smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nn2Cc2ccccc2)cc1 ZINC000032610518 206090892 /nfs/dbraw/zinc/09/08/92/206090892.db2.gz HSYBZRYYYHUGID-UHFFFAOYSA-N 0 2 384.461 2.999 10 0 GFAELN O=C(CCc1nnc(-c2ccc(F)cc2)[nH]c1=O)N1CCc2ccccc2C1 ZINC000034767771 570333638 /nfs/dbraw/zinc/33/36/38/570333638.db2.gz MCLFXWOZAGYRLB-UHFFFAOYSA-N 0 2 378.407 2.901 10 0 GFAELN CC(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nnc(NS(C)(=O)=O)s2)cc1 ZINC000151279023 551410496 /nfs/dbraw/zinc/41/04/96/551410496.db2.gz RQEKOIOANZHELH-OLZOCXBDSA-N 0 2 380.495 2.775 10 0 GFAELN CN(C)c1cc(NC(=O)NC2CCC(C(=O)[O-])CC2)[nH+]cc1Br ZINC000263051588 553181499 /nfs/dbraw/zinc/18/14/99/553181499.db2.gz DLSOPFATAGWTIH-UHFFFAOYSA-N 0 2 385.262 2.675 10 0 GFAELN C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)[C@@H]1CCCO1 ZINC000052431305 551164276 /nfs/dbraw/zinc/16/42/76/551164276.db2.gz GUIUEGWSELEOBH-WFASDCNBSA-N 0 2 380.491 2.846 10 0 GFAELN CCOc1ccccc1NS(=O)(=O)c1cc2c(cc1Cl)n(C)c(=O)n2C ZINC000064976629 206106606 /nfs/dbraw/zinc/10/66/06/206106606.db2.gz GIURBEGFJGPFBZ-UHFFFAOYSA-N 0 2 395.868 2.730 10 0 GFAELN Cn1cc(CN2CCCN(C(=O)c3c(O)cc(Cl)cc3Cl)CC2)cn1 ZINC000175222879 552118423 /nfs/dbraw/zinc/11/84/23/552118423.db2.gz CEDFGRZCDCMFFB-UHFFFAOYSA-N 0 2 383.279 2.781 10 0 GFAELN Cn1cc(C[N@@H+]2CCCN(C(=O)c3c([O-])cc(Cl)cc3Cl)CC2)cn1 ZINC000175222879 552118425 /nfs/dbraw/zinc/11/84/25/552118425.db2.gz CEDFGRZCDCMFFB-UHFFFAOYSA-N 0 2 383.279 2.781 10 0 GFAELN Cn1cc(C[N@H+]2CCCN(C(=O)c3c([O-])cc(Cl)cc3Cl)CC2)cn1 ZINC000175222879 552118426 /nfs/dbraw/zinc/11/84/26/552118426.db2.gz CEDFGRZCDCMFFB-UHFFFAOYSA-N 0 2 383.279 2.781 10 0 GFAELN Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2O)cc1S(N)(=O)=O ZINC000180333455 552223153 /nfs/dbraw/zinc/22/31/53/552223153.db2.gz CEGHOBTZLZGKBF-UHFFFAOYSA-N 0 2 375.233 2.907 10 0 GFAELN Cc1c(Br)cccc1CC(=O)N1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000329670247 655387723 /nfs/dbraw/zinc/38/77/23/655387723.db2.gz MSYAYWVHHGEHIN-ZDUSSCGKSA-N 0 2 379.258 2.878 10 0 GFAELN COc1ccc(CNC(=O)CC2SC(NC3CCCCC3)=NC2=O)cc1 ZINC000017084672 207084832 /nfs/dbraw/zinc/08/48/32/207084832.db2.gz VZQNWPCTZYSUSN-MRXNPFEDSA-N 0 2 375.494 2.622 10 0 GFAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCOc1ccccc1OC)c2=O ZINC000059346608 522184348 /nfs/dbraw/zinc/18/43/48/522184348.db2.gz FYNNWZHAHRVAEH-UHFFFAOYSA-N 0 2 386.429 2.933 10 0 GFAELN CN(C[C@@H]1CC(=O)N(C(C)(C)C)C1)C(=O)c1c[nH]c2cc(Cl)ccc2c1=O ZINC000020109554 207177641 /nfs/dbraw/zinc/17/76/41/207177641.db2.gz HRAYXIFSKINPEW-LBPRGKRZSA-N 0 2 389.883 2.901 10 0 GFAELN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2nnc(NS(C)(=O)=O)s2)cc1 ZINC000151279093 551410292 /nfs/dbraw/zinc/41/02/92/551410292.db2.gz RQEKOIOANZHELH-QWHCGFSZSA-N 0 2 380.495 2.775 10 0 GFAELN COc1cccc(-c2cccc(C(=O)N3CCc4[nH]c[nH+]c4[C@H]3C(=O)[O-])c2)c1 ZINC000096131436 208267416 /nfs/dbraw/zinc/26/74/16/208267416.db2.gz PDEWLAOEHLLJLZ-IBGZPJMESA-N 0 2 377.400 2.910 10 0 GFAELN CCCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2=O)[nH]1 ZINC000015942118 207069164 /nfs/dbraw/zinc/06/91/64/207069164.db2.gz ZMTJVMJDJSWXAB-UHFFFAOYSA-N 0 2 381.845 2.545 10 0 GFAELN CC1(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3nnc(C4CC4)s3)cc21 ZINC000223671758 655422333 /nfs/dbraw/zinc/42/23/33/655422333.db2.gz WLALOXBISRXALL-UHFFFAOYSA-N 0 2 378.479 2.836 10 0 GFAELN COc1ccccc1-n1c2c(cc3c(=O)[nH]c(=O)nc1-3)c(C)nn2-c1ccccc1 ZINC000041076625 209093222 /nfs/dbraw/zinc/09/32/22/209093222.db2.gz UCSVLPSPXNGJDV-UHFFFAOYSA-N 0 2 399.410 2.682 10 0 GFAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1ccc(Br)cc1Cl)C1CC1 ZINC000263373747 553187111 /nfs/dbraw/zinc/18/71/11/553187111.db2.gz ZLPLCCWXHDAKDN-MRVPVSSYSA-N 0 2 375.650 2.979 10 0 GFAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1ccc(Br)cc1Cl)C1CC1 ZINC000263373747 553187113 /nfs/dbraw/zinc/18/71/13/553187113.db2.gz ZLPLCCWXHDAKDN-MRVPVSSYSA-N 0 2 375.650 2.979 10 0 GFAELN O=c1[nH]c(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c(=O)n1C1CCCCC1 ZINC000101762137 570832959 /nfs/dbraw/zinc/83/29/59/570832959.db2.gz VTGFSIQWIJSRQV-AWEZNQCLSA-N 0 2 388.855 2.840 10 0 GFAELN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@H](c2ccc(Cl)cc2)C1 ZINC000101762137 570832961 /nfs/dbraw/zinc/83/29/61/570832961.db2.gz VTGFSIQWIJSRQV-AWEZNQCLSA-N 0 2 388.855 2.840 10 0 GFAELN CCCc1nnc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)s1 ZINC000223672053 655422313 /nfs/dbraw/zinc/42/23/13/655422313.db2.gz IQOOKFKGNYNUSW-UHFFFAOYSA-N 0 2 380.495 2.911 10 0 GFAELN CN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000224343904 553057475 /nfs/dbraw/zinc/05/74/75/553057475.db2.gz UDKVYBMVPIQQEU-UHFFFAOYSA-N 0 2 381.889 2.597 10 0 GFAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)Nc1c(F)cc(F)cc1Br)C1CC1 ZINC000263214176 553184289 /nfs/dbraw/zinc/18/42/89/553184289.db2.gz ZOFUIZUDZSLHQG-ZETCQYMHSA-N 0 2 377.185 2.603 10 0 GFAELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)Nc1c(F)cc(F)cc1Br)C1CC1 ZINC000263214176 553184291 /nfs/dbraw/zinc/18/42/91/553184291.db2.gz ZOFUIZUDZSLHQG-ZETCQYMHSA-N 0 2 377.185 2.603 10 0 GFAELN O=c1[nH]c(O)c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c(=O)n1C1CCCCC1 ZINC000101762141 570832997 /nfs/dbraw/zinc/83/29/97/570832997.db2.gz VTGFSIQWIJSRQV-CQSZACIVSA-N 0 2 388.855 2.840 10 0 GFAELN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@@H](c2ccc(Cl)cc2)C1 ZINC000101762141 570832999 /nfs/dbraw/zinc/83/29/99/570832999.db2.gz VTGFSIQWIJSRQV-CQSZACIVSA-N 0 2 388.855 2.840 10 0 GFAELN CC(C)(C)OC(=O)N1CCC[C@H](CS(=O)(=O)c2nc3ccccc3[nH]2)C1 ZINC000095085524 211219065 /nfs/dbraw/zinc/21/90/65/211219065.db2.gz JQKJAUUQQNFFIB-ZDUSSCGKSA-N 0 2 379.482 2.984 10 0 GFAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1c(F)cc(F)cc1Br)C1CC1 ZINC000263214173 553184567 /nfs/dbraw/zinc/18/45/67/553184567.db2.gz ZOFUIZUDZSLHQG-SSDOTTSWSA-N 0 2 377.185 2.603 10 0 GFAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1c(F)cc(F)cc1Br)C1CC1 ZINC000263214173 553184568 /nfs/dbraw/zinc/18/45/68/553184568.db2.gz ZOFUIZUDZSLHQG-SSDOTTSWSA-N 0 2 377.185 2.603 10 0 GFAELN COc1cc(Br)c(C[NH2+][C@@H]2CCC[C@H]2[C@H]2COCC[NH2+]2)cc1OC ZINC000261912112 553162381 /nfs/dbraw/zinc/16/23/81/553162381.db2.gz JDHCDNBAQQHOFC-FVQBIDKESA-N 0 2 399.329 2.713 10 0 GFAELN CC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2nc3ccccc3[nH]2)C1 ZINC000095085525 211218843 /nfs/dbraw/zinc/21/88/43/211218843.db2.gz JQKJAUUQQNFFIB-CYBMUJFWSA-N 0 2 379.482 2.984 10 0 GFAELN Cc1cc(O)c(C2=Nc3ncnn3[C@H](c3ccc(OC(F)F)cc3)C2)c(=O)o1 ZINC000227173334 570462411 /nfs/dbraw/zinc/46/24/11/570462411.db2.gz XJXOSYSZHONSFB-ZDUSSCGKSA-N 0 2 388.330 2.961 10 0 GFAELN Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](Cc1ccccc1)C(F)(F)F ZINC000121987943 654727050 /nfs/dbraw/zinc/72/70/50/654727050.db2.gz OOSRWVYPYKARPP-NSHDSACASA-N 0 2 381.807 2.834 10 0 GFAELN COc1ccc(CNC(=O)CC2SC(NC3CCCCC3)=NC2=O)cc1 ZINC000017084671 210204488 /nfs/dbraw/zinc/20/44/88/210204488.db2.gz VZQNWPCTZYSUSN-INIZCTEOSA-N 0 2 375.494 2.622 10 0 GFAELN O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1O ZINC000175406651 552121231 /nfs/dbraw/zinc/12/12/31/552121231.db2.gz MAEOJUFBXQUFBW-MRVPVSSYSA-N 0 2 390.248 2.507 10 0 GFAELN O=C([O-])[C@@H]1C[N@@H+]([C@H]2CCN(c3ccccc3Cl)C2=O)C[C@H]1C(F)(F)F ZINC000262911815 553178414 /nfs/dbraw/zinc/17/84/14/553178414.db2.gz FUZPBJCZDCADPK-BREBYQMCSA-N 0 2 376.762 2.640 10 0 GFAELN O=C([O-])[C@@H]1C[N@H+]([C@H]2CCN(c3ccccc3Cl)C2=O)C[C@H]1C(F)(F)F ZINC000262911815 553178417 /nfs/dbraw/zinc/17/84/17/553178417.db2.gz FUZPBJCZDCADPK-BREBYQMCSA-N 0 2 376.762 2.640 10 0 GFAELN CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2nc3ccccc3[nH]2)CC1 ZINC000095084239 222330882 /nfs/dbraw/zinc/33/08/82/222330882.db2.gz MZESRLGJYHCSJF-UHFFFAOYSA-N 0 2 379.482 2.984 10 0 GFAELN C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)[C@H]1CCCO1 ZINC000052431311 551164324 /nfs/dbraw/zinc/16/43/24/551164324.db2.gz GUIUEGWSELEOBH-IUODEOHRSA-N 0 2 380.491 2.846 10 0 GFAELN O=C(c1cc(Cl)cc(Br)c1O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000176301930 552138381 /nfs/dbraw/zinc/13/83/81/552138381.db2.gz BODRHBIHHOGZQQ-SNVBAGLBSA-N 0 2 399.676 2.952 10 0 GFAELN COCc1nnc([C@H]2CCCCN2S(=O)(=O)c2sccc2Cl)[nH]1 ZINC000573912642 564659917 /nfs/dbraw/zinc/65/99/17/564659917.db2.gz ZPLNXIQDTKXHRA-SNVBAGLBSA-N 0 2 376.891 2.582 10 0 GFAELN O=C(c1cc(Cl)cc(Br)c1O)N1CCC[C@H](n2cncn2)C1 ZINC000176289730 552137955 /nfs/dbraw/zinc/13/79/55/552137955.db2.gz TWMXEOKAGPKHJN-JTQLQIEISA-N 0 2 385.649 2.877 10 0 GFAELN CSc1ccccc1NC(=O)[C@@H](C)[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263076557 553182000 /nfs/dbraw/zinc/18/20/00/553182000.db2.gz XCWYRTZWXDFDRN-GMTAPVOTSA-N 0 2 376.400 2.930 10 0 GFAELN CSc1ccccc1NC(=O)[C@@H](C)[N@H+]1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263076557 553182002 /nfs/dbraw/zinc/18/20/02/553182002.db2.gz XCWYRTZWXDFDRN-GMTAPVOTSA-N 0 2 376.400 2.930 10 0 GFAELN COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2CO ZINC000028862509 221685618 /nfs/dbraw/zinc/68/56/18/221685618.db2.gz DPDJZJNYBSGDHT-PGLKTIABSA-N 0 2 386.400 2.805 10 0 GFAELN COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)ccc1O ZINC000005999142 212148571 /nfs/dbraw/zinc/14/85/71/212148571.db2.gz DEQJJTUOVGHXHW-UHFFFAOYSA-N 0 2 390.344 2.611 10 0 GFAELN O=C(c1cc(Br)cc(Cl)c1O)N1CCC[C@H](Cn2cncn2)C1 ZINC000174350970 552103062 /nfs/dbraw/zinc/10/30/62/552103062.db2.gz YHFWAUJYEJETGA-JTQLQIEISA-N 0 2 399.676 2.952 10 0 GFAELN Cn1cnn(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3O)cc2)c1=O ZINC000181271547 552251639 /nfs/dbraw/zinc/25/16/39/552251639.db2.gz OPSZLQGLATUSDN-UHFFFAOYSA-N 0 2 379.203 2.836 10 0 GFAELN Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H](Cc1ccccc1)C(F)(F)F ZINC000121988151 654727111 /nfs/dbraw/zinc/72/71/11/654727111.db2.gz OOSRWVYPYKARPP-LLVKDONJSA-N 0 2 381.807 2.834 10 0 GFAELN CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2nnc(NS(C)(=O)=O)s2)cc1 ZINC000151278965 551410414 /nfs/dbraw/zinc/41/04/14/551410414.db2.gz RQEKOIOANZHELH-STQMWFEESA-N 0 2 380.495 2.775 10 0 GFAELN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000224345611 136206793 /nfs/dbraw/zinc/20/67/93/136206793.db2.gz KOAFMDHOZZMGHJ-UHFFFAOYSA-N 0 2 395.916 2.987 10 0 GFAELN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1cc(Br)cc(Cl)c1O ZINC000176288522 552137832 /nfs/dbraw/zinc/13/78/32/552137832.db2.gz ZAIBDEPNWVCTAB-NSHDSACASA-N 0 2 385.649 2.973 10 0 GFAELN COc1cc(Br)c(C[NH2+][C@@H]2CCC[C@@H]2[C@@H]2COCC[NH2+]2)cc1OC ZINC000261912115 553162157 /nfs/dbraw/zinc/16/21/57/553162157.db2.gz JDHCDNBAQQHOFC-IMJJTQAJSA-N 0 2 399.329 2.713 10 0 GFAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000179532190 552195756 /nfs/dbraw/zinc/19/57/56/552195756.db2.gz CNNQRELEHFJJRW-ZDUSSCGKSA-N 0 2 387.263 2.553 10 0 GFAELN O=C([O-])[C@@H]1C[N@@H+]([C@@H]2CCN(c3ccccc3Cl)C2=O)C[C@H]1C(F)(F)F ZINC000262911820 553178406 /nfs/dbraw/zinc/17/84/06/553178406.db2.gz FUZPBJCZDCADPK-GIPNMCIBSA-N 0 2 376.762 2.640 10 0 GFAELN O=C([O-])[C@@H]1C[N@H+]([C@@H]2CCN(c3ccccc3Cl)C2=O)C[C@H]1C(F)(F)F ZINC000262911820 553178409 /nfs/dbraw/zinc/17/84/09/553178409.db2.gz FUZPBJCZDCADPK-GIPNMCIBSA-N 0 2 376.762 2.640 10 0 GFAELN Cc1nc(NS(=O)(=O)c2cccc(OC(F)F)c2)sc1C(=O)N(C)C ZINC000222715859 655422197 /nfs/dbraw/zinc/42/21/97/655422197.db2.gz OTMYJMBXELKJEQ-UHFFFAOYSA-N 0 2 391.421 2.556 10 0 GFAELN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000055612121 206210127 /nfs/dbraw/zinc/21/01/27/206210127.db2.gz PTNSYSNPBKOKSI-UHFFFAOYSA-N 0 2 375.233 2.902 10 0 GFAELN O=C([O-])c1ccc(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)[nH+]c1 ZINC000095354809 136177914 /nfs/dbraw/zinc/17/79/14/136177914.db2.gz WCLAVCXSVOGISS-UHFFFAOYSA-N 0 2 394.475 2.627 10 0 GFAELN O=C(N[C@@H]1CCCC[C@@H]1O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000130614074 551367295 /nfs/dbraw/zinc/36/72/95/551367295.db2.gz GUQUGSJNKBXFMY-CABCVRRESA-N 0 2 380.491 2.582 10 0 GFAELN O=C([O-])[C@@H]1C[N@H+](Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C[C@H]1C(F)(F)F ZINC000262908954 553178169 /nfs/dbraw/zinc/17/81/69/553178169.db2.gz FKZFWENLXWYQTQ-NXEZZACHSA-N 0 2 375.734 2.684 10 0 GFAELN O=C([O-])[C@@H]1C[N@@H+](Cc2nc3ccc(Cl)cc3c(=O)[nH]2)C[C@H]1C(F)(F)F ZINC000262908954 553178171 /nfs/dbraw/zinc/17/81/71/553178171.db2.gz FKZFWENLXWYQTQ-NXEZZACHSA-N 0 2 375.734 2.684 10 0 GFAELN CC(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2nnc(NS(C)(=O)=O)s2)cc1 ZINC000151279154 551410464 /nfs/dbraw/zinc/41/04/64/551410464.db2.gz RQEKOIOANZHELH-CHWSQXEVSA-N 0 2 380.495 2.775 10 0 GFAELN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 ZINC000262632235 553173387 /nfs/dbraw/zinc/17/33/87/553173387.db2.gz HFXDDNPVJZBOBU-SSDOTTSWSA-N 0 2 383.164 2.811 10 0 GFAELN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 ZINC000262632235 553173388 /nfs/dbraw/zinc/17/33/88/553173388.db2.gz HFXDDNPVJZBOBU-SSDOTTSWSA-N 0 2 383.164 2.811 10 0 GFAELN O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(Cl)c(Cl)c1[O-] ZINC000171673902 551660707 /nfs/dbraw/zinc/66/07/07/551660707.db2.gz SAPAANVZCPURNY-UHFFFAOYSA-N 0 2 382.247 2.861 10 0 GFAELN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1cc(Cl)cc(Br)c1O ZINC000176320858 552138384 /nfs/dbraw/zinc/13/83/84/552138384.db2.gz COWUPAVBYQBERC-LLVKDONJSA-N 0 2 385.649 2.973 10 0 GFAELN O=C(NC1CN(C(=O)c2cc(Br)cc(Cl)c2O)C1)C1CCC1 ZINC000188535939 552447111 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