smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cn([C@@H]2CCCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)nn1 ZINC000762721583 1077889241 /nfs/dbraw/zinc/88/92/41/1077889241.db2.gz DAIINTQALZDSBS-GFCCVEGCSA-N -1 3 423.451 0.619 20 10 HCCDHM COC(=O)c1cn([C@H]2CCCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)nn1 ZINC000762721584 1077889236 /nfs/dbraw/zinc/88/92/36/1077889236.db2.gz DAIINTQALZDSBS-LBPRGKRZSA-N -1 3 423.451 0.619 20 10 HCCDHM COc1cc(N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)ncn1 ZINC000764450259 1079343752 /nfs/dbraw/zinc/34/37/52/1079343752.db2.gz FHOGAIABXOJWCT-UHFFFAOYSA-N -1 3 407.452 0.525 20 10 HCCDHM CN(C)c1nc(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)cc(=O)[n-]1 ZINC000765230027 1079402035 /nfs/dbraw/zinc/40/20/35/1079402035.db2.gz YGOAUSSWEJWJGY-UHFFFAOYSA-N -1 3 405.480 0.413 20 10 HCCDHM COc1ccc(N2CCN(CCNC(=O)c3cc(=O)[n-]c(N(C)C)n3)CC2)cc1 ZINC000765257849 1079408583 /nfs/dbraw/zinc/40/85/83/1079408583.db2.gz LTYYLTDEGPGZCF-UHFFFAOYSA-N -1 3 400.483 0.809 20 10 HCCDHM C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1cccc(S(N)(=O)=O)c1 ZINC000765419164 1079433277 /nfs/dbraw/zinc/43/32/77/1079433277.db2.gz AJGYGVJAFGIIJO-JTQLQIEISA-N -1 3 413.477 0.902 20 10 HCCDHM C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1cccc(S(N)(=O)=O)c1 ZINC000765419165 1079433001 /nfs/dbraw/zinc/43/30/01/1079433001.db2.gz AJGYGVJAFGIIJO-SNVBAGLBSA-N -1 3 413.477 0.902 20 10 HCCDHM COC(=O)CCN(CC(OC)OC)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000765661799 1079545941 /nfs/dbraw/zinc/54/59/41/1079545941.db2.gz HPNJBJCTSHAQAW-UHFFFAOYSA-N -1 3 404.441 0.388 20 10 HCCDHM COc1cc[n-]c(=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000914704446 1077740256 /nfs/dbraw/zinc/74/02/56/1077740256.db2.gz LXSRTYZYXASJBF-UHFFFAOYSA-N -1 3 424.508 0.820 20 10 HCCDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCc1ccc(N2CCOCC2)cc1 ZINC000919767502 1079004540 /nfs/dbraw/zinc/00/45/40/1079004540.db2.gz OKDFKNVCHLUMLT-UHFFFAOYSA-N -1 3 423.267 0.864 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000919808979 1079017353 /nfs/dbraw/zinc/01/73/53/1079017353.db2.gz QUEORNLOWUDONN-UHFFFAOYSA-N -1 3 410.496 0.144 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000919809852 1079017893 /nfs/dbraw/zinc/01/78/93/1079017893.db2.gz QKTPMBFJTQEMPE-UHFFFAOYSA-N -1 3 424.523 0.534 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000919810215 1079017759 /nfs/dbraw/zinc/01/77/59/1079017759.db2.gz ICFHVEJBXOCZDP-UHFFFAOYSA-N -1 3 424.479 0.748 20 10 HCCDHM CN1CCN(c2ccc(CNC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])cn2)CC1 ZINC000919810253 1079018281 /nfs/dbraw/zinc/01/82/81/1079018281.db2.gz LGSBFBDMTHUXBU-UHFFFAOYSA-N -1 3 419.507 0.841 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)c1 ZINC000919810426 1079018305 /nfs/dbraw/zinc/01/83/05/1079018305.db2.gz UHKOXNYDGHROFJ-CYBMUJFWSA-N -1 3 420.447 0.771 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)c1 ZINC000919810427 1079018452 /nfs/dbraw/zinc/01/84/52/1079018452.db2.gz UHKOXNYDGHROFJ-ZDUSSCGKSA-N -1 3 420.447 0.771 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2(NS(C)(=O)=O)CCCCC2)c1 ZINC000919810765 1079018380 /nfs/dbraw/zinc/01/83/80/1079018380.db2.gz CZAKVAOPSIWFJA-UHFFFAOYSA-N -1 3 419.525 0.746 20 10 HCCDHM CNS(=O)(=O)c1ccc(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])s1 ZINC000919811064 1079018713 /nfs/dbraw/zinc/01/87/13/1079018713.db2.gz CLZXPRDAEZETRW-UHFFFAOYSA-N -1 3 419.506 0.663 20 10 HCCDHM C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919811351 1079018693 /nfs/dbraw/zinc/01/86/93/1079018693.db2.gz PLGPOJYUDPCQMQ-GFCCVEGCSA-N -1 3 410.496 0.189 20 10 HCCDHM C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919811352 1079018806 /nfs/dbraw/zinc/01/88/06/1079018806.db2.gz PLGPOJYUDPCQMQ-LBPRGKRZSA-N -1 3 410.496 0.189 20 10 HCCDHM COc1cccc(C(=O)NCCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])c1 ZINC000919811605 1079018653 /nfs/dbraw/zinc/01/86/53/1079018653.db2.gz MFLPIDREGVEWKZ-UHFFFAOYSA-N -1 3 407.448 0.932 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCNS(=O)(=O)c2ccccc2)c1 ZINC000919811783 1079018870 /nfs/dbraw/zinc/01/88/70/1079018870.db2.gz SPWUVLYFFLHKGG-UHFFFAOYSA-N -1 3 413.477 0.472 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C(=O)c3ccccn3)CC2)c1 ZINC000919812035 1079018737 /nfs/dbraw/zinc/01/87/37/1079018737.db2.gz ZCGWHRMALAUZLQ-UHFFFAOYSA-N -1 3 404.448 0.757 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)c1 ZINC000919812503 1079019258 /nfs/dbraw/zinc/01/92/58/1079019258.db2.gz AMZMMQSPTOBWMC-UHFFFAOYSA-N -1 3 419.463 0.220 20 10 HCCDHM CNS(=O)(=O)c1cccc(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])c1 ZINC000919812623 1079019052 /nfs/dbraw/zinc/01/90/52/1079019052.db2.gz JAPOUNBMHQWYAA-UHFFFAOYSA-N -1 3 413.477 0.602 20 10 HCCDHM COc1cc(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])ccc1OCC(N)=O ZINC000919814656 1079014544 /nfs/dbraw/zinc/01/45/44/1079014544.db2.gz IPWIUUVCELPQDJ-UHFFFAOYSA-N -1 3 423.447 0.566 20 10 HCCDHM Cn1cccc1C(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919814680 1079014515 /nfs/dbraw/zinc/01/45/15/1079014515.db2.gz KQUNXHLFAYGVEQ-UHFFFAOYSA-N -1 3 406.464 0.700 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2CCN(c3ncccn3)CC2)c1 ZINC000919816139 1079014793 /nfs/dbraw/zinc/01/47/93/1079014793.db2.gz OIBBEVSICCJPHM-UHFFFAOYSA-N -1 3 420.495 0.106 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1 ZINC000919816579 1079014879 /nfs/dbraw/zinc/01/48/79/1079014879.db2.gz HUOMMJZJPWPOFM-UHFFFAOYSA-N -1 3 404.448 0.757 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H](O)COc2ccc3c(c2)OCO3)c1 ZINC000920301444 1079145279 /nfs/dbraw/zinc/14/52/79/1079145279.db2.gz LFJOYPNZGLYXAQ-GFCCVEGCSA-N -1 3 424.431 0.662 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H](O)COc2ccc3c(c2)OCO3)c1 ZINC000920301446 1079145406 /nfs/dbraw/zinc/14/54/06/1079145406.db2.gz LFJOYPNZGLYXAQ-LBPRGKRZSA-N -1 3 424.431 0.662 20 10 HCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c1 ZINC000920443625 1079158609 /nfs/dbraw/zinc/15/86/09/1079158609.db2.gz KNSGDUUQFXNNMP-UHFFFAOYSA-N -1 3 424.523 0.534 20 10 HCCDHM CN1CCN(C(=O)C2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)CC1 ZINC000920451714 1079161640 /nfs/dbraw/zinc/16/16/40/1079161640.db2.gz MIAQEMUGDXZBQA-UHFFFAOYSA-N -1 3 424.523 0.390 20 10 HCCDHM COCCN1C(=O)C(=CNC[C@H]2CN(Cc3ccccc3)CCO2)C(=O)[N-]C1=S ZINC000920979568 1079216587 /nfs/dbraw/zinc/21/65/87/1079216587.db2.gz CNZAGIHOPZJSTM-BQGMYUGNSA-N -1 3 418.519 0.251 20 10 HCCDHM COCCN1C(=O)C(=CNC[C@@H]2CN(Cc3ccccc3)CCO2)C(=O)[N-]C1=S ZINC000920979570 1079216464 /nfs/dbraw/zinc/21/64/64/1079216464.db2.gz CNZAGIHOPZJSTM-QRYYFKOISA-N -1 3 418.519 0.251 20 10 HCCDHM COCCN1C(=O)C(=CNC[C@@H]2CN(Cc3ccccc3)CCO2)C(=O)[N-]C1=S ZINC000920979572 1079216763 /nfs/dbraw/zinc/21/67/63/1079216763.db2.gz CNZAGIHOPZJSTM-WISAJEAXSA-N -1 3 418.519 0.251 20 10 HCCDHM COCCN1C(=O)C(=CNC[C@H]2CN(Cc3ccccc3)CCO2)C(=O)[N-]C1=S ZINC000920979573 1079216545 /nfs/dbraw/zinc/21/65/45/1079216545.db2.gz CNZAGIHOPZJSTM-WLSWZUKCSA-N -1 3 418.519 0.251 20 10 HCCDHM