smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C(=O)[N-]C(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C ZINC000001086632 551606618 /nfs/dbraw/zinc/60/66/18/551606618.db2.gz LQNBNFVBDSUBHP-JOCHJYFZSA-N -1 1 521.595 3.483 40 0 KGABMM COc1ccccc1C(=O)[N-]C(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C ZINC000001086634 551606628 /nfs/dbraw/zinc/60/66/28/551606628.db2.gz LQNBNFVBDSUBHP-QFIPXVFZSA-N -1 1 521.595 3.483 40 0 KGABMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 ZINC000002106564 551764375 /nfs/dbraw/zinc/76/43/75/551764375.db2.gz UGSACCBMCOUBIJ-FQEVSTJZSA-N -1 1 517.490 3.128 40 0 KGABMM CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000004211980 552449559 /nfs/dbraw/zinc/44/95/59/552449559.db2.gz UIFFUZWRFRDZJC-LOKDNMFMSA-N -1 1 548.633 3.480 40 0 in-vivo KGABMM CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005767863 552509326 /nfs/dbraw/zinc/50/93/26/552509326.db2.gz HKBCLKRVQCJQGZ-OXBZHWKQSA-N -1 1 616.763 3.393 40 0 KGABMM CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005767866 552509313 /nfs/dbraw/zinc/50/93/13/552509313.db2.gz HKBCLKRVQCJQGZ-KEPDVDLCSA-N -1 1 616.763 3.393 40 0 KGABMM CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005767872 552509355 /nfs/dbraw/zinc/50/93/55/552509355.db2.gz HKBCLKRVQCJQGZ-DGFGWOKJSA-N -1 1 616.763 3.393 40 0 KGABMM CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005767875 552509316 /nfs/dbraw/zinc/50/93/16/552509316.db2.gz HKBCLKRVQCJQGZ-QIZNCXBGSA-N -1 1 616.763 3.393 40 0 KGABMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)c2)cc(C(=O)OC)c1 ZINC000006088709 552530426 /nfs/dbraw/zinc/53/04/26/552530426.db2.gz SZBULODHCSDODM-RUEWIVCDSA-N -1 1 544.969 3.026 40 0 KGABMM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000006488110 552594568 /nfs/dbraw/zinc/59/45/68/552594568.db2.gz DMUGQLZLSMSQHM-GANRHZMWSA-N -1 1 505.415 3.328 40 0 KGABMM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1cccs1 ZINC000006488122 552594588 /nfs/dbraw/zinc/59/45/88/552594588.db2.gz DMUGQLZLSMSQHM-BXBHGGAKSA-N -1 1 505.415 3.328 40 0 KGABMM CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C ZINC000008552142 553077748 /nfs/dbraw/zinc/07/77/48/553077748.db2.gz UIFFUZWRFRDZJC-OAUMBLRKSA-N -1 1 548.633 3.480 40 0 in-vivo KGABMM CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C ZINC000008552144 553077732 /nfs/dbraw/zinc/07/77/32/553077732.db2.gz UIFFUZWRFRDZJC-WJNZCMKWSA-N -1 1 548.633 3.480 40 0 in-vivo KGABMM Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(=O)(=O)N(C)C)c1 ZINC000009694798 553299650 /nfs/dbraw/zinc/29/96/50/553299650.db2.gz XCZJCEOHXDJMHR-UHFFFAOYSA-N -1 1 516.645 3.356 40 0 KGABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)c1 ZINC000009694804 553299655 /nfs/dbraw/zinc/29/96/55/553299655.db2.gz GBYWAQRSCMPHBZ-UHFFFAOYSA-N -1 1 520.608 3.186 40 0 KGABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 ZINC000009694805 553299653 /nfs/dbraw/zinc/29/96/53/553299653.db2.gz RBNBHTWVJQDVQP-UHFFFAOYSA-N -1 1 520.608 3.186 40 0 KGABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)c1 ZINC000009694811 553299835 /nfs/dbraw/zinc/29/98/35/553299835.db2.gz RAIARPGXQXYWDX-UHFFFAOYSA-N -1 1 502.618 3.291 40 0 KGABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 ZINC000009694820 553299879 /nfs/dbraw/zinc/29/98/79/553299879.db2.gz QBDJCHUQMAICEG-UHFFFAOYSA-N -1 1 502.618 3.291 40 0 KGABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1 ZINC000010112116 553328795 /nfs/dbraw/zinc/32/87/95/553328795.db2.gz FUXONFHRMCCQBI-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c([N-]S(=O)(=O)c4ccccc4)c3)CC2)cc1 ZINC000010112119 553328750 /nfs/dbraw/zinc/32/87/50/553328750.db2.gz YSOLKUKBSSHKLS-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(C)c3)CC2)cc1 ZINC000010112122 553328798 /nfs/dbraw/zinc/32/87/98/553328798.db2.gz POSPYFZUBYHOQK-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)CC1 ZINC000010329821 553333837 /nfs/dbraw/zinc/33/38/37/553333837.db2.gz JQZMAPITZOTVEH-UHFFFAOYSA-N -1 1 516.645 3.098 40 0 KGABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1 ZINC000013612472 553477806 /nfs/dbraw/zinc/47/78/06/553477806.db2.gz TYUGWJMGQMEGTG-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3C)CC2)cc1 ZINC000013646548 553479787 /nfs/dbraw/zinc/47/97/87/553479787.db2.gz WZHJOGQZSFUNIT-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4)c3)CC2)cc1 ZINC000013675357 553482584 /nfs/dbraw/zinc/48/25/84/553482584.db2.gz AFERGSAHQCTKEA-UHFFFAOYSA-N -1 1 513.641 3.251 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1OC ZINC000013677052 553482901 /nfs/dbraw/zinc/48/29/01/553482901.db2.gz ABMOHPQXLSLESR-UHFFFAOYSA-N -1 1 509.993 3.310 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1OC ZINC000013677429 553483078 /nfs/dbraw/zinc/48/30/78/553483078.db2.gz GVFBNDPAGLKKKA-UHFFFAOYSA-N -1 1 503.602 3.273 40 0 KGABMM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000013677488 553483101 /nfs/dbraw/zinc/48/31/01/553483101.db2.gz BKPPBQOGEJTCSL-UHFFFAOYSA-N -1 1 515.613 3.069 40 0 KGABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1 ZINC000013677592 553483114 /nfs/dbraw/zinc/48/31/14/553483114.db2.gz NWHQDXFPOKGYPT-UHFFFAOYSA-N -1 1 515.613 3.069 40 0 KGABMM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000013677774 553483285 /nfs/dbraw/zinc/48/32/85/553483285.db2.gz IMFJZVXDRSEXMV-UHFFFAOYSA-N -1 1 515.613 3.069 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1OC ZINC000013678160 553483301 /nfs/dbraw/zinc/48/33/01/553483301.db2.gz CCFFVOWWASMNNC-UHFFFAOYSA-N -1 1 509.993 3.310 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)ccc1OC ZINC000013678328 553483415 /nfs/dbraw/zinc/48/34/15/553483415.db2.gz NSYJHVRKRCGYEB-UHFFFAOYSA-N -1 1 503.602 3.273 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)ccc1OC ZINC000013679111 553483704 /nfs/dbraw/zinc/48/37/04/553483704.db2.gz JBJJLYYFESTYNI-UHFFFAOYSA-N -1 1 503.602 3.273 40 0 KGABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)ccc1OC ZINC000013679561 553483874 /nfs/dbraw/zinc/48/38/74/553483874.db2.gz JWZYKCGNVSVTTM-UHFFFAOYSA-N -1 1 519.601 3.055 40 0 KGABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1OC ZINC000013679894 553484041 /nfs/dbraw/zinc/48/40/41/553484041.db2.gz LQCRMIVAGOFNPM-UHFFFAOYSA-N -1 1 503.602 3.355 40 0 KGABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)ccc1OC ZINC000013682343 553484776 /nfs/dbraw/zinc/48/47/76/553484776.db2.gz PREUTSVFNHRQIK-UHFFFAOYSA-N -1 1 503.602 3.355 40 0 KGABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1OC ZINC000013682592 553484790 /nfs/dbraw/zinc/48/47/90/553484790.db2.gz OQVYURCFUUZSRS-UHFFFAOYSA-N -1 1 509.993 3.310 40 0 KGABMM CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)c1 ZINC000014153262 553503263 /nfs/dbraw/zinc/50/32/63/553503263.db2.gz ZSYYEVWRVLSKQZ-UHFFFAOYSA-N -1 1 515.613 3.403 40 0 KGABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)c1 ZINC000014154725 553504520 /nfs/dbraw/zinc/50/45/20/553504520.db2.gz ZCZRWKMNXAXMTC-UHFFFAOYSA-N -1 1 516.645 3.356 40 0 KGABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)c1 ZINC000014397258 553514890 /nfs/dbraw/zinc/51/48/90/553514890.db2.gz LAJUBOAAZDECMD-UHFFFAOYSA-N -1 1 517.629 3.205 40 0 KGABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000014401074 553515423 /nfs/dbraw/zinc/51/54/23/553515423.db2.gz XEZBIIHAHVWFTC-UHFFFAOYSA-N -1 1 521.661 3.153 40 0 KGABMM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)S(C)(=O)=O ZINC000016693485 553573834 /nfs/dbraw/zinc/57/38/34/553573834.db2.gz MOHFYQJYHTWXAV-UHFFFAOYSA-N -1 1 503.602 3.291 40 0 KGABMM O=C(c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000019934302 553636115 /nfs/dbraw/zinc/63/61/15/553636115.db2.gz QPWLCDSWHOIADO-UHFFFAOYSA-N -1 1 520.032 3.288 40 0 KGABMM Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 ZINC000020033033 553666826 /nfs/dbraw/zinc/66/68/26/553666826.db2.gz SPSVOCIBDRIOJO-UHFFFAOYSA-N -1 1 515.657 3.295 40 0 KGABMM COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000020041142 553668936 /nfs/dbraw/zinc/66/89/36/553668936.db2.gz AHGUMPQFDUEVEM-UHFFFAOYSA-N -1 1 503.602 3.435 40 0 KGABMM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)C1 ZINC000020042830 553669216 /nfs/dbraw/zinc/66/92/16/553669216.db2.gz ZTEUFLXNVLDFJI-LJQANCHMSA-N -1 1 516.645 3.098 40 0 KGABMM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)C1 ZINC000020042834 553669184 /nfs/dbraw/zinc/66/91/84/553669184.db2.gz ZTEUFLXNVLDFJI-IBGZPJMESA-N -1 1 516.645 3.098 40 0 KGABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1 ZINC000020043028 553669238 /nfs/dbraw/zinc/66/92/38/553669238.db2.gz RHXRBWZDZXKHCP-QHCPKHFHSA-N -1 1 515.613 3.270 40 0 KGABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1 ZINC000020043031 553669493 /nfs/dbraw/zinc/66/94/93/553669493.db2.gz RHXRBWZDZXKHCP-HSZRJFAPSA-N -1 1 515.613 3.270 40 0 KGABMM COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)c1 ZINC000020060794 553672656 /nfs/dbraw/zinc/67/26/56/553672656.db2.gz NLPRYIGTTVNWOW-UHFFFAOYSA-N -1 1 503.602 3.209 40 0 KGABMM COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)S(C)(=O)=O ZINC000020060879 553673237 /nfs/dbraw/zinc/67/32/37/553673237.db2.gz NOMDXLADWHEHBY-UHFFFAOYSA-N -1 1 503.602 3.209 40 0 KGABMM CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)cc1 ZINC000020060955 553673460 /nfs/dbraw/zinc/67/34/60/553673460.db2.gz OCYBWFLPZQQBLN-UHFFFAOYSA-N -1 1 503.602 3.291 40 0 KGABMM COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)cc1 ZINC000020061277 553675056 /nfs/dbraw/zinc/67/50/56/553675056.db2.gz JYEUATZJUWMSTH-KRWDZBQOSA-N -1 1 503.602 3.289 40 0 KGABMM COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)cc1 ZINC000020061278 553674963 /nfs/dbraw/zinc/67/49/63/553674963.db2.gz JYEUATZJUWMSTH-QGZVFWFLSA-N -1 1 503.602 3.289 40 0 KGABMM COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1 ZINC000020453076 553651846 /nfs/dbraw/zinc/65/18/46/553651846.db2.gz JHNJPXKOGLRULL-UHFFFAOYSA-N -1 1 520.585 3.233 40 0 KGABMM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000020460204 553654936 /nfs/dbraw/zinc/65/49/36/553654936.db2.gz VZHODOZQSWBKGN-UHFFFAOYSA-N -1 1 507.634 3.106 40 0 KGABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1N1CCCC1=O ZINC000020483793 553658631 /nfs/dbraw/zinc/65/86/31/553658631.db2.gz BCVKYPJIJXIRLK-UHFFFAOYSA-N -1 1 507.634 3.188 40 0 KGABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 ZINC000020487258 553659219 /nfs/dbraw/zinc/65/92/19/553659219.db2.gz QUQXTGOJJOTEKU-UHFFFAOYSA-N -1 1 520.608 3.186 40 0 KGABMM CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000021992217 553722688 /nfs/dbraw/zinc/72/26/88/553722688.db2.gz QWVQEWHMKWHNNV-QHAWAJNXSA-N -1 1 527.584 3.240 40 0 KGABMM CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000021992220 553722657 /nfs/dbraw/zinc/72/26/57/553722657.db2.gz QWVQEWHMKWHNNV-PCCBWWKXSA-N -1 1 527.584 3.240 40 0 KGABMM CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000021992223 553722624 /nfs/dbraw/zinc/72/26/24/553722624.db2.gz QWVQEWHMKWHNNV-HKBOAZHASA-N -1 1 527.584 3.240 40 0 KGABMM CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000021992226 553722635 /nfs/dbraw/zinc/72/26/35/553722635.db2.gz QWVQEWHMKWHNNV-ACRUOGEOSA-N -1 1 527.584 3.240 40 0 KGABMM CCOc1cc(CNn2c(-c3ccccc3OC)n[n-]c2=S)cc(Br)c1OCC(N)=O ZINC000022110914 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3.435 40 0 KGABMM O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828133 554277939 /nfs/dbraw/zinc/27/79/39/554277939.db2.gz GYBLOHWJIIYJCC-FQEVSTJZSA-N -1 1 515.570 3.065 40 0 KGABMM O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828134 554277793 /nfs/dbraw/zinc/27/77/93/554277793.db2.gz GYBLOHWJIIYJCC-HXUWFJFHSA-N -1 1 515.570 3.065 40 0 KGABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 ZINC000044904959 554309776 /nfs/dbraw/zinc/30/97/76/554309776.db2.gz WBZBCSCUKRTKCJ-UHFFFAOYSA-N -1 1 520.608 3.186 40 0 KGABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000044947526 554310431 /nfs/dbraw/zinc/31/04/31/554310431.db2.gz VVXNXIPCHBPKEC-UHFFFAOYSA-N -1 1 509.569 3.331 40 0 KGABMM COC(=O)c1cc(NC(=O)c2cc(SNC3=C(O)CCC3=O)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000059662774 554420681 /nfs/dbraw/zinc/42/06/81/554420681.db2.gz UHLQOOXOHJBLSN-UHFFFAOYSA-N -1 1 522.535 3.268 40 0 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KGABMM Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000059852275 554450683 /nfs/dbraw/zinc/45/06/83/554450683.db2.gz JCTCQKBFVYLUFP-UHFFFAOYSA-N -1 1 557.694 3.066 40 0 KGABMM COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000059852666 554452147 /nfs/dbraw/zinc/45/21/47/554452147.db2.gz XVCVUZGXTKFIFV-UHFFFAOYSA-N -1 1 566.057 3.423 40 0 KGABMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000059853533 554454368 /nfs/dbraw/zinc/45/43/68/554454368.db2.gz DOHNRJYYOBHWTK-UHFFFAOYSA-N -1 1 529.640 3.210 40 0 KGABMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)cc1OC ZINC000059883622 554460867 /nfs/dbraw/zinc/46/08/67/554460867.db2.gz HBOILCFYWHXVCS-UHFFFAOYSA-N -1 1 533.628 3.218 40 0 KGABMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000059888454 554471258 /nfs/dbraw/zinc/47/12/58/554471258.db2.gz PSDZLKTXUSFHAB-UHFFFAOYSA-N -1 1 533.628 3.218 40 0 KGABMM 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O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000060028550 554493439 /nfs/dbraw/zinc/49/34/39/554493439.db2.gz FLXHXJIFGYWXCR-UHFFFAOYSA-N -1 1 536.031 3.414 40 0 KGABMM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)Oc2ccccc21 ZINC000060028732 554495122 /nfs/dbraw/zinc/49/51/22/554495122.db2.gz NTVDZKWKGYYWML-OAQYLSRUSA-N -1 1 522.004 3.307 40 0 KGABMM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)Oc2ccccc21 ZINC000060028733 554495038 /nfs/dbraw/zinc/49/50/38/554495038.db2.gz NTVDZKWKGYYWML-NRFANRHFSA-N -1 1 522.004 3.307 40 0 KGABMM COc1ccc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)c(OC)c1 ZINC000060028904 554496909 /nfs/dbraw/zinc/49/69/09/554496909.db2.gz GJSJGUHYIYCPBG-UHFFFAOYSA-N -1 1 561.638 3.441 40 0 KGABMM COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000060060565 554499854 /nfs/dbraw/zinc/49/98/54/554499854.db2.gz FSAFSZFFUZRKDZ-UHFFFAOYSA-N -1 1 566.057 3.423 40 0 KGABMM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)Oc2ccccc21 ZINC000060060873 554501150 /nfs/dbraw/zinc/50/11/50/554501150.db2.gz GQFNUGQUTNLDGX-OAQYLSRUSA-N -1 1 566.455 3.416 40 0 KGABMM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)Oc2ccccc21 ZINC000060060875 554501171 /nfs/dbraw/zinc/50/11/71/554501171.db2.gz GQFNUGQUTNLDGX-NRFANRHFSA-N -1 1 566.455 3.416 40 0 KGABMM COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000067896707 554534874 /nfs/dbraw/zinc/53/48/74/554534874.db2.gz HOADOCIKAGZNCA-RCZVLFRGSA-N -1 1 500.548 3.096 40 0 biogenic,in-vitro KGABMM COc1ccc(CN2C(=O)CO[C@H](c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3)[C@H]2CO)cc1 ZINC000072321330 553647965 /nfs/dbraw/zinc/64/79/65/553647965.db2.gz QPBHEXAJRWTVAD-ILBGXUMGSA-N -1 1 500.548 3.096 40 0 biogenic,in-vitro KGABMM [NH3+][C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)cc1)C(=O)[O-] ZINC000085627494 553685425 /nfs/dbraw/zinc/68/54/25/553685425.db2.gz LROTZSUGDZPWDN-ZDUSSCGKSA-N -1 1 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TVTHRHFWEMRDPG-UHFFFAOYSA-N -1 1 519.988 3.232 40 0 KGABMM Cc1n[nH]c(SC(=Cc2cc(I)cc(I)c2O)C(=O)[O-])n1 ZINC000409190687 1059924502 /nfs/dbraw/zinc/92/45/02/1059924502.db2.gz PVWPCRDBSMIFAZ-OQFOIZHKSA-N -1 1 529.097 3.246 40 0 KGABMM O=C(CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O)Nc1ccccc1F ZINC000409211299 1059930904 /nfs/dbraw/zinc/93/09/04/1059930904.db2.gz IOOWDVDWNSCACL-MKMNVTDBSA-N -1 1 515.666 3.321 40 0 KGABMM O=C(CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O)Nc1ccccc1F ZINC000409213397 1059008095 /nfs/dbraw/zinc/00/80/95/1059008095.db2.gz UDGIXQQLMWPXDT-NSIKDUERSA-N -1 1 560.117 3.430 40 0 KGABMM O=C(CN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O)Nc1ccccc1F ZINC000409214121 1059930222 /nfs/dbraw/zinc/93/02/22/1059930222.db2.gz RGLMIZXBQMPVPT-MKMNVTDBSA-N -1 1 607.117 3.272 40 0 KGABMM COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O ZINC000409233862 1059937734 /nfs/dbraw/zinc/93/77/34/1059937734.db2.gz UFIHWTREDYOZTC-AUWJEWJLSA-N -1 1 572.153 3.299 40 0 KGABMM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O ZINC000409234322 1059937299 /nfs/dbraw/zinc/93/72/99/1059937299.db2.gz VMVJLVMAPTTWRL-VGOFMYFVSA-N -1 1 619.153 3.141 40 0 KGABMM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O ZINC000409237496 1059940669 /nfs/dbraw/zinc/94/06/69/1059940669.db2.gz IYJITROWYWVUSP-VGOFMYFVSA-N -1 1 527.702 3.190 40 0 KGABMM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C1=O ZINC000409249228 1059941253 /nfs/dbraw/zinc/94/12/53/1059941253.db2.gz MWIAZEOHTWOYPU-KPKJPENVSA-N -1 1 555.179 3.466 40 0 KGABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000409342039 1059959398 /nfs/dbraw/zinc/95/93/98/1059959398.db2.gz CWKYCIAPSCCQJJ-UHFFFAOYSA-N -1 1 536.031 3.414 40 0 KGABMM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c([O-])c(Br)c3Br)C2=O)o1 ZINC000409399550 1059988477 /nfs/dbraw/zinc/98/84/77/1059988477.db2.gz JUYKOUBOVYTUPV-YHYXMXQVSA-N -1 1 530.125 3.398 40 0 KGABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1 ZINC000409407919 1059075037 /nfs/dbraw/zinc/07/50/37/1059075037.db2.gz AYTXCKPMWOESGQ-UHFFFAOYSA-N -1 1 531.612 3.238 40 0 KGABMM CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)c1 ZINC000409409249 1059999551 /nfs/dbraw/zinc/99/95/51/1059999551.db2.gz GLJRQMJISNFPOL-UHFFFAOYSA-N -1 1 501.586 3.095 40 0 KGABMM CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccccc1 ZINC000409409919 1059998762 /nfs/dbraw/zinc/99/87/62/1059998762.db2.gz KAQJBYCQUCGVPF-UHFFFAOYSA-N -1 1 523.036 3.392 40 0 KGABMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)cc1 ZINC000409410493 1059998308 /nfs/dbraw/zinc/99/83/08/1059998308.db2.gz NMCBMARZUIXHSN-UHFFFAOYSA-N -1 1 529.640 3.377 40 0 KGABMM CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000584577537 1059581126 /nfs/dbraw/zinc/58/11/26/1059581126.db2.gz RSVRVFJQIVFLJG-FSJWIPBVSA-N -1 1 534.606 3.092 40 0 KGABMM CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000584577538 1059581071 /nfs/dbraw/zinc/58/10/71/1059581071.db2.gz RSVRVFJQIVFLJG-JBIZMDSKSA-N -1 1 534.606 3.092 40 0 KGABMM CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C ZINC000584577539 1059581161 /nfs/dbraw/zinc/58/11/61/1059581161.db2.gz RSVRVFJQIVFLJG-OEEWACLQSA-N -1 1 534.606 3.092 40 0 KGABMM CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C ZINC000584577540 1059581196 /nfs/dbraw/zinc/58/11/96/1059581196.db2.gz RSVRVFJQIVFLJG-OFYLTFBOSA-N -1 1 534.606 3.092 40 0 KGABMM Cc1nn(-c2ccccc2)c2c1C(=O)[C@]1(C)c3c(c(-c4ccc5c(=O)n(C)c(=O)n(C)c5n4)c([O-])c(C)c3O)OC1=C2 ZINC001547139505 1060043067 /nfs/dbraw/zinc/04/30/67/1060043067.db2.gz RMDSVCXLUCURND-HKBQPEDESA-N -1 1 563.570 3.400 40 0 KGABMM