SMILES stringlengths 2 836 | PCBA-1030 float64 0 1 ⌀ | PCBA-1379 float64 0 1 ⌀ | PCBA-1452 float64 0 1 ⌀ | PCBA-1454 float64 0 1 ⌀ | PCBA-1457 float64 0 1 ⌀ | PCBA-1458 float64 0 1 ⌀ | PCBA-1460 float64 0 1 ⌀ | PCBA-1461 float64 0 1 ⌀ | PCBA-1468 float64 0 1 ⌀ | PCBA-1469 float64 0 1 ⌀ | PCBA-1471 float64 0 1 ⌀ | PCBA-1479 float64 0 1 ⌀ | PCBA-1631 float64 0 1 ⌀ | PCBA-1634 float64 0 1 ⌀ | PCBA-1688 float64 0 1 ⌀ | PCBA-1721 float64 0 1 ⌀ | PCBA-2100 float64 0 1 ⌀ | PCBA-2101 float64 0 1 ⌀ | PCBA-2147 float64 0 1 ⌀ | PCBA-2242 float64 0 1 ⌀ | PCBA-2326 float64 0 1 ⌀ | PCBA-2451 float64 0 1 ⌀ | PCBA-2517 float64 0 1 ⌀ | PCBA-2528 float64 0 1 ⌀ | PCBA-2546 float64 0 1 ⌀ | PCBA-2549 float64 0 1 ⌀ | PCBA-2551 float64 0 1 ⌀ | PCBA-2662 float64 0 1 ⌀ | PCBA-2675 float64 0 1 ⌀ | PCBA-2676 float64 0 1 ⌀ | PCBA-411 float64 0 1 ⌀ | PCBA-463254 float64 0 1 ⌀ | PCBA-485281 float64 0 1 ⌀ | PCBA-485290 float64 0 1 ⌀ | PCBA-485294 float64 0 1 ⌀ | PCBA-485297 float64 0 1 ⌀ | PCBA-485313 float64 0 1 ⌀ | PCBA-485314 float64 0 1 ⌀ | PCBA-485341 float64 0 1 ⌀ | PCBA-485349 float64 0 1 ⌀ | PCBA-485353 float64 0 1 ⌀ | PCBA-485360 float64 0 1 ⌀ | PCBA-485364 float64 0 1 ⌀ | PCBA-485367 float64 0 1 ⌀ | PCBA-492947 float64 0 1 ⌀ | PCBA-493208 float64 0 1 ⌀ | PCBA-504327 float64 0 1 ⌀ | PCBA-504332 float64 0 1 ⌀ | PCBA-504333 float64 0 1 ⌀ | PCBA-504339 float64 0 1 ⌀ | PCBA-504444 float64 0 1 ⌀ | PCBA-504466 float64 0 1 ⌀ | PCBA-504467 float64 0 1 ⌀ | PCBA-504706 float64 0 1 ⌀ | PCBA-504842 float64 0 1 ⌀ | PCBA-504845 float64 0 1 ⌀ | PCBA-504847 float64 0 1 ⌀ | PCBA-504891 float64 0 1 ⌀ | PCBA-540276 float64 0 1 ⌀ | PCBA-540317 float64 0 1 ⌀ | PCBA-588342 float64 0 1 ⌀ | PCBA-588453 float64 0 1 ⌀ | PCBA-588456 float64 0 1 ⌀ | PCBA-588579 float64 0 1 ⌀ | PCBA-588590 float64 0 1 ⌀ | PCBA-588591 float64 0 1 ⌀ | PCBA-588795 float64 0 1 ⌀ | PCBA-588855 float64 0 1 ⌀ | PCBA-602179 float64 0 1 ⌀ | PCBA-602233 float64 0 1 ⌀ | PCBA-602310 float64 0 1 ⌀ | PCBA-602313 float64 0 1 ⌀ | PCBA-602332 float64 0 1 ⌀ | PCBA-624170 float64 0 1 ⌀ | PCBA-624171 float64 0 1 ⌀ | PCBA-624173 float64 0 1 ⌀ | PCBA-624202 float64 0 1 ⌀ | PCBA-624246 float64 0 1 ⌀ | PCBA-624287 float64 0 1 ⌀ | PCBA-624288 float64 0 1 ⌀ | PCBA-624291 float64 0 1 ⌀ | PCBA-624296 float64 0 1 ⌀ | PCBA-624297 float64 0 1 ⌀ | PCBA-624417 float64 0 1 ⌀ | PCBA-651635 float64 0 1 ⌀ | PCBA-651644 float64 0 1 ⌀ | PCBA-651768 float64 0 1 ⌀ | PCBA-651965 float64 0 1 ⌀ | PCBA-652025 float64 0 1 ⌀ | PCBA-652104 float64 0 1 ⌀ | PCBA-652105 float64 0 1 ⌀ | PCBA-652106 float64 0 1 ⌀ | PCBA-686970 float64 0 1 ⌀ | PCBA-686978 float64 0 1 ⌀ | PCBA-686979 float64 0 1 ⌀ | PCBA-720504 float64 0 1 ⌀ | PCBA-720532 float64 0 1 ⌀ | PCBA-720542 float64 0 1 ⌀ | PCBA-720551 float64 0 1 ⌀ | PCBA-720553 float64 0 1 ⌀ | PCBA-720579 float64 0 1 ⌀ | PCBA-720580 float64 0 1 ⌀ | PCBA-720707 float64 0 1 ⌀ | PCBA-720708 float64 0 1 ⌀ | PCBA-720709 float64 0 1 ⌀ | PCBA-720711 float64 0 1 ⌀ | PCBA-743255 float64 0 1 ⌀ | PCBA-743266 float64 0 1 ⌀ | PCBA-875 float64 0 1 ⌀ | PCBA-881 float64 0 1 ⌀ | PCBA-883 float64 0 1 ⌀ | PCBA-884 float64 0 1 ⌀ | PCBA-885 float64 0 1 ⌀ | PCBA-887 float64 0 1 ⌀ | PCBA-891 float64 0 1 ⌀ | PCBA-899 float64 0 1 ⌀ | PCBA-902 float64 0 1 ⌀ | PCBA-903 float64 0 1 ⌀ | PCBA-904 float64 0 1 ⌀ | PCBA-912 float64 0 1 ⌀ | PCBA-914 float64 0 1 ⌀ | PCBA-915 float64 0 1 ⌀ | PCBA-924 float64 0 1 ⌀ | PCBA-925 float64 0 1 ⌀ | PCBA-926 float64 0 1 ⌀ | PCBA-927 float64 0 1 ⌀ | PCBA-938 float64 0 1 ⌀ | PCBA-995 float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC(C)N(C(=O)c1ccccc1-c1ccccc1)C(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OCC | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OCC | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCCN(C(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C1CCS(=O)(=O)C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cccc(N2C(=O)CCC2=O)c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(SC)cc2)NC(=O)NC1C | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1cc(NC(=O)C(C)SCC(=O)N(Cc2ccccc2)c2ccccc2)no1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(N/N=C/c1ccco1)C1COc2ccccc2O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null |
CN(C)c1nc(N)nc(Nc2ccccc2C#N)n1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1n[nH]c(N/N=C/c2ccccn2)nc1=O | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(CCN2CC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1OC | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COC(=O)c1cc(-c2ccccc2)sc1N | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 1 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | null | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOC(=O)CSc1cc(-c2ccccc2)nc2ncnn12 | null | null | null | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1sc2ncnc(SCC(=O)N3CCOCC3)c2c1C | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCCC/N=C1\SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(=O)N1CCOCC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1sc2nc(C(C)C)oc(=O)c2c1C | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
NO | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | null | null | null | 0 | null | null | null | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | null | null | 0 | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1sc2nc(C(C)(C)C)oc(=O)c2c1C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC(=O)Nc1nc(=O)c2nc(C=O)cnc2[nH]1 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccnc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
NC(=S)Nc1ccc2cc[nH]c2c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
NC(=S)Nc1cc2ccccc2c2ccccc12 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccccn1 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccncc1 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOc1ccc(-c2nc(C#N)c(NCCCOC)o2)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | null | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 1 | 1 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
O=C(Cc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
N#Cc1ccc(COn2nnc3ccccc32)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null | null | null | null | 0 | null | 0 | 0 | 0 | 1 |
CC(SC(=S)N1CCCC1)C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COC1=C/C(=C/NNc2snc(SC)c2C#N)C=CC1=O | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1cccc2cc(-c3nc(Nc4cccc(C)c4C)sc3C)c(=O)oc12 | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | 1 | 0 | null | null | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
COc1cccc2cc(-c3nc(Nc4cccc(C)c4)sc3C)c(=O)oc12 | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1Cl | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1 | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
CCOC1=C/C(=C/NNC(=O)c2c(C)nc3ccc(Cl)cn23)C=CC1=O | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOC(=O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(S(=O)(=O)N/C(N)=N/CCc2ccccc2OC)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1OC | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
CCC(C)NC(=O)Cn1c(=O)n(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc21 | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3cc(C)ccc3C)c2=O)cc1OC | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
COc1ccc(CC/N=C(\N)NS(=O)(=O)c2ccc(OC)cc2)cc1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null |
COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1OC | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC1=CC(=O)N2C(=NC(Nc3cccc(C)c3C)=NC2c2ccc(F)cc2)N1 | null | null | null | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
OCCn1nc2c3ccccc3nc-2n(-c2ccccc2)c1=S | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1C=CC=C/C1=C1/NNC2=C1C(c1ccc(F)cc1)N(CCO)C2=O | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | 0 | null | null | null | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null |
Cc1ccc(NC(=O)C2CC(=O)N3C(=N2)Nc2ccccc23)cc1C | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1cc(N/C(N)=N/c2nc(C)cc(C)n2)cc(C(=O)OC)c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCN(c1cccc(C)c1)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1cc(=O)nc(/N=C(\N)Nc2ccc(Oc3ccccc3)cc2)[nH]1 | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1F | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | null | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | null | 0 | null | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | 0 |
COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCc1nc(-c2ccccc2F)no1)N1CCC2(CC1)OCCO2 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1noc(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | 0 | 0 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | null | null | 0 | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1 | null | 0 | null | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | null | 0 | 0 | 1 | 1 | null | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 1 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | 0 | null | null | 0 | null | null | null | 0 | null | 0 | 1 | 0 |
CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | null | 0 | null | 0 |
CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Sc1nnnn1-c1ccccc1)C(=O)NC1CCCC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(OC)c(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c1 | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | null | 0 | null | null | null | 0 | null | null | null | null | null |
O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12 | null | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Nc1cccc2c(O)cc(S(=O)(=O)O)cc12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 1 | 0 | null | null | null | null | null | 1 | null | 0 | 1 | null | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(OC)c(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)c1 | null | null | null | null | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | null | null | null | null | 0 | null | null | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | null | 1 | null | null | null | null | null | 0 | 0 | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | null |
CN1CCCc2ccccc21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | 0 | null | 0 | 0 | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)C1CCOCC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 | 0 | null | 0 | null | null |
O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
COc1ccc(CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | 0 | null | null | null | null | null | null | 0 | null | 0 | null | null | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1ccc(OCCN2CCCC2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
N#CC1(c2ccccc2)CCC(=NO)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | null | null | null | null | null |
O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1 | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Cc1cccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c1 | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 0 | 1 | null | null | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
CC(=O)c1ccc(NC(=O)C(C)OC(=O)C(C)Oc2cccc(C)c2)cc1 | 0 | null | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.