smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@](COC)(NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC001595193419 979887791 /nfs/dbraw/zinc/88/77/91/979887791.db2.gz KQCYUSITNRIXJI-CQSZACIVSA-N -2 3 360.388 0.373 20 10 FCCDHL CCOC[C@@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001596876073 985724529 /nfs/dbraw/zinc/72/45/29/985724529.db2.gz SMDXYVQWPOVLMI-NSHDSACASA-N -2 3 360.388 0.325 20 10 FCCDHL CN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2n[n-]c(C3=S=CC=C3)n2)o1 ZINC000917128318 667061396 /nfs/dbraw/zinc/06/13/96/667061396.db2.gz SHBWABQVULOMIK-UHFFFAOYSA-N -2 3 367.412 0.526 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC([C@@H](O)C(=O)[O-])CC2)c1 ZINC000833738016 669937744 /nfs/dbraw/zinc/93/77/44/669937744.db2.gz PGSMRORFIQYFAP-CYBMUJFWSA-N -2 3 372.399 0.061 20 10 FCCDHL Cn1ccnc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541950 1206482286 /nfs/dbraw/zinc/48/22/86/1206482286.db2.gz NDQFICZSEJQJMU-ZCFIWIBFSA-N -2 3 371.305 0.952 20 10 FCCDHL O=C(NCc1c[nH]cn1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542906 1206482549 /nfs/dbraw/zinc/48/25/49/1206482549.db2.gz ZFKQWZHKAPZFMQ-SSDOTTSWSA-N -2 3 371.305 0.619 20 10 FCCDHL Cn1c(=O)[nH]c(NCc2ccc3cccnc3c2[O-])c(-c2nnn[n-]2)c1=O ZINC001606206406 1288211173 /nfs/dbraw/zinc/21/11/73/1288211173.db2.gz XAILFPNQQZANEX-UHFFFAOYSA-N -2 3 366.341 0.532 20 10 FCCDHL Cn1c(=O)[nH]c(NCc2ccc3cccnc3c2[O-])c(-c2nn[n-]n2)c1=O ZINC001606206406 1288211178 /nfs/dbraw/zinc/21/11/78/1288211178.db2.gz XAILFPNQQZANEX-UHFFFAOYSA-N -2 3 366.341 0.532 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H](CC(=O)[O-])C2CC2)c1 ZINC001599760468 992114239 /nfs/dbraw/zinc/11/42/39/992114239.db2.gz GUBMGXFOZLYHPY-JTQLQIEISA-N -2 3 356.400 0.994 20 10 FCCDHL CO[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@](C)(C(=O)[O-])C1 ZINC001599131481 997954522 /nfs/dbraw/zinc/95/45/22/997954522.db2.gz SZDHWSUENGHLNS-ZUZCIYMTSA-N -2 3 372.399 0.468 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H](CC(F)F)C(=O)[O-])c1 ZINC000833738485 604739881 /nfs/dbraw/zinc/73/98/81/604739881.db2.gz XSAIRCQQMFNJRB-QMMMGPOBSA-N -2 3 352.315 0.602 20 10 FCCDHL O=C(NC1=CCOC1=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558695 1206481762 /nfs/dbraw/zinc/48/17/62/1206481762.db2.gz QDEWBHUCJQWUKN-YFKPBYRVSA-N -2 3 373.273 0.137 20 10 FCCDHL COCCCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541523 1206482392 /nfs/dbraw/zinc/48/23/92/1206482392.db2.gz JNHZRXBHMNFSKW-SSDOTTSWSA-N -2 3 363.322 0.733 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1cc([O-])ccc1C(=O)c1ccc([O-])c(O)c1 ZINC001231341638 1226104937 /nfs/dbraw/zinc/10/49/37/1226104937.db2.gz OUUXUYTWYSNUGX-CYBMUJFWSA-N -3 3 362.290 0.775 20 10 FCCDHL O=C(NCc1nnn[n-]1)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC001152608776 1222951996 /nfs/dbraw/zinc/95/19/96/1222951996.db2.gz CADLFMXFBLJAEN-UHFFFAOYSA-N -2 3 365.305 0.316 20 10 FCCDHL Cn1[n-]nnc1=NC(=O)c1n[nH]c2c1CN(Cc1cc(Cl)ccc1[O-])C2 ZINC001279982773 1260978537 /nfs/dbraw/zinc/97/85/37/1260978537.db2.gz XZGHLPWFHNDVTM-UHFFFAOYSA-N -2 3 374.792 0.482 20 10 FCCDHL CCOC[C@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001596876072 985724251 /nfs/dbraw/zinc/72/42/51/985724251.db2.gz SMDXYVQWPOVLMI-LLVKDONJSA-N -2 3 360.388 0.325 20 10 FCCDHL COc1ccc(N2CC[C@H]([N-]S(=O)(=O)c3n[nH]cc3C(=O)[O-])C2)cc1 ZINC001599586940 993626138 /nfs/dbraw/zinc/62/61/38/993626138.db2.gz YFKJYIGRDRBKLQ-JTQLQIEISA-N -2 3 366.399 0.674 20 10 FCCDHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)ccc1O ZINC000823387733 606866965 /nfs/dbraw/zinc/86/69/65/606866965.db2.gz WGGPUWUMBMLDRI-UHFFFAOYSA-N -3 3 362.327 0.466 20 10 FCCDHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)ccc1O ZINC000823387733 606866966 /nfs/dbraw/zinc/86/69/66/606866966.db2.gz WGGPUWUMBMLDRI-UHFFFAOYSA-N -3 3 362.327 0.466 20 10 FCCDHL CC(=O)CN(C)C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185549148 1206481885 /nfs/dbraw/zinc/48/18/85/1206481885.db2.gz STKXVLJCDQRNOP-ZETCQYMHSA-N -2 3 361.306 0.627 20 10 FCCDHL Cn1cnc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185542628 1206482540 /nfs/dbraw/zinc/48/25/40/1206482540.db2.gz VLWILKOKUICMPI-YFKPBYRVSA-N -2 3 372.293 0.347 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCOC[C@H]2CC(=O)[O-])c1 ZINC001599761192 992124478 /nfs/dbraw/zinc/12/44/78/992124478.db2.gz QGVOMAKCJWLGDJ-SNVBAGLBSA-N -2 3 358.372 0.079 20 10 FCCDHL Cn1ccc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185541947 1206482320 /nfs/dbraw/zinc/48/23/20/1206482320.db2.gz NDLYXLFXRZUKFI-LURJTMIESA-N -2 3 371.305 0.952 20 10 FCCDHL O=C(NCC1OCCO1)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152610536 1222951965 /nfs/dbraw/zinc/95/19/65/1222951965.db2.gz ZEUSGZONVWMWEB-UHFFFAOYSA-N -2 3 369.329 0.976 20 10 FCCDHL CNOCCNC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152609114 1222952025 /nfs/dbraw/zinc/95/20/25/1222952025.db2.gz HVLPWWNGJXJTPV-UHFFFAOYSA-N -2 3 356.334 0.754 20 10 FCCDHL COC(=O)c1cc(-c2nnn[n-]2)c(=O)n(CC(=O)c2ccc([O-])c(O)c2)c1 ZINC001604964210 1287821734 /nfs/dbraw/zinc/82/17/34/1287821734.db2.gz JGAUAJGZFCCWDL-UHFFFAOYSA-N -2 3 371.309 0.109 20 10 FCCDHL COC(=O)c1cc(-c2nn[n-]n2)c(=O)n(CC(=O)c2ccc([O-])c(O)c2)c1 ZINC001604964210 1287821737 /nfs/dbraw/zinc/82/17/37/1287821737.db2.gz JGAUAJGZFCCWDL-UHFFFAOYSA-N -2 3 371.309 0.109 20 10 FCCDHL O=C(Nc1ccc2c(c1)S(=O)(=O)[N-]C2=O)c1cc(O)c([O-])c(O)c1 ZINC001148585888 849615651 /nfs/dbraw/zinc/61/56/51/849615651.db2.gz CLCDUEQNVWZEQZ-UHFFFAOYSA-N -2 3 350.308 0.488 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)c1 ZINC000832699603 601760094 /nfs/dbraw/zinc/76/00/94/601760094.db2.gz MLQBAMNIJGQTOG-JTQLQIEISA-N -2 3 358.372 0.079 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCCN(C(=O)[O-])C2)c1 ZINC000738164814 603272593 /nfs/dbraw/zinc/27/25/93/603272593.db2.gz ZNQKBDNJOWEGGC-SNVBAGLBSA-N -2 3 357.388 0.636 20 10 FCCDHL O=C(NC[C@@H](O)CF)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559707 1206481994 /nfs/dbraw/zinc/48/19/94/1206481994.db2.gz ZNDMTKAJFCADNL-NTSWFWBYSA-N -2 3 367.285 0.026 20 10 FCCDHL O=C(Nc1c[nH]cn1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542121 1206482433 /nfs/dbraw/zinc/48/24/33/1206482433.db2.gz PGJXPNSTWBHYRV-RXMQYKEDSA-N -2 3 357.278 0.942 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1c(O)c([O-])ccc1C(=O)c1ccc([O-])cc1 ZINC001228113990 1225895188 /nfs/dbraw/zinc/89/51/88/1225895188.db2.gz GSEJVHATNNEPFH-GFCCVEGCSA-N -3 3 362.290 0.775 20 10 FCCDHL O=C(CCO)CNC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152609166 1222951749 /nfs/dbraw/zinc/95/17/49/1222951749.db2.gz IOTLRFNEQPAEGO-UHFFFAOYSA-N -2 3 369.329 0.555 20 10 FCCDHL O=C(NC[C@H](O)CF)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152611402 1222953030 /nfs/dbraw/zinc/95/30/30/1222953030.db2.gz YHGYEQNEDIBPPW-SECBINFHSA-N -2 3 359.309 0.933 20 10 FCCDHL Cc1[n-][nH]c2ncnc(=NC(=O)c3cc4cc(O)c([O-])cc4oc3=O)c1-2 ZINC001155222435 1223029182 /nfs/dbraw/zinc/02/91/82/1223029182.db2.gz OTTMKJFQOLCAPC-UHFFFAOYSA-N -2 3 353.294 0.805 20 10 FCCDHL O=C([O-])[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1cc(F)cc(F)c1[O-] ZINC001602199756 1286965633 /nfs/dbraw/zinc/96/56/33/1286965633.db2.gz RBLLBYITGXERCC-ONGXEEELSA-N -2 3 355.297 0.250 20 10 FCCDHL O=C([O-])[C@H]1CS(=O)(=O)CCN1Cc1c([O-])cccc1Br ZINC001606057123 973174153 /nfs/dbraw/zinc/17/41/53/973174153.db2.gz MWFNWISVWPFPHK-SNVBAGLBSA-N -2 3 364.217 0.838 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCOC[C@@H]2CC(=O)[O-])c1 ZINC001599761188 992124323 /nfs/dbraw/zinc/12/43/23/992124323.db2.gz QGVOMAKCJWLGDJ-JTQLQIEISA-N -2 3 358.372 0.079 20 10 FCCDHL COc1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3n[nH]cc3C(=O)[O-])C2)cc1 ZINC001599586941 993626367 /nfs/dbraw/zinc/62/63/67/993626367.db2.gz YFKJYIGRDRBKLQ-SNVBAGLBSA-N -2 3 366.399 0.674 20 10 FCCDHL COCCN(CCC(=O)[O-])C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001594007960 997431285 /nfs/dbraw/zinc/43/12/85/997431285.db2.gz CSGYAEPRIWSNLF-UHFFFAOYSA-N -2 3 360.388 0.327 20 10 FCCDHL CCn1c(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n[n-]c1=S ZINC000066636624 488334021 /nfs/dbraw/zinc/33/40/21/488334021.db2.gz IQTGNIZBKDGVDB-UHFFFAOYSA-N -2 3 371.444 0.968 20 10 FCCDHL CN1CC(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185552133 1206481908 /nfs/dbraw/zinc/48/19/08/1206481908.db2.gz CQHRUBYQGZADFZ-SSDOTTSWSA-N -2 3 360.322 0.010 20 10 FCCDHL O=C(NC[C@H](O)CF)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559714 1206481971 /nfs/dbraw/zinc/48/19/71/1206481971.db2.gz ZNDMTKAJFCADNL-PHDIDXHHSA-N -2 3 367.285 0.026 20 10 FCCDHL O=C(NCC1CC(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554026 1206482019 /nfs/dbraw/zinc/48/20/19/1206482019.db2.gz VIBWJDQAOAIDNE-MRVPVSSYSA-N -2 3 373.317 0.675 20 10 FCCDHL Cc1nonc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542105 1206482260 /nfs/dbraw/zinc/48/22/60/1206482260.db2.gz OUPPMYFMGCUWGG-RXMQYKEDSA-N -2 3 373.277 0.910 20 10 FCCDHL CN(C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)C1COC1 ZINC001185546983 1206482683 /nfs/dbraw/zinc/48/26/83/1206482683.db2.gz GETMAPINOZESFU-ZETCQYMHSA-N -2 3 361.306 0.437 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1cccc2c1C(=O)c1cccc([O-])c1C2=O ZINC001229187352 1225987514 /nfs/dbraw/zinc/98/75/14/1225987514.db2.gz ZIDPNXDDNPUQRB-LLVKDONJSA-N -2 3 356.286 0.909 20 10 FCCDHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C(N)=O ZINC000392296569 836059966 /nfs/dbraw/zinc/05/99/66/836059966.db2.gz UAWPVLCXKVKSCX-UHFFFAOYSA-N -2 3 366.351 0.999 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cn(C)cn2)cc1OC ZINC000751273518 836476352 /nfs/dbraw/zinc/47/63/52/836476352.db2.gz VVSHEJXOVUTRGZ-UHFFFAOYSA-N -2 3 374.444 0.991 20 10 FCCDHL C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H](C(=O)[O-])O1 ZINC001599862694 989196003 /nfs/dbraw/zinc/19/60/03/989196003.db2.gz RXVJKKGFLADTDZ-PELKAZGASA-N -2 3 358.372 0.078 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccnn2C)cc1OC ZINC000263830662 229318929 /nfs/dbraw/zinc/31/89/29/229318929.db2.gz AYBITPPXAHXNOU-UHFFFAOYSA-N -2 3 374.444 0.991 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2(C(=O)[O-])CCOCC2)c1 ZINC000833738202 605136948 /nfs/dbraw/zinc/13/69/48/605136948.db2.gz SLEVLVPTPZYXFO-UHFFFAOYSA-N -2 3 372.399 0.375 20 10 FCCDHL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-n2cnnn2)cc1 ZINC000776434937 668261358 /nfs/dbraw/zinc/26/13/58/668261358.db2.gz RUHUEGIUBDBXOP-UHFFFAOYSA-N -2 3 361.339 0.867 20 10 FCCDHL CO[C@@H](C)CNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554071 1206481782 /nfs/dbraw/zinc/48/17/82/1206481782.db2.gz WCJGUDQHBGLASO-NKWVEPMBSA-N -2 3 363.322 0.731 20 10 FCCDHL O=C(NC[C@@H](O)CF)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559721 1206482026 /nfs/dbraw/zinc/48/20/26/1206482026.db2.gz ZNDMTKAJFCADNL-WDSKDSINSA-N -2 3 367.285 0.026 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1cccc2c1C(=O)c1c([O-])cccc1C2=O ZINC001226380537 1225841818 /nfs/dbraw/zinc/84/18/18/1225841818.db2.gz XPIPAXJJJCHBFJ-NSHDSACASA-N -2 3 356.286 0.909 20 10 FCCDHL Cn1[nH]cnc1=NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152602231 1222951683 /nfs/dbraw/zinc/95/16/83/1222951683.db2.gz RTNHLGNIYKBFLC-UHFFFAOYSA-N -2 3 364.317 0.676 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2(CC(=O)[O-])CCOCC2)c1 ZINC000833738229 604723388 /nfs/dbraw/zinc/72/33/88/604723388.db2.gz USHGSIXERAJZBY-UHFFFAOYSA-N -2 3 372.399 0.517 20 10 FCCDHL O=C(NCC1CC(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554027 1206481770 /nfs/dbraw/zinc/48/17/70/1206481770.db2.gz VIBWJDQAOAIDNE-QMMMGPOBSA-N -2 3 373.317 0.675 20 10 FCCDHL O=C(N[C@H]1[C@@H]2COC[C@@H]21)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185557265 1206481925 /nfs/dbraw/zinc/48/19/25/1206481925.db2.gz AYNMKDPLCSLIJH-HYJDLGQTSA-N -2 3 373.317 0.341 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H](CC(F)(F)F)C(=O)[O-])c1 ZINC001610375883 1289474286 /nfs/dbraw/zinc/47/42/86/1289474286.db2.gz BZLWEWUPTJQAHO-QMMMGPOBSA-N -2 3 370.305 0.899 20 10 FCCDHL C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1nn(C)cc1[O-] ZINC001158308332 850035944 /nfs/dbraw/zinc/03/59/44/850035944.db2.gz VRIMQSBXTFOKAK-MRVPVSSYSA-N -2 3 354.388 0.694 20 10 FCCDHL O=C([O-])[C@@H]1CS(=O)(=O)CCN1Cc1c([O-])cccc1Br ZINC001606057122 973173701 /nfs/dbraw/zinc/17/37/01/973173701.db2.gz MWFNWISVWPFPHK-JTQLQIEISA-N -2 3 364.217 0.838 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2(C(=O)[O-])CCOCC2)c1 ZINC001574247499 960491717 /nfs/dbraw/zinc/49/17/17/960491717.db2.gz CSVNPEDDTFORMA-UHFFFAOYSA-N -2 3 358.372 0.127 20 10 FCCDHL Cn1ncc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185540618 1206482375 /nfs/dbraw/zinc/48/23/75/1206482375.db2.gz CHNAUNGNXSHNFN-YFKPBYRVSA-N -2 3 372.293 0.347 20 10 FCCDHL CN(C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)C1COC1 ZINC001185546973 1206482661 /nfs/dbraw/zinc/48/26/61/1206482661.db2.gz GETMAPINOZESFU-SSDOTTSWSA-N -2 3 361.306 0.437 20 10 FCCDHL CNC(=O)[C@H](C)NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152610252 1222951394 /nfs/dbraw/zinc/95/13/94/1222951394.db2.gz TWHVJQHYQMMWEG-QMMMGPOBSA-N -2 3 368.345 0.738 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cn[nH]c2)cc1OC ZINC000299172818 489413477 /nfs/dbraw/zinc/41/34/77/489413477.db2.gz YOUGFWZQLZSTDD-UHFFFAOYSA-N -2 3 360.417 0.981 20 10 FCCDHL CC(C)OC[C@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000833505181 604732730 /nfs/dbraw/zinc/73/27/30/604732730.db2.gz WZZLQKRDIRCVBW-GFCCVEGCSA-N -2 3 374.415 0.714 20 10 FCCDHL O=C(NCc1cc[nH]n1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185553316 1206481900 /nfs/dbraw/zinc/48/19/00/1206481900.db2.gz OSXUJXLEIKYZED-SSDOTTSWSA-N -2 3 371.305 0.619 20 10 FCCDHL CN(C[C@H](O)CO)C(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152603452 1222952225 /nfs/dbraw/zinc/95/22/25/1222952225.db2.gz KRCAUZQSOYGDMT-JTQLQIEISA-N -2 3 371.345 0.298 20 10 FCCDHL O=C([O-])[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1cc(Cl)c(F)cc1[O-] ZINC001602200098 1286965410 /nfs/dbraw/zinc/96/54/10/1286965410.db2.gz ZCUXMCOEHXELCT-KWQFWETISA-N -2 3 371.752 0.764 20 10 FCCDHL Cn1c(CCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n[n-]c1=S ZINC000067119025 488344365 /nfs/dbraw/zinc/34/43/65/488344365.db2.gz BKFRAOWEFLYKIR-UHFFFAOYSA-N -2 3 371.444 0.527 20 10 FCCDHL CN1CC(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185552140 1206481830 /nfs/dbraw/zinc/48/18/30/1206481830.db2.gz CQHRUBYQGZADFZ-ZETCQYMHSA-N -2 3 360.322 0.010 20 10 FCCDHL CC[C@@](COC)(NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC001595193418 979887648 /nfs/dbraw/zinc/88/76/48/979887648.db2.gz KQCYUSITNRIXJI-AWEZNQCLSA-N -2 3 360.388 0.373 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H](C(=O)[O-])[C@H]2CCOC2)c1 ZINC001599761651 992130224 /nfs/dbraw/zinc/13/02/24/992130224.db2.gz XIPUAYVRXNZNDT-JOYOIKCWSA-N -2 3 372.399 0.231 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2(C(=O)[O-])CCSCC2)c1 ZINC000833737170 604738691 /nfs/dbraw/zinc/73/86/91/604738691.db2.gz CEDUVTDGDLXFPU-UHFFFAOYSA-N -2 3 374.440 0.844 20 10 FCCDHL O=C(NCc1cc[nH]n1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185553317 1206482061 /nfs/dbraw/zinc/48/20/61/1206482061.db2.gz OSXUJXLEIKYZED-ZETCQYMHSA-N -2 3 371.305 0.619 20 10 FCCDHL Cn1cncc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541910 1206482428 /nfs/dbraw/zinc/48/24/28/1206482428.db2.gz MKVCBTXICJUXGC-LURJTMIESA-N -2 3 371.305 0.952 20 10 FCCDHL CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC001588902820 1282724941 /nfs/dbraw/zinc/72/49/41/1282724941.db2.gz YVAIPOMBOZTKPW-UHFFFAOYSA-N -2 3 360.355 0.971 20 10 FCCDHL CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC001588902820 1282724945 /nfs/dbraw/zinc/72/49/45/1282724945.db2.gz YVAIPOMBOZTKPW-UHFFFAOYSA-N -2 3 360.355 0.971 20 10 FCCDHL Cn1nncc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542349 1206482241 /nfs/dbraw/zinc/48/22/41/1206482241.db2.gz RDCRHTVCVLXFRG-RXMQYKEDSA-N -2 3 372.293 0.347 20 10 FCCDHL CN1CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185541241 1206482410 /nfs/dbraw/zinc/48/24/10/1206482410.db2.gz HPUHTPHPXKXEMP-MRVPVSSYSA-N -2 3 374.349 0.354 20 10 FCCDHL CO[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@](C)(C(=O)[O-])C1 ZINC001599131477 997953183 /nfs/dbraw/zinc/95/31/83/997953183.db2.gz SZDHWSUENGHLNS-BONVTDFDSA-N -2 3 372.399 0.468 20 10 FCCDHL CCc1nn(CC(=O)c2ccc([O-])c(O)c2)c(=O)c(-c2nnn[n-]2)c1CC ZINC000736706702 598642438 /nfs/dbraw/zinc/64/24/38/598642438.db2.gz ZAUJPTPANYCRAD-UHFFFAOYSA-N -2 3 370.369 0.842 20 10 FCCDHL CCc1nn(CC(=O)c2ccc([O-])c(O)c2)c(=O)c(-c2nn[n-]n2)c1CC ZINC000736706702 598642440 /nfs/dbraw/zinc/64/24/40/598642440.db2.gz ZAUJPTPANYCRAD-UHFFFAOYSA-N -2 3 370.369 0.842 20 10 FCCDHL O=S(=O)([N-]c1cc(-c2nn[n-]n2)ccc1O)c1cccc2nonc21 ZINC000823582868 607003081 /nfs/dbraw/zinc/00/30/81/607003081.db2.gz CILFRFINWPRPPI-UHFFFAOYSA-N -2 3 359.327 0.909 20 10 FCCDHL CCOC(=O)c1cnc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[n-]1 ZINC000774293266 668143809 /nfs/dbraw/zinc/14/38/09/668143809.db2.gz RSOCXTWKFANDBO-UHFFFAOYSA-N -2 3 368.371 0.916 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2(c3nnn[n-]3)CCCC2)c1 ZINC000769869569 668159709 /nfs/dbraw/zinc/15/97/09/668159709.db2.gz BAGOYAZDVHYTNT-UHFFFAOYSA-N -2 3 366.403 0.476 20 10 FCCDHL CN1CC(NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)C1 ZINC001152609403 1222951331 /nfs/dbraw/zinc/95/13/31/1222951331.db2.gz KBELBDSAIQNRJF-UHFFFAOYSA-N -2 3 352.346 0.917 20 10 FCCDHL Cn1nccc1[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC001601033795 970914215 /nfs/dbraw/zinc/91/42/15/970914215.db2.gz CKYZJRSEXRSKJT-LBPRGKRZSA-N -2 3 368.371 0.053 20 10 FCCDHL CNC(=O)Cc1noc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])n1 ZINC000830997268 601381163 /nfs/dbraw/zinc/38/11/63/601381163.db2.gz UPAOENCWMLYSCS-UHFFFAOYSA-N -2 3 368.777 0.804 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCSC[C@H]2CC(=O)[O-])c1 ZINC000833737139 604715851 /nfs/dbraw/zinc/71/58/51/604715851.db2.gz AHAYGCAZBXCBLZ-SNVBAGLBSA-N -2 3 374.440 0.796 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N(CC(=O)[O-])C2CCOCC2)c1 ZINC000833737141 604720497 /nfs/dbraw/zinc/72/04/97/604720497.db2.gz ALRFKCNGCUOFRN-UHFFFAOYSA-N -2 3 372.399 0.470 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2c[nH]cn2)cc1OC ZINC000736539074 667114753 /nfs/dbraw/zinc/11/47/53/667114753.db2.gz HESVPLRENIHGQC-UHFFFAOYSA-N -2 3 360.417 0.981 20 10 FCCDHL Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)NCc3nnn[n-]3)cc12 ZINC001184362646 1206468743 /nfs/dbraw/zinc/46/87/43/1206468743.db2.gz SQABCQKIIWNMJF-UHFFFAOYSA-N -2 3 358.358 0.068 20 10 FCCDHL Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)NCc3nn[n-]n3)cc12 ZINC001184362646 1206468745 /nfs/dbraw/zinc/46/87/45/1206468745.db2.gz SQABCQKIIWNMJF-UHFFFAOYSA-N -2 3 358.358 0.068 20 10 FCCDHL CO[C@@H](C)CNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554070 1206482001 /nfs/dbraw/zinc/48/20/01/1206482001.db2.gz WCJGUDQHBGLASO-BQBZGAKWSA-N -2 3 363.322 0.731 20 10 FCCDHL Cn1ccc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185541948 1206482352 /nfs/dbraw/zinc/48/23/52/1206482352.db2.gz NDLYXLFXRZUKFI-ZCFIWIBFSA-N -2 3 371.305 0.952 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1ccc([O-])c2c1C(=O)c1ccccc1C2=O ZINC001228210956 1225900363 /nfs/dbraw/zinc/90/03/63/1225900363.db2.gz KSHMLWMUNQJDPZ-NSHDSACASA-N -2 3 356.286 0.909 20 10 FCCDHL COC(=O)CNC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152608762 1222951878 /nfs/dbraw/zinc/95/18/78/1222951878.db2.gz BQQJYXQGGBBBFR-UHFFFAOYSA-N -2 3 355.302 0.776 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2cnn(C)c2)cc1OC ZINC000298864187 489375542 /nfs/dbraw/zinc/37/55/42/489375542.db2.gz QNYMYABCMRZVLY-UHFFFAOYSA-N -2 3 374.444 0.991 20 10 FCCDHL CCS(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccn(C)n2)cc1OC ZINC000727356513 665033183 /nfs/dbraw/zinc/03/31/83/665033183.db2.gz GLWGYNOFWUZHAC-UHFFFAOYSA-N -2 3 374.444 0.991 20 10 FCCDHL COCCN1C(=O)C(=CNc2cc([N+](=O)[O-])ccc2[O-])C(=O)[N-]C1=S ZINC000920978728 667262868 /nfs/dbraw/zinc/26/28/68/667262868.db2.gz HRKXTQFDEQZMCR-VQHVLOKHSA-N -2 3 366.355 0.486 20 10 FCCDHL O=C(N[C@H]1C[C@H](O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185552553 1206482030 /nfs/dbraw/zinc/48/20/30/1206482030.db2.gz HZHYIJKLNBBSQD-FSDSQADBSA-N -2 3 361.306 0.219 20 10 FCCDHL Cc1nonc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542114 1206482383 /nfs/dbraw/zinc/48/23/83/1206482383.db2.gz OUPPMYFMGCUWGG-YFKPBYRVSA-N -2 3 373.277 0.910 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H](C(=O)[O-])[C@@H]2CCOC2)c1 ZINC001599761647 992130147 /nfs/dbraw/zinc/13/01/47/992130147.db2.gz XIPUAYVRXNZNDT-BXKDBHETSA-N -2 3 372.399 0.231 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H](C(=O)[O-])[C@H]2CCOC2)c1 ZINC001599761649 992130244 /nfs/dbraw/zinc/13/02/44/992130244.db2.gz XIPUAYVRXNZNDT-CABZTGNLSA-N -2 3 372.399 0.231 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@]2(C(=O)[O-])CCSC2)c1 ZINC000833737982 604738633 /nfs/dbraw/zinc/73/86/33/604738633.db2.gz OZIDVIAURWFTRL-ZDUSSCGKSA-N -2 3 360.413 0.454 20 10 FCCDHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(-n3cnnn3)cc2)ccc1O ZINC000757658252 667731422 /nfs/dbraw/zinc/73/14/22/667731422.db2.gz YGCJZUVGZBFVPA-UHFFFAOYSA-N -2 3 361.339 0.867 20 10 FCCDHL O=C(NCc1c[nH]cn1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542907 1206482671 /nfs/dbraw/zinc/48/26/71/1206482671.db2.gz ZFKQWZHKAPZFMQ-ZETCQYMHSA-N -2 3 371.305 0.619 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1cccc2c1C(=O)c1c([O-])cccc1C2=O ZINC001226380535 1225842003 /nfs/dbraw/zinc/84/20/03/1225842003.db2.gz XPIPAXJJJCHBFJ-LLVKDONJSA-N -2 3 356.286 0.909 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1cc([O-])ccc1C(=O)c1ccc([O-])c(O)c1 ZINC001231341642 1226104749 /nfs/dbraw/zinc/10/47/49/1226104749.db2.gz OUUXUYTWYSNUGX-ZDUSSCGKSA-N -3 3 362.290 0.775 20 10 FCCDHL NC(=O)C1(NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)CC1 ZINC001152606276 1222952150 /nfs/dbraw/zinc/95/21/50/1222952150.db2.gz AHWNXLPOGQRRQL-UHFFFAOYSA-N -2 3 366.329 0.621 20 10 FCCDHL COc1c([O-])c(CN2CCC[C@H]2C(=O)NCC(=O)[O-])ccc1[N+](=O)[O-] ZINC001607050535 1288618479 /nfs/dbraw/zinc/61/84/79/1288618479.db2.gz PPCYNHNEBMUODN-NSHDSACASA-N -2 3 353.331 0.474 20 10 FCCDHL NC(=O)Cn1cc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])nn1 ZINC001608236544 1288798596 /nfs/dbraw/zinc/79/85/96/1288798596.db2.gz ATHSJVGDRPDVPO-UHFFFAOYSA-N -2 3 353.766 0.209 20 10 FCCDHL CO[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@](C)(C(=O)[O-])C1 ZINC001599131480 997954611 /nfs/dbraw/zinc/95/46/11/997954611.db2.gz SZDHWSUENGHLNS-MEBBXXQBSA-N -2 3 372.399 0.468 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccc(C(=O)[O-])o2)c1 ZINC000738164502 600535879 /nfs/dbraw/zinc/53/58/79/600535879.db2.gz SHJRKCKNGIXDFB-UHFFFAOYSA-N -2 3 354.340 0.985 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCO[C@H](CC(=O)[O-])C2)c1 ZINC000832699606 601759987 /nfs/dbraw/zinc/75/99/87/601759987.db2.gz MLQBAMNIJGQTOG-SNVBAGLBSA-N -2 3 358.372 0.079 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@@H](c3nnn[n-]3)C2)c1 ZINC000763236570 667946974 /nfs/dbraw/zinc/94/69/74/667946974.db2.gz ZMSRTLIKCCXZFV-SECBINFHSA-N -2 3 366.403 0.297 20 10 FCCDHL O=C(Nc1cc[nH]n1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185540530 1206482399 /nfs/dbraw/zinc/48/23/99/1206482399.db2.gz AEYJWPQDDVBLKP-YFKPBYRVSA-N -2 3 357.278 0.942 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1cccc2c1C(=O)c1cccc([O-])c1C2=O ZINC001229187363 1225987762 /nfs/dbraw/zinc/98/77/62/1225987762.db2.gz ZIDPNXDDNPUQRB-NSHDSACASA-N -2 3 356.286 0.909 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@]2(CC(=O)[O-])CCCOC2)c1 ZINC001599761153 992123698 /nfs/dbraw/zinc/12/36/98/992123698.db2.gz OXXOXYSQJOHIRO-OAHLLOKOSA-N -2 3 372.399 0.517 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@H](C(=O)[O-])[C@@H]2CCOC2)c1 ZINC001599761653 992130068 /nfs/dbraw/zinc/13/00/68/992130068.db2.gz XIPUAYVRXNZNDT-SKDRFNHKSA-N -2 3 372.399 0.231 20 10 FCCDHL CO[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@H](C(=O)[O-])C1 ZINC001599121996 997756144 /nfs/dbraw/zinc/75/61/44/997756144.db2.gz YWJSXKQOBPEGLL-PWSUYJOCSA-N -2 3 372.399 0.468 20 10 FCCDHL CC(C)OC[C@@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000833505183 604732532 /nfs/dbraw/zinc/73/25/32/604732532.db2.gz WZZLQKRDIRCVBW-LBPRGKRZSA-N -2 3 374.415 0.714 20 10 FCCDHL O=C(NC1CC(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554629 1206482069 /nfs/dbraw/zinc/48/20/69/1206482069.db2.gz YPWCOEMUOKMEDH-SSDOTTSWSA-N -2 3 359.290 0.428 20 10 FCCDHL O=C(N[C@@H]1CO[N-]C1=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152609354 1222951263 /nfs/dbraw/zinc/95/12/63/1222951263.db2.gz JNXGGHCBNHADGI-SNVBAGLBSA-N -3 3 368.301 0.033 20 10 FCCDHL O=C(NC[C@@H](O)CF)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152611403 1222952504 /nfs/dbraw/zinc/95/25/04/1222952504.db2.gz YHGYEQNEDIBPPW-VIFPVBQESA-N -2 3 359.309 0.933 20 10 FCCDHL O=C([O-])[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1ccc(F)c(F)c1[O-] ZINC001602199489 1286966045 /nfs/dbraw/zinc/96/60/45/1286966045.db2.gz LTIMNUKVTUPBDY-WPRPVWTQSA-N -2 3 355.297 0.250 20 10 FCCDHL O=C(NCCn1cnc(-c2nnn[n-]2)n1)NCc1cccc(Cl)c1[O-] ZINC001606803235 1288524709 /nfs/dbraw/zinc/52/47/09/1288524709.db2.gz ZUTVYDLWWQCNPU-UHFFFAOYSA-N -2 3 363.769 0.317 20 10 FCCDHL O=C(NCCn1cnc(-c2nn[n-]n2)n1)NCc1cccc(Cl)c1[O-] ZINC001606803235 1288524713 /nfs/dbraw/zinc/52/47/13/1288524713.db2.gz ZUTVYDLWWQCNPU-UHFFFAOYSA-N -2 3 363.769 0.317 20 10 FCCDHL COc1c([O-])c(CN2CCC[C@@H]2C(=O)NCC(=O)[O-])ccc1[N+](=O)[O-] ZINC001607050534 1288619188 /nfs/dbraw/zinc/61/91/88/1288619188.db2.gz PPCYNHNEBMUODN-LLVKDONJSA-N -2 3 353.331 0.474 20 10 FCCDHL O=C([O-])c1ccc(CN2CCN(CCCCS(=O)(=O)[O-])CC2)c(O)c1 ZINC001231455184 857361578 /nfs/dbraw/zinc/36/15/78/857361578.db2.gz XTPDQSCYQOPAQR-UHFFFAOYSA-N -2 3 372.443 0.876 20 10 FCCDHL COC(=O)CN(CCC(=O)NCC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC001598862490 996686425 /nfs/dbraw/zinc/68/64/25/996686425.db2.gz UNQSDZQJVJHMPL-UHFFFAOYSA-N -2 3 358.778 0.612 20 10 FCCDHL CN(C)c1nc(N)nc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])n1 ZINC000830647130 601316924 /nfs/dbraw/zinc/31/69/24/601316924.db2.gz MBTNIDWBMRXWTP-UHFFFAOYSA-N -2 3 366.809 0.966 20 10 FCCDHL CN1CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185541242 1206482360 /nfs/dbraw/zinc/48/23/60/1206482360.db2.gz HPUHTPHPXKXEMP-QMMMGPOBSA-N -2 3 374.349 0.354 20 10 FCCDHL Nc1nonc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542673 1206482589 /nfs/dbraw/zinc/48/25/89/1206482589.db2.gz WEBPSLGAWFRKCV-VKHMYHEASA-N -2 3 374.265 0.184 20 10 FCCDHL O=C(CNC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])c1ccc([O-])c(O)c1 ZINC001148927307 849623537 /nfs/dbraw/zinc/62/35/37/849623537.db2.gz LUWKHSFNONIGJF-UHFFFAOYSA-N -3 3 367.335 0.663 20 10 FCCDHL Cn1nccc1[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC001601033793 970914299 /nfs/dbraw/zinc/91/42/99/970914299.db2.gz CKYZJRSEXRSKJT-GFCCVEGCSA-N -2 3 368.371 0.053 20 10 FCCDHL CO[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@](C)(C(=O)[O-])C1 ZINC001599131472 997953945 /nfs/dbraw/zinc/95/39/45/997953945.db2.gz SZDHWSUENGHLNS-BMIGLBTASA-N -2 3 372.399 0.468 20 10 FCCDHL Cn1c(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n[n-]c1=S ZINC000066625880 488333651 /nfs/dbraw/zinc/33/36/51/488333651.db2.gz UXXKGGBVDZLOSM-UHFFFAOYSA-N -2 3 357.417 0.485 20 10 FCCDHL O=C([C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(CO)C1 ZINC001185550228 1206482033 /nfs/dbraw/zinc/48/20/33/1206482033.db2.gz ZZYVKWLDHPJLPB-SSDOTTSWSA-N -2 3 361.306 0.031 20 10 FCCDHL Cn1cc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)nn1 ZINC001185541596 1206482413 /nfs/dbraw/zinc/48/24/13/1206482413.db2.gz LDKOKEILYBGAMB-YFKPBYRVSA-N -2 3 372.293 0.347 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1c([O-])ccc2c1C(=O)c1ccccc1C2=O ZINC001227580282 1225879168 /nfs/dbraw/zinc/87/91/68/1225879168.db2.gz LDPYKVCSOAVXLV-LBPRGKRZSA-N -2 3 356.286 0.909 20 10 FCCDHL O=C(c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)N1CC(CO)C1 ZINC001152603460 1222952291 /nfs/dbraw/zinc/95/22/91/1222952291.db2.gz KZRZGYMRAGPQSJ-UHFFFAOYSA-N -2 3 353.330 0.938 20 10 FCCDHL O=C(NCC(F)F)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542860 851361636 /nfs/dbraw/zinc/36/16/36/851361636.db2.gz XVIGOOATZODHIH-BYPYZUCNSA-N -2 3 355.249 0.961 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c1 ZINC001604931613 972493825 /nfs/dbraw/zinc/49/38/25/972493825.db2.gz AFTWXCLTWJQFGJ-QWHCGFSZSA-N -2 3 368.411 0.947 20 10 FCCDHL O=C([C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(CO)C1 ZINC001185550229 1206481952 /nfs/dbraw/zinc/48/19/52/1206481952.db2.gz ZZYVKWLDHPJLPB-ZETCQYMHSA-N -2 3 361.306 0.031 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1ccc([O-])c2c1C(=O)c1ccccc1C2=O ZINC001228210954 1225900470 /nfs/dbraw/zinc/90/04/70/1225900470.db2.gz KSHMLWMUNQJDPZ-LLVKDONJSA-N -2 3 356.286 0.909 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CC(F)(F)F)C(=O)[O-])c1 ZINC001610375880 1289474249 /nfs/dbraw/zinc/47/42/49/1289474249.db2.gz BZLWEWUPTJQAHO-MRVPVSSYSA-N -2 3 370.305 0.899 20 10 FCCDHL O=C([O-])CN(CC(=O)NC(=O)NC1CC1)Cc1cc(Cl)ccc1[O-] ZINC000739783617 600145098 /nfs/dbraw/zinc/14/50/98/600145098.db2.gz CRTCOTGINMVLIU-UHFFFAOYSA-N -2 3 355.778 0.920 20 10 FCCDHL COC[C@@](C)(CC(=O)[O-])NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000833721780 604720776 /nfs/dbraw/zinc/72/07/76/604720776.db2.gz HASMNARKBWLMQZ-CQSZACIVSA-N -2 3 360.388 0.373 20 10 FCCDHL Cn1ccnc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541949 1206482252 /nfs/dbraw/zinc/48/22/52/1206482252.db2.gz NDQFICZSEJQJMU-LURJTMIESA-N -2 3 371.305 0.952 20 10 FCCDHL COCCCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541524 1206482408 /nfs/dbraw/zinc/48/24/08/1206482408.db2.gz JNHZRXBHMNFSKW-ZETCQYMHSA-N -2 3 363.322 0.733 20 10 FCCDHL C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H](C(=O)[O-])O1 ZINC001607475102 1288716296 /nfs/dbraw/zinc/71/62/96/1288716296.db2.gz RXVJKKGFLADTDZ-UFBFGSQYSA-N -2 3 358.372 0.078 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@]2(CC(=O)[O-])CCCOC2)c1 ZINC001599761150 992123720 /nfs/dbraw/zinc/12/37/20/992123720.db2.gz OXXOXYSQJOHIRO-HNNXBMFYSA-N -2 3 372.399 0.517 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@]2(C(=O)[O-])CCSC2)c1 ZINC000833737980 604738706 /nfs/dbraw/zinc/73/87/06/604738706.db2.gz OZIDVIAURWFTRL-CYBMUJFWSA-N -2 3 360.413 0.454 20 10 FCCDHL C[N-]S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc([O-])c(O)c2)o1 ZINC000782793140 668581515 /nfs/dbraw/zinc/58/15/15/668581515.db2.gz ORAYBOKRHAXQBA-UHFFFAOYSA-N -2 3 355.324 0.639 20 10 FCCDHL O=C(N[C@H]1C[C@H](O)C1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185552552 1206481940 /nfs/dbraw/zinc/48/19/40/1206481940.db2.gz HZHYIJKLNBBSQD-ACZMJKKPSA-N -2 3 361.306 0.219 20 10 FCCDHL O=C(N[C@H]1[C@@H]2COC[C@@H]21)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185557264 1206482044 /nfs/dbraw/zinc/48/20/44/1206482044.db2.gz AYNMKDPLCSLIJH-CJRYLBSRSA-N -2 3 373.317 0.341 20 10 FCCDHL O=C(Nc1nnco1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542089 1206482346 /nfs/dbraw/zinc/48/23/46/1206482346.db2.gz OPBYQEATJZTRFS-SCSAIBSYSA-N -2 3 359.250 0.602 20 10 FCCDHL Nc1cn(C(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)nc1N ZINC001152601218 1222951903 /nfs/dbraw/zinc/95/19/03/1222951903.db2.gz CMSJDPGXSALYAD-UHFFFAOYSA-N -2 3 364.317 0.923 20 10 FCCDHL C[C@@H](O)[C@@H](CO)NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152602086 1222952368 /nfs/dbraw/zinc/95/23/68/1222952368.db2.gz PSZDJCLKGJYYKR-PRHODGIISA-N -2 3 371.345 0.345 20 10 FCCDHL CO[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@H](C(=O)[O-])C1 ZINC001599121992 997755786 /nfs/dbraw/zinc/75/57/86/997755786.db2.gz YWJSXKQOBPEGLL-CMPLNLGQSA-N -2 3 372.399 0.468 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@H](c3nnn[n-]3)C2)c1 ZINC000763236572 667946901 /nfs/dbraw/zinc/94/69/01/667946901.db2.gz ZMSRTLIKCCXZFV-VIFPVBQESA-N -2 3 366.403 0.297 20 10 FCCDHL O=C(NC1=CCOC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558694 1206482023 /nfs/dbraw/zinc/48/20/23/1206482023.db2.gz QDEWBHUCJQWUKN-RXMQYKEDSA-N -2 3 373.273 0.137 20 10 FCCDHL Nc1nonc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542672 1206482653 /nfs/dbraw/zinc/48/26/53/1206482653.db2.gz WEBPSLGAWFRKCV-GSVOUGTGSA-N -2 3 374.265 0.184 20 10 FCCDHL O=C([O-])C[C@@H](O)C(=O)Oc1c([O-])ccc2c1C(=O)c1ccccc1C2=O ZINC001227580281 1225879269 /nfs/dbraw/zinc/87/92/69/1225879269.db2.gz LDPYKVCSOAVXLV-GFCCVEGCSA-N -2 3 356.286 0.909 20 10 FCCDHL CO[C@@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@@H](C(=O)[O-])C1 ZINC001599121998 997755121 /nfs/dbraw/zinc/75/51/21/997755121.db2.gz YWJSXKQOBPEGLL-ZYHUDNBSSA-N -2 3 372.399 0.468 20 10 FCCDHL O=C(NCc1cn[nH]c1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554034 1206481789 /nfs/dbraw/zinc/48/17/89/1206481789.db2.gz VKAWARPRORRACV-SSDOTTSWSA-N -2 3 371.305 0.619 20 10 FCCDHL O=C(NCc1cn[nH]c1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554035 1206482004 /nfs/dbraw/zinc/48/20/04/1206482004.db2.gz VKAWARPRORRACV-ZETCQYMHSA-N -2 3 371.305 0.619 20 10 FCCDHL O=C(Nc1c[nH]cn1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542122 1206482364 /nfs/dbraw/zinc/48/23/64/1206482364.db2.gz PGJXPNSTWBHYRV-YFKPBYRVSA-N -2 3 357.278 0.942 20 10 FCCDHL Cn1cnc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185542625 1206482577 /nfs/dbraw/zinc/48/25/77/1206482577.db2.gz VLWILKOKUICMPI-RXMQYKEDSA-N -2 3 372.293 0.347 20 10 FCCDHL CN(C[C@@H](O)CO)C(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152603453 1222951669 /nfs/dbraw/zinc/95/16/69/1222951669.db2.gz KRCAUZQSOYGDMT-SNVBAGLBSA-N -2 3 371.345 0.298 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccnc(C(=O)[O-])c2)c1 ZINC001599760465 992114154 /nfs/dbraw/zinc/11/41/54/992114154.db2.gz GSURTAWTXPXRFF-UHFFFAOYSA-N -2 3 365.367 0.787 20 10 FCCDHL CO[C@H]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])[C@H](C(=O)[O-])C1 ZINC001599121993 997755401 /nfs/dbraw/zinc/75/54/01/997755401.db2.gz YWJSXKQOBPEGLL-JQWIXIFHSA-N -2 3 372.399 0.468 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCCN(C(=O)[O-])C2)c1 ZINC000738164813 603272581 /nfs/dbraw/zinc/27/25/81/603272581.db2.gz ZNQKBDNJOWEGGC-JTQLQIEISA-N -2 3 357.388 0.636 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCSC[C@@H]2CC(=O)[O-])c1 ZINC000833737138 604715666 /nfs/dbraw/zinc/71/56/66/604715666.db2.gz AHAYGCAZBXCBLZ-JTQLQIEISA-N -2 3 374.440 0.796 20 10 FCCDHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1C(N)=O ZINC000326425088 663422264 /nfs/dbraw/zinc/42/22/64/663422264.db2.gz UMTDHYUUFGCRKJ-UHFFFAOYSA-N -2 3 366.351 0.999 20 10 FCCDHL CC(=O)CN(C)C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185549146 1206481847 /nfs/dbraw/zinc/48/18/47/1206481847.db2.gz STKXVLJCDQRNOP-SSDOTTSWSA-N -2 3 361.306 0.627 20 10 FCCDHL O=C(NC[C@H](O)CF)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559716 1206481959 /nfs/dbraw/zinc/48/19/59/1206481959.db2.gz ZNDMTKAJFCADNL-RITPCOANSA-N -2 3 367.285 0.026 20 10 FCCDHL Cn1ncc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)n1 ZINC001185540617 1206482205 /nfs/dbraw/zinc/48/22/05/1206482205.db2.gz CHNAUNGNXSHNFN-RXMQYKEDSA-N -2 3 372.293 0.347 20 10 FCCDHL Cn1nnnc1NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152602554 1222951649 /nfs/dbraw/zinc/95/16/49/1222951649.db2.gz XTJAGFXRJPZDOF-UHFFFAOYSA-N -2 3 365.305 0.649 20 10 FCCDHL O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC001602506586 1287018028 /nfs/dbraw/zinc/01/80/28/1287018028.db2.gz FTCSKWYQIJIVBI-UHFFFAOYSA-N -2 3 366.399 0.423 20 10 FCCDHL C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@H]1CC(=O)[O-] ZINC001599862721 989195947 /nfs/dbraw/zinc/19/59/47/989195947.db2.gz VWQBNUBQJWNYSX-NXEZZACHSA-N -2 3 356.400 0.947 20 10 FCCDHL C[C@H](NC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-])C(=O)N(C)C ZINC000736639945 600313735 /nfs/dbraw/zinc/31/37/35/600313735.db2.gz HRVOCQCZBNQFKZ-JTQLQIEISA-N -2 3 371.821 0.525 20 10 FCCDHL O=C(NC1CC(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185554630 1206482051 /nfs/dbraw/zinc/48/20/51/1206482051.db2.gz YPWCOEMUOKMEDH-ZETCQYMHSA-N -2 3 359.290 0.428 20 10 FCCDHL Cn1nncc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542350 1206482216 /nfs/dbraw/zinc/48/22/16/1206482216.db2.gz RDCRHTVCVLXFRG-YFKPBYRVSA-N -2 3 372.293 0.347 20 10 FCCDHL CS(=O)(=O)[N-]C(=O)Cc1ccc(NC(=O)c2cccc(O)c2[O-])cc1 ZINC001148218692 849605040 /nfs/dbraw/zinc/60/50/40/849605040.db2.gz HFAUUTVBHSRYER-UHFFFAOYSA-N -2 3 364.379 0.968 20 10 FCCDHL C[C@@H](NC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-])C(=O)N(C)C ZINC000736639946 600314333 /nfs/dbraw/zinc/31/43/33/600314333.db2.gz HRVOCQCZBNQFKZ-SNVBAGLBSA-N -2 3 371.821 0.525 20 10 FCCDHL COC[C@](C)(CC(=O)[O-])NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000833721779 604720688 /nfs/dbraw/zinc/72/06/88/604720688.db2.gz HASMNARKBWLMQZ-AWEZNQCLSA-N -2 3 360.388 0.373 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC([C@H](O)C(=O)[O-])CC2)c1 ZINC000833738018 669937737 /nfs/dbraw/zinc/93/77/37/669937737.db2.gz PGSMRORFIQYFAP-ZDUSSCGKSA-N -2 3 372.399 0.061 20 10 FCCDHL Cn1cncc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185541911 1206482315 /nfs/dbraw/zinc/48/23/15/1206482315.db2.gz MKVCBTXICJUXGC-ZCFIWIBFSA-N -2 3 371.305 0.952 20 10 FCCDHL Cn1cc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)nn1 ZINC001185541595 1206482358 /nfs/dbraw/zinc/48/23/58/1206482358.db2.gz LDKOKEILYBGAMB-RXMQYKEDSA-N -2 3 372.293 0.347 20 10 FCCDHL NC(=O)CCNC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152609917 1222951862 /nfs/dbraw/zinc/95/18/62/1222951862.db2.gz QMWYOWNTOZGOPH-UHFFFAOYSA-N -2 3 354.318 0.478 20 10 FCCDHL C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1nn(C)cc1[O-] ZINC001158308334 850035752 /nfs/dbraw/zinc/03/57/52/850035752.db2.gz VRIMQSBXTFOKAK-QMMMGPOBSA-N -2 3 354.388 0.694 20 10 FCCDHL O=C(NCC(F)F)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542861 851362750 /nfs/dbraw/zinc/36/27/50/851362750.db2.gz XVIGOOATZODHIH-SCSAIBSYSA-N -2 3 355.249 0.961 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC[C@@H](CC(=O)[O-])C2CC2)c1 ZINC001599760469 992113955 /nfs/dbraw/zinc/11/39/55/992113955.db2.gz GUBMGXFOZLYHPY-SNVBAGLBSA-N -2 3 356.400 0.994 20 10 FCCDHL O=C(CCn1cc[n-]c(=O)c1=O)NCc1cccc(Br)c1[O-] ZINC000765764029 668014461 /nfs/dbraw/zinc/01/44/61/668014461.db2.gz FTMNMTNLAHUFMF-UHFFFAOYSA-N -2 3 368.187 0.711 20 10 FCCDHL O=C([O-])C[C@H](O)C(=O)Oc1c(O)c([O-])ccc1C(=O)c1ccc([O-])cc1 ZINC001228113994 1225895260 /nfs/dbraw/zinc/89/52/60/1225895260.db2.gz GSEJVHATNNEPFH-LBPRGKRZSA-N -3 3 362.290 0.775 20 10 FCCDHL C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[C@H]1C(=O)[O-] ZINC001599924689 985183924 /nfs/dbraw/zinc/18/39/24/985183924.db2.gz XCPXNUYMJQRTSD-GXSJLCMTSA-N -2 3 356.400 0.947 20 10 FCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H](CC(F)F)C(=O)[O-])c1 ZINC000833738484 604740273 /nfs/dbraw/zinc/74/02/73/604740273.db2.gz XSAIRCQQMFNJRB-MRVPVSSYSA-N -2 3 352.315 0.602 20 10 FCCDHL O=C(Nc1cc[nH]n1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185540529 1206482386 /nfs/dbraw/zinc/48/23/86/1206482386.db2.gz AEYJWPQDDVBLKP-RXMQYKEDSA-N -2 3 357.278 0.942 20 10 FCCDHL O=C(Nc1nnco1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542087 1206482420 /nfs/dbraw/zinc/48/24/20/1206482420.db2.gz OPBYQEATJZTRFS-BYPYZUCNSA-N -2 3 359.250 0.602 20 10 FCCDHL O=C(N[C@H]1COC(=O)C1)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC001152609770 1222951509 /nfs/dbraw/zinc/95/15/09/1222951509.db2.gz OGSIXQZTXFHZGP-SECBINFHSA-N -2 3 367.313 0.919 20 10 FCCDHL