smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)NCCCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000051445746 530203292 /nfs/dbraw/zinc/20/32/92/530203292.db2.gz NXMYCLJSHGMHLO-UHFFFAOYSA-N -1 3 379.460 -0.177 20 10 GBCDHM CCS(=O)(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000052152497 637366419 /nfs/dbraw/zinc/36/64/19/637366419.db2.gz FYAPCOHCOXVPGX-UHFFFAOYSA-N -1 3 391.471 -0.129 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1 ZINC000055138677 530466859 /nfs/dbraw/zinc/46/68/59/530466859.db2.gz APTBLQHOICRPAW-UHFFFAOYSA-N -1 3 377.444 -0.519 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1 ZINC000061622925 530108335 /nfs/dbraw/zinc/10/83/35/530108335.db2.gz VFMOVPPIYIGNHD-NSHDSACASA-N -1 3 391.471 -0.083 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)c1 ZINC000150090068 530118354 /nfs/dbraw/zinc/11/83/54/530118354.db2.gz VFMOVPPIYIGNHD-LLVKDONJSA-N -1 3 391.471 -0.083 20 10 GBCDHM CS(=O)(=O)CCOCCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000266559093 530217431 /nfs/dbraw/zinc/21/74/31/530217431.db2.gz UCUVBGOFBOCKGB-UHFFFAOYSA-N -1 3 380.444 -0.445 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CCCN2S(C)(=O)=O)c1 ZINC000269858292 530226072 /nfs/dbraw/zinc/22/60/72/530226072.db2.gz IACJBADQFMAMOQ-LLVKDONJSA-N -1 3 391.471 -0.083 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)c1 ZINC000269878291 530226673 /nfs/dbraw/zinc/22/66/73/530226673.db2.gz QMQHWCFDTALENS-JTQLQIEISA-N -1 3 391.471 -0.225 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)c1 ZINC000269878294 530226710 /nfs/dbraw/zinc/22/67/10/530226710.db2.gz QMQHWCFDTALENS-SNVBAGLBSA-N -1 3 391.471 -0.225 20 10 GBCDHM CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000271582880 530230158 /nfs/dbraw/zinc/23/01/58/530230158.db2.gz RELWVVOHMBCGAE-LLVKDONJSA-N -1 3 391.471 -0.083 20 10 GBCDHM CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000271582882 530230114 /nfs/dbraw/zinc/23/01/14/530230114.db2.gz RELWVVOHMBCGAE-NSHDSACASA-N -1 3 391.471 -0.083 20 10 GBCDHM C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCN1S(C)(=O)=O ZINC000272072503 530230849 /nfs/dbraw/zinc/23/08/49/530230849.db2.gz ZMZORRALUOIKJW-JTQLQIEISA-N -1 3 391.471 -0.130 20 10 GBCDHM CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cccc(O)c3[O-])CC2)CC1 ZINC000274878462 1072223180 /nfs/dbraw/zinc/22/31/80/1072223180.db2.gz HNMJRESGTVQVOS-UHFFFAOYSA-N -1 3 384.458 -0.652 20 10 GBCDHM CC(C)NS(=O)(=O)NCCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000277598617 530241810 /nfs/dbraw/zinc/24/18/10/530241810.db2.gz PUKXGTDZZQSTEP-UHFFFAOYSA-N -1 3 394.475 -0.674 20 10 GBCDHM CN(C)c1ccc(CNC(=O)C[N-]S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000289293671 530256553 /nfs/dbraw/zinc/25/65/53/530256553.db2.gz BKRQSQZNENFPDI-AWEZNQCLSA-N -1 3 389.499 -0.525 20 10 GBCDHM CN(C)c1ccc(CNC(=O)C[N-]S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000289293673 530256329 /nfs/dbraw/zinc/25/63/29/530256329.db2.gz BKRQSQZNENFPDI-CQSZACIVSA-N -1 3 389.499 -0.525 20 10 GBCDHM CC[C@H](CNS(C)(=O)=O)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000295669137 530283261 /nfs/dbraw/zinc/28/32/61/530283261.db2.gz RNFZWEYYVWVOJT-SECBINFHSA-N -1 3 379.460 -0.179 20 10 GBCDHM CC[C@@H](CNS(C)(=O)=O)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000295669138 530282998 /nfs/dbraw/zinc/28/29/98/530282998.db2.gz RNFZWEYYVWVOJT-VIFPVBQESA-N -1 3 379.460 -0.179 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2CCS(=O)(=O)CC2)c1 ZINC000299081198 530083096 /nfs/dbraw/zinc/08/30/96/530083096.db2.gz JAYAFCNXHSUEOW-UHFFFAOYSA-N -1 3 391.471 -0.776 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2CCCS2(=O)=O)c1 ZINC000299422372 530083720 /nfs/dbraw/zinc/08/37/20/530083720.db2.gz HMNAPKDFKPJASN-UHFFFAOYSA-N -1 3 377.444 -0.471 20 10 GBCDHM CNS(=O)(=O)[C@@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000362984780 530304817 /nfs/dbraw/zinc/30/48/17/530304817.db2.gz WHHZWQZYYYOLKH-LLVKDONJSA-N -1 3 391.471 -0.083 20 10 GBCDHM CNS(=O)(=O)[C@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000362984781 530304795 /nfs/dbraw/zinc/30/47/95/530304795.db2.gz WHHZWQZYYYOLKH-NSHDSACASA-N -1 3 391.471 -0.083 20 10 GBCDHM CCN1C(=O)[C@H]2CN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CCN2C1=O ZINC000363964036 1073290889 /nfs/dbraw/zinc/29/08/89/1073290889.db2.gz KBXJNVIAUJZDRO-GFCCVEGCSA-N -1 3 396.425 -0.128 20 10 GBCDHM CCN1C(=O)[C@@H]2CN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CCN2C1=O ZINC000363964041 1073291494 /nfs/dbraw/zinc/29/14/94/1073291494.db2.gz KBXJNVIAUJZDRO-LBPRGKRZSA-N -1 3 396.425 -0.128 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCN2CCCS2(=O)=O)c1 ZINC000725905172 638354910 /nfs/dbraw/zinc/35/49/10/638354910.db2.gz XXNCMZXGEDPTAR-UHFFFAOYSA-N -1 3 391.471 -0.081 20 10 GBCDHM CC(C)(CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])NS(C)(=O)=O ZINC000731838985 637521719 /nfs/dbraw/zinc/52/17/19/637521719.db2.gz SBJVFDLBKIYPEU-UHFFFAOYSA-N -1 3 379.460 -0.179 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000735118172 637577019 /nfs/dbraw/zinc/57/70/19/637577019.db2.gz LHAOFVUSAQZFOH-JTQLQIEISA-N -1 3 377.444 -0.473 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)c1 ZINC000735118174 637577098 /nfs/dbraw/zinc/57/70/98/637577098.db2.gz LHAOFVUSAQZFOH-SNVBAGLBSA-N -1 3 377.444 -0.473 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@H](CS(N)(=O)=O)C2)c1 ZINC000736674790 637588144 /nfs/dbraw/zinc/58/81/44/637588144.db2.gz UGXAJIQZADSSDC-JTQLQIEISA-N -1 3 391.471 -0.096 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@@H](CS(N)(=O)=O)C2)c1 ZINC000736674791 637587804 /nfs/dbraw/zinc/58/78/04/637587804.db2.gz UGXAJIQZADSSDC-SNVBAGLBSA-N -1 3 391.471 -0.096 20 10 GBCDHM Cc1cc(C(=O)N(CC(N)=O)CC(N)=O)c(C)n1-c1ccc(-c2nn[n-]n2)cc1 ZINC000737226867 598826252 /nfs/dbraw/zinc/82/62/52/598826252.db2.gz FNWREXDFCWZHMS-UHFFFAOYSA-N -1 3 396.411 -0.313 20 10 GBCDHM Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1ccc(-c2nn[n-]n2)cc1 ZINC000737235718 598698961 /nfs/dbraw/zinc/69/89/61/598698961.db2.gz YOLLINUEQHLYGU-UHFFFAOYSA-N -1 3 382.384 -0.657 20 10 GBCDHM C[S@](=O)CCN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000741290144 637624714 /nfs/dbraw/zinc/62/47/14/637624714.db2.gz WGRDYQXQQGYDSB-DEOSSOPVSA-N -1 3 389.499 -0.100 20 10 GBCDHM C[S@@](=O)CCN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000741290146 637624775 /nfs/dbraw/zinc/62/47/75/637624775.db2.gz WGRDYQXQQGYDSB-XMMPIXPASA-N -1 3 389.499 -0.100 20 10 GBCDHM CC(C)NS(=O)(=O)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000746399244 637644258 /nfs/dbraw/zinc/64/42/58/637644258.db2.gz BKTIQUISCFTCGW-UHFFFAOYSA-N -1 3 379.460 -0.179 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2CCN(S(C)(=O)=O)CC2)c1 ZINC000746689340 637645600 /nfs/dbraw/zinc/64/56/00/637645600.db2.gz KRTMHIQDHOGPQT-UHFFFAOYSA-N -1 3 391.471 -0.083 20 10 GBCDHM CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000749544721 637660471 /nfs/dbraw/zinc/66/04/71/637660471.db2.gz IKPRRCCAJGWWBI-LLVKDONJSA-N -1 3 391.471 -0.083 20 10 GBCDHM CNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000749544723 637660617 /nfs/dbraw/zinc/66/06/17/637660617.db2.gz IKPRRCCAJGWWBI-NSHDSACASA-N -1 3 391.471 -0.083 20 10 GBCDHM CNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000750539723 637665904 /nfs/dbraw/zinc/66/59/04/637665904.db2.gz SGUIGKTXOVBKRC-JTQLQIEISA-N -1 3 377.444 -0.473 20 10 GBCDHM CNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000750539724 637665932 /nfs/dbraw/zinc/66/59/32/637665932.db2.gz SGUIGKTXOVBKRC-SNVBAGLBSA-N -1 3 377.444 -0.473 20 10 GBCDHM CN(CCN1CCCS1(=O)=O)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000752813321 637679676 /nfs/dbraw/zinc/67/96/76/637679676.db2.gz SKOIUJWDSGKYCT-UHFFFAOYSA-N -1 3 391.471 -0.129 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2CN(S(C)(=O)=O)C2)c1 ZINC000779333343 637819794 /nfs/dbraw/zinc/81/97/94/637819794.db2.gz ACILEQSSRWCMSC-UHFFFAOYSA-N -1 3 377.444 -0.615 20 10 GBCDHM CCOCCOC[C@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000792043131 637877312 /nfs/dbraw/zinc/87/73/12/637877312.db2.gz DGBRMTXVFDXNNQ-GFCCVEGCSA-N -1 3 376.431 -0.093 20 10 GBCDHM CCOCCOC[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000792043132 637877200 /nfs/dbraw/zinc/87/72/00/637877200.db2.gz DGBRMTXVFDXNNQ-LBPRGKRZSA-N -1 3 376.431 -0.093 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2CC(NS(C)(=O)=O)C2)c1 ZINC000801461561 638368842 /nfs/dbraw/zinc/36/88/42/638368842.db2.gz WUGDTTLPEITXDR-UHFFFAOYSA-N -1 3 377.444 -0.426 20 10 GBCDHM CN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000816815342 637974874 /nfs/dbraw/zinc/97/48/74/637974874.db2.gz SGNDPRIYZZZUMJ-LLVKDONJSA-N -1 3 391.471 -0.130 20 10 GBCDHM CN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H]1CCN(S(C)(=O)=O)C1 ZINC000816815343 637974698 /nfs/dbraw/zinc/97/46/98/637974698.db2.gz SGNDPRIYZZZUMJ-NSHDSACASA-N -1 3 391.471 -0.130 20 10 GBCDHM Cn1cc(C=CC(=O)N2CCc3ccc(-c4nn[n-]n4)cc32)c(=O)n(C)c1=O ZINC000826359247 607951580 /nfs/dbraw/zinc/95/15/80/607951580.db2.gz ASPWPELRAKEZAP-AATRIKPKSA-N -1 3 379.380 -0.133 20 10 GBCDHM Cn1cc(C=CC(=O)N2CCc3ccc(-c4nnn[n-]4)cc32)c(=O)n(C)c1=O ZINC000826359247 607951579 /nfs/dbraw/zinc/95/15/79/607951579.db2.gz ASPWPELRAKEZAP-AATRIKPKSA-N -1 3 379.380 -0.133 20 10 GBCDHM Cn1cc(C=CC(=O)N2CCc3ccc(-c4nn[n-]n4)cc32)c(=O)n(C)c1=O ZINC000826359248 607951571 /nfs/dbraw/zinc/95/15/71/607951571.db2.gz ASPWPELRAKEZAP-WAYWQWQTSA-N -1 3 379.380 -0.133 20 10 GBCDHM Cn1cc(C=CC(=O)N2CCc3ccc(-c4nnn[n-]4)cc32)c(=O)n(C)c1=O ZINC000826359248 607951570 /nfs/dbraw/zinc/95/15/70/607951570.db2.gz ASPWPELRAKEZAP-WAYWQWQTSA-N -1 3 379.380 -0.133 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCN(S(C)(=O)=O)C2)c1 ZINC000846398509 638069367 /nfs/dbraw/zinc/06/93/67/638069367.db2.gz HMNSLUYIYMQOLT-JTQLQIEISA-N -1 3 377.444 -0.473 20 10 GBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCN(S(C)(=O)=O)C2)c1 ZINC000846398510 638069307 /nfs/dbraw/zinc/06/93/07/638069307.db2.gz HMNSLUYIYMQOLT-SNVBAGLBSA-N -1 3 377.444 -0.473 20 10 GBCDHM CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2[O-])CC1 ZINC000854832714 638187560 /nfs/dbraw/zinc/18/75/60/638187560.db2.gz GEPFUOWNKWRKBS-UHFFFAOYSA-N -1 3 377.444 -0.172 20 10 GBCDHM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000855474860 638198425 /nfs/dbraw/zinc/19/84/25/638198425.db2.gz BVQGGPISJREMMA-CMPLNLGQSA-N -1 3 378.428 -0.695 20 10 GBCDHM CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000855474861 638198483 /nfs/dbraw/zinc/19/84/83/638198483.db2.gz BVQGGPISJREMMA-JQWIXIFHSA-N -1 3 378.428 -0.695 20 10 GBCDHM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000855474862 638198535 /nfs/dbraw/zinc/19/85/35/638198535.db2.gz BVQGGPISJREMMA-PWSUYJOCSA-N -1 3 378.428 -0.695 20 10 GBCDHM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000855474863 638198466 /nfs/dbraw/zinc/19/84/66/638198466.db2.gz BVQGGPISJREMMA-ZYHUDNBSSA-N -1 3 378.428 -0.695 20 10 GBCDHM C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCN1S(C)(=O)=O ZINC000855823390 638201315 /nfs/dbraw/zinc/20/13/15/638201315.db2.gz ZMZORRALUOIKJW-SNVBAGLBSA-N -1 3 391.471 -0.130 20 10 GBCDHM CN(CCCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])S(C)(=O)=O ZINC000919815054 637550347 /nfs/dbraw/zinc/55/03/47/637550347.db2.gz OARLUSBECDADQP-UHFFFAOYSA-N -1 3 379.460 -0.225 20 10 GBCDHM Cn1cnc(S(=O)(=O)N2CC3(CN(C(=O)c4cccc(O)c4[O-])C3)C2)c1 ZINC001271241342 1073416069 /nfs/dbraw/zinc/41/60/69/1073416069.db2.gz AEJBMEGAIKAPNL-UHFFFAOYSA-N -1 3 378.410 -0.022 20 10 GBCDHM CS(=O)(=O)CCNC(=O)C12CC(NC(=O)c3cc(O)c([O-])c(O)c3)(C1)C2 ZINC001271519216 1073499584 /nfs/dbraw/zinc/49/95/84/1073499584.db2.gz JCCGIGZPCGQOIG-UHFFFAOYSA-N -1 3 384.410 -0.383 20 10 GBCDHM CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)c([O-])c(O)c1)C2 ZINC001271521057 1073499766 /nfs/dbraw/zinc/49/97/66/1073499766.db2.gz RNQPDRAFJQOZOU-QLJPJBMISA-N -1 3 384.410 -0.574 20 10 GBCDHM CS(=O)(=O)CCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cc(O)c([O-])c(O)c1 ZINC001271522225 1073499732 /nfs/dbraw/zinc/49/97/32/1073499732.db2.gz XGFWGYBAMZSJGA-HWPZZCPQSA-N -1 3 384.410 -0.431 20 10 GBCDHM CS(=O)(=O)CCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc(O)c([O-])c(O)c1 ZINC001271522226 1073499636 /nfs/dbraw/zinc/49/96/36/1073499636.db2.gz XGFWGYBAMZSJGA-MGPLVRAMSA-N -1 3 384.410 -0.431 20 10 GBCDHM CS(=O)(=O)CCNC(=O)[C@@H]1CC12CN(C(=O)c1cc(O)c([O-])c(O)c1)C2 ZINC001271522364 1073499695 /nfs/dbraw/zinc/49/96/95/1073499695.db2.gz ZTYVJEUJOVCBRX-JTQLQIEISA-N -1 3 384.410 -0.574 20 10 GBCDHM CS(=O)(=O)CCNC(=O)[C@H]1CC12CN(C(=O)c1cc(O)c([O-])c(O)c1)C2 ZINC001271522365 1073499753 /nfs/dbraw/zinc/49/97/53/1073499753.db2.gz ZTYVJEUJOVCBRX-SNVBAGLBSA-N -1 3 384.410 -0.574 20 10 GBCDHM O=C(CN1C(=O)CSC1=S)N1Cc2[nH]nc(C(=O)[N-]c3nnco3)c2C1 ZINC001271837299 1073603509 /nfs/dbraw/zinc/60/35/09/1073603509.db2.gz NPXXLCDBJNEIQD-UHFFFAOYSA-N -1 3 393.410 -0.253 20 10 GBCDHM CN(C)S(=O)(=O)N1C[C@@H]2COC[C@H](C1)N2C(=O)c1cc(O)c([O-])c(O)c1 ZINC001272048536 1073903724 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