smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]CC(=O)NCC(=O)OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000003017089 552261106 /nfs/dbraw/zinc/26/11/06/552261106.db2.gz YXSQTOIJPAARMX-UHFFFAOYSA-N -1 3 506.320 2.048 50 5 KEBAHM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC ZINC000016956666 553584986 /nfs/dbraw/zinc/58/49/86/553584986.db2.gz PPILOSHPZOWMKC-GJZUVCINSA-N -1 3 523.546 2.436 50 5 KEBAHM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC ZINC000016956667 553584997 /nfs/dbraw/zinc/58/49/97/553584997.db2.gz PPILOSHPZOWMKC-ATIYNZHBSA-N -1 3 523.546 2.436 50 5 KEBAHM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039504 553602170 /nfs/dbraw/zinc/60/21/70/553602170.db2.gz WSSCMLVSLGSICQ-GJZUVCINSA-N -1 3 521.530 2.045 50 5 KEBAHM CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039506 553602147 /nfs/dbraw/zinc/60/21/47/553602147.db2.gz WSSCMLVSLGSICQ-ATIYNZHBSA-N -1 3 521.530 2.045 50 5 KEBAHM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547737 553671421 /nfs/dbraw/zinc/67/14/21/553671421.db2.gz BYDLIMPCSBQXDK-GJZUVCINSA-N -1 3 521.530 2.044 50 5 KEBAHM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547739 553671473 /nfs/dbraw/zinc/67/14/73/553671473.db2.gz BYDLIMPCSBQXDK-ATIYNZHBSA-N -1 3 521.530 2.044 50 5 KEBAHM CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N-]C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000033000560 553888023 /nfs/dbraw/zinc/88/80/23/553888023.db2.gz XDIULPQFCNDLMR-UHFFFAOYSA-N -1 3 509.610 2.071 50 5 KEBAHM O=C(N[C@H](C(=O)[N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000033358079 553952764 /nfs/dbraw/zinc/95/27/64/553952764.db2.gz REOCBFAPXYNTAB-LXFJAFENSA-N -1 3 574.637 2.334 50 5 KEBAHM O=C(N[C@@H](C(=O)[N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000033358080 553952776 /nfs/dbraw/zinc/95/27/76/553952776.db2.gz REOCBFAPXYNTAB-QNWAOAGUSA-N -1 3 574.637 2.334 50 5 KEBAHM O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926275 554098780 /nfs/dbraw/zinc/09/87/80/554098780.db2.gz IZWBTLOSDIBHHD-UHFFFAOYSA-N -1 3 521.553 2.102 50 5 KEBAHM O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926529 554099460 /nfs/dbraw/zinc/09/94/60/554099460.db2.gz AFFMNBLXVOTLGG-UHFFFAOYSA-N -1 3 517.590 2.353 50 5 KEBAHM Cc1ccc(CN2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3)CC2)cc1 ZINC000035926564 554100150 /nfs/dbraw/zinc/10/01/50/554100150.db2.gz IBCMYGOJUOTATG-UHFFFAOYSA-N -1 3 531.617 2.267 50 5 KEBAHM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@H]43)C2=O)cc1OC ZINC000036329566 554219826 /nfs/dbraw/zinc/21/98/26/554219826.db2.gz PPILOSHPZOWMKC-BKMJKUGQSA-N -1 3 523.546 2.436 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)(C)C ZINC000096203655 553728325 /nfs/dbraw/zinc/72/83/25/553728325.db2.gz BCHWPXLSRSALHO-UHFFFAOYSA-N -1 3 525.584 2.044 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1C(C)C ZINC000096203882 553728891 /nfs/dbraw/zinc/72/88/91/553728891.db2.gz FRPMIFHWOVKONX-KRWDZBQOSA-N -1 3 525.584 2.306 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C(C)C ZINC000096203883 553728888 /nfs/dbraw/zinc/72/88/88/553728888.db2.gz FRPMIFHWOVKONX-QGZVFWFLSA-N -1 3 525.584 2.306 50 5 KEBAHM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956589 553839870 /nfs/dbraw/zinc/83/98/70/553839870.db2.gz NWQUHMBQFHWOCB-YIXXDRMTSA-N -1 3 535.557 2.435 50 5 KEBAHM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956590 553839890 /nfs/dbraw/zinc/83/98/90/553839890.db2.gz NWQUHMBQFHWOCB-KCWPFWIISA-N -1 3 535.557 2.435 50 5 KEBAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956593 553840108 /nfs/dbraw/zinc/84/01/08/553840108.db2.gz ONHOYVHVMSXBKI-AJTFRIOCSA-N -1 3 535.557 2.434 50 5 KEBAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956594 553840073 /nfs/dbraw/zinc/84/00/73/553840073.db2.gz ONHOYVHVMSXBKI-AMGIVPHBSA-N -1 3 535.557 2.434 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(OC)cc1 ZINC000103107032 555283440 /nfs/dbraw/zinc/28/34/40/555283440.db2.gz FOUJKQSBBPVBLW-UHFFFAOYSA-N -1 3 575.600 2.287 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccc(C)cc1 ZINC000103107116 555283368 /nfs/dbraw/zinc/28/33/68/555283368.db2.gz CWMMLQUQIOAIAW-UHFFFAOYSA-N -1 3 547.590 2.491 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccc(F)cc1 ZINC000103433820 555415822 /nfs/dbraw/zinc/41/58/22/555415822.db2.gz HJFINNUZUMJVBX-UHFFFAOYSA-N -1 3 551.553 2.321 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(F)cc1 ZINC000103433848 555415722 /nfs/dbraw/zinc/41/57/22/555415722.db2.gz HXFKAOYXUIUKOP-UHFFFAOYSA-N -1 3 563.564 2.417 50 5 KEBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccccc1 ZINC000103433903 555416049 /nfs/dbraw/zinc/41/60/49/555416049.db2.gz GNQOXNFVKYVUGI-UHFFFAOYSA-N -1 3 533.563 2.182 50 5 KEBAHM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229886979 572165180 /nfs/dbraw/zinc/16/51/80/572165180.db2.gz BYDLIMPCSBQXDK-NVQXNPDNSA-N -1 3 521.530 2.044 50 5 KEBAHM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229886984 572165292 /nfs/dbraw/zinc/16/52/92/572165292.db2.gz BYDLIMPCSBQXDK-BKMJKUGQSA-N -1 3 521.530 2.044 50 5 KEBAHM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892891 572166006 /nfs/dbraw/zinc/16/60/06/572166006.db2.gz WSSCMLVSLGSICQ-NVQXNPDNSA-N -1 3 521.530 2.045 50 5 KEBAHM CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892898 572166162 /nfs/dbraw/zinc/16/61/62/572166162.db2.gz WSSCMLVSLGSICQ-BKMJKUGQSA-N -1 3 521.530 2.045 50 5 KEBAHM