smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H](CCC(=O)[O-])c2ccccc2)c1 ZINC000833737669 604707921 /nfs/dbraw/zinc/70/79/21/604707921.db2.gz JLRBNBAPLYIJII-HNNXBMFYSA-N -2 3 392.433 2.100 20 10 GECDHL O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1ccc(-c2nnn[n-]2)cc1 ZINC000823589060 606362467 /nfs/dbraw/zinc/36/24/67/606362467.db2.gz KPQHYVKDOXRGJU-UHFFFAOYSA-N -2 3 385.434 2.186 20 10 GECDHL O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1ccc(-c2nn[n-]n2)cc1 ZINC000823589060 606362470 /nfs/dbraw/zinc/36/24/70/606362470.db2.gz KPQHYVKDOXRGJU-UHFFFAOYSA-N -2 3 385.434 2.186 20 10 GECDHL Cc1ccc2nc(CN(CC(=O)[O-])Cc3cc(Cl)ccc3[O-])cc(=O)n2c1 ZINC000738675759 600144396 /nfs/dbraw/zinc/14/43/96/600144396.db2.gz QQLQYUMYRHANCL-UHFFFAOYSA-N -2 3 387.823 2.449 20 10 GECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000830137137 600812337 /nfs/dbraw/zinc/81/23/37/600812337.db2.gz YEZOEHAXGDDAIP-UHFFFAOYSA-N -2 3 398.462 2.256 20 10 GECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cnc(C)s2)cc1OC ZINC000269941763 646075029 /nfs/dbraw/zinc/07/50/29/646075029.db2.gz GRKJQAASRMBRGM-UHFFFAOYSA-N -2 3 391.496 2.023 20 10 GECDHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)CCC(=O)[O-])cc2)cc1 ZINC000738654477 599856509 /nfs/dbraw/zinc/85/65/09/599856509.db2.gz AFAXSUKONMIXHO-UHFFFAOYSA-N -2 3 398.462 2.012 20 10 GECDHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c1C ZINC000023398213 601319750 /nfs/dbraw/zinc/31/97/50/601319750.db2.gz JKZVBLIJJKIXDI-UHFFFAOYSA-N -2 3 398.462 2.174 20 10 GECDHL O=C([O-])/C=C\c1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)c([N+](=O)[O-])c1 ZINC000833195693 601592385 /nfs/dbraw/zinc/59/23/85/601592385.db2.gz IXYNJLVDHCNNNS-WAPJZHGLSA-N -2 3 397.387 2.361 20 10 GECDHL CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(O)cc3C(=O)[O-])cc2C[C@@H]1C ZINC000377531420 605523316 /nfs/dbraw/zinc/52/33/16/605523316.db2.gz JYOJRNDMZRMROH-JTQLQIEISA-N -2 3 390.417 2.189 20 10 GECDHL COc1cccc(CNC(=O)CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])c1 ZINC000832554869 601006711 /nfs/dbraw/zinc/00/67/11/601006711.db2.gz XZLBUEKZDGFDNC-UHFFFAOYSA-N -2 3 392.839 2.257 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(Cl)c2C)ccc1[O-] ZINC000790408424 653791025 /nfs/dbraw/zinc/79/10/25/653791025.db2.gz YUIDNBJWTHZEIW-UHFFFAOYSA-N -2 3 390.870 2.063 20 10 GECDHL CC(C)Cn1[n-]c(CC(=O)NCc2cccc(Br)c2[O-])cc1=O ZINC000935663135 654909732 /nfs/dbraw/zinc/90/97/32/654909732.db2.gz PFCUWJQUWHYQLA-UHFFFAOYSA-N -2 3 382.258 2.159 20 10 GECDHL O=C([O-])CN(CC(=O)NC(=O)NC1CCCCC1)Cc1cc(Cl)ccc1[O-] ZINC000739783840 600145144 /nfs/dbraw/zinc/14/51/44/600145144.db2.gz PEIUOUQINZACBX-UHFFFAOYSA-N -2 3 397.859 2.091 20 10 GECDHL CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1 ZINC000776748730 653375652 /nfs/dbraw/zinc/37/56/52/653375652.db2.gz DLKFAQDLFVJPLP-UHFFFAOYSA-N -2 3 390.870 2.097 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(C(F)F)c2)ccc1[O-] ZINC000790408375 653791105 /nfs/dbraw/zinc/79/11/05/653791105.db2.gz WYLGAHZUHACNSJ-UHFFFAOYSA-N -2 3 392.405 2.039 20 10 GECDHL O=C([O-])CN(Cc1cc(=O)n2ccsc2n1)Cc1cc(Cl)ccc1[O-] ZINC000739793666 600145232 /nfs/dbraw/zinc/14/52/32/600145232.db2.gz KSGBFJPTIGJFPO-UHFFFAOYSA-N -2 3 379.825 2.202 20 10 GECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cc(C)oc2C)cc1OC ZINC000271886242 646237923 /nfs/dbraw/zinc/23/79/23/646237923.db2.gz NKGZMUHCSIMYCH-UHFFFAOYSA-N -2 3 388.467 2.467 20 10 GECDHL CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1 ZINC000808113678 653219211 /nfs/dbraw/zinc/21/92/11/653219211.db2.gz FHEUBSLMTPNTMR-UHFFFAOYSA-N -2 3 379.818 2.389 20 10 GECDHL Cn1c2ccc(S(=O)(=O)[N-]c3cc(Cl)c([O-])cc3F)cc2n(C)c1=O ZINC000808115318 653219613 /nfs/dbraw/zinc/21/96/13/653219613.db2.gz XKQYDQCKWWWHTD-UHFFFAOYSA-N -2 3 385.804 2.176 20 10 GECDHL O=C([O-])[C@@H]1CC(=O)N(C2CCN(Cc3cccc(Br)c3[O-])CC2)C1 ZINC000844937094 653830011 /nfs/dbraw/zinc/83/00/11/653830011.db2.gz YAVGYQKCGQBNBM-GFCCVEGCSA-N -2 3 397.269 2.052 20 10 GECDHL Cn1c(=O)c2ccccc2nc1CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739013455 600314543 /nfs/dbraw/zinc/31/45/43/600314543.db2.gz AUDIDQPJUPKHIL-UHFFFAOYSA-N -2 3 387.823 2.379 20 10 GECDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1nc(-c2cccnc2)cs1 ZINC000737225945 599029887 /nfs/dbraw/zinc/02/98/87/599029887.db2.gz LREVEHAIMQOJFG-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1nc(-c2cccnc2)cs1 ZINC000737225945 599029888 /nfs/dbraw/zinc/02/98/88/599029888.db2.gz LREVEHAIMQOJFG-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL O=C([O-])CN(CC(=O)N1CCO[C@@H]2CCCC[C@@H]21)Cc1cc(Cl)ccc1[O-] ZINC000739783915 600144794 /nfs/dbraw/zinc/14/47/94/600144794.db2.gz ZFUIERNNQYHPDI-DOTOQJQBSA-N -2 3 396.871 2.102 20 10 GECDHL O=C([O-])CN(CC(=O)NCc1ccccc1F)Cc1cc(Cl)ccc1[O-] ZINC000739783806 600144901 /nfs/dbraw/zinc/14/49/01/600144901.db2.gz LKSSDNJCMSYBEX-UHFFFAOYSA-N -2 3 380.803 2.388 20 10 GECDHL O=C([O-])CN(CCS(=O)(=O)c1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC000739793155 600500253 /nfs/dbraw/zinc/50/02/53/600500253.db2.gz BEKCEWMLOJBNOB-UHFFFAOYSA-N -2 3 383.853 2.406 20 10 GECDHL O=C([N-]CC1CN(Cc2cc(Br)cc(F)c2[O-])C1)C(F)(F)F ZINC000895463798 653836518 /nfs/dbraw/zinc/83/65/18/653836518.db2.gz FAZPYQIHRUJKGQ-UHFFFAOYSA-N -2 3 385.155 2.404 20 10 GECDHL Cc1ccc([N-]S(C)(=O)=O)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000610237900 651650721 /nfs/dbraw/zinc/65/07/21/651650721.db2.gz RXEYUSGMJBMNIM-UHFFFAOYSA-N -2 3 398.491 2.172 20 10 GECDHL CS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808113681 653219334 /nfs/dbraw/zinc/21/93/34/653219334.db2.gz FPMONWFRQOOMLR-UHFFFAOYSA-N -2 3 379.818 2.389 20 10 GECDHL CN1C(=O)N[C@H](c2ccccc2)C(C(=O)[O-])=C1COC(=O)c1cc([O-])cs1 ZINC000737505293 600368288 /nfs/dbraw/zinc/36/82/88/600368288.db2.gz HPZACADMBQCJRH-OAHLLOKOSA-N -2 3 388.401 2.346 20 10 GECDHL Cc1oc(S(=O)(=O)[N-][C@@H](C)c2ccc(N3CCOCC3)cc2)cc1C(=O)[O-] ZINC000833028747 601219485 /nfs/dbraw/zinc/21/94/85/601219485.db2.gz QMYOGEDSOWIZKG-LBPRGKRZSA-N -2 3 394.449 2.162 20 10 GECDHL O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3cc(Cl)c([O-])c(Cl)c3)ccc21 ZINC000758162192 652531997 /nfs/dbraw/zinc/53/19/97/652531997.db2.gz HWRGXNOPJMSYHI-UHFFFAOYSA-N -3 3 387.200 2.383 20 10 GECDHL CCN(CC)c1ccc(C[N-]S(=O)(=O)c2csnc2C(=O)[O-])cc1F ZINC000833654152 605026472 /nfs/dbraw/zinc/02/64/72/605026472.db2.gz DBPGQYYVVPAAFD-UHFFFAOYSA-N -2 3 387.458 2.305 20 10 GECDHL CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000776748981 653375516 /nfs/dbraw/zinc/37/55/16/653375516.db2.gz SJNRFOHAYSMSAT-UHFFFAOYSA-N -2 3 390.870 2.097 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)ccc1[O-] ZINC000790406743 653791139 /nfs/dbraw/zinc/79/11/39/653791139.db2.gz GKIFJYHUSJZFIQ-UHFFFAOYSA-N -2 3 384.479 2.225 20 10 GECDHL O=C([O-])[C@H]1CC(=O)N(C2CCN(Cc3cccc(Br)c3[O-])CC2)C1 ZINC000844937098 653829940 /nfs/dbraw/zinc/82/99/40/653829940.db2.gz YAVGYQKCGQBNBM-LBPRGKRZSA-N -2 3 397.269 2.052 20 10 GECDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1nc(-c2cccnc2)cs1 ZINC000737300890 598968480 /nfs/dbraw/zinc/96/84/80/598968480.db2.gz FLPCZKZILJLTSP-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])[C@H]1CCN(CC(F)(F)F)C1=O ZINC000739793700 600316081 /nfs/dbraw/zinc/31/60/81/600316081.db2.gz NFDFCDSXCRFAQI-NSHDSACASA-N -2 3 380.750 2.095 20 10 GECDHL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1ccc2c(c1)S(=O)(=O)CC2 ZINC000808115290 653219645 /nfs/dbraw/zinc/21/96/45/653219645.db2.gz WHKNMHAEZJSDSW-UHFFFAOYSA-N -2 3 391.829 2.315 20 10 GECDHL O=C([O-])CN(Cc1nnnn1Cc1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC000739793128 600316017 /nfs/dbraw/zinc/31/60/17/600316017.db2.gz AFFIILGAAMSVJW-UHFFFAOYSA-N -2 3 387.827 2.167 20 10 GECDHL O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1cccc(-c2nnn[n-]2)c1 ZINC000823589186 606362505 /nfs/dbraw/zinc/36/25/05/606362505.db2.gz RQIKNQRLYFZMNO-UHFFFAOYSA-N -2 3 385.434 2.186 20 10 GECDHL O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1cccc(-c2nn[n-]n2)c1 ZINC000823589186 606362506 /nfs/dbraw/zinc/36/25/06/606362506.db2.gz RQIKNQRLYFZMNO-UHFFFAOYSA-N -2 3 385.434 2.186 20 10 GECDHL O=C([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCSCC3)cc2)o1 ZINC000740176479 599772629 /nfs/dbraw/zinc/77/26/29/599772629.db2.gz HIMCHCNTRZHRAZ-UHFFFAOYSA-N -2 3 382.463 2.010 20 10 GECDHL O=C([O-])CN(CC(=O)N1CCO[C@H]2CCCC[C@H]21)Cc1cc(Cl)ccc1[O-] ZINC000739783918 600144955 /nfs/dbraw/zinc/14/49/55/600144955.db2.gz ZFUIERNNQYHPDI-WBVHZDCISA-N -2 3 396.871 2.102 20 10 GECDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000739793698 600315433 /nfs/dbraw/zinc/31/54/33/600315433.db2.gz NFDFCDSXCRFAQI-LLVKDONJSA-N -2 3 380.750 2.095 20 10 GECDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CCC(=O)[O-])c2ccccc2)c1 ZINC000833737670 604707974 /nfs/dbraw/zinc/70/79/74/604707974.db2.gz JLRBNBAPLYIJII-OAHLLOKOSA-N -2 3 392.433 2.100 20 10 GECDHL CN1C(=O)c2ccc(S(=O)(=O)[N-]c3cc(Cl)c([O-])cc3F)cc2C1=O ZINC000808113492 653219240 /nfs/dbraw/zinc/21/92/40/653219240.db2.gz AVILMRHDPAGOOM-UHFFFAOYSA-N -2 3 384.772 2.211 20 10 GECDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]c1nc(-c2ccccn2)cs1 ZINC000737301952 598968935 /nfs/dbraw/zinc/96/89/35/598968935.db2.gz YFANSTPMGWFBHY-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1nc(-c2ccccn2)cs1 ZINC000737301952 598968937 /nfs/dbraw/zinc/96/89/37/598968937.db2.gz YFANSTPMGWFBHY-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL O=C([O-])CN(CC(=O)N1CCO[C@@H]2CCCC[C@H]21)Cc1cc(Cl)ccc1[O-] ZINC000739783916 600145139 /nfs/dbraw/zinc/14/51/39/600145139.db2.gz ZFUIERNNQYHPDI-NVXWUHKLSA-N -2 3 396.871 2.102 20 10 GECDHL COCCOc1ccc(-c2nn[n-]n2)cc1NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000826161791 608136230 /nfs/dbraw/zinc/13/62/30/608136230.db2.gz ADNAYIHPDGJORW-UHFFFAOYSA-N -2 3 386.368 2.118 20 10 GECDHL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808113741 653219065 /nfs/dbraw/zinc/21/90/65/653219065.db2.gz IEURWOGOFVNRSK-UHFFFAOYSA-N -4 3 389.744 2.382 20 10 GECDHL COC(=O)c1ccc([O-])c(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000726787823 651502535 /nfs/dbraw/zinc/50/25/35/651502535.db2.gz SFUGQVWKDGVCOE-XYOKQWHBSA-N -2 3 381.431 2.245 20 10 GECDHL CS(=O)(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)ccc1F ZINC000776751931 653375590 /nfs/dbraw/zinc/37/55/90/653375590.db2.gz YZKNTXRRAVEZTA-UHFFFAOYSA-N -2 3 379.818 2.389 20 10 GECDHL CCCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(S(=O)(=O)NC)c2)cc1 ZINC000790407043 653791038 /nfs/dbraw/zinc/79/10/38/653791038.db2.gz RHWXTAVPFFSTJZ-UHFFFAOYSA-N -2 3 384.479 2.054 20 10 GECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C(=O)[O-])cc1 ZINC000833666066 605185651 /nfs/dbraw/zinc/18/56/51/605185651.db2.gz RPSAGGMXSIDOCF-UHFFFAOYSA-N -2 3 398.462 2.256 20 10 GECDHL O=C([O-])NCCNC(=O)[C@@H]1CCCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000834242099 605566143 /nfs/dbraw/zinc/56/61/43/605566143.db2.gz XGMMBUDTUYOYCG-SNVBAGLBSA-N -2 3 390.267 2.295 20 10 GECDHL O=C([O-])NCCNC(=O)[C@H]1CCCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000834242098 605566199 /nfs/dbraw/zinc/56/61/99/605566199.db2.gz XGMMBUDTUYOYCG-JTQLQIEISA-N -2 3 390.267 2.295 20 10 GECDHL C[N-]S(=O)(=O)c1cc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])co1 ZINC000807840262 653206932 /nfs/dbraw/zinc/20/69/32/653206932.db2.gz WAXQLBXAXYMUCN-UHFFFAOYSA-N -2 3 379.221 2.130 20 10 GECDHL O=C([O-])CCCN1C(=O)C(=Cc2ccc(-c3nnn[n-]3)cc2F)SC1=S ZINC000823387098 607457076 /nfs/dbraw/zinc/45/70/76/607457076.db2.gz CMIISGLNHDUPQQ-XFFZJAGNSA-N -2 3 393.425 2.072 20 10 GECDHL O=C([O-])CCCN1C(=O)C(=Cc2ccc(-c3nn[n-]n3)cc2F)SC1=S ZINC000823387098 607457078 /nfs/dbraw/zinc/45/70/78/607457078.db2.gz CMIISGLNHDUPQQ-XFFZJAGNSA-N -2 3 393.425 2.072 20 10 GECDHL Cc1oc(S(=O)(=O)[N-]Cc2ccc(N3CCSCC3)cc2)cc1C(=O)[O-] ZINC000833027898 601217077 /nfs/dbraw/zinc/21/70/77/601217077.db2.gz ZTGBZDKPJCIDCE-UHFFFAOYSA-N -2 3 396.490 2.318 20 10 GECDHL Cc1oc(S(=O)(=O)[N-][C@H](C)c2ccc(N3CCOCC3)cc2)cc1C(=O)[O-] ZINC000833028746 601219798 /nfs/dbraw/zinc/21/97/98/601219798.db2.gz QMYOGEDSOWIZKG-GFCCVEGCSA-N -2 3 394.449 2.162 20 10 GECDHL CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(O)cc3C(=O)[O-])cc2C[C@H]1C ZINC000377531422 605523303 /nfs/dbraw/zinc/52/33/03/605523303.db2.gz JYOJRNDMZRMROH-SNVBAGLBSA-N -2 3 390.417 2.189 20 10 GECDHL COC(=O)c1ccc(S(=O)(=O)[N-]Cc2cccc(Br)c2[O-])o1 ZINC000766199802 652871340 /nfs/dbraw/zinc/87/13/40/652871340.db2.gz JACUHEFCBRPZKI-UHFFFAOYSA-N -2 3 390.211 2.013 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2C)ccc1[O-] ZINC000790407498 653791149 /nfs/dbraw/zinc/79/11/49/653791149.db2.gz MMJVXAYAHMSCCW-UHFFFAOYSA-N -2 3 390.870 2.063 20 10 GECDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccsc2)cc1OC ZINC000795303030 653944094 /nfs/dbraw/zinc/94/40/94/653944094.db2.gz DGQZDKKKWCDECJ-UHFFFAOYSA-N -2 3 376.481 2.319 20 10 GECDHL O=C([O-])CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739783888 600145210 /nfs/dbraw/zinc/14/52/10/600145210.db2.gz VIAOMNGAMIOIID-UHFFFAOYSA-N -2 3 393.783 2.479 20 10 GECDHL COC(=O)c1ccc([O-])c(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000726787822 651502458 /nfs/dbraw/zinc/50/24/58/651502458.db2.gz SFUGQVWKDGVCOE-WQLSENKSSA-N -2 3 381.431 2.245 20 10 GECDHL O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000805134496 653099892 /nfs/dbraw/zinc/09/98/92/653099892.db2.gz BAAHWKXGWHHRKG-UHFFFAOYSA-N -2 3 378.193 2.481 20 10 GECDHL Cn1nnnc1-c1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808114574 653219045 /nfs/dbraw/zinc/21/90/45/653219045.db2.gz CKEFLXBNBFEGJF-UHFFFAOYSA-N -2 3 383.792 2.176 20 10 GECDHL CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(F)c1 ZINC000776748771 653375735 /nfs/dbraw/zinc/37/57/35/653375735.db2.gz GHLLNVWUEWHMFD-UHFFFAOYSA-N -2 3 394.833 2.357 20 10 GECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)cc1 ZINC000737226200 600890625 /nfs/dbraw/zinc/89/06/25/600890625.db2.gz DGUKSWCPKHAZDK-UHFFFAOYSA-N -2 3 398.462 2.256 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(Cl)c2)ccc1[O-] ZINC000790406684 653791074 /nfs/dbraw/zinc/79/10/74/653791074.db2.gz FCTCVPZZFKSKHZ-UHFFFAOYSA-N -2 3 390.870 2.063 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(C(C)C)c2)ccc1[O-] ZINC000790407792 653791095 /nfs/dbraw/zinc/79/10/95/653791095.db2.gz QWPHNXVSWDOWAU-UHFFFAOYSA-N -2 3 384.479 2.225 20 10 GECDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1nc(-c2ccccn2)cs1 ZINC000737225727 599029510 /nfs/dbraw/zinc/02/95/10/599029510.db2.gz HKBHEDZULOMLNH-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1nc(-c2ccccn2)cs1 ZINC000737225727 599029512 /nfs/dbraw/zinc/02/95/12/599029512.db2.gz HKBHEDZULOMLNH-UHFFFAOYSA-N -2 3 399.461 2.494 20 10 GECDHL Cc1cccn2c(=O)cc(CN(CC(=O)[O-])Cc3cc(Cl)ccc3[O-])nc12 ZINC000738785168 600143126 /nfs/dbraw/zinc/14/31/26/600143126.db2.gz IZBFTBCUTYZLRY-UHFFFAOYSA-N -2 3 387.823 2.449 20 10 GECDHL O=C([O-])CN(CC(=O)NC(=O)Nc1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC000739783594 600144642 /nfs/dbraw/zinc/14/46/42/600144642.db2.gz AUUCYAXYNOVPAI-UHFFFAOYSA-N -2 3 391.811 2.281 20 10 GECDHL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)NCc1cccc(Br)c1[O-] ZINC000280049058 532406420 /nfs/dbraw/zinc/40/64/20/532406420.db2.gz HJBPWSCXZFSMQH-JTQLQIEISA-N -2 3 397.191 2.474 20 10 GECDHL CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2C)cc1 ZINC000737226777 599906340 /nfs/dbraw/zinc/90/63/40/599906340.db2.gz SFJUKSUCWSRYEH-UHFFFAOYSA-N -2 3 398.462 2.256 20 10 GECDHL CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)[O-])=C1COC(=O)c1cc([O-])cs1 ZINC000737505292 600368311 /nfs/dbraw/zinc/36/83/11/600368311.db2.gz HPZACADMBQCJRH-HNNXBMFYSA-N -2 3 388.401 2.346 20 10 GECDHL CC(C)([N-]C(=O)C(F)(F)F)C(=O)NCc1cccc(Br)c1[O-] ZINC000277400158 646413861 /nfs/dbraw/zinc/41/38/61/646413861.db2.gz BEYPXEMNCUIZQE-UHFFFAOYSA-N -2 3 383.164 2.228 20 10 GECDHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc2c1OCCO2 ZINC000776751918 653375628 /nfs/dbraw/zinc/37/56/28/653375628.db2.gz XZPVVZTVHYVYRP-UHFFFAOYSA-N -3 3 385.781 2.316 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2C)ccc1[O-] ZINC000790406734 653791133 /nfs/dbraw/zinc/79/11/33/653791133.db2.gz GDGTYKUGULIEQT-UHFFFAOYSA-N -2 3 390.870 2.063 20 10 GECDHL COC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)ccc1O ZINC000808114204 653219196 /nfs/dbraw/zinc/21/91/96/653219196.db2.gz UKHFNKAHPBHQHZ-UHFFFAOYSA-N -2 3 375.761 2.478 20 10 GECDHL O=C([O-])CN(CC(=O)NCCc1ccc(F)cc1)Cc1cc(Cl)ccc1[O-] ZINC000739783793 600144825 /nfs/dbraw/zinc/14/48/25/600144825.db2.gz KJCXCJMFTNFSRC-UHFFFAOYSA-N -2 3 394.830 2.430 20 10 GECDHL CCn1cc(S(=O)(=O)[N-]Cc2cc(Cl)cc(Cl)c2[O-])c([N+](=O)[O-])n1 ZINC000805135893 653099998 /nfs/dbraw/zinc/09/99/98/653099998.db2.gz VSECSBLNTLXZOK-UHFFFAOYSA-N -2 3 395.224 2.302 20 10 GECDHL CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1F ZINC000776750903 653375614 /nfs/dbraw/zinc/37/56/14/653375614.db2.gz NNYQLFGCOCNLCH-UHFFFAOYSA-N -2 3 379.818 2.389 20 10 GECDHL O=C([O-])CN(CC(=O)N1CCO[C@H]2CCCC[C@@H]21)Cc1cc(Cl)ccc1[O-] ZINC000739783917 600144619 /nfs/dbraw/zinc/14/46/19/600144619.db2.gz ZFUIERNNQYHPDI-RDJZCZTQSA-N -2 3 396.871 2.102 20 10 GECDHL O=C([O-])CN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1cc(Cl)ccc1[O-] ZINC000739783609 600145043 /nfs/dbraw/zinc/14/50/43/600145043.db2.gz BWVLTWMPVQTEDN-UHFFFAOYSA-N -2 3 392.795 2.300 20 10 GECDHL O=C([O-])CCCN1C(=O)C(=Cc2ccc(-c3nnn[n-]3)cc2F)SC1=S ZINC000823387100 607456876 /nfs/dbraw/zinc/45/68/76/607456876.db2.gz CMIISGLNHDUPQQ-YRNVUSSQSA-N -2 3 393.425 2.072 20 10 GECDHL O=C([O-])CCCN1C(=O)C(=Cc2ccc(-c3nn[n-]n3)cc2F)SC1=S ZINC000823387100 607456877 /nfs/dbraw/zinc/45/68/77/607456877.db2.gz CMIISGLNHDUPQQ-YRNVUSSQSA-N -2 3 393.425 2.072 20 10 GECDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C(F)F)cc2)ccc1[O-] ZINC000808110769 653219185 /nfs/dbraw/zinc/21/91/85/653219185.db2.gz ZBGDRNHURRTPQI-UHFFFAOYSA-N -2 3 392.405 2.039 20 10 GECDHL COc1cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)ccc1O ZINC000797820116 654043008 /nfs/dbraw/zinc/04/30/08/654043008.db2.gz HHRSWHHLDADMNC-UHFFFAOYSA-N -2 3 387.797 2.318 20 10 GECDHL O=S(=O)([N-]c1cccc(N2CCCCCC2)c1)c1ccc(-c2nnn[n-]2)nc1 ZINC000738342858 599030507 /nfs/dbraw/zinc/03/05/07/599030507.db2.gz RKNQDGDBNMHBOD-UHFFFAOYSA-N -2 3 399.480 2.443 20 10 GECDHL O=S(=O)([N-]c1cccc(N2CCCCCC2)c1)c1ccc(-c2nn[n-]n2)nc1 ZINC000738342858 599030509 /nfs/dbraw/zinc/03/05/09/599030509.db2.gz RKNQDGDBNMHBOD-UHFFFAOYSA-N -2 3 399.480 2.443 20 10 GECDHL COc1ccccc1CNC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000738135511 600144152 /nfs/dbraw/zinc/14/41/52/600144152.db2.gz ZYFRHAGZUPBXDU-UHFFFAOYSA-N -2 3 392.839 2.257 20 10 GECDHL COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000833715164 605202045 /nfs/dbraw/zinc/20/20/45/605202045.db2.gz PAVBYZFZJWQWTI-UHFFFAOYSA-N -3 3 385.781 2.331 20 10 GECDHL COCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000795343366 653946997 /nfs/dbraw/zinc/94/69/97/653946997.db2.gz IKBHQPXIBNODRV-UHFFFAOYSA-N -2 3 384.841 2.223 20 10 GECDHL COc1ccc(CNC(=O)CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])cc1 ZINC000738002787 600144362 /nfs/dbraw/zinc/14/43/62/600144362.db2.gz ZERDFXLXJLBKND-UHFFFAOYSA-N -2 3 392.839 2.257 20 10 GECDHL NC(=O)c1ccc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])c([N+](=O)[O-])c1 ZINC000739177379 600314521 /nfs/dbraw/zinc/31/45/21/600314521.db2.gz MMRGEJIUKLDPRQ-UHFFFAOYSA-N -2 3 393.783 2.140 20 10 GECDHL Cn1cnc(S(=O)(=O)[N-]Cc2cccc(Br)c2[O-])c1Cl ZINC000766199769 652871309 /nfs/dbraw/zinc/87/13/09/652871309.db2.gz IAMYXDKERINRLA-UHFFFAOYSA-N -2 3 380.651 2.020 20 10 GECDHL C[N-]S(=O)(=O)c1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])o1 ZINC000807837845 653206607 /nfs/dbraw/zinc/20/66/07/653206607.db2.gz DGAUVYZVILFDEP-UHFFFAOYSA-N -2 3 379.221 2.130 20 10 GECDHL C[N-]S(=O)(=O)c1cc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])c(C)o1 ZINC000807840254 653207095 /nfs/dbraw/zinc/20/70/95/653207095.db2.gz VTEMDYZNTYJCFT-UHFFFAOYSA-N -2 3 393.248 2.439 20 10 GECDHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1 ZINC000808115443 653219719 /nfs/dbraw/zinc/21/97/19/653219719.db2.gz DMONYDSREGUZAN-UHFFFAOYSA-N -3 3 375.761 2.449 20 10 GECDHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1F ZINC000776748789 653375541 /nfs/dbraw/zinc/37/55/41/653375541.db2.gz HBEVPEFEWGNAIN-UHFFFAOYSA-N -3 3 375.761 2.449 20 10 GECDHL CNS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1C ZINC000794591729 653913100 /nfs/dbraw/zinc/91/31/00/653913100.db2.gz DLHBEFGBXWLQHZ-UHFFFAOYSA-N -2 3 390.870 2.063 20 10 GECDHL O=S(=O)([N-]c1cccc(N2CCCC2)c1)c1ccc(-c2nnn[n-]2)cc1F ZINC000738342167 598910657 /nfs/dbraw/zinc/91/06/57/598910657.db2.gz NIAGFTQBDLQURI-UHFFFAOYSA-N -2 3 388.428 2.407 20 10 GECDHL O=S(=O)([N-]c1cccc(N2CCCC2)c1)c1ccc(-c2nn[n-]n2)cc1F ZINC000738342167 598910658 /nfs/dbraw/zinc/91/06/58/598910658.db2.gz NIAGFTQBDLQURI-UHFFFAOYSA-N -2 3 388.428 2.407 20 10 GECDHL CS(=O)(=O)Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1 ZINC000776748799 653375605 /nfs/dbraw/zinc/37/56/05/653375605.db2.gz IMYMTRSROMPFOP-UHFFFAOYSA-N -2 3 375.855 2.391 20 10 GECDHL COC(=O)c1nscc1S(=O)(=O)[N-]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000805134470 653099810 /nfs/dbraw/zinc/09/98/10/653099810.db2.gz AGKLYKGGLKCBFA-UHFFFAOYSA-N -2 3 397.261 2.421 20 10 GECDHL CC1CCN(c2cccc([N-]S(=O)(=O)c3ccc(-c4nnn[n-]4)nc3)c2)CC1 ZINC000736279073 598911241 /nfs/dbraw/zinc/91/12/41/598911241.db2.gz KLIRCUHERJXTKB-UHFFFAOYSA-N -2 3 399.480 2.299 20 10 GECDHL CC1CCN(c2cccc([N-]S(=O)(=O)c3ccc(-c4nn[n-]n4)nc3)c2)CC1 ZINC000736279073 598911242 /nfs/dbraw/zinc/91/12/42/598911242.db2.gz KLIRCUHERJXTKB-UHFFFAOYSA-N -2 3 399.480 2.299 20 10 GECDHL O=C([O-])CN(CC(=O)NCc1ccc(F)cc1)Cc1cc(Cl)ccc1[O-] ZINC000739783601 600174218 /nfs/dbraw/zinc/17/42/18/600174218.db2.gz BDJWTORKKNAYHI-UHFFFAOYSA-N -2 3 380.803 2.388 20 10 GECDHL O=C([O-])/C=C/c1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)c([N+](=O)[O-])c1 ZINC000833195692 601592552 /nfs/dbraw/zinc/59/25/52/601592552.db2.gz IXYNJLVDHCNNNS-KRXBUXKQSA-N -2 3 397.387 2.361 20 10 GECDHL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)ccc1O ZINC000767736949 652947114 /nfs/dbraw/zinc/94/71/14/652947114.db2.gz JTJFSMNRLUTAGG-UHFFFAOYSA-N -3 3 389.744 2.382 20 10 GECDHL