smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)cc(NS(=O)(=O)c2ccc(C(=O)[O-])cn2)c1 ZINC000091509367 193067526 /nfs/dbraw/zinc/06/75/26/193067526.db2.gz PIFGEQUSZUXYDO-UHFFFAOYSA-N -1 2 310.306 2.028 10 0 DEAELM Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])n2)c(C)c1 ZINC000110935232 194370920 /nfs/dbraw/zinc/37/09/20/194370920.db2.gz YSESDWLCFZNQCF-UHFFFAOYSA-N -1 2 306.343 2.197 10 0 DEAELM O=C([O-])c1cccc(NS(=O)(=O)c2cccc(Cl)c2)n1 ZINC000110935457 194370849 /nfs/dbraw/zinc/37/08/49/194370849.db2.gz XZHARKJPCJTELB-UHFFFAOYSA-N -1 2 312.734 2.234 10 0 DEAELM Cc1ccc(F)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cn1 ZINC000111785130 185635673 /nfs/dbraw/zinc/63/56/73/185635673.db2.gz QJZPYXMJQQPPIY-UHFFFAOYSA-N -1 2 310.306 2.028 10 0 DEAELM C[C@@H]1CCC[C@@H](C)N1Nc1nnc(SCC(=O)[O-])s1 ZINC000148628065 186045702 /nfs/dbraw/zinc/04/57/02/186045702.db2.gz QMYFQARWMPYLBD-HTQZYQBOSA-N -1 2 302.425 2.305 10 0 DEAELM O=C([O-])COc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000041565182 183203671 /nfs/dbraw/zinc/20/36/71/183203671.db2.gz SBFUKJYZVJOIMQ-UHFFFAOYSA-N -1 2 313.356 2.012 10 0 DEAELM Cc1ccc(F)c(S(=O)(=O)Nc2cccc(C(=O)[O-])n2)c1 ZINC000110935146 194371035 /nfs/dbraw/zinc/37/10/35/194371035.db2.gz WIKXWAVEFHDWPJ-UHFFFAOYSA-N -1 2 310.306 2.028 10 0 DEAELM CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC(OCC(=O)[O-])CC1 ZINC000088302911 185245051 /nfs/dbraw/zinc/24/50/51/185245051.db2.gz AJYNSYCPZSFCCI-VXGBXAGGSA-N -1 2 300.399 2.086 10 0 DEAELM O=C([O-])c1c(NCC(=O)Nc2ccccc2)cccc1C(=O)O ZINC000222226412 356274987 /nfs/dbraw/zinc/27/49/87/356274987.db2.gz USHBEFJPKSWVJL-UHFFFAOYSA-N -1 2 314.297 2.134 10 0 DEAELM O=c1[nH]c(Cl)c(F)c(=O)n1[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000306674475 356405099 /nfs/dbraw/zinc/40/50/99/356405099.db2.gz QKULWFDUTOEYOX-NSHDSACASA-N -1 2 323.755 2.188 10 0 DEAELM Cc1cc(CCNC(=O)c2cccc3[nH]nnc32)cc(C)c1O ZINC000188711930 333053155 /nfs/dbraw/zinc/05/31/55/333053155.db2.gz QEQXLNWDSWZYKU-UHFFFAOYSA-N -1 2 310.357 2.253 10 0 DEAELM CCC[C@H](CNC(=O)c1cc(F)c(F)c(O)c1F)C(=O)[O-] ZINC000087488189 185226471 /nfs/dbraw/zinc/22/64/71/185226471.db2.gz ILLORKYQOZDUFM-ZCFIWIBFSA-N -1 2 305.252 2.040 10 0 DEAELM O=C([O-])c1ccc2nc(NS(=O)(=O)c3cc[nH]c3)sc2c1 ZINC000087848530 185233619 /nfs/dbraw/zinc/23/36/19/185233619.db2.gz ACEJRTFOQBKQAT-UHFFFAOYSA-N -1 2 323.355 2.123 10 0 DEAELM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C=C(O)c1ccccc1 ZINC000027426323 354092036 /nfs/dbraw/zinc/09/20/36/354092036.db2.gz AZPJAFVRADYBMU-HNNXBMFYSA-N -1 2 311.337 2.072 10 0 DEAELM O=C([O-])[C@H](Cc1ccccc1)NC(=O)CC(=O)c1ccccc1 ZINC000027426323 354092039 /nfs/dbraw/zinc/09/20/39/354092039.db2.gz AZPJAFVRADYBMU-HNNXBMFYSA-N -1 2 311.337 2.072 10 0 DEAELM C[C@H](NC(=O)c1cccc2[nH]nnc21)c1ccc2c(c1)OCCO2 ZINC000182711389 539657648 /nfs/dbraw/zinc/65/76/48/539657648.db2.gz IHKJTTLRELDQJZ-JTQLQIEISA-N -1 2 324.340 2.220 10 0 DEAELM O=c1[nH]c(Cl)c(F)c(=O)n1[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000306674474 356405235 /nfs/dbraw/zinc/40/52/35/356405235.db2.gz QKULWFDUTOEYOX-LLVKDONJSA-N -1 2 323.755 2.188 10 0 DEAELM CC(C)(C)N(CC(=O)[O-])C(=O)c1cc(F)c(F)c(O)c1F ZINC000092447350 185319075 /nfs/dbraw/zinc/31/90/75/185319075.db2.gz YVOFZYOHGKFMBQ-UHFFFAOYSA-N -1 2 305.252 2.135 10 0 DEAELM O=C([O-])c1ccc(F)cc1NS(=O)(=O)c1ccccc1F ZINC000013313192 539328840 /nfs/dbraw/zinc/32/88/40/539328840.db2.gz NOPDLKWOLXRTMK-UHFFFAOYSA-N -1 2 313.281 2.464 10 0 DEAELM CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000193822653 282358243 /nfs/dbraw/zinc/35/82/43/282358243.db2.gz NYOGIHPGWZJZHH-SECBINFHSA-N -1 2 308.856 2.164 10 0 DEAELM O=C([O-])c1ccccc1NS(=O)(=O)c1cnc(Cl)s1 ZINC000040806464 183135871 /nfs/dbraw/zinc/13/58/71/183135871.db2.gz GPYMICOCPPKVGR-UHFFFAOYSA-N -1 2 318.763 2.296 10 0 DEAELM Cc1cc(S(=O)(=O)Nc2nccs2)cc(C(=O)[O-])c1F ZINC000158916499 197311500 /nfs/dbraw/zinc/31/15/00/197311500.db2.gz GKJKUAZWNBYXIG-UHFFFAOYSA-N -1 2 316.335 2.090 10 0 DEAELM C[C@H](CCCC(=O)[O-])NC(=O)c1cc(F)c(F)c(O)c1F ZINC000131560394 196180060 /nfs/dbraw/zinc/18/00/60/196180060.db2.gz IAGDUUHHLATYNG-ZCFIWIBFSA-N -1 2 305.252 2.183 10 0 DEAELM O=C([O-])c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000020332671 182208365 /nfs/dbraw/zinc/20/83/65/182208365.db2.gz CBFUJSMNMQXCJR-UHFFFAOYSA-N -1 2 318.763 2.296 10 0 DEAELM CCc1ccc(S(=O)(=O)Nc2ccnc(C(=O)[O-])c2)s1 ZINC000110966447 194375848 /nfs/dbraw/zinc/37/58/48/194375848.db2.gz MWYISUVLALJPSR-UHFFFAOYSA-N -1 2 312.372 2.205 10 0 DEAELM CCN(C(=O)c1cc(F)c(F)c(O)c1F)[C@@H](C)CC(=O)[O-] ZINC000061178604 184164816 /nfs/dbraw/zinc/16/48/16/184164816.db2.gz HIQPPCWMEYDLHK-LURJTMIESA-N -1 2 305.252 2.135 10 0 DEAELM Cc1ccc(S(=O)(=O)Nc2cc(N)ccc2C(=O)[O-])s1 ZINC000062831862 184255199 /nfs/dbraw/zinc/25/51/99/184255199.db2.gz WPLDXNRYKGVFGZ-UHFFFAOYSA-N -1 2 312.372 2.138 10 0 DEAELM C[C@@H](NC(=O)c1cccc2[nH]nnc21)c1ccc2c(c1)OCCO2 ZINC000182711412 539657735 /nfs/dbraw/zinc/65/77/35/539657735.db2.gz IHKJTTLRELDQJZ-SNVBAGLBSA-N -1 2 324.340 2.220 10 0 DEAELM CC[C@@H](NS(=O)(=O)c1sc(Cl)nc1C)c1[nH]cc[nH+]1 ZINC000139454083 186022527 /nfs/dbraw/zinc/02/25/27/186022527.db2.gz ZNXKRQOIQZASNV-SSDOTTSWSA-N -1 2 320.827 2.258 10 0 DEAELM O=[P@@]([O-])(O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1 ZINC000034553387 354161923 /nfs/dbraw/zinc/16/19/23/354161923.db2.gz LGUMAQYJWISXGI-UHFFFAOYSA-N -1 2 313.253 2.009 10 0 DEAELM O=[P@]([O-])(O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1 ZINC000034553387 354161924 /nfs/dbraw/zinc/16/19/24/354161924.db2.gz LGUMAQYJWISXGI-UHFFFAOYSA-N -1 2 313.253 2.009 10 0 DEAELM Cc1nc(NS(=O)(=O)c2ccsc2C(=O)[O-])sc1C ZINC000042317578 183252954 /nfs/dbraw/zinc/25/29/54/183252954.db2.gz OVJYOEJXYCSELR-UHFFFAOYSA-N -1 2 318.401 2.320 10 0 DEAELM Cc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)Nc1cnoc1 ZINC000127097155 539480383 /nfs/dbraw/zinc/48/03/83/539480383.db2.gz SEDPSIHBSAKOSS-UHFFFAOYSA-N -1 2 316.722 2.135 10 0 DEAELM Cc1ccc(F)c(S(=O)(=O)Nc2ccnc(C(=O)[O-])c2)c1 ZINC000110966225 194375018 /nfs/dbraw/zinc/37/50/18/194375018.db2.gz FQQOEJOXYCUMTB-UHFFFAOYSA-N -1 2 310.306 2.028 10 0 DEAELM C[N@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000248906753 145173557 /nfs/dbraw/zinc/17/35/57/145173557.db2.gz YODBFKDTYVYFGK-HZMBPMFUSA-N -1 2 310.344 2.227 10 0 DEAELM O=[P@@]([O-])(O)c1c[nH]c2ccc(Br)c(Cl)c21 ZINC000013541940 560219220 /nfs/dbraw/zinc/21/92/20/560219220.db2.gz LCMKIZCKYWDNNH-UHFFFAOYSA-N -1 2 310.471 2.387 10 0 in-vitro DEAELM O=[P@]([O-])(O)c1c[nH]c2ccc(Br)c(Cl)c21 ZINC000013541940 560219221 /nfs/dbraw/zinc/21/92/21/560219221.db2.gz LCMKIZCKYWDNNH-UHFFFAOYSA-N -1 2 310.471 2.387 10 0 in-vitro DEAELM O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000021507873 182275555 /nfs/dbraw/zinc/27/55/55/182275555.db2.gz OWMWSKZFVIHEIE-ZZXKWVIFSA-N -1 2 310.356 2.042 10 0 DEAELM CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2nc(CC)cc(=O)[nH]2)C1 ZINC000120177475 401981316 /nfs/dbraw/zinc/98/13/16/401981316.db2.gz SBRIHCAKBDGFLS-CQSZACIVSA-N -1 2 315.421 2.341 10 0 DEAELM CCc1cc(Nc2ccc(C(=O)[O-])cc2)[nH]c(=N[N+](=O)[O-])n1 ZINC000073683472 191342108 /nfs/dbraw/zinc/34/21/08/191342108.db2.gz OGBGXAUSACEEBA-UHFFFAOYSA-N -1 2 303.278 2.084 10 0 DEAELM O=C([O-])CCS(=O)(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000019996026 182175563 /nfs/dbraw/zinc/17/55/63/182175563.db2.gz XVZRSUITEXDPSB-UHFFFAOYSA-N -1 2 320.779 2.166 10 0 DEAELM CC[C@@H](C)[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)[O-] ZINC000021816180 182292907 /nfs/dbraw/zinc/29/29/07/182292907.db2.gz DOGWWFMPYVSAOZ-FWOIEVBISA-N -1 2 305.252 2.039 10 0 DEAELM CC(C)[C@H](C)CC(=O)N1CCC([C@@H]2OCC[C@@H]2C(=O)[O-])CC1 ZINC000263271575 280196608 /nfs/dbraw/zinc/19/66/08/280196608.db2.gz XOSOWZCOYZMQJC-INWMFGNUSA-N -1 2 311.422 2.397 10 0 DEAELM Cc1cc(S(=O)(=O)Nn2c(C)ccc2C)sc1C(=O)[O-] ZINC000091783237 193107897 /nfs/dbraw/zinc/10/78/97/193107897.db2.gz AMXIVUBRDCDSFZ-UHFFFAOYSA-N -1 2 314.388 2.105 10 0 DEAELM C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184406170 402841460 /nfs/dbraw/zinc/84/14/60/402841460.db2.gz NJWHHGSWAVVXRK-MWLCHTKSSA-N -1 2 312.772 2.493 10 0 DEAELM CCC[C@@H](CCNS(=O)(=O)C(F)(F)F)CCC(=O)[O-] ZINC000079230051 185162063 /nfs/dbraw/zinc/16/20/63/185162063.db2.gz JNBBMEJONCDSLN-MRVPVSSYSA-N -1 2 305.318 2.097 10 0 DEAELM O=C([O-])c1ccc(NS(=O)(=O)c2cnc(Cl)s2)cc1 ZINC000047846484 190676009 /nfs/dbraw/zinc/67/60/09/190676009.db2.gz USABZNMYUHIYCW-UHFFFAOYSA-N -1 2 318.763 2.296 10 0 DEAELM O=C([O-])c1sccc1NS(=O)(=O)c1c[nH]c2ncccc12 ZINC000040503856 183084810 /nfs/dbraw/zinc/08/48/10/183084810.db2.gz MLZQHCSELZWPBZ-UHFFFAOYSA-N -1 2 323.355 2.123 10 0 DEAELM Cc1n[nH]c(NC(=O)c2c(C)onc2-c2ccc(F)cc2)n1 ZINC000728703243 639290318 /nfs/dbraw/zinc/29/03/18/639290318.db2.gz OYJXFNSGYAHDJJ-UHFFFAOYSA-N -1 2 301.281 2.468 10 0 DEAELM C[C@@H](Sc1nc(CC(=O)[O-])cs1)C(=O)NC1CCCC1 ZINC000013415632 181848814 /nfs/dbraw/zinc/84/88/14/181848814.db2.gz UPWLTRMJTFXLFU-MRVPVSSYSA-N -1 2 314.432 2.310 10 0 DEAELM CC(C)Cc1c(C(=O)[O-])nnn1CCCOCC(F)(F)F ZINC000159715484 186137435 /nfs/dbraw/zinc/13/74/35/186137435.db2.gz OPFCTRJFBRCAKC-UHFFFAOYSA-N -1 2 309.288 2.144 10 0 DEAELM Cc1noc(C)c1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000016147572 401818950 /nfs/dbraw/zinc/81/89/50/401818950.db2.gz XDLVCHRHEZHNMB-UHFFFAOYSA-N -1 2 310.331 2.099 10 0 DEAELM CCC[C@H](CCNS(=O)(=O)C(F)(F)F)CCC(=O)[O-] ZINC000079230046 185162000 /nfs/dbraw/zinc/16/20/00/185162000.db2.gz JNBBMEJONCDSLN-QMMMGPOBSA-N -1 2 305.318 2.097 10 0 DEAELM O=C([O-])c1nn(-c2ccc(F)c(Br)c2)cc1O ZINC000164249683 186153242 /nfs/dbraw/zinc/15/32/42/186153242.db2.gz PFTOCTQOUZYFCV-UHFFFAOYSA-N -1 2 301.071 2.178 10 0 DEAELM COC(=O)c1cccc2[n-]c(O)c(C(=O)c3ccccc3)c(=O)c21 ZINC000033610231 401891895 /nfs/dbraw/zinc/89/18/95/401891895.db2.gz ITMGAICGEHVDES-UHFFFAOYSA-N -1 2 323.304 2.251 10 0 DEAELM C[C@H](Sc1nc(CC(=O)[O-])cs1)C(=O)NC1CCCC1 ZINC000013415635 181848707 /nfs/dbraw/zinc/84/87/07/181848707.db2.gz UPWLTRMJTFXLFU-QMMMGPOBSA-N -1 2 314.432 2.310 10 0 DEAELM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C)cc(C)n1 ZINC000156921693 197149853 /nfs/dbraw/zinc/14/98/53/197149853.db2.gz FBUOMUXKOCLSNN-UHFFFAOYSA-N -1 2 310.331 2.099 10 0 DEAELM C[C@@H](CCCC(=O)[O-])NC(=O)c1cc(F)c(F)c(O)c1F ZINC000131560191 196180508 /nfs/dbraw/zinc/18/05/08/196180508.db2.gz IAGDUUHHLATYNG-LURJTMIESA-N -1 2 305.252 2.183 10 0 DEAELM O=C([O-])c1cccc(NS(=O)(=O)c2cnccc2Cl)c1 ZINC000083668099 192378041 /nfs/dbraw/zinc/37/80/41/192378041.db2.gz YIWGTTNKQKBFRK-UHFFFAOYSA-N -1 2 312.734 2.234 10 0 DEAELM Cc1cc(Br)cc2c1NC(=O)[C@H]2[C@@H](F)C(=O)[O-] ZINC000159715423 186137462 /nfs/dbraw/zinc/13/74/62/186137462.db2.gz SHYSPFSBJODDJN-HTQZYQBOSA-N -1 2 302.099 2.216 10 0 DEAELM Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])n1 ZINC000110935301 194371458 /nfs/dbraw/zinc/37/14/58/194371458.db2.gz VQHQZNLNFKNQER-UHFFFAOYSA-N -1 2 310.306 2.028 10 0 DEAELM Cc1cc(S(=O)(=O)Nc2ncccc2C(=O)[O-])c(C)s1 ZINC000110992185 194378735 /nfs/dbraw/zinc/37/87/35/194378735.db2.gz GEMZTTMKATWSQY-UHFFFAOYSA-N -1 2 312.372 2.259 10 0 DEAELM CCc1cc(=O)[nH]c(C[N@H+]2C[C@H](O)C[C@@H]2c2ccc(F)cc2)n1 ZINC000225516426 402319895 /nfs/dbraw/zinc/31/98/95/402319895.db2.gz XLZBOQURGDPVPD-HUUCEWRRSA-N -1 2 317.364 2.192 10 0 DEAELM O=C([O-])C1=NN(c2ccc(Br)c(F)c2)CC1=O ZINC000088084766 185239032 /nfs/dbraw/zinc/23/90/32/185239032.db2.gz PRXGMVWPHZPRIC-UHFFFAOYSA-N -1 2 301.071 2.178 10 0 DEAELM CCc1cc(=O)[nH]c(C[N@H+]2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)n1 ZINC000225516463 402319886 /nfs/dbraw/zinc/31/98/86/402319886.db2.gz XLZBOQURGDPVPD-LSDHHAIUSA-N -1 2 317.364 2.192 10 0 DEAELM CC(C)(C)[C@@H](CCNS(=O)(=O)C(F)(F)F)CCC(=O)[O-] ZINC000079285677 185163166 /nfs/dbraw/zinc/16/31/66/185163166.db2.gz WZNJVSJNVCIBEX-MRVPVSSYSA-N -1 2 319.345 2.343 10 0 DEAELM Cc1nsc(NS(=O)(=O)c2ccccc2C)c1C(=O)[O-] ZINC000088715253 185262833 /nfs/dbraw/zinc/26/28/33/185262833.db2.gz CHVFCNOKKZLAON-UHFFFAOYSA-N -1 2 312.372 2.259 10 0 DEAELM CO[C@@H](C)c1nsc(NC[C@H](CC(=O)[O-])CC(C)C)n1 ZINC000380177187 540122078 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