526 -0.55848 -1.1309 -0.4 -0.43395 -1.068 -0.267 -0.30137 -0.8002 -1.7315 -0.9899 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A01 compound treatment 0.125 0.092522 0.1874 -0.25 -0.28395 -0.6988 -0.143 -0.17737 -0.471 -0.5672 -0.657 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A02 compound treatment -0.067 -0.099478 -0.2014 -0.286 -0.31995 -0.7874 -0.143 -0.17737 -0.471 -0.8428 -0.8972 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A03 compound treatment -0.111 -0.14348 -0.2905 -0.077 -0.11095 -0.273 0.333 0.29863 0.7929 0.1324 0.1492 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A04 compound treatment 0.2 0.16752 0.3392 0.364 0.33005 0.8123 0.0 -0.034374 -0.0913 0.6121 0.6917 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A05 compound treatment -0.361 -0.39348 -0.7968 0.091 0.057054 0.1404 -0.308 -0.34237 -0.9091 -0.9038 -0.7427 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A06 compound treatment -0.333 -0.36548 -0.7401 -0.091 -0.12495 -0.3075 0.0 -0.034374 -0.0913 -0.6575 -0.8152 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A07 compound treatment 0.25 0.21752 0.4405 0.0 -0.033946 -0.0835 -0.25 -0.28437 -0.7551 -0.2299 -0.2618 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A08 compound treatment -0.133 -0.16548 -0.3351 -0.091 -0.12495 -0.3075 0.214 0.17963 0.477 -0.0956 -0.1451 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A09 compound treatment 0.714 0.68152 1.38 0.5 0.46605 1.147 1.0 0.96563 2.564 2.9393 0.9392 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A10 compound treatment -0.187 -0.21948 -0.4444 0.071 0.037054 0.0912 0.467 0.43263 1.1487 0.4593 0.3719 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A11 compound treatment -0.75 -0.78248 -1.5845 -0.455 -0.48895 -1.2033 -0.357 -0.39137 -1.0392 -2.2095 -0.9843 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A12 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0072 0.0322 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A13 mock treatment 0.25 0.21752 0.4405 -0.333 -0.36695 -0.9031 0.231 0.19663 0.5221 0.0343 0.0303 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A14 mock treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.357 -0.39137 -1.0392 -0.4489 -0.4112 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A15 compound treatment 0.556 0.52352 1.0601 1.0 0.96605 2.3775 0.417 0.38263 1.016 2.5713 0.9202 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A16 compound treatment 0.722 0.68952 1.3962 0.917 0.88305 2.1732 0.462 0.42763 1.1355 2.7164 0.9627 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A17 compound treatment -0.088 -0.12048 -0.244 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.3598 -0.9171 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A18 compound treatment 0.261 0.22852 0.4627 0.727 0.69305 1.7056 0.929 0.89463 2.3754 2.6234 0.8861 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A19 compound treatment 0.588 0.55552 1.1249 0.375 0.34105 0.8393 0.467 0.43263 1.1487 1.7973 0.9909 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A20 compound treatment 0.643 0.61052 1.2363 0.636 0.60205 1.4817 0.429 0.39463 1.0478 2.1742 0.9901 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A21 compound treatment -0.615 -0.64748 -1.3111 -0.545 -0.57895 -1.4248 0.357 0.32263 0.8567 -1.085 -0.5124 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A22 compound treatment -0.071 -0.10348 -0.2095 0.071 0.037054 0.0912 0.2 0.16563 0.4398 0.1856 0.3745 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A23 compound treatment 0.467 0.43452 0.8799 0.833 0.79905 1.9665 0.571 0.53663 1.4249 2.466 0.9547 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 A24 compound treatment 0.188 0.15552 0.3149 0.538 0.50405 1.2405 0.538 0.50363 1.3372 1.6701 0.9023 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B01 compound treatment 2.5 2.4675 2.9305 0.833 0.79905 1.9665 0.917 0.88263 2.3436 4.1804 0.9868 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B02 mock treatment -0.353 -0.38548 -0.7806 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.4223 -0.529 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B03 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 0.091 0.056626 0.1504 0.2379 0.6495 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B04 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.0117 -0.0697 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B05 compound treatment 0.19 0.15752 0.319 0.182 0.14805 0.3644 0.118 0.083626 0.222 0.5227 0.9812 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B06 mock treatment -0.517 -0.54948 -1.1127 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.8522 -0.7408 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B07 compound treatment 4.026 3.9935 3.3639 1.25 1.2161 2.6734 0.105 0.070626 0.1875 3.5939 0.8356 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B08 mock treatment -0.083 -0.11548 -0.2338 0.4 0.36605 0.9009 0.167 0.13263 0.3522 0.5884 0.5913 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B09 compound treatment 1.0 0.96752 1.9592 0.769 0.73505 1.809 -0.056 -0.090374 -0.24 2.037 0.7608 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B10 mock treatment 0.071 0.038522 0.078 0.357 0.32305 0.795 0.077 0.042626 0.1132 0.5694 0.7057 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B11 compound treatment 0.643 0.61052 1.2363 0.692 0.65805 1.6195 0.667 0.63263 1.6798 2.6186 0.9917 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B12 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2219 -0.9119 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B13 mock treatment 0.563 0.53052 1.0743 0.308 0.27405 0.6745 0.417 0.38263 1.016 1.5962 0.9822 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B14 mock treatment -0.111 -0.14348 -0.2905 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2687 -0.8508 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B15 compound treatment -0.267 -0.29948 -0.6064 -0.364 -0.39795 -0.9794 -0.273 -0.30737 -0.8162 -1.3868 -0.9823 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B16 mock treatment 0.0 -0.032478 -0.0658 -0.111 -0.14495 -0.3567 0.154 0.11963 0.3176 -0.0605 -0.1256 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B17 compound treatment 1.263 1.2305 2.2136 0.545 0.51105 1.2577 1.0 0.96563 2.564 3.4845 0.9644 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B18 mock treatment 0.0 -0.032478 -0.0658 -0.083 -0.11695 -0.2878 0.143 0.10863 0.2884 -0.0376 -0.0911 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B19 compound treatment 0.5 0.46752 0.9467 0.917 0.88305 2.1732 -0.19 -0.22437 -0.5958 1.4573 0.5962 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B20 mock treatment -0.167 -0.19948 -0.4039 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 -0.0781 -0.144 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B21 compound treatment -0.692 -0.72448 -1.467 -0.462 -0.49595 -1.2205 -0.353 -0.38737 -1.0286 -2.1455 -0.9897 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B22 mock treatment 0.143 0.11052 0.2238 -0.077 -0.11095 -0.273 -0.118 -0.15237 -0.4046 -0.262 -0.488 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B23 compound treatment 0.077 0.044522 0.0902 0.308 0.27405 0.6745 0.154 0.11963 0.3176 0.6248 0.8321 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 B24 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C01 compound treatment -0.125 -0.15748 -0.3189 0.333 0.29905 0.736 -0.083 -0.11737 -0.3117 0.0609 0.0707 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C02 compound treatment -0.133 -0.16548 -0.3351 -0.182 -0.21595 -0.5315 -0.25 -0.28437 -0.7551 -0.9362 -0.9531 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C03 compound treatment 0.053 0.020522 0.0416 0.6 0.56605 1.3931 -0.167 -0.20137 -0.5347 0.5196 0.3481 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C04 compound treatment 0.211 0.17852 0.3615 0.25 0.21605 0.5317 0.5 0.46563 1.2364 1.2295 0.8823 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C05 compound treatment 0.55 0.51752 1.0479 0.909 0.87505 2.1535 0.417 0.38263 1.016 2.4349 0.936 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C06 compound treatment 0.5 0.46752 0.9467 0.091 0.057054 0.1404 -0.083 -0.11737 -0.3117 0.4477 0.4448 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C07 compound treatment 1.0 0.96752 1.9592 1.118 1.0841 2.5252 1.235 1.2006 2.8661 4.2438 0.9885 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C08 compound treatment 0.375 0.34252 0.6936 0.923 0.88905 2.188 1.071 1.0366 2.6619 3.2005 0.9106 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C09 compound treatment 0.286 0.25352 0.5134 0.167 0.13305 0.3275 0.083 0.048626 0.1291 0.56 0.8997 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C10 compound treatment 0.353 0.32052 0.649 0.308 0.27405 0.6745 0.231 0.19663 0.5221 1.0655 0.9942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C11 mock treatment 0.647 0.61452 1.2444 -0.143 -0.17695 -0.4355 -0.143 -0.17737 -0.471 0.1951 0.1394 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C12 mock treatment -0.524 -0.55648 -1.1268 0.071 0.037054 0.0912 -0.2 -0.23437 -0.6223 -0.9572 -0.7418 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C13 compound treatment 0.235 0.20252 0.4101 0.25 0.21605 0.5317 0.167 0.13263 0.3522 0.7471 0.9853 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C14 compound treatment 0.5 0.46752 0.9467 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.5852 0.6081 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C15 mock treatment 0.294 0.26152 0.5296 -0.2 -0.23395 -0.5758 0.091 0.056626 0.1504 0.0601 0.0755 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C16 mock treatment 0.0 -0.032478 -0.0658 -0.167 -0.20095 -0.4945 0.0 -0.034374 -0.0913 -0.3762 -0.7417 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C17 compound treatment 0.571 0.53852 1.0905 0.182 0.14805 0.3644 0.25 0.21563 0.5725 1.1705 0.9113 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C18 compound treatment -0.083 -0.11548 -0.2338 -0.273 -0.30695 -0.7554 -0.75 -0.78437 -2.0827 -1.7736 -0.7961 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C19 compound treatment 0.308 0.27552 0.5579 0.529 0.49505 1.2183 0.2 0.16563 0.4398 1.2794 0.9072 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C20 compound treatment 0.2 0.16752 0.3392 0.417 0.38305 0.9427 0.462 0.42763 1.1355 1.3957 0.9217 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C21 compound treatment 0.4 0.36752 0.7442 0.571 0.53705 1.3217 0.833 0.79863 2.1205 2.4171 0.9271 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C22 compound treatment -0.133 -0.16548 -0.3351 -0.231 -0.26495 -0.652 0.25 0.21563 0.5725 -0.2394 -0.2573 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C23 compound treatment -0.389 -0.42148 -0.8535 0.143 0.10905 0.2684 0.143 0.10863 0.2884 -0.1713 -0.1822 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 C24 compound treatment 0.706 0.67352 1.3638 0.571 0.53705 1.3217 0.667 0.63263 1.6798 2.5203 0.994 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D01 compound treatment -0.182 -0.21448 -0.4343 -0.143 -0.17695 -0.4355 -0.143 -0.17737 -0.471 -0.7741 -0.9993 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D02 mock treatment -0.429 -0.46148 -0.9345 -0.25 -0.28395 -0.6988 0.091 0.056626 0.1504 -0.8562 -0.7277 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D03 compound treatment 0.053 0.020522 0.0416 -0.077 -0.11095 -0.273 -0.167 -0.20137 -0.5347 -0.4424 -0.735 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D04 mock treatment -0.133 -0.16548 -0.3351 -0.083 -0.11695 -0.2878 0.091 0.056626 0.1504 -0.2728 -0.5847 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D05 compound treatment 0.176 0.14352 0.2906 0.385 0.35105 0.864 0.455 0.42063 1.1169 1.3114 0.9097 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D06 mock treatment 0.375 0.34252 0.6936 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.4268 0.6007 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D07 compound treatment -0.13 -0.16248 -0.329 0.528 0.49405 1.2159 0.211 0.17663 0.469 0.7828 0.5824 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D08 mock treatment 0.316 0.28352 0.5741 0.188 0.15405 0.3791 0.235 0.20063 0.5327 0.8579 0.986 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D09 compound treatment 0.048 0.015522 0.0314 -0.067 -0.10095 -0.2484 -0.185 -0.21937 -0.5825 -0.4616 -0.728 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D10 mock treatment 0.083 0.050522 0.1023 0.267 0.23305 0.5736 0.0 -0.034374 -0.0913 0.3375 0.5723 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D11 mock treatment -0.27 -0.30248 -0.6125 -0.158 -0.19195 -0.4724 -0.045 -0.079374 -0.2108 -0.748 -0.9331 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D12 mock treatment -0.095 -0.12748 -0.2581 0.133 0.099054 0.2438 0.0 -0.034374 -0.0913 -0.061 -0.1664 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D13 compound treatment 0.05 0.017522 0.0355 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -0.1893 -0.6435 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D14 mock treatment -0.238 -0.27048 -0.5477 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 -0.2992 -0.5266 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D15 mock treatment -0.12 -0.15248 -0.3088 -0.143 -0.17695 -0.4355 -0.167 -0.20137 -0.5347 -0.7384 -0.9773 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D16 mock treatment -0.108 -0.14048 -0.2845 -0.154 -0.18795 -0.4625 -0.083 -0.11737 -0.3117 -0.6112 -0.9762 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D17 compound treatment -0.5 -0.53248 -1.0782 0.154 0.12005 0.2955 0.0 -0.034374 -0.0913 -0.5046 -0.4499 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D18 mock treatment -0.136 -0.16848 -0.3412 0.188 0.15405 0.3791 0.0 -0.034374 -0.0913 -0.0308 -0.0594 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D19 compound treatment 0.0 -0.032478 -0.0658 -0.154 -0.18795 -0.4625 0.15 0.11563 0.307 -0.1278 -0.2285 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D20 mock treatment -0.111 -0.14348 -0.2905 0.067 0.033054 0.0813 -0.133 -0.16737 -0.4444 -0.3774 -0.7025 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D21 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.867 0.83263 2.2108 1.1902 0.5377 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D22 mock treatment -0.4 -0.43248 -0.8757 -0.227 -0.26095 -0.6422 0.0 -0.034374 -0.0913 -0.9291 -0.8525 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D23 compound treatment 0.185 0.15252 0.3088 -0.175 -0.20895 -0.5142 0.267 0.23263 0.6177 0.238 0.2765 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 D24 mock treatment 0.214 0.18152 0.3676 -0.067 -0.10095 -0.2484 0.2 0.16563 0.4398 0.3227 0.5166 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E01 mock treatment 0.235 0.20252 0.4101 0.059 0.025054 0.0617 0.0 -0.034374 -0.0913 0.2197 0.5173 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E02 mock treatment -0.118 -0.15048 -0.3047 -0.895 -0.92895 -2.2862 0.235 0.20063 0.5327 -1.1883 -0.502 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E03 compound treatment 0.722 0.68952 1.3962 -0.059 -0.092946 -0.2287 0.643 0.60863 1.616 1.6071 0.7482 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E04 compound treatment 0.063 0.030522 0.0618 0.0 -0.033946 -0.0835 0.308 0.27363 0.7265 0.4069 0.5544 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E05 compound treatment -0.8 -0.83248 -1.6857 0.083 0.049054 0.1207 0.421 0.38663 1.0266 -0.3108 -0.1572 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E06 compound treatment 0.526 0.49352 0.9993 0.846 0.81205 1.9985 0.75 0.71563 1.9002 2.8279 0.9641 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E07 compound treatment 0.118 0.085522 0.1732 0.091 0.057054 0.1404 0.083 0.048626 0.1291 0.2556 0.9921 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E08 compound treatment 1.733 1.7005 2.5551 0.727 0.69305 1.7056 1.615 1.5806 3.248 4.3352 0.9697 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E09 mock treatment -0.538 -0.57048 -1.1552 0.4 0.36605 0.9009 0.583 0.54863 1.4567 0.6942 0.336 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E10 mock treatment 0.467 0.43452 0.8799 0.077 0.043054 0.106 0.25 0.21563 0.5725 0.8997 0.8528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E11 compound treatment 0.182 0.14952 0.3028 0.462 0.42805 1.0535 0.5 0.46563 1.2364 1.4968 0.9059 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E12 compound treatment 0.364 0.33152 0.6713 0.2 0.16605 0.4087 0.053 0.018626 0.0495 0.6521 0.8281 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E13 compound treatment -0.118 -0.15048 -0.3047 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 -0.176 -0.5318 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E14 compound treatment 0.235 0.20252 0.4101 0.25 0.21605 0.5317 0.1 0.065626 0.1743 0.6444 0.9288 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E15 compound treatment -0.579 -0.61148 -1.2382 -0.364 -0.39795 -0.9794 0.0 -0.034374 -0.0913 -1.333 -0.843 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E16 compound treatment 0.125 0.092522 0.1874 0.182 0.14805 0.3644 0.308 0.27363 0.7265 0.738 0.8848 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E17 mock treatment -0.978 -1.0105 -2.0461 -0.182 -0.21595 -0.5315 -0.353 -0.38737 -1.0286 -2.082 -0.8856 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E18 mock treatment 0.261 0.22852 0.4627 0.077 0.043054 0.106 -0.231 -0.26537 -0.7046 -0.0785 -0.0924 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E19 compound treatment 0.5 0.46752 0.9467 0.364 0.33005 0.8123 0.417 0.38263 1.016 1.6021 0.9958 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E20 compound treatment 1.071 1.0385 2.0337 0.5 0.46605 1.147 0.538 0.50363 1.3372 2.6084 0.9694 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E21 compound treatment -0.067 -0.099478 -0.2014 0.3 0.26605 0.6548 0.583 0.54863 1.4567 1.1028 0.6851 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E22 compound treatment 0.067 0.034522 0.0699 0.364 0.33005 0.8123 0.667 0.63263 1.6798 1.4791 0.7922 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E23 compound treatment 0.111 0.078522 0.159 0.182 0.14805 0.3644 0.733 0.69863 1.855 1.3732 0.7238 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 E24 compound treatment 0.417 0.38452 0.7786 0.083 0.049054 0.1207 0.7 0.66563 1.7674 1.5397 0.7957 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F01 mock treatment 0.0 -0.032478 -0.0658 -0.333 -0.36695 -0.9031 -0.143 -0.17737 -0.471 -0.8313 -0.8145 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F02 mock treatment 0.067 0.034522 0.0699 0.667 0.63305 1.558 0.438 0.40363 1.0717 1.5586 0.8237 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F03 compound treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 1.0 0.96563 2.564 1.6314 0.6309 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F04 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 0.231 0.19663 0.5221 0.0859 0.141 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F05 compound treatment -0.146 -0.17848 -0.3614 0.455 0.42105 1.0362 0.25 0.21563 0.5725 0.7202 0.5818 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F06 mock treatment -0.167 -0.19948 -0.4039 0.273 0.23905 0.5883 0.222 0.18763 0.4982 0.3941 0.4528 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F07 compound treatment 0.4 0.36752 0.7442 0.625 0.59105 1.4546 0.875 0.84063 2.2321 2.5582 0.9248 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F08 mock treatment -0.125 -0.15748 -0.3189 -0.04 -0.073946 -0.182 0.143 0.10863 0.2884 -0.1227 -0.2627 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F09 mock treatment 0.0 -0.032478 -0.0658 -0.273 -0.30695 -0.7554 0.077 0.042626 0.1132 -0.4088 -0.5332 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F10 mock treatment 0.286 0.25352 0.5134 0.444 0.41005 1.0092 0.214 0.17963 0.477 1.1544 0.9396 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F11 compound treatment 0.0 -0.032478 -0.0658 0.308 0.27405 0.6745 0.533 0.49863 1.324 1.1158 0.7502 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F12 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.154 0.11963 0.3176 0.2981 0.8551 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F13 compound treatment -0.059 -0.091478 -0.1852 -0.182 -0.21595 -0.5315 -0.231 -0.26537 -0.7046 -0.8206 -0.9099 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F14 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 -0.062 -0.096374 -0.2559 -0.2339 -0.8442 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F15 compound treatment 0.412 0.37952 0.7685 0.154 0.12005 0.2955 0.143 0.10863 0.2884 0.7808 0.895 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F16 mock treatment 0.167 0.13452 0.2724 0.667 0.63305 1.558 0.5 0.46563 1.2364 1.7706 0.882 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F17 mock treatment -0.125 -0.15748 -0.3189 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 -0.1429 -0.387 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F18 mock treatment 0.133 0.10052 0.2036 -0.167 -0.20095 -0.4945 0.125 0.090626 0.2406 -0.0291 -0.0496 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F19 compound treatment 0.571 0.53852 1.0905 0.667 0.63305 1.558 1.0 0.96563 2.564 3.0094 0.9427 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F20 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.143 0.10863 0.2884 0.2358 0.65 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F21 compound treatment 0.615 0.58252 1.1796 0.545 0.51105 1.2577 1.0 0.96563 2.564 2.8875 0.9345 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F22 mock treatment 0.333 0.30052 0.6085 -0.043 -0.076946 -0.1894 0.071 0.036626 0.0973 0.2982 0.4625 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F23 compound treatment 0.5 0.46752 0.9467 2.357 2.3231 3.4887 2.533 2.4986 3.8566 4.7874 0.9057 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 F24 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2219 -0.9119 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G01 compound treatment -0.176 -0.20848 -0.4222 -0.182 -0.21595 -0.5315 -0.167 -0.20137 -0.5347 -0.8593 -0.9945 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G02 compound treatment 0.176 0.14352 0.2906 0.0 -0.033946 -0.0835 -0.182 -0.21637 -0.5745 -0.2121 -0.3268 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G03 mock treatment 0.0 -0.032478 -0.0658 0.167 0.13305 0.3275 -0.273 -0.30737 -0.8162 -0.3201 -0.363 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G04 mock treatment -0.062 -0.094478 -0.1913 -0.182 -0.21595 -0.5315 0.167 0.13263 0.3522 -0.214 -0.3215 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G05 compound treatment 0.273 0.24052 0.487 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.4163 0.7088 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G06 compound treatment 0.091 0.058522 0.1185 0.538 0.50405 1.2405 0.714 0.67963 1.8046 1.8265 0.8329 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G07 compound treatment -0.467 -0.49948 -1.0114 -0.167 -0.20095 -0.4945 -0.429 -0.46337 -1.2304 -1.5798 -0.9473 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G08 compound treatment 0.692 0.65952 1.3355 0.412 0.37805 0.9304 0.846 0.81163 2.1551 2.5524 0.9451 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G09 compound treatment 0.923 0.89052 1.8032 0.5 0.46605 1.147 1.25 1.2156 2.8834 3.368 0.9384 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G10 compound treatment 0.571 0.53852 1.0905 0.538 0.50405 1.2405 0.647 0.61263 1.6267 2.2849 0.9857 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G11 compound treatment -0.929 -0.96148 -1.9469 -0.786 -0.81995 -2.0179 -1.615 -1.6494 -4.3795 -4.8176 -0.9264 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G12 compound treatment 0.643 0.61052 1.2363 0.462 0.42805 1.0535 0.462 0.42763 1.1355 1.9775 0.9979 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G13 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 6.0E-4 0.0033 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G14 compound treatment -0.625 -0.65748 -1.3313 -0.545 -0.57895 -1.4248 -0.545 -0.57937 -1.5384 -2.4795 -0.9983 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G15 compound treatment 0.0 -0.032478 -0.0658 0.5 0.46605 1.147 0.2 0.16563 0.4398 0.8781 0.7138 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G16 compound treatment 0.133 0.10052 0.2036 0.091 0.057054 0.1404 0.455 0.42063 1.1169 0.8434 0.7373 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G17 compound treatment 0.346 0.31352 0.6349 0.364 0.33005 0.8123 0.231 0.19663 0.5221 1.1369 0.9838 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G18 compound treatment 0.571 0.53852 1.0905 0.643 0.60905 1.4989 1.125 1.0906 2.7323 3.0725 0.9306 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G19 mock treatment -0.2 -0.23248 -0.4708 -0.308 -0.34195 -0.8415 -0.333 -0.36737 -0.9755 -1.3208 -0.963 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G20 mock treatment 0.077 0.044522 0.0902 0.2 0.16605 0.4087 0.083 0.048626 0.1291 0.3625 0.8278 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G21 compound treatment 0.385 0.35252 0.7138 0.364 0.33005 0.8123 0.583 0.54863 1.4567 1.7221 0.9492 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G22 compound treatment 0.316 0.28352 0.5741 0.929 0.89505 2.2028 0.714 0.67963 1.8046 2.6451 0.9106 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G23 compound treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.1171 0.3184 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 G24 compound treatment 0.6 0.56752 1.1492 1.0 0.96605 2.3775 1.308 1.2736 2.9483 3.7384 0.9445 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H01 compound treatment 0.059 0.026522 0.0537 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 0.0696 0.3861 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H02 mock treatment -0.214 -0.24648 -0.4991 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3891 -0.7567 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H03 mock treatment -0.235 -0.26748 -0.5416 0.214 0.18005 0.4431 -0.091 -0.12537 -0.3329 -0.2491 -0.3214 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H04 mock treatment 0.071 0.038522 0.078 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.332 0.5529 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H05 compound treatment 0.048 0.015522 0.0314 0.462 0.42805 1.0535 0.455 0.42063 1.1169 1.2712 0.8278 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H06 mock treatment -0.105 -0.13748 -0.2784 0.091 0.057054 0.1404 0.083 0.048626 0.1291 -0.0051 -0.0152 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H07 compound treatment -0.187 -0.21948 -0.4444 0.556 0.52205 1.2848 0.0 -0.034374 -0.0913 0.4325 0.3174 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H08 mock treatment 0.0 -0.032478 -0.0658 0.182 0.14805 0.3644 0.083 0.048626 0.1291 0.2469 0.6298 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H09 compound treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.2433 0.6435 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H10 mock treatment 0.412 0.37952 0.7685 0.071 0.037054 0.0912 0.0 -0.034374 -0.0913 0.4437 0.5693 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H11 compound treatment 1.111 1.0785 2.0737 1.176 1.1421 2.5924 1.154 1.1196 2.7688 4.2925 0.993 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H12 mock treatment 0.0 -0.032478 -0.0658 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.0643 0.2209 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H13 compound treatment 0.368 0.33552 0.6794 0.313 0.27905 0.6868 0.091 0.056626 0.1504 0.8756 0.8956 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H14 mock treatment -0.184 -0.21648 -0.4384 0.154 0.12005 0.2955 0.091 0.056626 0.1504 0.0043 0.0078 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H15 compound treatment 0.684 0.65152 1.3193 1.143 1.1091 2.5546 0.909 0.87463 2.3223 3.5774 0.9679 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H16 mock treatment 0.071 0.038522 0.078 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.0734 0.3973 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H17 compound treatment -0.125 -0.15748 -0.3189 -0.385 -0.41895 -1.031 -0.091 -0.12537 -0.3329 -0.9716 -0.8603 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H18 mock treatment 0.45 0.41752 0.8455 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 0.3851 0.4238 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H19 mock treatment 0.0 -0.032478 -0.0658 0.407 0.37305 0.9181 0.267 0.23263 0.6177 0.8487 0.7656 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H20 mock treatment -0.062 -0.094478 -0.1913 -0.091 -0.12495 -0.3075 0.083 0.048626 0.1291 -0.2134 -0.5551 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H21 compound treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.154 0.11963 0.3176 0.317 0.6966 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H22 mock treatment 0.118 0.085522 0.1732 0.143 0.10905 0.2684 0.0 -0.034374 -0.0913 0.2022 0.6088 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H23 compound treatment 0.389 0.35652 0.7219 0.529 0.49505 1.2183 0.846 0.81163 2.1551 2.3644 0.9169 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 H24 mock treatment -0.421 -0.45348 -0.9183 0.143 0.10905 0.2684 0.071 0.036626 0.0973 -0.3191 -0.3318 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I01 compound treatment -0.062 -0.094478 -0.1913 0.375 0.34105 0.8393 -0.028 -0.062374 -0.1656 0.2785 0.3177 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I02 compound treatment 0.412 0.37952 0.7685 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 0.2248 0.2723 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I03 compound treatment 0.421 0.38852 0.7867 0.364 0.33005 0.8123 0.286 0.25163 0.6681 1.3089 0.9966 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I04 compound treatment 0.5 0.46752 0.9467 0.818 0.78405 1.9296 0.846 0.81163 2.1551 2.9049 0.9544 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I05 mock treatment -0.976 -1.0085 -2.0421 0.0 -0.033946 -0.0835 -0.071 -0.10537 -0.2798 -1.3888 -0.6732 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I06 mock treatment 0.136 0.10352 0.2096 0.0 -0.033946 -0.0835 -0.267 -0.30137 -0.8002 -0.3892 -0.4681 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I07 compound treatment -0.133 -0.16548 -0.3351 0.091 0.057054 0.1404 0.308 0.27363 0.7265 0.3071 0.378 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I08 compound treatment 0.867 0.83452 1.6898 0.333 0.29905 0.736 1.0 0.96563 2.564 2.8809 0.9123 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I09 compound treatment 0.067 0.034522 0.0699 0.182 0.14805 0.3644 0.077 0.042626 0.1132 0.3161 0.8148 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I10 compound treatment 0.188 0.15552 0.3149 0.6 0.56605 1.3931 0.692 0.65763 1.7462 1.9943 0.884 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I11 compound treatment 0.185 0.15252 0.3088 0.909 0.87505 2.1535 0.286 0.25163 0.6681 1.8074 0.7942 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I12 compound treatment 1.231 1.1985 2.1856 1.077 1.0431 2.4756 3.091 3.0566 4.1047 5.061 0.9607 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I13 compound treatment 0.556 0.52352 1.0601 0.056 0.022054 0.0543 -0.154 -0.18837 -0.5002 0.3546 0.3022 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I14 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 -0.154 -0.18837 -0.5002 -0.2457 -0.4692 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I15 compound treatment 0.5 0.46752 0.9467 0.583 0.54905 1.3512 0.786 0.75163 1.9957 2.479 0.9573 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I16 compound treatment 0.294 0.26152 0.5296 0.273 0.23905 0.5883 0.5 0.46563 1.2364 1.3592 0.9259 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I17 compound treatment -1.024 -1.0565 -2.1393 -0.5 -0.53395 -1.3141 -0.385 -0.41937 -1.1135 -2.6367 -0.96 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I18 compound treatment 0.095 0.062522 0.1266 0.25 0.21605 0.5317 0.231 0.19663 0.5221 0.6815 0.9016 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I19 compound treatment 0.118 0.085522 0.1732 0.0 -0.033946 -0.0835 -0.077 -0.11137 -0.2957 -0.119 -0.3373 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I20 compound treatment 0.643 0.61052 1.2363 0.333 0.29905 0.736 0.923 0.88863 2.3595 2.5009 0.905 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I21 mock treatment 0.0 -0.032478 -0.0658 -0.1 -0.13395 -0.3296 -0.154 -0.18837 -0.5002 -0.5171 -0.858 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I22 mock treatment 0.188 0.15552 0.3149 0.182 0.14805 0.3644 -0.2 -0.23437 -0.6223 0.0329 0.0418 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I23 compound treatment 0.306 0.27352 0.5539 0.75 0.71605 1.7622 0.262 0.22763 0.6044 1.6862 0.8675 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 I24 compound treatment -0.071 -0.10348 -0.2095 0.417 0.38305 0.9427 0.364 0.32963 0.8752 0.9286 0.7125 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J01 compound treatment 0.389 0.35652 0.7219 -0.182 -0.21595 -0.5315 0.083 0.048626 0.1291 0.1845 0.2037 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J02 mock treatment 0.158 0.12552 0.2542 0.167 0.13305 0.3275 0.077 0.042626 0.1132 0.4011 0.9336 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J03 compound treatment 2.533 2.5005 2.9433 2.083 2.0491 3.3366 2.308 2.2736 3.7357 5.7825 0.9953 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J04 mock treatment 0.111 0.078522 0.159 -0.583 -0.61695 -1.5183 0.0 -0.034374 -0.0913 -0.8375 -0.5476 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J05 mock treatment 0.143 0.11052 0.2238 -0.083 -0.11695 -0.2878 -0.154 -0.18837 -0.5002 -0.3257 -0.5263 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J06 mock treatment -0.118 -0.15048 -0.3047 0.0 -0.033946 -0.0835 0.4 0.36563 0.9708 0.3364 0.3295 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J07 compound treatment 1.615 1.5825 2.4799 1.0 0.96605 2.3775 1.75 1.7156 3.3604 4.7445 0.9873 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J08 mock treatment 0.188 0.15552 0.3149 0.0 -0.033946 -0.0835 0.267 0.23263 0.6177 0.4902 0.702 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J09 compound treatment -0.154 -0.18648 -0.3776 0.091 0.057054 0.1404 0.286 0.25163 0.6681 0.2488 0.3189 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J10 mock treatment 0.357 0.32452 0.6571 -0.286 -0.31995 -0.7874 0.143 0.10863 0.2884 0.0913 0.0857 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J11 compound treatment 1.533 1.5005 2.4239 0.923 0.88905 2.188 1.933 1.8986 3.4976 4.6821 0.9785 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J12 mock treatment -0.071 -0.10348 -0.2095 0.077 0.043054 0.106 0.083 0.048626 0.1291 0.0147 0.055 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J13 compound treatment -0.263 -0.29548 -0.5983 0.25 0.21605 0.5317 -0.083 -0.11737 -0.3117 -0.2184 -0.2542 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J14 mock treatment -0.233 -0.26548 -0.5376 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 -0.2841 -0.508 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J15 compound treatment 0.063 0.030522 0.0618 0.5 0.46605 1.147 0.214 0.17963 0.477 0.9733 0.7825 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J16 mock treatment -0.037 -0.069478 -0.1407 0.231 0.19705 0.485 0.083 0.048626 0.1291 0.2733 0.5244 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J17 compound treatment -0.043 -0.075478 -0.1528 0.385 0.35105 0.864 0.231 0.19663 0.5221 0.712 0.6974 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J18 mock treatment -0.066 -0.098478 -0.1994 0.364 0.33005 0.8123 0.438 0.40363 1.0717 0.9726 0.7154 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J19 compound treatment 0.5 0.46752 0.9467 0.625 0.59105 1.4546 0.643 0.60863 1.616 2.3194 0.9781 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J20 mock treatment 0.0 -0.032478 -0.0658 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.1389 -0.9912 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J21 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.214 -0.24837 -0.6595 -0.5963 -0.8161 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J22 mock treatment -0.143 -0.17548 -0.3553 0.167 0.13305 0.3275 0.143 0.10863 0.2884 0.1504 0.2673 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J23 mock treatment 0.143 0.11052 0.2238 0.167 0.13305 0.3275 0.188 0.15363 0.4079 0.5538 0.9733 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 J24 mock treatment 0.143 0.11052 0.2238 0.0 -0.033946 -0.0835 0.083 0.048626 0.1291 0.1555 0.5727 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K01 compound treatment -0.059 -0.091478 -0.1852 -0.273 -0.30695 -0.7554 -0.091 -0.12537 -0.3329 -0.7353 -0.8691 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K02 compound treatment 0.588 0.55552 1.1249 0.3 0.26605 0.6548 0.182 0.14763 0.392 1.2538 0.9224 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K03 compound treatment -0.095 -0.12748 -0.2581 -0.167 -0.20095 -0.4945 -0.2 -0.23437 -0.6223 -0.7939 -0.9499 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K04 compound treatment -0.154 -0.18648 -0.3776 -0.25 -0.28395 -0.6988 0.0 -0.034374 -0.0913 -0.6742 -0.8432 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K05 compound treatment 0.769 0.73652 1.4914 0.909 0.87505 2.1535 0.833 0.79863 2.1205 3.3287 0.9877 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K06 compound treatment 0.529 0.49652 1.0054 0.286 0.25205 0.6203 0.733 0.69863 1.855 2.0096 0.9138 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K07 mock treatment -0.077 -0.10948 -0.2217 0.25 0.21605 0.5317 -0.187 -0.22137 -0.5878 -0.1604 -0.1949 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K08 mock treatment 0.154 0.12152 0.2461 -0.074 -0.10795 -0.2657 0.083 0.048626 0.1291 0.0632 0.1645 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K09 compound treatment -0.067 -0.099478 -0.2014 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.0388 0.0936 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K10 compound treatment 0.875 0.84252 1.706 -0.154 -0.18795 -0.4625 0.714 0.67963 1.8046 1.7598 0.6967 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K11 compound treatment -0.571 -0.60348 -1.222 -0.167 -0.20095 -0.4945 -0.667 -0.70137 -1.8623 -2.0663 -0.9056 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K12 compound treatment -0.143 -0.17548 -0.3553 0.533 0.49905 1.2282 0.077 0.042626 0.1132 0.5693 0.4435 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K13 compound treatment 0.25 0.21752 0.4405 0.083 0.049054 0.1207 0.25 0.21563 0.5725 0.6546 0.8937 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K14 compound treatment 0.824 0.79152 1.6028 0.7 0.66605 1.6392 0.636 0.60163 1.5975 2.794 0.9999 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K15 mock treatment 0.125 0.092522 0.1874 -0.417 -0.45095 -1.1098 -0.273 -0.30737 -0.8162 -1.0038 -0.722 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K16 mock treatment -0.143 -0.17548 -0.3553 0.083 0.049054 0.1207 0.091 0.056626 0.1504 -0.0486 -0.1203 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K17 compound treatment 0.083 0.050522 0.1023 0.091 0.057054 0.1404 -0.182 -0.21637 -0.5745 -0.1916 -0.3192 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K18 compound treatment 1.037 1.0045 1.9986 1.615 1.5811 3.0113 0.688 0.65363 1.7355 3.8945 0.9714 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K19 compound treatment 0.615 0.58252 1.1796 0.5 0.46605 1.147 0.286 0.25163 0.6681 1.729 0.9737 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K20 compound treatment 0.462 0.42952 0.8698 0.19 0.15605 0.3841 0.385 0.35063 0.931 1.2614 0.9479 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K21 compound treatment 0.333 0.30052 0.6085 0.077 0.043054 0.106 0.308 0.27363 0.7265 0.832 0.8724 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K22 compound treatment 0.7 0.66752 1.3517 -0.25 -0.28395 -0.6988 0.571 0.53663 1.4249 1.1996 0.5754 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K23 mock treatment -0.111 -0.14348 -0.2905 -0.333 -0.36695 -0.9031 -0.083 -0.11737 -0.3117 -0.8691 -0.8703 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 K24 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 -0.083 -0.11737 -0.3117 -0.3491 -0.9075 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L01 compound treatment 0.333 0.30052 0.6085 0.063 0.029054 0.0715 0.182 0.14763 0.392 0.6189 0.8509 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L02 mock treatment 0.467 0.43452 0.8799 -0.167 -0.20095 -0.4945 0.091 0.056626 0.1504 0.3093 0.3031 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L03 compound treatment 0.263 0.23052 0.4668 0.231 0.19705 0.485 0.182 0.14763 0.392 0.7758 0.996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L04 mock treatment -0.071 -0.10348 -0.2095 0.0 -0.033946 -0.0835 0.091 0.056626 0.1504 -0.0824 -0.304 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L05 compound treatment 0.045 0.012522 0.0254 0.4 0.36605 0.9009 0.545 0.51063 1.3558 1.3176 0.8093 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L06 mock treatment -0.187 -0.21948 -0.4444 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.3575 -0.775 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L07 mock treatment -0.267 -0.29948 -0.6064 0.105 0.071054 0.1749 -0.154 -0.18837 -0.5002 -0.5379 -0.668 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L08 mock treatment 0.211 0.17852 0.3615 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.2258 0.5822 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L09 compound treatment -0.25 -0.28248 -0.572 -0.176 -0.20995 -0.5167 -0.077 -0.11137 -0.2957 -0.7993 -0.9681 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L10 mock treatment 0.333 0.30052 0.6085 0.0 -0.033946 -0.0835 0.077 0.042626 0.1132 0.3685 0.5899 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L11 compound treatment -0.211 -0.24348 -0.493 0.5 0.46605 1.147 0.231 0.19663 0.5221 0.679 0.5018 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L12 mock treatment -0.125 -0.15748 -0.3189 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 -0.3802 -0.9175 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L13 compound treatment 0.421 0.38852 0.7867 0.882 0.84805 2.0871 0.273 0.23863 0.6336 2.025 0.8733 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L14 mock treatment -0.125 -0.15748 -0.3189 0.0 -0.033946 -0.0835 0.273 0.23863 0.6336 0.1335 0.1869 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L15 mock treatment 0.2 0.16752 0.3392 -1.143 -1.1769 -2.8965 -0.4 -0.43437 -1.1534 -2.1424 -0.6831 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L16 mock treatment 0.143 0.11052 0.2238 0.462 0.42805 1.0535 0.091 0.056626 0.1504 0.8242 0.758 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L17 compound treatment -0.2 -0.23248 -0.4708 -0.2 -0.23395 -0.5758 -0.182 -0.21637 -0.5745 -0.9359 -0.9959 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L18 mock treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 -0.0096 -0.0533 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L19 compound treatment 0.125 0.092522 0.1874 1.739 1.7051 3.1072 0.0 -0.034374 -0.0913 1.8494 0.5939 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L20 mock treatment 0.059 0.026522 0.0537 -0.077 -0.11095 -0.273 0.154 0.11963 0.3176 0.0568 0.1344 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L21 compound treatment -0.444 -0.47648 -0.9648 -0.062 -0.095946 -0.2361 0.0 -0.034374 -0.0913 -0.7461 -0.7479 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L22 mock treatment 0.211 0.17852 0.3615 0.176 0.14205 0.3496 0.2 0.16563 0.4398 0.6645 0.9946 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L23 mock treatment 0.19 0.15752 0.319 -0.2 -0.23395 -0.5758 0.077 0.042626 0.1132 -0.0829 -0.1241 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 L24 mock treatment 0.111 0.078522 0.159 0.2 0.16605 0.4087 0.143 0.10863 0.2884 0.4943 0.9417 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M01 compound treatment 0.412 0.37952 0.7685 -0.118 -0.15195 -0.3739 -0.077 -0.11137 -0.2957 0.0571 0.0631 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M02 compound treatment 0.043 0.010522 0.0213 0.0 -0.033946 -0.0835 0.538 0.50363 1.3372 0.7361 0.5493 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M03 compound treatment 0.067 0.034522 0.0699 0.0 -0.033946 -0.0835 0.067 0.032626 0.0866 0.0421 0.3028 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M04 compound treatment -0.062 -0.094478 -0.1913 0.333 0.29905 0.736 0.267 0.23263 0.6177 0.6711 0.685 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M05 compound treatment -0.5 -0.53248 -1.0782 -0.3 -0.33395 -0.8219 -0.231 -0.26537 -0.7046 -1.5038 -0.9842 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M06 compound treatment 0.238 0.20552 0.4162 0.833 0.79905 1.9665 0.643 0.60863 1.616 2.3087 0.8951 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M07 compound treatment 0.579 0.54652 1.1067 0.455 0.42105 1.0362 0.571 0.53663 1.4249 2.0599 0.99 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M08 compound treatment 0.4 0.36752 0.7442 0.444 0.41005 1.0092 0.615 0.58063 1.5417 1.9024 0.9573 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M09 mock treatment 0.125 0.092522 0.1874 0.0 -0.033946 -0.0835 0.375 0.34063 0.9044 0.5821 0.6277 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M10 mock treatment 0.526 0.49352 0.9993 0.0 -0.033946 -0.0835 -0.2 -0.23437 -0.6223 0.1694 0.1436 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M11 compound treatment 0.241 0.20852 0.4222 0.083 0.049054 0.1207 -0.133 -0.16737 -0.4444 0.0569 0.0911 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M12 compound treatment 0.308 0.27552 0.5579 -0.25 -0.28395 -0.6988 0.417 0.38263 1.016 0.5052 0.3733 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M13 mock treatment -0.067 -0.099478 -0.2014 0.2 0.16605 0.4087 0.071 0.036626 0.0973 0.1758 0.3773 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M14 mock treatment 0.167 0.13452 0.2724 -0.143 -0.17695 -0.4355 -0.077 -0.11137 -0.2957 -0.2649 -0.4469 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M15 compound treatment 0.143 0.11052 0.2238 -0.091 -0.12495 -0.3075 0.067 0.032626 0.0866 0.0017 0.0043 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M16 compound treatment 0.313 0.28052 0.568 0.091 0.057054 0.1404 0.286 0.25163 0.6681 0.7948 0.8949 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M17 compound treatment -0.152 -0.18448 -0.3736 0.273 0.23905 0.5883 0.0 -0.034374 -0.0913 0.0713 0.1014 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M18 compound treatment 0.886 0.85352 1.7283 0.688 0.65405 1.6097 0.778 0.74363 1.9745 3.0672 0.9963 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M19 compound treatment 0.667 0.63452 1.2849 0.455 0.42105 1.0362 0.625 0.59063 1.5683 2.2455 0.9862 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M20 compound treatment 0.375 0.34252 0.6936 0.333 0.29905 0.736 0.692 0.65763 1.7462 1.8335 0.9086 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M21 compound treatment 0.19 0.15752 0.319 0.636 0.60205 1.4817 0.895 0.86063 2.2852 2.359 0.8603 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M22 compound treatment -0.75 -0.78248 -1.5845 0.455 0.42105 1.0362 0.903 0.86863 2.3064 1.0151 0.3402 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M23 compound treatment 0.5 0.46752 0.9467 -0.273 -0.30695 -0.7554 0.133 0.098626 0.2619 0.2616 0.2111 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 M24 compound treatment 0.769 0.73652 1.4914 0.667 0.63305 1.558 0.833 0.79863 2.1205 2.9849 0.9869 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N01 compound treatment 0.579 0.54652 1.1067 0.308 0.27405 0.6745 0.833 0.79863 2.1205 2.2526 0.9064 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N02 mock treatment 0.387 0.35452 0.7179 -0.091 -0.12495 -0.3075 0.167 0.13263 0.3522 0.4403 0.5139 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N03 compound treatment 1.0 0.96752 1.9592 0.833 0.79905 1.9665 0.667 0.63263 1.6798 3.2363 0.9975 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N04 mock treatment -0.167 -0.19948 -0.4039 0.429 0.39505 0.9722 0.0 -0.034374 -0.0913 0.2754 0.2606 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N05 compound treatment 0.5 0.46752 0.9467 0.583 0.54905 1.3512 1.077 1.0426 2.6699 2.8682 0.9139 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N06 mock treatment 0.034 0.0015225 0.0031 -0.182 -0.21595 -0.5315 0.143 0.10863 0.2884 -0.1385 -0.2291 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N07 compound treatment 0.467 0.43452 0.8799 0.588 0.55405 1.3636 0.125 0.090626 0.2406 1.4342 0.8742 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N08 mock treatment 0.2 0.16752 0.3392 -0.071 -0.10495 -0.2583 0.231 0.19663 0.5221 0.3482 0.5165 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N09 mock treatment -0.154 -0.18648 -0.3776 0.091 0.057054 0.1404 0.083 0.048626 0.1291 -0.0624 -0.1475 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N10 mock treatment -0.286 -0.31848 -0.6449 0.083 0.049054 0.1207 0.143 0.10863 0.2884 -0.1361 -0.1899 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N11 compound treatment 0.375 0.34252 0.6936 0.615 0.58105 1.43 0.882 0.84763 2.2507 2.5255 0.9166 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N12 mock treatment 0.071 0.038522 0.078 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.062 0.3644 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N13 mock treatment -0.158 -0.19048 -0.3857 -0.083 -0.11695 -0.2878 -0.154 -0.18837 -0.5002 -0.6776 -0.9763 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N14 mock treatment 0.063 0.030522 0.0618 0.364 0.33005 0.8123 0.077 0.042626 0.1132 0.57 0.693 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N15 compound treatment 1.294 1.2615 2.2401 0.667 0.63305 1.558 0.727 0.69263 1.8391 3.2546 0.9891 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N16 mock treatment 0.158 0.12552 0.2542 -0.077 -0.11095 -0.273 0.154 0.11963 0.3176 0.1725 0.3521 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N17 compound treatment 0.125 0.092522 0.1874 -0.083 -0.11695 -0.2878 -0.214 -0.24837 -0.6595 -0.4388 -0.5901 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N18 mock treatment 0.513 0.48052 0.973 -0.231 -0.26495 -0.652 0.214 0.17963 0.477 0.4607 0.3643 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N19 compound treatment 0.643 0.61052 1.2363 0.667 0.63305 1.558 0.182 0.14763 0.392 1.8396 0.9075 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N20 mock treatment -0.071 -0.10348 -0.2095 -0.093 -0.12695 -0.3124 -0.143 -0.17737 -0.471 -0.5733 -0.9511 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N21 compound treatment 0.462 0.42952 0.8698 0.417 0.38305 0.9427 0.583 0.54863 1.4567 1.8875 0.9725 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N22 mock treatment 0.214 0.18152 0.3676 0.167 0.13305 0.3275 0.071 0.036626 0.0973 0.4574 0.9116 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N23 mock treatment 0.176 0.14352 0.2906 0.071 0.037054 0.0912 0.278 0.24363 0.6469 0.5939 0.8306 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 N24 mock treatment 0.071 0.038522 0.078 0.0 -0.033946 -0.0835 0.167 0.13263 0.3522 0.2001 0.5405 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O01 compound treatment -0.059 -0.091478 -0.1852 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 -0.2079 -0.9332 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O02 compound treatment 0.563 0.53052 1.0743 0.091 0.057054 0.1404 0.0 -0.034374 -0.0913 0.6486 0.5966 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O03 compound treatment 0.313 0.28052 0.568 0.083 0.049054 0.1207 0.588 0.55363 1.47 1.2464 0.7886 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O04 compound treatment -0.571 -0.60348 -1.222 -0.364 -0.39795 -0.9794 -0.364 -0.39837 -1.0578 -1.8817 -0.9957 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O05 compound treatment 0.32 0.28752 0.5822 0.636 0.60205 1.4817 0.333 0.29863 0.7929 1.6494 0.9274 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O06 compound treatment 0.25 0.21752 0.4405 1.5 1.4661 2.9146 0.438 0.40363 1.0717 2.5558 0.8149 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O07 compound treatment 0.833 0.80052 1.621 0.909 0.87505 2.1535 0.692 0.65763 1.7462 3.1874 0.9925 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O08 compound treatment 0.692 0.65952 1.3355 0.636 0.60205 1.4817 0.667 0.63263 1.6798 2.5963 0.9956 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O09 compound treatment 0.429 0.39652 0.8029 0.0 -0.033946 -0.0835 0.667 0.63263 1.6798 1.3852 0.7432 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O10 compound treatment 0.476 0.44352 0.8981 0.545 0.51105 1.2577 0.429 0.39463 1.0478 1.8496 0.9906 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O11 mock treatment -0.353 -0.38548 -0.7806 -0.083 -0.11695 -0.2878 0.0 -0.034374 -0.0913 -0.6695 -0.8 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O12 mock treatment 0.133 0.10052 0.2036 0.0 -0.033946 -0.0835 0.133 0.098626 0.2619 0.2205 0.6446 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O13 compound treatment 0.688 0.65552 1.3274 0.833 0.79905 1.9665 0.833 0.79863 2.1205 3.126 0.9824 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O14 compound treatment 0.0 -0.032478 -0.0658 0.091 0.057054 0.1404 0.091 0.056626 0.1504 0.1299 0.6015 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O15 compound treatment 0.294 0.26152 0.5296 0.231 0.19705 0.485 0.625 0.59063 1.5683 1.4912 0.8645 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O16 compound treatment 0.267 0.23452 0.4749 0.083 0.049054 0.1207 0.0 -0.034374 -0.0913 0.2912 0.5842 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O17 compound treatment 0.529 0.49652 1.0054 0.667 0.63305 1.558 0.833 0.79863 2.1205 2.7043 0.96 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O18 compound treatment 0.25 0.21752 0.4405 0.917 0.88305 2.1732 0.813 0.77863 2.0674 2.7027 0.8915 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O19 compound treatment 0.769 0.73652 1.4914 0.667 0.63305 1.558 0.643 0.60863 1.616 2.6936 0.9995 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O20 compound treatment 0.533 0.50052 1.0135 0.462 0.42805 1.0535 0.538 0.50363 1.3372 1.9654 0.992 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O21 compound treatment 0.071 0.038522 0.078 -0.154 -0.18795 -0.4625 0.083 0.048626 0.1291 -0.1475 -0.3031 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O22 compound treatment 0.158 0.12552 0.2542 0.5 0.46605 1.147 0.857 0.82263 2.1843 2.07 0.8346 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O23 compound treatment 0.722 0.68952 1.3962 0.833 0.79905 1.9665 0.583 0.54863 1.4567 2.7825 0.9876 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 O24 compound treatment 0.792 0.75952 1.538 0.412 0.37805 0.9304 0.444 0.40963 1.0877 2.0531 0.9772 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P01 compound treatment -0.389 -0.42148 -0.8535 -0.5 -0.53395 -1.3141 -0.455 -0.48937 -1.2994 -2.0016 -0.9833 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P02 mock treatment 0.0 -0.032478 -0.0658 1.714 1.6801 3.0885 -0.091 -0.12537 -0.3329 1.553 0.4998 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P03 compound treatment 0.8 0.76752 1.5542 0.714 0.68005 1.6736 1.091 1.0566 2.6884 3.4157 0.9683 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P04 mock treatment 0.0 -0.032478 -0.0658 0.083 0.049054 0.1207 0.273 0.23863 0.6336 0.3975 0.6132 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P05 compound treatment -0.059 -0.091478 -0.1852 0.1 0.066054 0.1626 0.0 -0.034374 -0.0913 -0.0658 -0.2503 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P06 mock treatment 0.0 -0.032478 -0.0658 -0.091 -0.12495 -0.3075 -0.25 -0.28437 -0.7551 -0.6515 -0.7965 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P07 compound treatment 0.188 0.15552 0.3149 0.917 0.88305 2.1732 0.375 0.34063 0.9044 1.9587 0.8248 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P08 mock treatment -0.167 -0.19948 -0.4039 0.154 0.12005 0.2955 -0.077 -0.11137 -0.2957 -0.2334 -0.4015 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P09 compound treatment 0.176 0.14352 0.2906 0.214 0.18005 0.4431 -0.071 -0.10537 -0.2798 0.2621 0.4374 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P10 mock treatment 0.0 -0.032478 -0.0658 0.353 0.31905 0.7852 0.214 0.17963 0.477 0.6907 0.7499 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P11 mock treatment -0.25 -0.28248 -0.572 0.333 0.29905 0.736 0.0 -0.034374 -0.0913 0.042 0.0448 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P12 mock treatment 0.3 0.26752 0.5417 -0.067 -0.10095 -0.2484 0.0 -0.034374 -0.0913 0.1166 0.1934 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P13 compound treatment 0.056 0.023522 0.0476 -0.154 -0.18795 -0.4625 -0.273 -0.30737 -0.8162 -0.7108 -0.7567 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P14 mock treatment 0.067 0.034522 0.0699 -0.357 -0.39095 -0.9621 0.1 0.065626 0.1743 -0.4145 -0.4229 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P15 compound treatment 0.05 0.017522 0.0355 0.071 0.037054 0.0912 -0.2 -0.23437 -0.6223 -0.2862 -0.4543 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P16 mock treatment 0.313 0.28052 0.568 0.308 0.27405 0.6745 0.167 0.13263 0.3522 0.9207 0.9696 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P17 compound treatment -0.222 -0.25448 -0.5153 -0.5 -0.53395 -1.3141 -0.583 -0.61737 -1.6393 -2.0026 -0.9258 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P18 mock treatment 0.129 0.096522 0.1955 0.0 -0.033946 -0.0835 0.0 -0.034374 -0.0913 0.0119 0.0515 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P19 compound treatment 1.133 1.1005 2.0951 0.862 0.82805 2.0379 0.857 0.82263 2.1843 3.6472 0.9996 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 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P20 mock treatment -0.19 -0.22248 -0.4505 -0.308 -0.34195 -0.8415 -0.071 -0.10537 -0.2798 -0.9075 -0.9123 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P21 compound treatment 0.118 0.085522 0.1732 -0.143 -0.17695 -0.4355 0.071 0.036626 0.0973 -0.0953 -0.1991 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P22 mock treatment 0.25 0.21752 0.4405 -0.071 -0.10495 -0.2583 0.357 0.32263 0.8567 0.5998 0.6014 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P23 mock treatment -0.111 -0.14348 -0.2905 0.067 0.033054 0.0813 -0.286 -0.32037 -0.8507 -0.6119 -0.6779 2000.0003 ManualSNR(2000.0003) SMMQC 2000.0003.2297 P24 mock treatment 0.167 0.13452 0.2724 0.176 0.14205 0.3496 0.0 -0.034374 -0.0913 0.3064 0.6772