smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1S(=O)(=O)[N-]c1ccc([O-])c(F)c1F ZINC001193599301 923832589 /nfs/dbraw/zinc/83/25/89/923832589.db2.gz XNDRHDXQRIQNLB-UHFFFAOYSA-N -2 0 289.263 1.205 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)c1ncc[nH]1 ZINC001190722211 922155684 /nfs/dbraw/zinc/15/56/84/922155684.db2.gz SPHADTVXWXUANH-UHFFFAOYSA-N -2 0 275.236 1.194 20 10 CDCDRL Cn1ccnc1S(=O)(=O)[N-]c1cc(F)c([O-])cc1F ZINC001193598287 923830228 /nfs/dbraw/zinc/83/02/28/923830228.db2.gz OPOGYWVWRZUSKE-UHFFFAOYSA-N -2 0 289.263 1.205 20 10 CDCDRL Cn1cnc(S(=O)(=O)[N-]c2ccc(O)cc2F)c1 ZINC000085203917 685026359 /nfs/dbraw/zinc/02/63/59/685026359.db2.gz RYWKVLBHDYGRMV-UHFFFAOYSA-N -2 0 271.273 1.066 20 10 CDCDRL O=C([O-])C(F)(F)CNCc1cc(F)cc(F)c1[O-] ZINC001350653287 966726585 /nfs/dbraw/zinc/72/65/85/966726585.db2.gz MQFPNRKBNMQWIY-UHFFFAOYSA-N -2 0 267.178 1.480 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)c1ccccn1 ZINC001259288204 945546381 /nfs/dbraw/zinc/54/63/81/945546381.db2.gz DJXNAAFKSSMJTK-UHFFFAOYSA-N -2 0 286.259 1.866 20 10 CDCDRL Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000080357623 600678681 /nfs/dbraw/zinc/67/86/81/600678681.db2.gz PWHQHCYWHIURFP-UHFFFAOYSA-N -2 0 297.288 1.793 20 10 CDCDRL C[C@@H]1C[C@H](C(=O)NCc2c(O)cccc2F)O[C@H]1C(=O)[O-] ZINC001607442795 1164182817 /nfs/dbraw/zinc/18/28/17/1164182817.db2.gz RFIIXKIGWDKJHL-NZXMKCKXSA-N -2 0 297.282 1.026 20 10 CDCDRL O=S(=O)(Nc1ccc(O)c(F)c1F)c1ccncc1 ZINC001190889922 922279850 /nfs/dbraw/zinc/27/98/50/922279850.db2.gz UEROSAISJRBCGZ-UHFFFAOYSA-N -2 0 286.259 1.866 20 10 CDCDRL O=C([O-])[C@@H]1C[C@@H](O)CN1Cc1cc(Cl)c(F)cc1[O-] ZINC001601770787 1174997405 /nfs/dbraw/zinc/99/74/05/1174997405.db2.gz BRXXYVUEUFJKTM-XCBNKYQSSA-N -2 0 289.690 1.205 20 10 CDCDRL O=C([O-])CCNC(=O)NCc1cccc(Cl)c1O ZINC001341368249 963384325 /nfs/dbraw/zinc/38/43/25/963384325.db2.gz KSUNBHSZBGZTKE-UHFFFAOYSA-N -2 0 272.688 1.320 20 10 CDCDRL O=C([O-])c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)[nH]1 ZINC000833358885 601332302 /nfs/dbraw/zinc/33/23/02/601332302.db2.gz ZOGBETJVKKSISZ-DHZHZOJOSA-N -2 0 297.270 1.174 20 10 CDCDRL O=C([O-])[C@H]1C[C@@H](O)CN1Cc1cc(Cl)c(F)cc1[O-] ZINC001601770785 1174996853 /nfs/dbraw/zinc/99/68/53/1174996853.db2.gz BRXXYVUEUFJKTM-GMSGAONNSA-N -2 0 289.690 1.205 20 10 CDCDRL O=C([O-])[C@H]1CC12CCN(C(=O)c1cccc(O)c1O)CC2 ZINC000405395822 973866839 /nfs/dbraw/zinc/86/68/39/973866839.db2.gz NENAPIQIRRWGOO-SNVBAGLBSA-N -2 0 291.303 1.425 20 10 CDCDRL O=S(=O)([N-]c1ccc([O-])c(F)c1F)c1c[nH]cn1 ZINC001187756318 920649650 /nfs/dbraw/zinc/64/96/50/920649650.db2.gz YHRJTMGTEDEIOF-UHFFFAOYSA-N -2 0 275.236 1.194 20 10 CDCDRL CN(CCC(=O)[O-])c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC001598470262 992015558 /nfs/dbraw/zinc/01/55/58/992015558.db2.gz VQEGQEXWBNVQBA-HWKANZROSA-N -2 0 294.263 1.604 20 10 CDCDRL O=C([O-])CCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2 ZINC001608705485 1164612630 /nfs/dbraw/zinc/61/26/30/1164612630.db2.gz NAVKMHZFLWXGRU-UHFFFAOYSA-N -2 0 283.305 1.738 20 10 CDCDRL O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc(O)cc1 ZINC001198730901 925504505 /nfs/dbraw/zinc/50/45/05/925504505.db2.gz ZGPFGPCQFZOJIN-UHFFFAOYSA-N -2 0 293.300 1.891 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)C(F)(F)F ZINC001252352885 951206090 /nfs/dbraw/zinc/20/60/90/951206090.db2.gz KPWXFJZCQSUAEI-UHFFFAOYSA-N -2 0 277.170 1.932 20 10 CDCDRL O=C([O-])C[C@@H]1COCCN1Cc1cccc(Cl)c1[O-] ZINC001610764862 1165434549 /nfs/dbraw/zinc/43/45/49/1165434549.db2.gz MJTZUSQDUWPEOO-SNVBAGLBSA-N -2 0 285.727 1.721 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)C(F)F ZINC001259957922 936022842 /nfs/dbraw/zinc/02/28/42/936022842.db2.gz JPSDYGXRZXTDJQ-UHFFFAOYSA-N -2 0 259.180 1.635 20 10 CDCDRL O=C([O-])[C@]1(F)CCN(Cc2cc(F)cc(F)c2[O-])C1 ZINC001601717156 1174964314 /nfs/dbraw/zinc/96/43/14/1174964314.db2.gz QTPLUJZWXRNANG-LBPRGKRZSA-N -2 0 275.226 1.669 20 10 CDCDRL O=S(=O)(CC(F)(F)F)[N-]c1cc(F)c([O-])c(F)c1 ZINC001253183324 951785513 /nfs/dbraw/zinc/78/55/13/951785513.db2.gz FXBWOYOWGPVCSW-UHFFFAOYSA-N -2 0 291.197 1.974 20 10 CDCDRL O=C([O-])[C@H](CF)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC001608534428 1164536475 /nfs/dbraw/zinc/53/64/75/1164536475.db2.gz SCFSZCQPDSVVLX-ZETCQYMHSA-N -2 0 265.643 1.697 20 10 CDCDRL O=S(=O)([N-]c1ccc([O-])c(F)c1F)C(F)F ZINC001259957420 945746409 /nfs/dbraw/zinc/74/64/09/945746409.db2.gz QRNGMIICBAPTFB-UHFFFAOYSA-N -2 0 259.180 1.635 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])cc1F)C(F)(F)F ZINC001252354800 951209225 /nfs/dbraw/zinc/20/92/25/951209225.db2.gz AYQWJAHAHYXDGD-UHFFFAOYSA-N -2 0 277.170 1.932 20 10 CDCDRL CCOC(=O)CS(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000085204624 924276992 /nfs/dbraw/zinc/27/69/92/924276992.db2.gz ALKIEYAFVDSROI-UHFFFAOYSA-N -2 0 293.728 1.350 20 10 CDCDRL O=C([O-])[C@]1(O)CC[N@H+](Cc2c([O-])ccc(Cl)c2F)C1 ZINC001601722760 1174967787 /nfs/dbraw/zinc/96/77/87/1174967787.db2.gz UYKDNOWYAZKIGI-LBPRGKRZSA-N -2 0 289.690 1.206 20 10 CDCDRL O=C([O-])[C@]1(F)CCN(Cc2ccc(F)c(F)c2[O-])C1 ZINC001601717026 1174964616 /nfs/dbraw/zinc/96/46/16/1174964616.db2.gz MROAGHSVUGUUTR-LBPRGKRZSA-N -2 0 275.226 1.669 20 10 CDCDRL COCCN(CC(=O)[O-])Cc1c([O-])ccc(Cl)c1F ZINC000840995511 791851952 /nfs/dbraw/zinc/85/19/52/791851952.db2.gz QGJGSJMCKNNYQC-UHFFFAOYSA-N -2 0 291.706 1.718 20 10 CDCDRL O=C([O-])[C@@H]1CN(Cc2cc(Cl)cc(F)c2[O-])CCO1 ZINC000821512707 598182005 /nfs/dbraw/zinc/18/20/05/598182005.db2.gz MZCOQMLIETYFBL-JTQLQIEISA-N -2 0 289.690 1.470 20 10 CDCDRL O=C([O-])[C@@H]1COCCN1Cc1cc(Cl)cc(F)c1[O-] ZINC001610746770 1165426562 /nfs/dbraw/zinc/42/65/62/1165426562.db2.gz KAWVGSUWAJGILZ-JTQLQIEISA-N -2 0 289.690 1.470 20 10 CDCDRL O=C([O-])[C@]1(O)CC[N@H+](Cc2cc(Cl)c(F)cc2[O-])C1 ZINC001601722310 1167800372 /nfs/dbraw/zinc/80/03/72/1167800372.db2.gz HNPZDCLMRHMUPT-LBPRGKRZSA-N -2 0 289.690 1.206 20 10 CDCDRL COc1ncccc1S(=O)(=O)Nc1ccc(O)cc1F ZINC001194706996 924324786 /nfs/dbraw/zinc/32/47/86/924324786.db2.gz YTVYUEYDOYRMHP-UHFFFAOYSA-N 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/nfs/dbraw/zinc/42/67/88/1165426788.db2.gz KAWVGSUWAJGILZ-SNVBAGLBSA-N -2 0 289.690 1.470 20 10 CDCDRL O=C([O-])[C@H]1C[C@H](O)CN1Cc1c([O-])ccc(Cl)c1F ZINC001601771542 1174998916 /nfs/dbraw/zinc/99/89/16/1174998916.db2.gz FZHIUCYHXRURIX-IMTBSYHQSA-N -2 0 289.690 1.205 20 10 CDCDRL CN(CCC(=O)[O-])c1ccc(/C=C\C(=O)[O-])cc1[N+](=O)[O-] ZINC001598470266 992015794 /nfs/dbraw/zinc/01/57/94/992015794.db2.gz VQEGQEXWBNVQBA-HYXAFXHYSA-N -2 0 294.263 1.604 20 10 CDCDRL O=C([O-])c1coc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC001610885126 1165474365 /nfs/dbraw/zinc/47/43/65/1165474365.db2.gz IZRJKDYYZRLJFN-GHXNOFRVSA-N -2 0 298.254 1.439 20 10 CDCDRL O=C([O-])/C=C/c1ccc(N2CC(C(=O)[O-])C2)c([N+](=O)[O-])c1 ZINC001608660957 1164594976 /nfs/dbraw/zinc/59/49/76/1164594976.db2.gz HKJINJFNDDJCOU-DUXPYHPUSA-N -2 0 292.247 1.213 20 10 CDCDRL O=C([O-])[C@H]1C[C@H](O)CN1Cc1cc(Cl)cc(F)c1[O-] ZINC001601771085 1174998394 /nfs/dbraw/zinc/99/83/94/1174998394.db2.gz CZFKAJSPTGWCRZ-WCBMZHEXSA-N -2 0 289.690 1.205 20 10 CDCDRL CC(C)OCCS(=O)(=O)Nc1ccc(O)c(F)c1F ZINC000830184946 727401728 /nfs/dbraw/zinc/40/17/28/727401728.db2.gz SNESDBYIUWKXBF-UHFFFAOYSA-N -2 0 295.307 1.837 20 10 CDCDRL CC[C@@H](CS(=O)(=O)Nc1ccc(O)c(F)c1F)OC ZINC000817352382 728355158 /nfs/dbraw/zinc/35/51/58/728355158.db2.gz GMDYGTSEHYKKGJ-ZETCQYMHSA-N -2 0 295.307 1.837 20 10 CDCDRL O=C([O-])[C@@H]1COCCN1Cc1c([O-])ccc(Cl)c1F ZINC001601853186 1167807154 /nfs/dbraw/zinc/80/71/54/1167807154.db2.gz VDZHHWXTLFDAHY-VIFPVBQESA-N -2 0 289.690 1.470 20 10 CDCDRL Cn1cc(S(=O)(=O)[N-]c2cc(F)c([O-])c(F)c2)cn1 ZINC001259826289 945654219 /nfs/dbraw/zinc/65/42/19/945654219.db2.gz GVSKTLFEAWVJSY-UHFFFAOYSA-N -2 0 289.263 1.205 20 10 CDCDRL C[C@H]1CN(Cc2cc(F)cc(F)c2[O-])C[C@@H](C(=O)[O-])O1 ZINC001599929630 985286064 /nfs/dbraw/zinc/28/60/64/985286064.db2.gz AUOYQWXACQUYFT-CPCISQLKSA-N -2 0 287.262 1.344 20 10 CDCDRL CC(=O)c1cc(=O)n(-c2ccc(C)c(C(=O)[O-])c2)[n-]1 ZINC001589027134 985046642 /nfs/dbraw/zinc/04/66/42/985046642.db2.gz OQCJFWNJALNJLO-UHFFFAOYSA-N -2 0 260.249 1.375 20 10 CDCDRL O=C([O-])/C=C\c1ccc(N2CC(C(=O)[O-])C2)c([N+](=O)[O-])c1 ZINC001608660958 1164595265 /nfs/dbraw/zinc/59/52/65/1164595265.db2.gz HKJINJFNDDJCOU-RQOWECAXSA-N -2 0 292.247 1.213 20 10 CDCDRL O=C([O-])c1coc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC001610885128 1165474939 /nfs/dbraw/zinc/47/49/39/1165474939.db2.gz IZRJKDYYZRLJFN-KPKJPENVSA-N -2 0 298.254 1.439 20 10 CDCDRL Cn1ccc(S(=O)(=O)[N-]c2cc(F)c([O-])c(F)c2)n1 ZINC001259943768 945730366 /nfs/dbraw/zinc/73/03/66/945730366.db2.gz LFUFALAHQGASNX-UHFFFAOYSA-N -2 0 289.263 1.205 20 10 CDCDRL O=C([O-])[C@H]1C[C@H](O)CN1Cc1cc(Cl)c(F)cc1[O-] ZINC001601770786 1174996572 /nfs/dbraw/zinc/99/65/72/1174996572.db2.gz BRXXYVUEUFJKTM-OIBJUYFYSA-N -2 0 289.690 1.205 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)c1cn[nH]c1 ZINC001260960589 945926313 /nfs/dbraw/zinc/92/63/13/945926313.db2.gz WRPPMWAHQNXOBD-UHFFFAOYSA-N -2 0 275.236 1.194 20 10 CDCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)c1nccs1 ZINC001187891665 920747643 /nfs/dbraw/zinc/74/76/43/920747643.db2.gz ZNHPKEKVJPXFTG-UHFFFAOYSA-N -2 0 292.288 1.928 20 10 CDCDRL O=C([O-])Cn1cc(NCc2ccc(F)c(F)c2[O-])cn1 ZINC001606341254 973778341 /nfs/dbraw/zinc/77/83/41/973778341.db2.gz PJVXOJSCGNQBLR-UHFFFAOYSA-N -2 0 283.234 1.564 20 10 CDCDRL O=C([O-])CC(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001601887976 1175052183 /nfs/dbraw/zinc/05/21/83/1175052183.db2.gz BVQVDZLHZLORFW-UHFFFAOYSA-N -2 0 278.091 1.790 20 10 CDCDRL C[C@H]1CN(C(=O)c2c(F)ccc(O)c2O)CC[C@H]1C(=O)[O-] ZINC001599923715 985172078 /nfs/dbraw/zinc/17/20/78/985172078.db2.gz VHAMURMUSUTHFD-JGVFFNPUSA-N -2 0 297.282 1.420 20 10 CDCDRL O=C([O-])[C@@]1(F)CCN(Cc2cc(F)cc(F)c2[O-])C1 ZINC001601717155 1174964227 /nfs/dbraw/zinc/96/42/27/1174964227.db2.gz QTPLUJZWXRNANG-GFCCVEGCSA-N -2 0 275.226 1.669 20 10 CDCDRL O=C([O-])[C@@H]1COCCN1Cc1cc(Cl)c(F)cc1[O-] ZINC001610746757 1165426818 /nfs/dbraw/zinc/42/68/18/1165426818.db2.gz IEUGDKLFNGHLLU-JTQLQIEISA-N -2 0 289.690 1.470 20 10 CDCDRL O=S(=O)([N-]c1ccc(O)c(F)c1)c1ccccn1 ZINC001259287833 945545655 /nfs/dbraw/zinc/54/56/55/945545655.db2.gz LQGUILIISNZJSN-UHFFFAOYSA-N -2 0 268.269 1.727 20 10 CDCDRL O=C([O-])c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)o1 ZINC000740318335 576461772 /nfs/dbraw/zinc/46/17/72/576461772.db2.gz ZYKXXXSUFCRTGY-DHZHZOJOSA-N -2 0 298.254 1.439 20 10 CDCDRL O=S(=O)([N-]c1c(F)cc([O-])cc1F)C(F)(F)F ZINC001252359901 951216544 /nfs/dbraw/zinc/21/65/44/951216544.db2.gz RECYYYZUCPOYDZ-UHFFFAOYSA-N -2 0 277.170 1.932 20 10 CDCDRL O=C([O-])[C@H]1CN(Cc2cccc(Cl)c2[O-])CCO1 ZINC000821512424 598181999 /nfs/dbraw/zinc/18/19/99/598181999.db2.gz ICFZGKCQQQZAHR-SNVBAGLBSA-N -2 0 271.700 1.331 20 10 CDCDRL O=C([O-])c1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c[nH]1 ZINC000833358348 601793439 /nfs/dbraw/zinc/79/34/39/601793439.db2.gz RSFYMVIFYKCCBK-IZZDOVSWSA-N -2 0 297.270 1.174 20 10 CDCDRL O=C([O-])[C@@H]1COCCN1Cc1cccc(Cl)c1[O-] ZINC001610746877 1165426616 /nfs/dbraw/zinc/42/66/16/1165426616.db2.gz 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