smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccccc2N2CCCCC2)cc1 ZINC000013884223 132225413 /nfs/dbraw/zinc/22/54/13/132225413.db2.gz KLYSDWDGUUKBSX-SANMLTNESA-N -1 0 428.532 4.823 10 0 IJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Br)n2)c1 ZINC000073704662 524109002 /nfs/dbraw/zinc/10/90/02/524109002.db2.gz OKRYWRFMSKAKEE-UHFFFAOYSA-N -1 0 428.286 4.730 10 0 IJAERM O=C([O-])C1CCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073681886 527565878 /nfs/dbraw/zinc/56/58/78/527565878.db2.gz DWKLLGOVUWFYAN-UHFFFAOYSA-N -1 0 428.414 4.525 10 0 IJAERM O=C([O-])[C@]1(Cc2ccc(O)cc2)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241153 557133703 /nfs/dbraw/zinc/13/37/03/557133703.db2.gz ZXCVREOHOLZAFV-HHHXNRCGSA-N -1 0 443.499 4.803 10 0 IJAERM CC(C)(C)n1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)[O-] ZINC000725259503 557332810 /nfs/dbraw/zinc/33/28/10/557332810.db2.gz CTBKGHXPQFBLBS-QFIPXVFZSA-N -1 0 431.492 4.529 10 0 IJAERM O=C([O-])c1ccc(CC(=O)N[C@H](c2ccccc2)c2ccccc2N2CCCCC2)cc1 ZINC000000596783 562918469 /nfs/dbraw/zinc/91/84/69/562918469.db2.gz KLYSDWDGUUKBSX-AREMUKBSSA-N -1 0 428.532 4.823 10 0 IJAERM CC(C)[C@H](C(=O)[O-])N(Cc1cccnc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000380883568 568615719 /nfs/dbraw/zinc/61/57/19/568615719.db2.gz JKCMUHCSGVFTCR-XMMPIXPASA-N -1 0 430.504 4.942 10 0 IJAERM CSc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000226813514 569178332 /nfs/dbraw/zinc/17/83/32/569178332.db2.gz UBZZLJDGHXMDNA-QHCPKHFHSA-N -1 0 433.529 4.943 10 0 IJAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680627 526323750 /nfs/dbraw/zinc/32/37/50/526323750.db2.gz BALFGEUZIHGLJQ-INIZCTEOSA-N -1 0 428.414 4.525 10 0 IJAERM O=C([O-])c1cnc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)s1 ZINC000725240883 557132503 /nfs/dbraw/zinc/13/25/03/557132503.db2.gz JSYLYCZLTIXQGM-HNNXBMFYSA-N -1 0 434.517 4.970 10 0 IJAERM CC(C)N(CCCCOCc1nnn[n-]1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000028871653 563067532 /nfs/dbraw/zinc/06/75/32/563067532.db2.gz XZEVPWJVZOFDGQ-UHFFFAOYSA-N -1 0 443.555 4.536 10 0 IJAERM C[C@@H]1C[C@H](C)C[C@@]2(C1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381050 568886052 /nfs/dbraw/zinc/88/60/52/568886052.db2.gz WUNRPRVIZXMEQF-XGNRVGOSSA-N -1 0 435.520 4.873 10 0 IJAERM CCCCN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000064978738 569077923 /nfs/dbraw/zinc/07/79/23/569077923.db2.gz LKCJYCLJCMERNW-UHFFFAOYSA-N -1 0 433.508 4.847 10 0 IJAERM O=C([O-])[C@@H](c1ccc(O)cc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 ZINC000226799805 569178236 /nfs/dbraw/zinc/17/82/36/569178236.db2.gz POMZDNCZANFTOT-XMMPIXPASA-N -1 0 429.472 4.931 10 0 IJAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)o1 ZINC000616575047 569587221 /nfs/dbraw/zinc/58/72/21/569587221.db2.gz UZSJOIDUEFKLLS-IBGZPJMESA-N -1 0 442.265 4.707 10 0 IJAERM COc1cccc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)[O-])c1 ZINC000399721897 568626759 /nfs/dbraw/zinc/62/67/59/568626759.db2.gz MCTYFJTZJCFFKW-UQBPGWFLSA-N -1 0 443.499 4.887 10 0 IJAERM COc1ccc2c(c1)CCC[C@@]2(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000226772116 569178229 /nfs/dbraw/zinc/17/82/29/569178229.db2.gz MPWDIQJSTLEXPI-MHZLTWQESA-N -1 0 443.499 4.850 10 0 IJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Br)n2)cc1 ZINC000073704667 525735992 /nfs/dbraw/zinc/73/59/92/525735992.db2.gz OWLLDAUZQIIUIT-UHFFFAOYSA-N -1 0 428.286 4.730 10 0 IJAERM C[C@@H]1CCCC[C@@H]1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000016608952 556616953 /nfs/dbraw/zinc/61/69/53/556616953.db2.gz OAVJZXPNCAJNDB-PIFXMLEHSA-N -1 0 433.980 4.658 10 0 IJAERM CCOc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000725240952 557131025 /nfs/dbraw/zinc/13/10/25/557131025.db2.gz NWDYVHVAIKRSBB-LJQANCHMSA-N -1 0 445.515 4.867 10 0 IJAERM COc1ccc2c(c1)CCC[C@]2(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000226772121 569178213 /nfs/dbraw/zinc/17/82/13/569178213.db2.gz MPWDIQJSTLEXPI-HHHXNRCGSA-N -1 0 443.499 4.850 10 0 IJAERM O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1CC1(Cl)Cl ZINC000725246717 557146940 /nfs/dbraw/zinc/14/69/40/557146940.db2.gz UGMRGEXUNXINCV-KGLIPLIRSA-N -1 0 434.319 4.810 10 0 IJAERM COc1ccccc1C(=O)NCCS[C@H]1c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013726991 563001386 /nfs/dbraw/zinc/00/13/86/563001386.db2.gz MQQIVJZNLKLAEC-QHCPKHFHSA-N -1 0 449.528 4.538 10 0 IJAERM CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC000014209606 563014451 /nfs/dbraw/zinc/01/44/51/563014451.db2.gz PTEMBHHJYAKKNK-UHFFFAOYSA-N -1 0 426.494 4.502 10 0 IJAERM COc1ccc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 ZINC000044546891 568620170 /nfs/dbraw/zinc/62/01/70/568620170.db2.gz VFNKJIZSIZCUPV-QHCPKHFHSA-N -1 0 447.487 4.758 10 0 IJAERM O=C([O-])[C@@H]1COC2(CCC(F)(F)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380845 568885879 /nfs/dbraw/zinc/88/58/79/568885879.db2.gz QTNKNDCMRQCLSG-FQEVSTJZSA-N -1 0 443.446 4.627 10 0 IJAERM COc1ccc(C(=O)Nc2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978899 569078037 /nfs/dbraw/zinc/07/80/37/569078037.db2.gz JKPDKCVXXNFTDS-UHFFFAOYSA-N -1 0 443.503 4.643 10 0 IJAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679642 527659507 /nfs/dbraw/zinc/65/95/07/527659507.db2.gz HMXQSQUVCSNKOP-SFHVURJKSA-N -1 0 428.414 4.668 10 0 IJAERM Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cnc3ccccc3c2)c1 ZINC000001513306 555702434 /nfs/dbraw/zinc/70/24/34/555702434.db2.gz UNLAVRXNLBVOMZ-UHFFFAOYSA-N -1 0 431.517 4.905 10 0 IJAERM O=C([O-])c1cnc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)s1 ZINC000725240835 557131061 /nfs/dbraw/zinc/13/10/61/557131061.db2.gz HPQDWFFHXODGBP-UHFFFAOYSA-N -1 0 434.517 4.970 10 0 IJAERM Cc1nc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)[O-] ZINC000725240882 557132442 /nfs/dbraw/zinc/13/24/42/557132442.db2.gz JPSVWAQAUCTXRD-OAHLLOKOSA-N -1 0 434.517 4.888 10 0 IJAERM O=C([O-])[C@@]1(N(Cc2ccccc2)C(=O)OCC2c3ccccc3-c3ccccc32)CCOC1 ZINC000725241045 557132777 /nfs/dbraw/zinc/13/27/77/557132777.db2.gz SXXBYLQKLNTPHB-HHHXNRCGSA-N -1 0 443.499 4.681 10 0 IJAERM O=C([O-])[C@H](Cc1cc2ccccc2o1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000044320417 568620067 /nfs/dbraw/zinc/62/00/67/568620067.db2.gz MLDUOSGHPGZBDO-QHCPKHFHSA-N -1 0 427.456 4.967 10 0 IJAERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)SC1=S ZINC000026771468 568916644 /nfs/dbraw/zinc/91/66/44/568916644.db2.gz AYZMTSGJIDGETP-LPGQDOADSA-N -1 0 427.547 4.638 10 0 IJAERM C[C@@H]1CCCC[C@H]1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000016608957 556617346 /nfs/dbraw/zinc/61/73/46/556617346.db2.gz OAVJZXPNCAJNDB-PDXBIMCGSA-N -1 0 433.980 4.658 10 0 IJAERM O=C([O-])[C@@H]1Nc2ccc(Cl)cc2[C@H]2[C@H]1C[C@H](Sc1ccccc1[N+](=O)[O-])[C@H]2Cl ZINC000253495474 557119563 /nfs/dbraw/zinc/11/95/63/557119563.db2.gz FWTSKJIRYVHRKV-QBFPWWHVSA-N -1 0 439.320 4.999 10 0 IJAERM O=C([O-])[C@@H]1Nc2ccc(Cl)cc2[C@H]2[C@H]1C[C@@H](Sc1ccccc1[N+](=O)[O-])[C@H]2Cl ZINC000253495475 557119634 /nfs/dbraw/zinc/11/96/34/557119634.db2.gz FWTSKJIRYVHRKV-TTWKMZFLSA-N -1 0 439.320 4.999 10 0 IJAERM O=C([O-])[C@]1(N(Cc2ccccc2)C(=O)OCC2c3ccccc3-c3ccccc32)CCOC1 ZINC000725241046 557132793 /nfs/dbraw/zinc/13/27/93/557132793.db2.gz SXXBYLQKLNTPHB-MHZLTWQESA-N -1 0 443.499 4.681 10 0 IJAERM CCOc1cccc2c1C[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379807 568885384 /nfs/dbraw/zinc/88/53/84/568885384.db2.gz FFQFNZSFUQKDAO-HSZRJFAPSA-N -1 0 429.472 4.850 10 0 IJAERM CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000064978781 569077950 /nfs/dbraw/zinc/07/79/50/569077950.db2.gz HYWMTWAWXYLJSU-UHFFFAOYSA-N -1 0 445.947 4.907 10 0 IJAERM O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CC=C(c2ccccc2)CC1 ZINC000064978696 569077980 /nfs/dbraw/zinc/07/79/80/569077980.db2.gz PHRDHLVMMLXZAN-UHFFFAOYSA-N -1 0 433.895 4.979 10 0 IJAERM CC(C)(C)OC(=O)N1C(C)(C)CC(CNC(=O)OCc2ccccc2)(C(=O)[O-])CC1(C)C ZINC000725244867 557144455 /nfs/dbraw/zinc/14/44/55/557144455.db2.gz NHXWSCKXTRXQKY-UHFFFAOYSA-N -1 0 448.560 4.572 10 0 IJAERM CCCCn1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)[O-] ZINC000725260689 557337232 /nfs/dbraw/zinc/33/72/32/557337232.db2.gz YMJLGLDOIWTJAK-HSZRJFAPSA-N -1 0 431.492 4.574 10 0 IJAERM O=C([O-])[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCOCC1 ZINC000725271240 557369570 /nfs/dbraw/zinc/36/95/70/557369570.db2.gz JECAOLDZWOAHNK-IBGZPJMESA-N -1 0 437.536 4.823 10 0 IJAERM O=C([O-])[C@H]1CCCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680636 526323524 /nfs/dbraw/zinc/32/35/24/526323524.db2.gz XSFBPXGNMNAHAR-INIZCTEOSA-N -1 0 428.414 4.525 10 0 IJAERM Cc1cc(C(=O)[O-])cc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725259963 557334225 /nfs/dbraw/zinc/33/42/25/557334225.db2.gz LGAZPUDTUVVITB-UHFFFAOYSA-N -1 0 429.472 4.837 10 0 IJAERM CC(C)CN(CC(C)C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000064978714 569077942 /nfs/dbraw/zinc/07/79/42/569077942.db2.gz OVMHUZAEKAPDCJ-UHFFFAOYSA-N -1 0 448.361 4.913 10 0 IJAERM CSCC[C@H]1SC[C@H](CC(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079207 569162388 /nfs/dbraw/zinc/16/23/88/569162388.db2.gz RNXLCRSSCQFUEX-YCRPNKLZSA-N -1 0 443.590 4.907 10 0 IJAERM O=C([O-])C1CCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073681882 527565986 /nfs/dbraw/zinc/56/59/86/527565986.db2.gz SMJATTUOISQWGV-UHFFFAOYSA-N -1 0 428.414 4.525 10 0 IJAERM O=C([O-])c1ccc(CN(C[C@@H]2CCCO2)C(=O)OCC2c3ccccc3-c3ccccc32)o1 ZINC000725241038 557132689 /nfs/dbraw/zinc/13/26/89/557132689.db2.gz SRWLXCNXEYZNFI-KRWDZBQOSA-N -1 0 447.487 4.908 10 0 IJAERM O=C([O-])[C@@]1(Cc2ccc(O)cc2)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241154 557133640 /nfs/dbraw/zinc/13/36/40/557133640.db2.gz ZXCVREOHOLZAFV-MHZLTWQESA-N -1 0 443.499 4.803 10 0 IJAERM CC(C)[C@@H](C(=O)[O-])N(Cc1cccnc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000380883555 568615694 /nfs/dbraw/zinc/61/56/94/568615694.db2.gz JKCMUHCSGVFTCR-DEOSSOPVSA-N -1 0 430.504 4.942 10 0 IJAERM O=C([O-])c1c([C@H]2CCOC2)[nH]sc1=NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675076839 569162045 /nfs/dbraw/zinc/16/20/45/569162045.db2.gz SAPTUPBONGHSCE-ZDUSSCGKSA-N -1 0 436.489 4.706 10 0 IJAERM Cc1ccccc1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000016362985 556603155 /nfs/dbraw/zinc/60/31/55/556603155.db2.gz GJVIBEYGNCIJDC-IWENEADUSA-N -1 0 427.932 4.719 10 0 IJAERM CCCCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000016957023 556650697 /nfs/dbraw/zinc/65/06/97/556650697.db2.gz ITKFKRCJYSVWFI-JWGURIENSA-N -1 0 448.475 4.566 10 0 IJAERM CCOc1cc2c(cc1OCC)[C@@H](CC(=O)[O-])N(C(=O)Nc1ccc(C)cc1C)CC2 ZINC000015781876 568826148 /nfs/dbraw/zinc/82/61/48/568826148.db2.gz VBAQSDFEKQBYJU-HXUWFJFHSA-N -1 0 426.513 4.707 10 0 IJAERM CCOc1cc2c(cc1OCC)[C@H](CC(=O)[O-])N(C(=O)Nc1ccc(C)cc1C)CC2 ZINC000015781874 568826196 /nfs/dbraw/zinc/82/61/96/568826196.db2.gz VBAQSDFEKQBYJU-FQEVSTJZSA-N -1 0 426.513 4.707 10 0 IJAERM Cc1ccccc1C1=CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1 ZINC000064978894 569078053 /nfs/dbraw/zinc/07/80/53/569078053.db2.gz UIARCFUNXYIGCC-UHFFFAOYSA-N -1 0 431.467 4.773 10 0 IJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3F)n2)cc1 ZINC000073703542 525736078 /nfs/dbraw/zinc/73/60/78/525736078.db2.gz IYICJAOBRFBOSQ-UHFFFAOYSA-N -1 0 432.249 4.561 10 0 IJAERM Nc1nc(SCc2ccccc2)[n-]c(=O)c1N(Cc1ccccc1)Cc1ccccc1 ZINC000073160853 563169477 /nfs/dbraw/zinc/16/94/77/563169477.db2.gz JQXPPYBOJMXVKH-UHFFFAOYSA-N -1 0 428.561 4.851 10 0 IJAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1occc1Br ZINC000616570790 569587210 /nfs/dbraw/zinc/58/72/10/569587210.db2.gz DVEWQMRGWPGYNS-GOSISDBHSA-N -1 0 442.265 4.707 10 0 IJAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679620 526320240 /nfs/dbraw/zinc/32/02/40/526320240.db2.gz PDWCRDIJBYSDBM-GOSISDBHSA-N -1 0 428.414 4.668 10 0 IJAERM O=C([O-])CS[C@H](C[C@]1(c2ccc(Cl)cc2)NC(=O)CS1)c1ccc(Cl)cc1 ZINC000001661713 555708489 /nfs/dbraw/zinc/70/84/89/555708489.db2.gz OPUXJICUYBTEKY-APWZRJJASA-N -1 0 442.389 4.958 10 0 IJAERM O=C([O-])CS[C@@H](C[C@@]1(c2ccc(Cl)cc2)NC(=O)CS1)c1ccc(Cl)cc1 ZINC000001661712 555708546 /nfs/dbraw/zinc/70/85/46/555708546.db2.gz OPUXJICUYBTEKY-QFBILLFUSA-N -1 0 442.389 4.958 10 0 IJAERM Cc1cccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c1 ZINC000008670923 556198166 /nfs/dbraw/zinc/19/81/66/556198166.db2.gz MYHMNMCNLRAFQV-IWENEADUSA-N -1 0 427.932 4.719 10 0 IJAERM O=C([O-])c1nc(C2CC2)n2c1N(C(=O)OCC1c3ccccc3-c3ccccc31)CCC2 ZINC000669378891 568885042 /nfs/dbraw/zinc/88/50/42/568885042.db2.gz RSMHGKBJCCEJFR-UHFFFAOYSA-N -1 0 429.476 4.618 10 0 IJAERM O=C([O-])[C@H](CSCCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226826989 569178234 /nfs/dbraw/zinc/17/82/34/569178234.db2.gz JMGPMRHMTUACOY-DEOSSOPVSA-N -1 0 447.556 4.954 10 0 IJAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccoc1Br ZINC000616573577 569587195 /nfs/dbraw/zinc/58/71/95/569587195.db2.gz SCSMRXMXRNNDAL-SFHVURJKSA-N -1 0 442.265 4.707 10 0 IJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)c(C)c3)n2)c1 ZINC000073704571 524108847 /nfs/dbraw/zinc/10/88/47/524108847.db2.gz ZTCDPMJGAYRKAE-UHFFFAOYSA-N -1 0 428.286 4.730 10 0 IJAERM C[C@@H]1C[C@@H](C)CC2(C1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381047 568885882 /nfs/dbraw/zinc/88/58/82/568885882.db2.gz WUNRPRVIZXMEQF-QZMQVMSPSA-N -1 0 435.520 4.873 10 0 IJAERM CCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1 ZINC000022665214 520891618 /nfs/dbraw/zinc/89/16/18/520891618.db2.gz CQFTXWGJHJYOJC-UHFFFAOYSA-N -1 0 430.570 4.729 10 0 IJAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679623 526270298 /nfs/dbraw/zinc/27/02/98/526270298.db2.gz PDWCRDIJBYSDBM-SFHVURJKSA-N -1 0 428.414 4.668 10 0 IJAERM O=C([O-])c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)s1 ZINC000725240845 557130791 /nfs/dbraw/zinc/13/07/91/557130791.db2.gz IFOGOODWFNNKTB-UHFFFAOYSA-N -1 0 434.517 4.517 10 0 IJAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]1CC1(Cl)Cl ZINC000725246718 557146963 /nfs/dbraw/zinc/14/69/63/557146963.db2.gz UGMRGEXUNXINCV-UONOGXRCSA-N -1 0 434.319 4.810 10 0 IJAERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000026771470 568916603 /nfs/dbraw/zinc/91/66/03/568916603.db2.gz FYTXPOGXGSDZKC-SZLZGVTBSA-N -1 0 447.965 4.983 10 0 IJAERM Cc1cccc(C(=O)Nc2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)c1 ZINC000064978895 569078095 /nfs/dbraw/zinc/07/80/95/569078095.db2.gz MXLDNNJQWNUUNF-UHFFFAOYSA-N -1 0 427.504 4.943 10 0 IJAERM COc1cccc(C(=O)CS[C@H]2CCN(Cc3ccccc3Cl)C/C2=C\C(=O)[O-])c1 ZINC000065748850 569297027 /nfs/dbraw/zinc/29/70/27/569297027.db2.gz HNSNLTKDLZAAOV-JMOSNPTESA-N -1 0 445.968 4.550 10 0 in-vitro IJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)c(C)c3)n2)cc1 ZINC000073704576 525736421 /nfs/dbraw/zinc/73/64/21/525736421.db2.gz HEGJKZRPWRMKPB-UHFFFAOYSA-N -1 0 428.286 4.730 10 0 IJAERM O=C([O-])CS[C@@H](C[C@]1(c2ccc(Cl)cc2)NC(=O)CS1)c1ccc(Cl)cc1 ZINC000001661714 555708492 /nfs/dbraw/zinc/70/84/92/555708492.db2.gz OPUXJICUYBTEKY-LPHOPBHVSA-N -1 0 442.389 4.958 10 0 IJAERM CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1Cc1ccc(C(=O)[O-])cc1 ZINC000039960472 556630767 /nfs/dbraw/zinc/63/07/67/556630767.db2.gz WMVXIRRGJUMLEZ-CPNJWEJPSA-N -1 0 438.549 4.833 10 0 IJAERM O=C([O-])[C@@H]1Nc2ccc(Cl)cc2[C@@H]2[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21 ZINC000103079406 556719431 /nfs/dbraw/zinc/71/94/31/556719431.db2.gz FWTSKJIRYVHRKV-AHSWMOHISA-N -1 0 439.320 4.999 10 0 IJAERM CC(C)(C)n1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)[O-] ZINC000725259502 557333266 /nfs/dbraw/zinc/33/32/66/557333266.db2.gz CTBKGHXPQFBLBS-JOCHJYFZSA-N -1 0 431.492 4.529 10 0 IJAERM C[C@@H]1CC[C@]2(C[C@H]1C)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379396 568885237 /nfs/dbraw/zinc/88/52/37/568885237.db2.gz CTCXYXNNAZGYBS-MKRBJFBUSA-N -1 0 435.520 4.873 10 0 IJAERM CSCC[C@@H]1SC[C@@H](CC(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079206 569162376 /nfs/dbraw/zinc/16/23/76/569162376.db2.gz RNXLCRSSCQFUEX-VFNWGFHPSA-N -1 0 443.590 4.907 10 0 IJAERM O=C([O-])C[C@@H]1CS[C@@H](C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079908 569162504 /nfs/dbraw/zinc/16/25/04/569162504.db2.gz YSTCCFVQKQYYGU-BLVKFPJESA-N -1 0 437.439 4.716 10 0 IJAERM O=C([O-])[C@H](c1ccc(O)cc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 ZINC000226799810 569178209 /nfs/dbraw/zinc/17/82/09/569178209.db2.gz POMZDNCZANFTOT-DEOSSOPVSA-N -1 0 429.472 4.931 10 0 IJAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680643 526274494 /nfs/dbraw/zinc/27/44/94/526274494.db2.gz XSFBPXGNMNAHAR-MRXNPFEDSA-N -1 0 428.414 4.525 10 0 IJAERM COc1cccc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)[O-] ZINC000725240768 557130411 /nfs/dbraw/zinc/13/04/11/557130411.db2.gz BEUYHTFUJLUJAU-DEOSSOPVSA-N -1 0 429.472 4.628 10 0 IJAERM O=C([O-])[C@@H]1CC[C@H](Cc2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240995 557132996 /nfs/dbraw/zinc/13/29/96/557132996.db2.gz PUWVAGJUEYHAEA-CJAUYULYSA-N -1 0 443.499 4.801 10 0 IJAERM O=C([O-])[C@H](CCOCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000104840943 557136183 /nfs/dbraw/zinc/13/61/83/557136183.db2.gz IYYLJDCIQNUTTJ-DEOSSOPVSA-N -1 0 431.488 4.585 10 0 IJAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1CC1(Cl)Cl ZINC000725246716 557146993 /nfs/dbraw/zinc/14/69/93/557146993.db2.gz UGMRGEXUNXINCV-KBPBESRZSA-N -1 0 434.319 4.810 10 0 IJAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1occc1Br ZINC000616570794 569587205 /nfs/dbraw/zinc/58/72/05/569587205.db2.gz DVEWQMRGWPGYNS-SFHVURJKSA-N -1 0 442.265 4.707 10 0 IJAERM COc1cccc([C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C(=O)[O-])c1 ZINC000328600329 569587906 /nfs/dbraw/zinc/58/79/06/569587906.db2.gz WVWPHLVBHGBSBA-RPWUZVMVSA-N -1 0 443.499 4.744 10 0 IJAERM CCN(CCCn1c(=O)c2cc(Cl)ccc2nc1SCCC(=O)[O-])c1ccccc1 ZINC000073660424 521043743 /nfs/dbraw/zinc/04/37/43/521043743.db2.gz JXDHKZGOUCXKAE-UHFFFAOYSA-N -1 0 445.972 4.533 10 0 IJAERM O=C([O-])C1CCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073681879 527565546 /nfs/dbraw/zinc/56/55/46/527565546.db2.gz ACCMGZXLOSUSJS-UHFFFAOYSA-N -1 0 428.414 4.525 10 0 IJAERM CN(C)c1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000723009151 556761735 /nfs/dbraw/zinc/76/17/35/556761735.db2.gz NRHQLMBFFLOYAH-LJQANCHMSA-N -1 0 444.531 4.535 10 0 IJAERM O=C([O-])c1cnc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)s1 ZINC000725240884 557132479 /nfs/dbraw/zinc/13/24/79/557132479.db2.gz JSYLYCZLTIXQGM-OAHLLOKOSA-N -1 0 434.517 4.970 10 0 IJAERM O=C([O-])[C@H]1CC[C@@H](Cc2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240993 557133121 /nfs/dbraw/zinc/13/31/21/557133121.db2.gz PUWVAGJUEYHAEA-AVRWGWEMSA-N -1 0 443.499 4.801 10 0 IJAERM CC(C)(C[C@@H](CNC(=O)OCc1ccccc1)C(=O)[O-])c1ccc(Br)cc1 ZINC000725246122 557146986 /nfs/dbraw/zinc/14/69/86/557146986.db2.gz KDPMGLGZAIJSMO-INIZCTEOSA-N -1 0 434.330 4.744 10 0 IJAERM CC(C)(C[C@H](CNC(=O)OCc1ccccc1)C(=O)[O-])c1ccc(Br)cc1 ZINC000725246123 557147008 /nfs/dbraw/zinc/14/70/08/557147008.db2.gz KDPMGLGZAIJSMO-MRXNPFEDSA-N -1 0 434.330 4.744 10 0 IJAERM CCCCn1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)[O-] ZINC000725260704 557337278 /nfs/dbraw/zinc/33/72/78/557337278.db2.gz YMJLGLDOIWTJAK-QHCPKHFHSA-N -1 0 431.492 4.574 10 0 IJAERM O=C([O-])[C@@H]1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(F)(F)F ZINC000725271522 557369777 /nfs/dbraw/zinc/36/97/77/557369777.db2.gz OURQPIOOFLPVPU-YHBQJITHSA-N -1 0 433.426 4.957 10 0 IJAERM O=C([O-])[C@H]1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(F)(F)F ZINC000725271521 557369836 /nfs/dbraw/zinc/36/98/36/557369836.db2.gz OURQPIOOFLPVPU-ORPRQENYSA-N -1 0 433.426 4.957 10 0 IJAERM C[C@@H]1CC[C@]2(C[C@@H]1C)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379391 568885197 /nfs/dbraw/zinc/88/51/97/568885197.db2.gz CTCXYXNNAZGYBS-HWWFIHQKSA-N -1 0 435.520 4.873 10 0 IJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3F)n2)c1 ZINC000073703539 524108169 /nfs/dbraw/zinc/10/81/69/524108169.db2.gz MXFJWJRAYZAPHH-UHFFFAOYSA-N -1 0 432.249 4.561 10 0 IJAERM CCOCCN(Cc1ccc(C(=O)[O-])o1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240803 557130839 /nfs/dbraw/zinc/13/08/39/557130839.db2.gz FSJNQKIRUOTOKQ-UHFFFAOYSA-N -1 0 435.476 4.765 10 0 IJAERM CC(C)[C@@H](C(=O)[O-])N(Cc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000309577649 557462437 /nfs/dbraw/zinc/46/24/37/557462437.db2.gz OXIBHLUYTIBEJL-DEOSSOPVSA-N -1 0 430.504 4.942 10 0 IJAERM C[C@@H]1CC[C@]2(C[C@@H]1C)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379402 568885220 /nfs/dbraw/zinc/88/52/20/568885220.db2.gz CTCXYXNNAZGYBS-UCHKMINESA-N -1 0 435.520 4.873 10 0 IJAERM C[C@@H]1C[C@H](C)C[C@@]2(C1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381049 568885889 /nfs/dbraw/zinc/88/58/89/568885889.db2.gz WUNRPRVIZXMEQF-UCHKMINESA-N -1 0 435.520 4.873 10 0 IJAERM O=C([O-])C[C@H]1CS[C@@H](C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079917 569162487 /nfs/dbraw/zinc/16/24/87/569162487.db2.gz YSTCCFVQKQYYGU-BUXKBTBVSA-N -1 0 437.439 4.716 10 0 IJAERM O=C([O-])COc1cc(-c2ccccc2)nc(Nc2ccc(OCc3ccccc3)cc2)n1 ZINC000073699883 527616180 /nfs/dbraw/zinc/61/61/80/527616180.db2.gz WHISQRBFUXDOQS-UHFFFAOYSA-N -1 0 427.460 4.930 10 0 IJAERM CC(C)[C@H](C(=O)[O-])N(Cc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000309577651 557223978 /nfs/dbraw/zinc/22/39/78/557223978.db2.gz OXIBHLUYTIBEJL-XMMPIXPASA-N -1 0 430.504 4.942 10 0 IJAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)o1 ZINC000616575050 569587255 /nfs/dbraw/zinc/58/72/55/569587255.db2.gz UZSJOIDUEFKLLS-LJQANCHMSA-N -1 0 442.265 4.707 10 0 IJAERM CCCCc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073697883 521286410 /nfs/dbraw/zinc/28/64/10/521286410.db2.gz FRTWFTCAKDGCHN-UHFFFAOYSA-N -1 0 446.551 4.585 10 0 IJAERM C[C@H]1CCCC[C@@H]1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000016608954 556617083 /nfs/dbraw/zinc/61/70/83/556617083.db2.gz OAVJZXPNCAJNDB-GDUINEDTSA-N -1 0 433.980 4.658 10 0 IJAERM O=C([O-])[C@@H]1CC[C@@H](Cc2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240994 557133094 /nfs/dbraw/zinc/13/30/94/557133094.db2.gz PUWVAGJUEYHAEA-BVZFJXPGSA-N -1 0 443.499 4.801 10 0 IJAERM CC[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc2cccnc21)c1ccccc1 ZINC000026673492 563035454 /nfs/dbraw/zinc/03/54/54/563035454.db2.gz KHXUQLMOPQHGCN-NRFANRHFSA-N -1 0 445.544 4.917 10 0 IJAERM CCOc1cccc2c1C[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379817 568885392 /nfs/dbraw/zinc/88/53/92/568885392.db2.gz FFQFNZSFUQKDAO-QHCPKHFHSA-N -1 0 429.472 4.850 10 0 IJAERM O=C([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1nc(-c2cccs2)cs1 ZINC000003767971 569456411 /nfs/dbraw/zinc/45/64/11/569456411.db2.gz RVDLXWOBPGISSG-UHFFFAOYSA-N -1 0 434.351 4.689 10 0 IJAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccoc1Br ZINC000616573572 569587230 /nfs/dbraw/zinc/58/72/30/569587230.db2.gz SCSMRXMXRNNDAL-GOSISDBHSA-N -1 0 442.265 4.707 10 0 IJAERM CN(C)c1ccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000723009147 556761797 /nfs/dbraw/zinc/76/17/97/556761797.db2.gz NRHQLMBFFLOYAH-IBGZPJMESA-N -1 0 444.531 4.535 10 0 IJAERM COc1ccc(CN(CC(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC ZINC000725240787 557130133 /nfs/dbraw/zinc/13/01/33/557130133.db2.gz CJDQKQUZFKNLGM-UHFFFAOYSA-N -1 0 447.487 4.540 10 0 IJAERM O=C([O-])c1ccc(CN(C[C@H]2CCCO2)C(=O)OCC2c3ccccc3-c3ccccc32)o1 ZINC000725241039 557132693 /nfs/dbraw/zinc/13/26/93/557132693.db2.gz SRWLXCNXEYZNFI-QGZVFWFLSA-N -1 0 447.487 4.908 10 0 IJAERM O=C([O-])COc1ccc(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000725240984 557133143 /nfs/dbraw/zinc/13/31/43/557133143.db2.gz PGZATRCGAPHQHU-UHFFFAOYSA-N -1 0 431.488 4.621 10 0 IJAERM CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-] ZINC000064978788 569078000 /nfs/dbraw/zinc/07/80/00/569078000.db2.gz VTSHINKGVBEQNO-UHFFFAOYSA-N -1 0 445.947 4.907 10 0 IJAERM O=C([O-])[C@@H]1Nc2ccc(Cl)cc2[C@@H]2[C@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21 ZINC000253495473 557119734 /nfs/dbraw/zinc/11/97/34/557119734.db2.gz FWTSKJIRYVHRKV-PXALQNAGSA-N -1 0 439.320 4.999 10 0 IJAERM COc1cc(CN(CC(=O)[O-])C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1 ZINC000725240777 557130498 /nfs/dbraw/zinc/13/04/98/557130498.db2.gz BSUIHDNBGMBZOW-UHFFFAOYSA-N -1 0 447.487 4.540 10 0 IJAERM CCOc1ccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000725240951 557131023 /nfs/dbraw/zinc/13/10/23/557131023.db2.gz NWDYVHVAIKRSBB-IBGZPJMESA-N -1 0 445.515 4.867 10 0 IJAERM CC[C@H](C)[C@@H]([C@@H](CC(=O)[O-])OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098210831 557234546 /nfs/dbraw/zinc/23/45/46/557234546.db2.gz PGTPCCZSMULGEB-IGUJJWBZSA-N -1 0 425.525 4.772 10 0 IJAERM CSCC[C@H]1SC[C@@H](CC(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079204 569162367 /nfs/dbraw/zinc/16/23/67/569162367.db2.gz RNXLCRSSCQFUEX-QVKFZJNVSA-N -1 0 443.590 4.907 10 0 IJAERM O=C([O-])C1(Oc2ccccc2)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241131 557133615 /nfs/dbraw/zinc/13/36/15/557133615.db2.gz YOVHATKWOOCILA-UHFFFAOYSA-N -1 0 443.499 4.934 10 0 IJAERM C[C@H]1CCCC[C@H]1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl ZINC000016608959 556617288 /nfs/dbraw/zinc/61/72/88/556617288.db2.gz OAVJZXPNCAJNDB-UFDAAVJISA-N -1 0 433.980 4.658 10 0 IJAERM O=C([O-])CCCOc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000725240769 557130415 /nfs/dbraw/zinc/13/04/15/557130415.db2.gz BHQOJRWELVJVRY-UHFFFAOYSA-N -1 0 431.488 4.969 10 0 IJAERM O=C([O-])c1csc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 ZINC000725240830 557131012 /nfs/dbraw/zinc/13/10/12/557131012.db2.gz HENQIDUUJPCJQQ-UHFFFAOYSA-N -1 0 434.517 4.970 10 0 IJAERM O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]1CC1(Cl)Cl ZINC000725246719 557146921 /nfs/dbraw/zinc/14/69/21/557146921.db2.gz UGMRGEXUNXINCV-ZIAGYGMSSA-N -1 0 434.319 4.810 10 0 IJAERM O=C([O-])[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000028654976 563061322 /nfs/dbraw/zinc/06/13/22/563061322.db2.gz KUROROGTRLAIQQ-DEOSSOPVSA-N -1 0 426.472 4.702 10 0 IJAERM O=C([O-])[C@H]1COC2(CCC(F)(F)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380853 568885892 /nfs/dbraw/zinc/88/58/92/568885892.db2.gz QTNKNDCMRQCLSG-HXUWFJFHSA-N -1 0 443.446 4.627 10 0 IJAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679634 526320310 /nfs/dbraw/zinc/32/03/10/526320310.db2.gz HMXQSQUVCSNKOP-GOSISDBHSA-N -1 0 428.414 4.668 10 0 IJAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(Cl)c(Cl)c1 ZINC000073660572 527623658 /nfs/dbraw/zinc/62/36/58/527623658.db2.gz VSNUKVCXXWHOER-UHFFFAOYSA-N -1 0 429.712 4.582 10 0 IJAERM O=C([O-])CS[C@H](C[C@@]1(c2ccc(Cl)cc2)NC(=O)CS1)c1ccc(Cl)cc1 ZINC000001661711 555708562 /nfs/dbraw/zinc/70/85/62/555708562.db2.gz OPUXJICUYBTEKY-VQIMIIECSA-N -1 0 442.389 4.958 10 0 IJAERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S ZINC000026771467 568916632 /nfs/dbraw/zinc/91/66/32/568916632.db2.gz GETHUDOMMOTXNB-AUUUKSDWSA-N -1 0 447.965 4.983 10 0 IJAERM C[C@@](Cc1c(F)cccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000142391093 568940393 /nfs/dbraw/zinc/94/03/93/568940393.db2.gz MRIVYBRWULFPFJ-VWLOTQADSA-N -1 0 437.442 4.889 10 0 IJAERM CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000064978782 569077963 /nfs/dbraw/zinc/07/79/63/569077963.db2.gz RAJHICPICOQSCB-UHFFFAOYSA-N -1 0 425.529 4.562 10 0 IJAERM O=C([O-])c1c([C@@H]2CCOC2)[nH]sc1=NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675076836 569162035 /nfs/dbraw/zinc/16/20/35/569162035.db2.gz SAPTUPBONGHSCE-CYBMUJFWSA-N -1 0 436.489 4.706 10 0 IJAERM Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[n-]2)cc1Cl ZINC000022854446 525086205 /nfs/dbraw/zinc/08/62/05/525086205.db2.gz MOVPJKGXVKOTFT-UHFFFAOYSA-N -1 0 435.336 4.514 10 0 IJAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680630 526274137 /nfs/dbraw/zinc/27/41/37/526274137.db2.gz BALFGEUZIHGLJQ-MRXNPFEDSA-N -1 0 428.414 4.525 10 0 IJAERM O=C([O-])c1cn(Cc2cccc(C(F)(F)F)c2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057346465 526402812 /nfs/dbraw/zinc/40/28/12/526402812.db2.gz UYQXPVQGOTUHDZ-UHFFFAOYSA-N -1 0 434.389 4.506 10 0 IJAERM Cc1nc([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)[O-] ZINC000725240881 557132524 /nfs/dbraw/zinc/13/25/24/557132524.db2.gz JPSVWAQAUCTXRD-HNNXBMFYSA-N -1 0 434.517 4.888 10 0 IJAERM C[C@@H](C(=O)[O-])N(CCOc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241095 557133354 /nfs/dbraw/zinc/13/33/54/557133354.db2.gz WUKGCXKEQODZDI-SFHVURJKSA-N -1 0 431.488 4.790 10 0 IJAERM O=C([O-])[C@@H](CCOCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000104841222 557136271 /nfs/dbraw/zinc/13/62/71/557136271.db2.gz IYYLJDCIQNUTTJ-XMMPIXPASA-N -1 0 431.488 4.585 10 0 IJAERM NC(=O)c1sc(-c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000001026428 562920036 /nfs/dbraw/zinc/92/00/36/562920036.db2.gz RQUBNDZTYBGFGG-UHFFFAOYSA-N -1 0 427.334 4.622 10 0 IJAERM O=C(COc1ccc(Cl)cc1Cl)N1[N-]C(=S)SC=C1c1ccc(F)cc1 ZINC000000639504 568880122 /nfs/dbraw/zinc/88/01/22/568880122.db2.gz JYBJTSWXIAOWPA-UHFFFAOYSA-N -1 0 429.325 4.875 10 0 IJAERM COc1cccc(C(=O)CS[C@@H]2CCN(Cc3ccccc3Cl)C/C2=C\C(=O)[O-])c1 ZINC000065748848 569297055 /nfs/dbraw/zinc/29/70/55/569297055.db2.gz HNSNLTKDLZAAOV-YGYUYSJASA-N -1 0 445.968 4.550 10 0 in-vitro IJAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680653 526273166 /nfs/dbraw/zinc/27/31/66/526273166.db2.gz LRJFOAQJPDUQIN-OAHLLOKOSA-N -1 0 428.414 4.525 10 0 IJAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2cccnc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679628 526320383 /nfs/dbraw/zinc/32/03/83/526320383.db2.gz CGNQJOQLCCJQSN-GOSISDBHSA-N -1 0 428.414 4.668 10 0 IJAERM C[C@H](C(=O)[O-])N(CCOc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241094 557133368 /nfs/dbraw/zinc/13/33/68/557133368.db2.gz WUKGCXKEQODZDI-GOSISDBHSA-N -1 0 431.488 4.790 10 0 IJAERM O=C([O-])c1cc(F)c2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725260537 557336876 /nfs/dbraw/zinc/33/68/76/557336876.db2.gz RXZQLLPVCJLXPC-UHFFFAOYSA-N -1 0 433.435 4.667 10 0 IJAERM O=C([O-])[C@@H](Cc1cc2ccccc2o1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000044320418 568620069 /nfs/dbraw/zinc/62/00/69/568620069.db2.gz MLDUOSGHPGZBDO-HSZRJFAPSA-N -1 0 427.456 4.967 10 0 IJAERM C[C@@H]1CC[C@]2(C[C@H]1C)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379397 568885218 /nfs/dbraw/zinc/88/52/18/568885218.db2.gz CTCXYXNNAZGYBS-NIULTJEISA-N -1 0 435.520 4.873 10 0 IJAERM O=C([O-])[C@@H](CSCCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226826982 569178212 /nfs/dbraw/zinc/17/82/12/569178212.db2.gz JMGPMRHMTUACOY-XMMPIXPASA-N -1 0 447.556 4.954 10 0 IJAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1cccc(C(F)(F)F)c1 ZINC000073660331 527593571 /nfs/dbraw/zinc/59/35/71/527593571.db2.gz SJLCNCPNKOIXJQ-UHFFFAOYSA-N -1 0 442.846 4.684 10 0 IJAERM CC(C)c1nc(C(=O)[O-])c2n1CCCN2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379069 568885017 /nfs/dbraw/zinc/88/50/17/568885017.db2.gz VSOBXIYJLYDDPM-UHFFFAOYSA-N -1 0 431.492 4.864 10 0 IJAERM C[C@@H]1C[C@@H](C)CC2(C1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381048 568885903 /nfs/dbraw/zinc/88/59/03/568885903.db2.gz WUNRPRVIZXMEQF-SEPYTNNBSA-N -1 0 435.520 4.873 10 0 IJAERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000026771471 568916705 /nfs/dbraw/zinc/91/67/05/568916705.db2.gz FYTXPOGXGSDZKC-AUUUKSDWSA-N -1 0 447.965 4.983 10 0 IJAERM CSCC[C@@H]1SC[C@H](CC(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079201 569162396 /nfs/dbraw/zinc/16/23/96/569162396.db2.gz RNXLCRSSCQFUEX-BTYIYWSLSA-N -1 0 443.590 4.907 10 0 IJAERM COc1ccc(C(=O)[O-])c2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000616578717 569587214 /nfs/dbraw/zinc/58/72/14/569587214.db2.gz PQBVBJALIFPZNH-UHFFFAOYSA-N -1 0 429.472 4.701 10 0 IJAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2cccnc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679631 526270472 /nfs/dbraw/zinc/27/04/72/526270472.db2.gz CGNQJOQLCCJQSN-SFHVURJKSA-N -1 0 428.414 4.668 10 0 IJAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073680648 526323534 /nfs/dbraw/zinc/32/35/34/526323534.db2.gz LRJFOAQJPDUQIN-HNNXBMFYSA-N -1 0 428.414 4.525 10 0 IJAERM N=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1c1nccs1 ZINC000035239433 526839787 /nfs/dbraw/zinc/83/97/87/526839787.db2.gz IZWAGKHGHGPIGH-VYUZCOAASA-N -1 0 431.882 4.810 10 0 IJAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(C(F)(F)F)cc1 ZINC000073660333 527594185 /nfs/dbraw/zinc/59/41/85/527594185.db2.gz JMRZTUWWVDKOBO-UHFFFAOYSA-N -1 0 442.846 4.684 10 0 IJAERM O=C([O-])[C@@H]1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(F)(F)F ZINC000725271516 557369813 /nfs/dbraw/zinc/36/98/13/557369813.db2.gz OURQPIOOFLPVPU-CFSSXQINSA-N -1 0 433.426 4.957 10 0 IJAERM Cc1ccccc1C1=CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000064978893 569078028 /nfs/dbraw/zinc/07/80/28/569078028.db2.gz WNPWUIYUTOVWAH-UHFFFAOYSA-N -1 0 431.467 4.773 10 0 IJAERM CSc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000226813505 569178312 /nfs/dbraw/zinc/17/83/12/569178312.db2.gz UBZZLJDGHXMDNA-HSZRJFAPSA-N -1 0 433.529 4.943 10 0 IJAERM O=C([O-])[C@H]1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(F)(F)F ZINC000725271520 557369816 /nfs/dbraw/zinc/36/98/16/557369816.db2.gz OURQPIOOFLPVPU-MJWYBRSISA-N -1 0 433.426 4.957 10 0 IJAERM COc1ccccc1C(=O)NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013726988 563001388 /nfs/dbraw/zinc/00/13/88/563001388.db2.gz MQQIVJZNLKLAEC-HSZRJFAPSA-N -1 0 449.528 4.538 10 0 IJAERM N#CCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)[O-] ZINC000380888757 568615692 /nfs/dbraw/zinc/61/56/92/568615692.db2.gz VBOYDGXKWJVLSP-RUZDIDTESA-N -1 0 440.499 4.847 10 0 IJAERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)SC1=S ZINC000026771469 568916628 /nfs/dbraw/zinc/91/66/28/568916628.db2.gz AYZMTSGJIDGETP-LSCADSNKSA-N -1 0 427.547 4.638 10 0 IJAERM O=C([O-])c1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(Br)cc2c1=O ZINC000057344117 526402495 /nfs/dbraw/zinc/40/24/95/526402495.db2.gz XOOKGRLRGMQWSS-UHFFFAOYSA-N -1 0 426.188 4.529 10 0 IJAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(Cl)c(Cl)c1 ZINC000073660321 527593696 /nfs/dbraw/zinc/59/36/96/527593696.db2.gz HWGMJEMYFRSLFW-UHFFFAOYSA-N -1 0 443.739 4.972 10 0 IJAERM O=C([O-])[C@H]1CC[C@H](Cc2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240996 557132987 /nfs/dbraw/zinc/13/29/87/557132987.db2.gz PUWVAGJUEYHAEA-IQGLISFBSA-N -1 0 443.499 4.801 10 0 IJAERM O=C([O-])[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCOCC1 ZINC000725271242 557369505 /nfs/dbraw/zinc/36/95/05/557369505.db2.gz JECAOLDZWOAHNK-LJQANCHMSA-N -1 0 437.536 4.823 10 0 IJAERM N#CCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000380888769 568615711 /nfs/dbraw/zinc/61/57/11/568615711.db2.gz VBOYDGXKWJVLSP-VWLOTQADSA-N -1 0 440.499 4.847 10 0 IJAERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S ZINC000026771466 568916635 /nfs/dbraw/zinc/91/66/35/568916635.db2.gz GETHUDOMMOTXNB-SZLZGVTBSA-N -1 0 447.965 4.983 10 0 IJAERM O=C([O-])[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1c1ccc(F)cc1 ZINC000328599956 569587887 /nfs/dbraw/zinc/58/78/87/569587887.db2.gz UWSXFCJJUMVNGA-PKTZIBPZSA-N -1 0 431.463 4.875 10 0 IJAERM