smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000224137892 206013703 /nfs/dbraw/zinc/01/37/03/206013703.db2.gz ZPXFTGHTNDXBSH-UHFFFAOYSA-N 0 2 399.324 5.226 40 10 GKCBLN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000002220200 206211870 /nfs/dbraw/zinc/21/18/70/206211870.db2.gz MRWNMQZKHYACBW-ONDHQXCVSA-N 0 2 387.439 5.188 40 10 GKCBLN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3cc(Cl)cc(Cl)c3)c2=O)cc1 ZINC000112122814 534020803 /nfs/dbraw/zinc/02/08/03/534020803.db2.gz FRWWVAXBAFPWPF-WQRHYEAKSA-N 0 2 390.270 5.111 40 10 GKCBLN CC(=Nc1ccc(Cl)cc1Cl)C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112120367 527540269 /nfs/dbraw/zinc/54/02/69/527540269.db2.gz FIPNNANXQDJEDG-YVLHZVERSA-N 0 2 378.234 5.241 40 10 GKCBLN CC(=Nc1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112120367 527540277 /nfs/dbraw/zinc/54/02/77/527540277.db2.gz FIPNNANXQDJEDG-YVLHZVERSA-N 0 2 378.234 5.241 40 10 GKCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112122409 528067169 /nfs/dbraw/zinc/06/71/69/528067169.db2.gz DMPSMSMZAXEJSR-UYRXBGFRSA-N 0 2 388.298 5.882 40 10 GKCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112122409 528067172 /nfs/dbraw/zinc/06/71/72/528067172.db2.gz DMPSMSMZAXEJSR-UYRXBGFRSA-N 0 2 388.298 5.882 40 10 GKCBLN S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc(Cl)cc1 ZINC000104198460 570299133 /nfs/dbraw/zinc/29/91/33/570299133.db2.gz SGGYKBJVRBANNQ-VHXPQNKSSA-N 0 2 397.956 7.386 40 10 GKCBLN Cc1ccc(NC2=NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)S2)cc1 ZINC000035240249 570431141 /nfs/dbraw/zinc/43/11/41/570431141.db2.gz DXXIQQYVRIIIAL-RIYZIHGNSA-N 0 2 379.268 5.090 40 10 GKCBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1C1CCCCC1 ZINC000113834885 231022129 /nfs/dbraw/zinc/02/21/29/231022129.db2.gz JIJAYYLFVCPFIZ-MDWZMJQESA-N 0 2 388.341 5.233 40 10 GKCBLN COc1ccc(N2N=C(C)C(C(C)=Nc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000112122818 534020073 /nfs/dbraw/zinc/02/00/73/534020073.db2.gz GAGWZDFYBIXUFF-WQRHYEAKSA-N 0 2 390.270 5.111 40 10 GKCBLN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3cc(Cl)ccc3Cl)c2=O)cc1 ZINC000112122818 534020082 /nfs/dbraw/zinc/02/00/82/534020082.db2.gz GAGWZDFYBIXUFF-WQRHYEAKSA-N 0 2 390.270 5.111 40 10 GKCBLN C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])Cc1cc(Cl)cc(Cl)c1O ZINC000001733727 570267444 /nfs/dbraw/zinc/26/74/44/570267444.db2.gz NHTZFCKJUSZPBE-UHFFFAOYSA-N 0 2 381.086 5.343 40 10 GKCBLN C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])Cc1cc(Cl)cc(Cl)c1O ZINC000001733727 570267445 /nfs/dbraw/zinc/26/74/45/570267445.db2.gz NHTZFCKJUSZPBE-UHFFFAOYSA-N 0 2 381.086 5.343 40 10 GKCBLN COc1ccc(CSC(=S)Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000104198561 570299115 /nfs/dbraw/zinc/29/91/15/570299115.db2.gz QHJDLZJILYDVIS-VHXPQNKSSA-N 0 2 393.537 6.741 40 10 GKCBLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 ZINC000006707041 570749275 /nfs/dbraw/zinc/74/92/75/570749275.db2.gz VLXMYNIEYDSHOQ-UHFFFAOYSA-N 0 2 380.494 5.073 40 10 GKCBLN COc1ccc(N2N=C(C)C(C(C)=Nc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000112122805 534020834 /nfs/dbraw/zinc/02/08/34/534020834.db2.gz KNZCNKVYGKWITI-WQRHYEAKSA-N 0 2 390.270 5.111 40 10 GKCBLN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3ccc(Cl)cc3Cl)c2=O)cc1 ZINC000112122805 534020844 /nfs/dbraw/zinc/02/08/44/534020844.db2.gz KNZCNKVYGKWITI-WQRHYEAKSA-N 0 2 390.270 5.111 40 10 GKCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccccc1OCC ZINC000112121162 528065393 /nfs/dbraw/zinc/06/53/93/528065393.db2.gz ZUQKFRQAMLLBGT-QNGOZBTKSA-N 0 2 381.451 5.113 40 10 GKCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1OCC ZINC000112121162 528065396 /nfs/dbraw/zinc/06/53/96/528065396.db2.gz ZUQKFRQAMLLBGT-QNGOZBTKSA-N 0 2 381.451 5.113 40 10 GKCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1ccccc1OCC ZINC000112121162 528065402 /nfs/dbraw/zinc/06/54/02/528065402.db2.gz ZUQKFRQAMLLBGT-QNGOZBTKSA-N 0 2 381.451 5.113 40 10 GKCBLN Cc1ccc(O)c([N+](=O)[N-]c2ccccc2N=Nc2c(O)ccc3ccccc32)c1 ZINC000004718908 570636380 /nfs/dbraw/zinc/63/63/80/570636380.db2.gz FBUFDGDCTQFOAB-DYORGOFNSA-N 0 2 398.422 6.901 40 10 GKCBLN O=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1c1ccccc1S ZINC000408985005 231142223 /nfs/dbraw/zinc/14/22/23/231142223.db2.gz KDJXKLODAZJYQS-NBVRZTHBSA-N 0 2 389.907 6.100 40 10 GKCBLN CC(Nc1ccccc1Cl)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000103917042 527540228 /nfs/dbraw/zinc/54/02/28/527540228.db2.gz RNNWEPCCONRFEG-BOPFTXTBSA-N 0 2 382.876 5.058 40 10 GKCBLN CC(=Nc1ccccc1Cl)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000103917042 527540234 /nfs/dbraw/zinc/54/02/34/527540234.db2.gz RNNWEPCCONRFEG-BOPFTXTBSA-N 0 2 382.876 5.058 40 10 GKCBLN CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1Cl ZINC000112121473 528065369 /nfs/dbraw/zinc/06/53/69/528065369.db2.gz JYEBONHGIZMWNJ-ZHZULCJRSA-N 0 2 383.879 5.237 40 10 GKCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccccc1Cl ZINC000112121473 528065376 /nfs/dbraw/zinc/06/53/76/528065376.db2.gz JYEBONHGIZMWNJ-ZHZULCJRSA-N 0 2 383.879 5.237 40 10 GKCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1C(C)=Nc1ccccc1Cl ZINC000112121473 528065379 /nfs/dbraw/zinc/06/53/79/528065379.db2.gz JYEBONHGIZMWNJ-ZHZULCJRSA-N 0 2 383.879 5.237 40 10 GKCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112122393 528066821 /nfs/dbraw/zinc/06/68/21/528066821.db2.gz YZUDYRYMVQLKHL-UYRXBGFRSA-N 0 2 388.298 5.882 40 10 GKCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112122393 528066825 /nfs/dbraw/zinc/06/68/25/528066825.db2.gz YZUDYRYMVQLKHL-UYRXBGFRSA-N 0 2 388.298 5.882 40 10 GKCBLN CCOc1ccccc1NC(C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000017081295 570919021 /nfs/dbraw/zinc/91/90/21/570919021.db2.gz VGMZZXNQZFNXRW-NKFKGCMQSA-N 0 2 397.478 5.222 40 10 GKCBLN CCOc1ccccc1N=C(C)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000017081295 570919022 /nfs/dbraw/zinc/91/90/22/570919022.db2.gz VGMZZXNQZFNXRW-NKFKGCMQSA-N 0 2 397.478 5.222 40 10 GKCBLN S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc(Cl)cc1 ZINC000017995173 210212022 /nfs/dbraw/zinc/21/20/22/210212022.db2.gz SGGYKBJVRBANNQ-WCWDXBQESA-N 0 2 397.956 7.386 40 10 GKCBLN CC(=Nc1ccccc1Sc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000112124870 527540488 /nfs/dbraw/zinc/54/04/88/527540488.db2.gz MXOVYWVNGVBOHJ-QJOMJCCJSA-N 0 2 399.519 5.946 40 10 GKCBLN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000002220204 212062340 /nfs/dbraw/zinc/06/23/40/212062340.db2.gz MRWNMQZKHYACBW-BXUJETTOSA-N 0 2 387.439 5.188 40 10 GKCBLN COc1ccc(CSC(=S)Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000018117165 221387778 /nfs/dbraw/zinc/38/77/78/221387778.db2.gz QHJDLZJILYDVIS-WCWDXBQESA-N 0 2 393.537 6.741 40 10 GKCBLN CC(=Nc1cc(Cl)ccc1Cl)C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112120370 527539886 /nfs/dbraw/zinc/53/98/86/527539886.db2.gz HBSOIULXDMAOJT-YVLHZVERSA-N 0 2 378.234 5.241 40 10 GKCBLN CC(=Nc1cc(Cl)ccc1Cl)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112120370 527539892 /nfs/dbraw/zinc/53/98/92/527539892.db2.gz HBSOIULXDMAOJT-YVLHZVERSA-N 0 2 378.234 5.241 40 10 GKCBLN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)Nc1ccccc1Cl ZINC000112124504 528065661 /nfs/dbraw/zinc/06/56/61/528065661.db2.gz XQVCRHNHQVLSSB-UYRXBGFRSA-N 0 2 398.850 5.137 40 10 GKCBLN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1C(C)=Nc1ccccc1Cl ZINC000112124504 528065667 /nfs/dbraw/zinc/06/56/67/528065667.db2.gz XQVCRHNHQVLSSB-UYRXBGFRSA-N 0 2 398.850 5.137 40 10 GKCBLN CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccccc1Cl ZINC000112124504 528065672 /nfs/dbraw/zinc/06/56/72/528065672.db2.gz XQVCRHNHQVLSSB-UYRXBGFRSA-N 0 2 398.850 5.137 40 10 GKCBLN CC(Nc1ccccc1Cl)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000017079192 570918165 /nfs/dbraw/zinc/91/81/65/570918165.db2.gz CULKWEBUXLDCJK-PGMHBOJBSA-N 0 2 387.870 5.477 40 10 GKCBLN CC(=Nc1ccccc1Cl)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000017079192 570918168 /nfs/dbraw/zinc/91/81/68/570918168.db2.gz CULKWEBUXLDCJK-PGMHBOJBSA-N 0 2 387.870 5.477 40 10 GKCBLN CCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccccc3S)C2=O)cc1 ZINC000408984171 528370468 /nfs/dbraw/zinc/37/04/68/528370468.db2.gz FKTDMUIEJXORJJ-CAPFRKAQSA-N 0 2 399.515 5.845 40 10 GKCBLN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1ccc(-c2ccccc2)cc1 ZINC000038394479 570418602 /nfs/dbraw/zinc/41/86/02/570418602.db2.gz WGVIRWKBCWZWRP-UHFFFAOYSA-N 0 2 392.505 5.278 40 10 GKCBLN O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccccc1 ZINC000001219418 570818852 /nfs/dbraw/zinc/81/88/52/570818852.db2.gz GUTDAFSEGCDHHH-ZSOIEALJSA-N 0 2 396.320 5.100 40 10 GKCBLN