smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOC(=O)c1c(C)c(C(N)=O)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000029006591 1070615816 /nfs/dbraw/zinc/61/58/16/1070615816.db2.gz HDHXEESYDORGGV-UHFFFAOYSA-N -1 1 412.449 -0.215 20 10 HBCDMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000065277633 1069982932 /nfs/dbraw/zinc/98/29/32/1069982932.db2.gz KGBMBLOUTCCJSN-ZDUSSCGKSA-N -1 1 408.480 -0.040 20 10 HBCDMM C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000140127467 1069124007 /nfs/dbraw/zinc/12/40/07/1069124007.db2.gz KGBMBLOUTCCJSN-CYBMUJFWSA-N -1 1 408.480 -0.040 20 10 HBCDMM O=C(CCn1cc[n-]c(=O)c1=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000727851307 1069742529 /nfs/dbraw/zinc/74/25/29/1069742529.db2.gz KCARUAGIJVMAKL-UHFFFAOYSA-N -1 1 406.464 -0.522 20 10 HBCDMM COCCN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)OC)cc2)C(=O)[N-]C1=S ZINC000730974829 1069773219 /nfs/dbraw/zinc/77/32/19/1069773219.db2.gz QSQUMZMYNNUJDT-LCYFTJDESA-N -1 1 420.447 -0.225 20 10 HBCDMM COCCN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)OC)cc2)C(=O)[N-]C1=S ZINC000730974830 1069773231 /nfs/dbraw/zinc/77/32/31/1069773231.db2.gz QSQUMZMYNNUJDT-UKTHLTGXSA-N -1 1 420.447 -0.225 20 10 HBCDMM COCCN1C(=O)C(=CN[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000730983568 1069773277 /nfs/dbraw/zinc/77/32/77/1069773277.db2.gz CYUWZONQKLIOAB-AVMBBCFPSA-N -1 1 412.493 -0.242 20 10 HBCDMM COCCN1C(=O)C(=CN[C@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000730983569 1069773071 /nfs/dbraw/zinc/77/30/71/1069773071.db2.gz CYUWZONQKLIOAB-PEHNMLCRSA-N -1 1 412.493 -0.242 20 10 HBCDMM COCCN1C(=O)C(=CN[C@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000730983570 1069773112 /nfs/dbraw/zinc/77/31/12/1069773112.db2.gz CYUWZONQKLIOAB-QQMDNXKGSA-N -1 1 412.493 -0.242 20 10 HBCDMM COCCN1C(=O)C(=CN[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000730983571 1069773244 /nfs/dbraw/zinc/77/32/44/1069773244.db2.gz CYUWZONQKLIOAB-YWEFTTLKSA-N -1 1 412.493 -0.242 20 10 HBCDMM COc1ccc(N2CCN(CCNC(=O)CCn3cc[n-]c(=O)c3=O)CC2)cc1 ZINC000732924581 1069852707 /nfs/dbraw/zinc/85/27/07/1069852707.db2.gz ZAVBWRRDEATFBZ-UHFFFAOYSA-N -1 1 401.467 -0.126 20 10 HBCDMM NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)o1 ZINC000741145456 1069999626 /nfs/dbraw/zinc/99/96/26/1069999626.db2.gz CCDQEBRORYNSKV-UHFFFAOYSA-N -1 1 422.463 -0.190 20 10 HBCDMM COCCNC(=O)Cn1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cn1 ZINC000743638783 1070043866 /nfs/dbraw/zinc/04/38/66/1070043866.db2.gz UVGKWJXLLJPETP-UHFFFAOYSA-N -1 1 411.440 -0.025 20 10 HBCDMM COc1c([O-])c(CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1[N+](=O)[O-] ZINC000774834131 1071506020 /nfs/dbraw/zinc/50/60/20/1071506020.db2.gz AAASLZDARFKXPH-UHFFFAOYSA-N -1 1 408.411 -0.188 20 10 HBCDMM COc1c([O-])c(CN2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)ccc1[N+](=O)[O-] ZINC000775109367 1071585687 /nfs/dbraw/zinc/58/56/87/1071585687.db2.gz VQNSNDSLJJMMPN-UHFFFAOYSA-N -1 1 406.399 -0.229 20 10 HBCDMM CN1CCN(S(=O)(=O)N2CCN(C(=O)c3c([O-])c(O)ccc3F)CC2)CC1 ZINC000789952853 1070453306 /nfs/dbraw/zinc/45/33/06/1070453306.db2.gz KNCXZHSFPZSCOB-UHFFFAOYSA-N -1 1 402.448 -0.513 20 10 HBCDMM CCOC(=O)N1CCN(S(=O)(=O)Nc2ccc([O-])c(S(=O)(=O)NC)c2)CC1 ZINC000790407730 1070471550 /nfs/dbraw/zinc/47/15/50/1070471550.db2.gz OWAIHUUIENYHKM-UHFFFAOYSA-N -1 1 422.485 -0.269 20 10 HBCDMM O=C(COC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccc([O-])c(O)c1 ZINC000916602715 1071764904 /nfs/dbraw/zinc/76/49/04/1071764904.db2.gz AXSXVWXUONQLER-LLVKDONJSA-N -1 1 410.404 -0.011 20 10 HBCDMM O=C(COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccc([O-])c(O)c1 ZINC000916602716 1071764993 /nfs/dbraw/zinc/76/49/93/1071764993.db2.gz AXSXVWXUONQLER-NSHDSACASA-N -1 1 410.404 -0.011 20 10 HBCDMM COCCN1C(=O)/C(=C/NNS(=O)(=O)c2cc(C)ccc2C)C(=O)[N-]C1=S ZINC000920976559 1072053119 /nfs/dbraw/zinc/05/31/19/1072053119.db2.gz KUNRHVXWEFCWHD-FMIVXFBMSA-N -1 1 412.493 -0.140 20 10 HBCDMM COCCN1C(=O)C(=CNCCc2ccc(S(N)(=O)=O)cc2)C(=O)[N-]C1=S ZINC000920976922 1072053090 /nfs/dbraw/zinc/05/30/90/1072053090.db2.gz RYEBLKFBGPRQEJ-JLHYYAGUSA-N -1 1 412.493 -0.760 20 10 HBCDMM COCCN1C(=O)C(=CNCCc2ccc(S(N)(=O)=O)cc2)C(=O)[N-]C1=S ZINC000920976923 1072052956 /nfs/dbraw/zinc/05/29/56/1072052956.db2.gz RYEBLKFBGPRQEJ-RAXLEYEMSA-N -1 1 412.493 -0.760 20 10 HBCDMM COCCN1C(=O)C(=CNc2cc(S(N)(=O)=O)ccc2O)C(=O)[N-]C1=S ZINC000920977456 1072052903 /nfs/dbraw/zinc/05/29/03/1072052903.db2.gz AUHSRWASTOYIBT-CLFYSBASSA-N -1 1 400.438 -0.775 20 10 HBCDMM COCCN1C(=O)C(=CNc2cc(S(N)(=O)=O)ccc2O)C(=O)[N-]C1=S ZINC000920977461 1072053075 /nfs/dbraw/zinc/05/30/75/1072053075.db2.gz AUHSRWASTOYIBT-VQHVLOKHSA-N -1 1 400.438 -0.775 20 10 HBCDMM COCCN1C(=O)C(=CNc2ccc(OC)c(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000920978616 1072052920 /nfs/dbraw/zinc/05/29/20/1072052920.db2.gz AGCFIBMYNHWSML-CSKARUKUSA-N -1 1 414.465 -0.472 20 10 HBCDMM COCCN1C(=O)C(=CNc2ccc(OC)c(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000920978618 1072052981 /nfs/dbraw/zinc/05/29/81/1072052981.db2.gz AGCFIBMYNHWSML-NTMALXAHSA-N -1 1 414.465 -0.472 20 10 HBCDMM O=C1[N-]C(=S)NC(=O)C1=CNCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000920979270 1072052935 /nfs/dbraw/zinc/05/29/35/1072052935.db2.gz DNGFWBMRHQMFLA-UHFFFAOYSA-N -1 1 410.477 -0.788 20 10 HBCDMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC000920980617 1072053505 /nfs/dbraw/zinc/05/35/05/1072053505.db2.gz RQZQSDOWDBALSH-UHFFFAOYSA-N -1 1 412.449 -0.760 20 10 HBCDMM Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N3CC(NS(C)(=O)=O)C3)cc12 ZINC001184359174 1071492242 /nfs/dbraw/zinc/49/22/42/1071492242.db2.gz LCDDJZRHIBLXGJ-UHFFFAOYSA-N -1 1 409.464 -0.001 20 10 HBCDMM Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N3CC(N4CCNC(=O)C4)C3)cc12 ZINC001184359332 1071492199 /nfs/dbraw/zinc/49/21/99/1071492199.db2.gz NCTZWVNMBDQQEW-UHFFFAOYSA-N -1 1 414.462 -0.119 20 10 HBCDMM Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)NC3CN(S(C)(=O)=O)C3)cc12 ZINC001184362011 1071492062 /nfs/dbraw/zinc/49/20/62/1071492062.db2.gz MDDIBWCNFZNIDM-UHFFFAOYSA-N -1 1 409.464 -0.001 20 10 HBCDMM Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc12 ZINC001184362978 1071491986 /nfs/dbraw/zinc/49/19/86/1071491986.db2.gz ZGVNFEPUBZXHMG-NRSSNHDFSA-N -1 1 406.435 -0.542 20 10 HBCDMM