smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 ZINC000000678976 551523089 /nfs/dbraw/zinc/52/30/89/551523089.db2.gz HCQFGOSUEMUEIQ-UHFFFAOYSA-N -1 0 503.343 2.243 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc5c(c4)OCO5)CC3)cc21 ZINC000000720467 551537156 /nfs/dbraw/zinc/53/71/56/551537156.db2.gz RSFZUPOZBXKQNZ-UHFFFAOYSA-N -1 0 526.546 2.424 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21 ZINC000001204084 551624250 /nfs/dbraw/zinc/62/42/50/551624250.db2.gz ONXIXHMYSNAGEX-UHFFFAOYSA-N -1 0 516.551 2.328 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccc(F)cc1 ZINC000001839118 551713317 /nfs/dbraw/zinc/71/33/17/551713317.db2.gz GABCRYDSAMHURE-HSZRJFAPSA-N -1 0 515.423 2.312 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccc(F)cc1 ZINC000001839119 551713555 /nfs/dbraw/zinc/71/35/55/551713555.db2.gz GABCRYDSAMHURE-QHCPKHFHSA-N -1 0 515.423 2.312 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000002049472 551737462 /nfs/dbraw/zinc/73/74/62/551737462.db2.gz QDRSIQDHEDWBCQ-NYIUWGNGSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000002049474 551737512 /nfs/dbraw/zinc/73/75/12/551737512.db2.gz QDRSIQDHEDWBCQ-MVQVQHCTSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC ZINC000002049508 551737480 /nfs/dbraw/zinc/73/74/80/551737480.db2.gz IJOMFFGZFKANAJ-BXDIUNCMSA-N -1 0 508.552 2.270 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000002049510 551737691 /nfs/dbraw/zinc/73/76/91/551737691.db2.gz IJOMFFGZFKANAJ-JPFXZVHCSA-N -1 0 508.552 2.270 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002049516 551737697 /nfs/dbraw/zinc/73/76/97/551737697.db2.gz KQIAHMAJIDFFKJ-XFOXHJFNSA-N -1 0 568.604 2.288 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002049518 551737709 /nfs/dbraw/zinc/73/77/09/551737709.db2.gz KQIAHMAJIDFFKJ-AXADVEHHSA-N -1 0 568.604 2.288 50 0 KEAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3nn(C)cc3I)cc2)s1 ZINC000002096276 551761820 /nfs/dbraw/zinc/76/18/20/551761820.db2.gz YDPKYEQEUCOJKL-UHFFFAOYSA-N -1 0 577.455 2.366 50 0 KEAARM Cn1ncc(I)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002096279 551761923 /nfs/dbraw/zinc/76/19/23/551761923.db2.gz AUPCYELSAPSNMA-UHFFFAOYSA-N -1 0 548.413 2.409 50 0 KEAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3n[nH]cc3I)cc2)s1 ZINC000002105017 551762867 /nfs/dbraw/zinc/76/28/67/551762867.db2.gz KFVQAZRKCYXLCI-UHFFFAOYSA-N -1 0 504.335 2.481 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)nc21 ZINC000002190974 551789911 /nfs/dbraw/zinc/78/99/11/551789911.db2.gz HZVOCKRSQPVLMF-UHFFFAOYSA-N -1 0 545.419 2.109 50 0 KEAARM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4c(=O)n5ccccc5nc4N4CCCCC[C@@H]43)C2=O)cc1OC ZINC000002226826 551797127 /nfs/dbraw/zinc/79/71/27/551797127.db2.gz YCKBZAOVMBGQBD-KPURRNSFSA-N -1 0 545.596 2.324 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4c(C)onc4-c4ccccc4)CC3)nc21 ZINC000002238686 551798712 /nfs/dbraw/zinc/79/87/12/551798712.db2.gz KQKUIAGZPWWSGE-UHFFFAOYSA-N -1 0 547.597 2.310 50 0 KEAARM COc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)N(CCS(=O)(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000002248778 1066386463 /nfs/dbraw/zinc/38/64/63/1066386463.db2.gz SCXZSVZOVWSMML-VHEBQXMUSA-N -1 0 533.609 2.140 50 0 KEAARM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)n(-c2ccc(I)cc2)c1=O ZINC000002268254 551804673 /nfs/dbraw/zinc/80/46/73/551804673.db2.gz PKTJGGURKIYKQK-OAHLLOKOSA-N -1 0 522.251 2.113 50 0 KEAARM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)n(-c2ccc(I)cc2)c1=O ZINC000002268255 551804665 /nfs/dbraw/zinc/80/46/65/551804665.db2.gz PKTJGGURKIYKQK-HNNXBMFYSA-N -1 0 522.251 2.113 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)nc21 ZINC000002316700 552093043 /nfs/dbraw/zinc/09/30/43/552093043.db2.gz ZPEHJCWXZLGXEI-UHFFFAOYSA-N -1 0 545.419 2.109 50 0 KEAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000002321281 552094076 /nfs/dbraw/zinc/09/40/76/552094076.db2.gz BMCDXMSRHKIBOE-UHFFFAOYSA-N -1 0 503.562 2.430 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3N)cc2)nc(C)n1 ZINC000002374244 552105961 /nfs/dbraw/zinc/10/59/61/552105961.db2.gz AGOWLGSZGSFDAL-UHFFFAOYSA-N -1 0 500.566 2.190 50 0 KEAARM CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O[C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)=C[C@@H]21 ZINC000002582894 1066439396 /nfs/dbraw/zinc/43/93/96/1066439396.db2.gz UWXZAZRSQQLWKH-NFBLLMJTSA-N -1 0 520.575 2.151 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)nc(C)n1 ZINC000002626717 552138930 /nfs/dbraw/zinc/13/89/30/552138930.db2.gz NXMDULUXODTYQK-UHFFFAOYSA-N -1 0 545.643 2.476 50 0 KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000002630668 552139716 /nfs/dbraw/zinc/13/97/16/552139716.db2.gz VAKDVAAZZLCNMS-UHFFFAOYSA-N -1 0 526.593 2.356 50 0 KEAARM O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000002633579 552140513 /nfs/dbraw/zinc/14/05/13/552140513.db2.gz QTSYWGDLPQJRJD-UHFFFAOYSA-N -1 0 549.652 2.467 50 0 KEAARM O=C([O-])c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O ZINC000002644004 552144121 /nfs/dbraw/zinc/14/41/21/552144121.db2.gz OQMLZHABXASMDX-UHFFFAOYSA-N -1 0 529.546 2.456 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc21 ZINC000002650169 552146088 /nfs/dbraw/zinc/14/60/88/552146088.db2.gz DIPYPJQGIVRWJK-UHFFFAOYSA-N -1 0 517.535 2.141 50 0 KEAARM O=C(CCc1nnc(SCC(=O)N2CCc3ccccc32)[n-]c1=O)OCC(=O)N1CCc2ccccc21 ZINC000002659835 552150251 /nfs/dbraw/zinc/15/02/51/552150251.db2.gz BSYUVFDFGNTBAN-UHFFFAOYSA-N -1 0 519.583 2.324 50 0 KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002668870 552152229 /nfs/dbraw/zinc/15/22/29/552152229.db2.gz WUDWHMYRTPEBLR-UHFFFAOYSA-N -1 0 508.603 2.217 50 0 KEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 ZINC000002683870 552156203 /nfs/dbraw/zinc/15/62/03/552156203.db2.gz IIPNMEUNBPMULB-UHFFFAOYSA-N -1 0 531.616 2.167 50 0 KEAARM Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)[nH]c(=O)c2c1C ZINC000002710622 552160708 /nfs/dbraw/zinc/16/07/08/552160708.db2.gz QLZSZBOHHYZOSP-UHFFFAOYSA-N -1 0 510.619 2.475 50 0 KEAARM COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)c(OC)c1 ZINC000002712619 552161018 /nfs/dbraw/zinc/16/10/18/552161018.db2.gz YAVLLPSBSNUEAT-UHFFFAOYSA-N -1 0 515.548 2.370 50 0 KEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1OC ZINC000002712621 552160960 /nfs/dbraw/zinc/16/09/60/552160960.db2.gz RJSJNOGADFPUKC-UHFFFAOYSA-N -1 0 513.532 2.124 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)cc4C4CC4)[C@@H]3SC2)s1 ZINC000002732723 552168578 /nfs/dbraw/zinc/16/85/78/552168578.db2.gz TYXCDQDQPWHCQL-KSSFIOAISA-N -1 0 542.615 2.389 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)cc4C4CC4)[C@H]3SC2)s1 ZINC000002732724 552168574 /nfs/dbraw/zinc/16/85/74/552168574.db2.gz TYXCDQDQPWHCQL-KBXCAEBGSA-N -1 0 542.615 2.389 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)cc4C4CC4)[C@@H]3SC2)s1 ZINC000002732725 552168596 /nfs/dbraw/zinc/16/85/96/552168596.db2.gz TYXCDQDQPWHCQL-KDOFPFPSSA-N -1 0 542.615 2.389 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)cc4C4CC4)[C@H]3SC2)s1 ZINC000002732726 552168588 /nfs/dbraw/zinc/16/85/88/552168588.db2.gz TYXCDQDQPWHCQL-RDTXWAMCSA-N -1 0 542.615 2.389 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C)[C@H]3SC2)s1 ZINC000002732812 552168866 /nfs/dbraw/zinc/16/88/66/552168866.db2.gz UKYSLASHEMIDQU-MLGOLLRUSA-N -1 0 551.022 2.473 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C)[C@H]3SC2)s1 ZINC000002732813 552168776 /nfs/dbraw/zinc/16/87/76/552168776.db2.gz UKYSLASHEMIDQU-BLLLJJGKSA-N -1 0 551.022 2.473 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000002732814 552168820 /nfs/dbraw/zinc/16/88/20/552168820.db2.gz UKYSLASHEMIDQU-WBMJQRKESA-N -1 0 551.022 2.473 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000002732815 552168847 /nfs/dbraw/zinc/16/88/47/552168847.db2.gz UKYSLASHEMIDQU-LRDDRELGSA-N -1 0 551.022 2.473 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002773429 552185804 /nfs/dbraw/zinc/18/58/04/552185804.db2.gz OAWZKGAXHDSTMB-NYIUWGNGSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002773431 552185773 /nfs/dbraw/zinc/18/57/73/552185773.db2.gz OAWZKGAXHDSTMB-MVQVQHCTSA-N -1 0 538.578 2.279 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(Cl)c(C(F)(F)F)nn4C)[C@@H]3SC2)s1 ZINC000002784552 552189702 /nfs/dbraw/zinc/18/97/02/552189702.db2.gz XCHROZGFNMDEOE-RTHLEPHNSA-N -1 0 554.985 2.397 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(Cl)c(C(F)(F)F)nn4C)[C@H]3SC2)s1 ZINC000002784553 552189627 /nfs/dbraw/zinc/18/96/27/552189627.db2.gz XCHROZGFNMDEOE-RMLUDKJBSA-N -1 0 554.985 2.397 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(Cl)c(C(F)(F)F)nn4C)[C@@H]3SC2)s1 ZINC000002784554 552189643 /nfs/dbraw/zinc/18/96/43/552189643.db2.gz XCHROZGFNMDEOE-CLAHSXSESA-N -1 0 554.985 2.397 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(Cl)c(C(F)(F)F)nn4C)[C@H]3SC2)s1 ZINC000002784555 552189749 /nfs/dbraw/zinc/18/97/49/552189749.db2.gz XCHROZGFNMDEOE-XLKFXECMSA-N -1 0 554.985 2.397 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4nc(C)c(Br)c4C)[C@H]3SC2)s1 ZINC000002786100 552190321 /nfs/dbraw/zinc/19/03/21/552190321.db2.gz GRQGINJLBIEVPX-RHSMWYFYSA-N -1 0 573.520 2.343 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4nc(C)c(Br)c4C)[C@H]3SC2)s1 ZINC000002786101 552190428 /nfs/dbraw/zinc/19/04/28/552190428.db2.gz GRQGINJLBIEVPX-WMLDXEAASA-N -1 0 573.520 2.343 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4nc(C)c(Br)c4C)[C@@H]3SC2)s1 ZINC000002786102 552190345 /nfs/dbraw/zinc/19/03/45/552190345.db2.gz GRQGINJLBIEVPX-PBHICJAKSA-N -1 0 573.520 2.343 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4nc(C)c(Br)c4C)[C@@H]3SC2)s1 ZINC000002786103 552190328 /nfs/dbraw/zinc/19/03/28/552190328.db2.gz GRQGINJLBIEVPX-YOEHRIQHSA-N -1 0 573.520 2.343 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4ncc(Cl)c4C)[C@H]3SC2)s1 ZINC000002788723 552191488 /nfs/dbraw/zinc/19/14/88/552191488.db2.gz XYRPGPNXVVZDQD-JIYNIHLBSA-N -1 0 515.042 2.097 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)(F)F)cc4C4CC4)[C@@H]3SC2)s1 ZINC000002809180 552196676 /nfs/dbraw/zinc/19/66/76/552196676.db2.gz JGCTWQFRMKBSGJ-YOEHRIQHSA-N -1 0 560.605 2.470 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C(F)(F)F)cc4C4CC4)[C@H]3SC2)s1 ZINC000002809181 552196595 /nfs/dbraw/zinc/19/65/95/552196595.db2.gz JGCTWQFRMKBSGJ-WMLDXEAASA-N -1 0 560.605 2.470 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)(F)F)cc4C4CC4)[C@@H]3SC2)s1 ZINC000002809182 552196680 /nfs/dbraw/zinc/19/66/80/552196680.db2.gz JGCTWQFRMKBSGJ-PBHICJAKSA-N -1 0 560.605 2.470 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)(F)F)cc4C4CC4)[C@H]3SC2)s1 ZINC000002809183 552196684 /nfs/dbraw/zinc/19/66/84/552196684.db2.gz JGCTWQFRMKBSGJ-RHSMWYFYSA-N -1 0 560.605 2.470 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)cc4C)[C@H]3SC2)s1 ZINC000002809381 552196637 /nfs/dbraw/zinc/19/66/37/552196637.db2.gz PQWDWFMGUGKHFZ-YYDSMBMDSA-N -1 0 548.594 2.462 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000002809588 552196908 /nfs/dbraw/zinc/19/69/08/552196908.db2.gz AOCKKLGPVFUIDD-SUGDGZHXSA-N -1 0 543.096 2.480 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)cc4C)[C@H]3SC2)s1 ZINC000002809728 552196906 /nfs/dbraw/zinc/19/69/06/552196906.db2.gz PSPRBEWXKFTTPP-CZUORRHYSA-N -1 0 548.594 2.291 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)cc4C)[C@H]3SC2)s1 ZINC000002809729 552196910 /nfs/dbraw/zinc/19/69/10/552196910.db2.gz PSPRBEWXKFTTPP-XJKSGUPXSA-N -1 0 548.594 2.291 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)cc4C)[C@@H]3SC2)s1 ZINC000002809730 552196917 /nfs/dbraw/zinc/19/69/17/552196917.db2.gz PSPRBEWXKFTTPP-CJNGLKHVSA-N -1 0 548.594 2.291 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)cc4C)[C@@H]3SC2)s1 ZINC000002809731 552196901 /nfs/dbraw/zinc/19/69/01/552196901.db2.gz PSPRBEWXKFTTPP-BBRMVZONSA-N -1 0 548.594 2.291 50 0 KEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)cc2)n1 ZINC000002837973 552198166 /nfs/dbraw/zinc/19/81/66/552198166.db2.gz CRMNBOOVXPZPEQ-UHFFFAOYSA-N -1 0 515.573 2.068 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 ZINC000002872481 552206837 /nfs/dbraw/zinc/20/68/37/552206837.db2.gz RIHHNCUDOWMFSI-XMMPIXPASA-N -1 0 511.460 2.367 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 ZINC000002872482 552206899 /nfs/dbraw/zinc/20/68/99/552206899.db2.gz RIHHNCUDOWMFSI-DEOSSOPVSA-N -1 0 511.460 2.367 50 0 KEAARM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc2c(c1)OCO2 ZINC000002876466 552207685 /nfs/dbraw/zinc/20/76/85/552207685.db2.gz QBAMMTUQLMLHSU-UHFFFAOYSA-N -1 0 510.575 2.077 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000002932494 552226418 /nfs/dbraw/zinc/22/64/18/552226418.db2.gz IRXZYTJMFHJEAX-UHFFFAOYSA-N -1 0 558.663 2.303 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc1)c2=O ZINC000002973514 552245178 /nfs/dbraw/zinc/24/51/78/552245178.db2.gz BTCRVWGHCNKTOM-UHFFFAOYSA-N -1 0 552.634 2.140 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)cc1 ZINC000002974409 552246702 /nfs/dbraw/zinc/24/67/02/552246702.db2.gz BVUOSEJLNREAPT-UHFFFAOYSA-N -1 0 518.617 2.354 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)cc2)cc1 ZINC000002975434 552246666 /nfs/dbraw/zinc/24/66/66/552246666.db2.gz QQQBLYFQPHJCIH-UHFFFAOYSA-N -1 0 538.607 2.456 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cc(N5CCOCC5)ccc4[n-]c3=S)cc2)cc1 ZINC000002976105 552248543 /nfs/dbraw/zinc/24/85/43/552248543.db2.gz KOTCCNDKYNLHTR-UHFFFAOYSA-N -1 0 579.704 2.190 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)cc1 ZINC000003052060 552278340 /nfs/dbraw/zinc/27/83/40/552278340.db2.gz SZPMMQMIFOBDDL-UHFFFAOYSA-N -1 0 538.607 2.082 50 0 KEAARM NC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 ZINC000003109840 552289558 /nfs/dbraw/zinc/28/95/58/552289558.db2.gz WVBHNRYTQYCFPH-OQLLNIDSSA-N -1 0 539.389 2.481 50 0 KEAARM O=C([O-])c1ccc(C(=O)c2c3c(=O)n(-c4cccc(O)c4)c(=O)c3cc3c(=O)n(-c4cccc(O)c4)c(=O)c32)cc1 ZINC000003142794 552295031 /nfs/dbraw/zinc/29/50/31/552295031.db2.gz PCRFOVGMSDFVLC-UHFFFAOYSA-N -1 0 548.463 2.231 50 0 KEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)n1 ZINC000003213112 552306021 /nfs/dbraw/zinc/30/60/21/552306021.db2.gz ASJZZEGYZDKPCU-UHFFFAOYSA-N -1 0 531.616 2.167 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)no1 ZINC000003215918 552307519 /nfs/dbraw/zinc/30/75/19/552307519.db2.gz LBIWZSLHTYOFNW-UHFFFAOYSA-N -1 0 520.589 2.365 50 0 KEAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1C ZINC000003226421 552313101 /nfs/dbraw/zinc/31/31/01/552313101.db2.gz MSORVBXDJCJFTC-UHFFFAOYSA-N -1 0 550.615 2.131 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1 ZINC000003262413 552327026 /nfs/dbraw/zinc/32/70/26/552327026.db2.gz KNQPKEVBCQQNTM-UHFFFAOYSA-N -1 0 523.618 2.161 50 0 KEAARM COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC ZINC000003329220 552358425 /nfs/dbraw/zinc/35/84/25/552358425.db2.gz ZRCKWXFRFFYPDE-FPYGCLRLSA-N -1 0 531.008 2.150 50 0 KEAARM COC(=O)c1sc(S(=O)(=O)[N-]CC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)c(C(=O)OC)c1C ZINC000003330037 552359000 /nfs/dbraw/zinc/35/90/00/552359000.db2.gz BUNDCOQDQHRJDF-UHFFFAOYSA-N -1 0 549.579 2.247 50 0 KEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)cc1 ZINC000003331604 552359555 /nfs/dbraw/zinc/35/95/55/552359555.db2.gz FNBWJWKCPSZYTG-SFHVURJKSA-N -1 0 521.539 2.472 50 0 KEAARM COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000003363120 552372176 /nfs/dbraw/zinc/37/21/76/552372176.db2.gz IDKYOCMWSRKHKA-UHFFFAOYSA-N -1 0 514.512 2.339 50 0 KEAARM CCN(C(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 ZINC000003392313 552379584 /nfs/dbraw/zinc/37/95/84/552379584.db2.gz QMEGPHSCVJXNRD-OAHLLOKOSA-N -1 0 519.576 2.351 50 0 KEAARM NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003430855 552385219 /nfs/dbraw/zinc/38/52/19/552385219.db2.gz FZWWBFJVULPJNE-UHFFFAOYSA-N -1 0 511.512 2.153 50 0 KEAARM CCOC(=O)[C@@](NC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(OCC)C(F)(F)F ZINC000003991796 552425269 /nfs/dbraw/zinc/42/52/69/552425269.db2.gz XVTYPPOTIYXWSW-GOSISDBHSA-N -1 0 521.474 2.266 50 0 KEAARM CCOC(=O)[C@](NC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(OCC)C(F)(F)F ZINC000003991797 552425228 /nfs/dbraw/zinc/42/52/28/552425228.db2.gz XVTYPPOTIYXWSW-SFHVURJKSA-N -1 0 521.474 2.266 50 0 KEAARM Cc1ccccc1S(=O)(=O)[N-]C(=O)n1ncc2c1N(c1c(C)ccc(S(=O)(=O)N3CCOCC3)c1C)CC2 ZINC000004043588 552430348 /nfs/dbraw/zinc/43/03/48/552430348.db2.gz OXNKEAIWSVNKCY-UHFFFAOYSA-N -1 0 559.670 2.470 50 0 KEAARM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004534207 552463891 /nfs/dbraw/zinc/46/38/91/552463891.db2.gz DDROKKYSSQPXQO-FWEHEUNISA-N -1 0 696.827 2.014 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCN1CCN(C(=S)Nc3cc(C(=O)OC)ccc3C(=O)OC)CC1)c2=O ZINC000004767842 552481176 /nfs/dbraw/zinc/48/11/76/552481176.db2.gz CZIVVNFQPNJFSO-UHFFFAOYSA-N -1 0 599.691 2.433 50 0 KEAARM C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1 ZINC000005273824 552496357 /nfs/dbraw/zinc/49/63/57/552496357.db2.gz TWURVFFNODFJBJ-PEARBKPGSA-N -1 0 610.733 2.039 50 0 KEAARM CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)C(F)(F)F ZINC000005729444 552507811 /nfs/dbraw/zinc/50/78/11/552507811.db2.gz YGQANBCTQPYFME-GOSISDBHSA-N -1 0 505.475 2.046 50 0 KEAARM CCOC(=O)[C@H](Cc1cc(I)c([O-])c(I)c1)NC(C)=O ZINC000005757985 552508582 /nfs/dbraw/zinc/50/85/82/552508582.db2.gz BPKHOPGWGZAARI-NSHDSACASA-N -1 0 503.074 2.212 50 0 KEAARM CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](COCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)O[C@H]2O1 ZINC000006101442 552534444 /nfs/dbraw/zinc/53/44/44/552534444.db2.gz RUUDMBRNWSHHLV-JUSBFGHESA-N -1 0 555.631 2.296 50 0 biogenic KEAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000006110849 552534560 /nfs/dbraw/zinc/53/45/60/552534560.db2.gz IHIAANBBPXSEGT-CVEARBPZSA-N -1 0 512.617 2.264 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1 ZINC000006142760 552544232 /nfs/dbraw/zinc/54/42/32/552544232.db2.gz RHTZYNONEZENKX-UHFFFAOYSA-N -1 0 533.588 2.195 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccncc4)o3)cc2)nc(OC)n1 ZINC000006142957 552544483 /nfs/dbraw/zinc/54/44/83/552544483.db2.gz IDCWCARWIPTEFS-UHFFFAOYSA-N -1 0 529.560 2.470 50 0 KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000006858503 552974433 /nfs/dbraw/zinc/97/44/33/552974433.db2.gz WBWWGRHZICKQGZ-FETCCXJJSA-N -1 0 515.713 2.368 50 0 endogenous,in-man KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000008214684 552984528 /nfs/dbraw/zinc/98/45/28/552984528.db2.gz WBWWGRHZICKQGZ-HZAMXZRMSA-N -1 0 515.713 2.368 50 0 endogenous,in-man KEAARM COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000008400539 553004951 /nfs/dbraw/zinc/00/49/51/553004951.db2.gz ZCRJWQNTCHZYBB-UHFFFAOYSA-N -1 0 533.588 2.195 50 0 KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000008431382 553022937 /nfs/dbraw/zinc/02/29/37/553022937.db2.gz QDPNLMINJGGREW-UHFFFAOYSA-N -1 0 507.619 2.378 50 0 KEAARM CCOC(=O)N[C@](Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008445383 553054234 /nfs/dbraw/zinc/05/42/34/553054234.db2.gz AIRYEMADROODMT-GOSISDBHSA-N -1 0 521.474 2.266 50 0 KEAARM CCOC(=O)N[C@@](Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008445384 553054198 /nfs/dbraw/zinc/05/41/98/553054198.db2.gz AIRYEMADROODMT-SFHVURJKSA-N -1 0 521.474 2.266 50 0 KEAARM CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)C(F)(F)F ZINC000008445386 553054210 /nfs/dbraw/zinc/05/42/10/553054210.db2.gz YGQANBCTQPYFME-SFHVURJKSA-N -1 0 505.475 2.046 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)nc(OC)n1 ZINC000008445673 553054666 /nfs/dbraw/zinc/05/46/66/553054666.db2.gz NSRZAOJMWIXZIU-UHFFFAOYSA-N -1 0 547.615 2.331 50 0 KEAARM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2)C[C@H](C)O1 ZINC000008686828 553116016 /nfs/dbraw/zinc/11/60/16/553116016.db2.gz NSUYAXUBKNNXTB-IRXDYDNUSA-N -1 0 531.616 2.328 50 0 KEAARM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2)C[C@@H](C)O1 ZINC000008686830 553116099 /nfs/dbraw/zinc/11/60/99/553116099.db2.gz NSUYAXUBKNNXTB-IAGOWNOFSA-N -1 0 531.616 2.328 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4ncc(Cl)c4C)[C@H]3SC2)s1 ZINC000008715735 553128787 /nfs/dbraw/zinc/12/87/87/553128787.db2.gz XYRPGPNXVVZDQD-YYDSMBMDSA-N -1 0 515.042 2.097 50 0 KEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1Cl ZINC000008757008 553136234 /nfs/dbraw/zinc/13/62/34/553136234.db2.gz APNNFEGALBKCDV-VQTJNVASSA-N -1 0 503.899 2.306 50 0 KEAARM CSCC[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)[O-] ZINC000008789950 553146169 /nfs/dbraw/zinc/14/61/69/553146169.db2.gz AYAWCROTMRTKRY-PCGFQKROSA-N -1 0 520.611 2.465 50 0 biogenic KEAARM CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000008790015 553146120 /nfs/dbraw/zinc/14/61/20/553146120.db2.gz MYYHSDWJYWRFHS-SXLOBPIMSA-N -1 0 505.612 2.046 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000008791051 553146798 /nfs/dbraw/zinc/14/67/98/553146798.db2.gz BRXJCHCIHOYONE-JBACZVJFSA-N -1 0 519.639 2.436 50 0 biogenic KEAARM Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)NCCCC(=O)[O-])C(C)C)c(C)c3cc2c1C ZINC000008876383 553175352 /nfs/dbraw/zinc/17/53/52/553175352.db2.gz JIVVNPIECVQRQS-RUZDIDTESA-N -1 0 527.574 2.245 50 0 biogenic KEAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21 ZINC000008876588 553175395 /nfs/dbraw/zinc/17/53/95/553175395.db2.gz CDTRAUQXAAZAQN-VXKWHMMOSA-N -1 0 502.527 2.284 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])c3ccccc3)CC2)C(C)C)cc1 ZINC000008918102 553187578 /nfs/dbraw/zinc/18/75/78/553187578.db2.gz BUKIYBRHWQNVOV-GOTSBHOMSA-N -1 0 515.632 2.479 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)[O-])CC2)cc1 ZINC000008918203 553187842 /nfs/dbraw/zinc/18/78/42/553187842.db2.gz GSNXJTQRZMLWRG-ZEQRLZLVSA-N -1 0 527.643 2.199 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C3=CCC=CC3)CC2)C(C)C)cc1 ZINC000008918206 553187839 /nfs/dbraw/zinc/18/78/39/553187839.db2.gz GKANPDAWSXHDRY-GOTSBHOMSA-N -1 0 517.648 2.382 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000008918293 553188034 /nfs/dbraw/zinc/18/80/34/553188034.db2.gz KQVDNWJMACTHOH-QMMLZNLJSA-N -1 0 527.709 2.249 50 0 biogenic KEAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000008918317 553188043 /nfs/dbraw/zinc/18/80/43/553188043.db2.gz WDWJMHXXMKDCOZ-SFTDATJTSA-N -1 0 527.709 2.249 50 0 biogenic KEAARM Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccc(Br)cc1)=NN3c1ccc(C(=O)[O-])cc1 ZINC000008926313 553191293 /nfs/dbraw/zinc/19/12/93/553191293.db2.gz ZJLQAWROISQOOC-UHFFFAOYSA-N -1 0 509.320 2.450 50 0 KEAARM CCOC(=O)[C@@]([N-]c1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)(NC(C)=O)C(F)(F)F ZINC000008926471 553191283 /nfs/dbraw/zinc/19/12/83/553191283.db2.gz HIEPFWWYBZYXTM-IRXDYDNUSA-N -1 0 504.380 2.378 50 0 KEAARM CCOC(=O)[C@](O)(c1ccc(OC)c([N-][C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000008926472 553191239 /nfs/dbraw/zinc/19/12/39/553191239.db2.gz HIEPFWWYBZYXTM-SJORKVTESA-N -1 0 504.380 2.378 50 0 KEAARM CCOC(=O)[C@@](O)(c1ccc(OC)c([N-][C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000008926473 553191263 /nfs/dbraw/zinc/19/12/63/553191263.db2.gz HIEPFWWYBZYXTM-DLBZAZTESA-N -1 0 504.380 2.378 50 0 KEAARM CCOC(=O)[C@](O)(c1ccc(OC)c([N-][C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000008926474 553191234 /nfs/dbraw/zinc/19/12/34/553191234.db2.gz HIEPFWWYBZYXTM-IAGOWNOFSA-N -1 0 504.380 2.378 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4Cl)o3)[C@H]2SC1 ZINC000008927964 553192417 /nfs/dbraw/zinc/19/24/17/553192417.db2.gz BGJBWIBGCRMOBO-DYESRHJHSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4Cl)o3)[C@@H]2SC1 ZINC000008927966 553192380 /nfs/dbraw/zinc/19/23/80/553192380.db2.gz BGJBWIBGCRMOBO-UTKZUKDTSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccccc4Cl)o3)[C@H]2SC1 ZINC000008927968 553192386 /nfs/dbraw/zinc/19/23/86/553192386.db2.gz BGJBWIBGCRMOBO-LAUBAEHRSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccccc4Cl)o3)[C@@H]2SC1 ZINC000008927969 553192349 /nfs/dbraw/zinc/19/23/49/553192349.db2.gz BGJBWIBGCRMOBO-UWJYYQICSA-N -1 0 506.920 2.427 50 0 KEAARM CCc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)o2)cc1 ZINC000008927978 553192342 /nfs/dbraw/zinc/19/23/42/553192342.db2.gz GTGVDZRLWLTUDB-WMZHIEFXSA-N -1 0 500.529 2.336 50 0 KEAARM CCc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)o2)cc1 ZINC000008927979 553192340 /nfs/dbraw/zinc/19/23/40/553192340.db2.gz GTGVDZRLWLTUDB-AUSIDOKSSA-N -1 0 500.529 2.336 50 0 KEAARM CCc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]34)o2)cc1 ZINC000008927981 553192376 /nfs/dbraw/zinc/19/23/76/553192376.db2.gz GTGVDZRLWLTUDB-CVDCTZTESA-N -1 0 500.529 2.336 50 0 KEAARM CCc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]34)o2)cc1 ZINC000008927982 553192396 /nfs/dbraw/zinc/19/23/96/553192396.db2.gz GTGVDZRLWLTUDB-XXBNENTESA-N -1 0 500.529 2.336 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc21 ZINC000009019539 553201024 /nfs/dbraw/zinc/20/10/24/553201024.db2.gz XPZUDUQAEAHUKG-UHFFFAOYSA-N -1 0 524.647 2.249 50 0 KEAARM O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000009108906 553209688 /nfs/dbraw/zinc/20/96/88/553209688.db2.gz AJMBRLXZJKKOLO-ZEQRLZLVSA-N -1 0 512.522 2.473 50 0 biogenic KEAARM CCOC(=O)c1cccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)[O-])cn(CC)c4n3)CC2)c1 ZINC000009130787 553213448 /nfs/dbraw/zinc/21/34/48/553213448.db2.gz CWULQULDCAFHBO-UHFFFAOYSA-N -1 0 510.576 2.205 50 0 KEAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000009171295 553215928 /nfs/dbraw/zinc/21/59/28/553215928.db2.gz WHWBYXWGMLZPCA-CNNODRBYSA-N -1 0 509.563 2.275 50 0 KEAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000009171307 553215927 /nfs/dbraw/zinc/21/59/27/553215927.db2.gz WHWBYXWGMLZPCA-NNMXDRDESA-N -1 0 509.563 2.275 50 0 KEAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCSC)C(=O)[O-])CC1 ZINC000009185372 553217218 /nfs/dbraw/zinc/21/72/18/553217218.db2.gz IRPTXTYJPUGQSW-QMMLZNLJSA-N -1 0 527.709 2.249 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)[C@H]2SC1 ZINC000009201700 553219925 /nfs/dbraw/zinc/21/99/25/553219925.db2.gz UZDJAUSXPPRLAJ-DYESRHJHSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)[C@@H]2SC1 ZINC000009201707 553219938 /nfs/dbraw/zinc/21/99/38/553219938.db2.gz UZDJAUSXPPRLAJ-UTKZUKDTSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)[C@H]2SC1 ZINC000009201713 553220080 /nfs/dbraw/zinc/22/00/80/553220080.db2.gz UZDJAUSXPPRLAJ-LAUBAEHRSA-N -1 0 506.920 2.427 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)[C@@H]2SC1 ZINC000009201722 553220099 /nfs/dbraw/zinc/22/00/99/553220099.db2.gz UZDJAUSXPPRLAJ-UWJYYQICSA-N -1 0 506.920 2.427 50 0 KEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])CC2)C(C)C)cc1 ZINC000009209487 553220270 /nfs/dbraw/zinc/22/02/70/553220270.db2.gz BTSLAJVJQWBZPB-ZEQRLZLVSA-N -1 0 529.659 2.349 50 0 KEAARM O=C([O-])C=CC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000009234931 553225174 /nfs/dbraw/zinc/22/51/74/553225174.db2.gz KHASLEHJBLISQP-WAVCKPEOSA-N -1 0 501.289 2.479 50 0 KEAARM COC(=O)[C@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@H]1C ZINC000009273940 553232409 /nfs/dbraw/zinc/23/24/09/553232409.db2.gz DSIWMBJGALIHHO-OLZOCXBDSA-N -1 0 520.583 2.129 50 0 KEAARM COC(=O)[C@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000009273941 553232456 /nfs/dbraw/zinc/23/24/56/553232456.db2.gz DSIWMBJGALIHHO-STQMWFEESA-N -1 0 520.583 2.129 50 0 KEAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O ZINC000009319067 553241340 /nfs/dbraw/zinc/24/13/40/553241340.db2.gz FODDSGRVNHFQND-ZEQRLZLVSA-N -1 0 512.522 2.473 50 0 biogenic KEAARM O=C([O-])[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000009320573 553241469 /nfs/dbraw/zinc/24/14/69/553241469.db2.gz CQSNARPFFACGSD-GOTSBHOMSA-N -1 0 515.522 2.177 50 0 biogenic KEAARM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000009324366 553241721 /nfs/dbraw/zinc/24/17/21/553241721.db2.gz OGBNMXWXSDFNPF-OQLLNIDSSA-N -1 0 504.293 2.453 50 0 KEAARM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000009324368 553241728 /nfs/dbraw/zinc/24/17/28/553241728.db2.gz WNCSNHMNNQODFV-OQLLNIDSSA-N -1 0 504.293 2.453 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@H]2SC1 ZINC000009431599 553261174 /nfs/dbraw/zinc/26/11/74/553261174.db2.gz DOFPZHNBLIUWEV-DYESRHJHSA-N -1 0 508.455 2.052 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@@H]2SC1 ZINC000009431601 553261189 /nfs/dbraw/zinc/26/11/89/553261189.db2.gz DOFPZHNBLIUWEV-UTKZUKDTSA-N -1 0 508.455 2.052 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@H]2SC1 ZINC000009431603 553261200 /nfs/dbraw/zinc/26/12/00/553261200.db2.gz DOFPZHNBLIUWEV-LAUBAEHRSA-N -1 0 508.455 2.052 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@@H]2SC1 ZINC000009431605 553261172 /nfs/dbraw/zinc/26/11/72/553261172.db2.gz DOFPZHNBLIUWEV-UWJYYQICSA-N -1 0 508.455 2.052 50 0 KEAARM CCOC(=O)c1ccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)[O-])cn(CC)c4n3)CC2)cc1 ZINC000009433991 553263563 /nfs/dbraw/zinc/26/35/63/553263563.db2.gz XEHPFAKPFPCUFA-UHFFFAOYSA-N -1 0 510.576 2.205 50 0 KEAARM CC(=O)[N-]S(=O)(=O)c1ccc(CCNC(=O)Cc2c(C)c3c(OC(C)=O)cc(C)cc3oc2=O)cc1 ZINC000009435260 553264122 /nfs/dbraw/zinc/26/41/22/553264122.db2.gz KKXKIVCMFYVJPQ-UHFFFAOYSA-N -1 0 514.556 2.061 50 0 KEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCN(c4ccccc4)CC3)[n-]c2=O)cc1OC ZINC000009489625 553273204 /nfs/dbraw/zinc/27/32/04/553273204.db2.gz GOSJXFYXUPIDTI-UHFFFAOYSA-N -1 0 524.603 2.063 50 0 KEAARM Cc1nc([N-]S(=O)(=O)c2ccccc2)sc1NC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1 ZINC000009601636 553286836 /nfs/dbraw/zinc/28/68/36/553286836.db2.gz CJOLXJBJWAWEQX-UHFFFAOYSA-N -1 0 522.613 2.197 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc(Cl)c(C)n4)[C@H]3SC2)s1 ZINC000009974934 553323450 /nfs/dbraw/zinc/32/34/50/553323450.db2.gz OMERHHWMZXXOBP-YYDSMBMDSA-N -1 0 515.042 2.097 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc(Cl)c(C)n4)[C@H]3SC2)s1 ZINC000009974935 553323420 /nfs/dbraw/zinc/32/34/20/553323420.db2.gz OMERHHWMZXXOBP-JIYNIHLBSA-N -1 0 515.042 2.097 50 0 KEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[n-]c2=O)cc1OC ZINC000012033446 553350228 /nfs/dbraw/zinc/35/02/28/553350228.db2.gz KAMFJOYXPGNJBI-UHFFFAOYSA-N -1 0 512.548 2.311 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc(Cl)c(C)n4)[C@@H]3SC2)s1 ZINC000012406506 553362921 /nfs/dbraw/zinc/36/29/21/553362921.db2.gz OMERHHWMZXXOBP-WLTZMBQTSA-N -1 0 515.042 2.097 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc(Cl)c(C)n4)[C@@H]3SC2)s1 ZINC000012406510 553362990 /nfs/dbraw/zinc/36/29/90/553362990.db2.gz OMERHHWMZXXOBP-CVKUXFQVSA-N -1 0 515.042 2.097 50 0 KEAARM COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)c(C(=O)[O-])cc1OC ZINC000012418170 553365482 /nfs/dbraw/zinc/36/54/82/553365482.db2.gz SQMWHOYOPGIFPE-UHFFFAOYSA-N -1 0 515.434 2.462 50 0 biogenic KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012497373 553381857 /nfs/dbraw/zinc/38/18/57/553381857.db2.gz PTZVGDFXOUYSCG-UHFFFAOYSA-N -1 0 508.603 2.217 50 0 KEAARM C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000012520836 553382513 /nfs/dbraw/zinc/38/25/13/553382513.db2.gz PMAAAUKCNXZIJF-IQMFZBJNSA-N -1 0 500.581 2.353 50 0 KEAARM C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000012520837 553382561 /nfs/dbraw/zinc/38/25/61/553382561.db2.gz PMAAAUKCNXZIJF-NPMXOYFQSA-N -1 0 500.581 2.353 50 0 KEAARM C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000012520838 553382535 /nfs/dbraw/zinc/38/25/35/553382535.db2.gz PMAAAUKCNXZIJF-CMJOXMDJSA-N -1 0 500.581 2.353 50 0 KEAARM C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000012520839 553382585 /nfs/dbraw/zinc/38/25/85/553382585.db2.gz PMAAAUKCNXZIJF-WNSKOXEYSA-N -1 0 500.581 2.353 50 0 KEAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)NC(=O)NCc1ccco1 ZINC000012524854 553383895 /nfs/dbraw/zinc/38/38/95/553383895.db2.gz YFCHFYKSYIQFLR-UHFFFAOYSA-N -1 0 515.500 2.034 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)nc(C)n1 ZINC000012536195 553387598 /nfs/dbraw/zinc/38/75/98/553387598.db2.gz XCAHLOHAGFCBKR-DEOSSOPVSA-N -1 0 508.560 2.300 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)nc(C)n1 ZINC000012536196 553387605 /nfs/dbraw/zinc/38/76/05/553387605.db2.gz XCAHLOHAGFCBKR-XMMPIXPASA-N -1 0 508.560 2.300 50 0 KEAARM CCN(C(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1 ZINC000012540844 553389104 /nfs/dbraw/zinc/38/91/04/553389104.db2.gz QMEGPHSCVJXNRD-HNNXBMFYSA-N -1 0 519.576 2.351 50 0 KEAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3c4ccccc4c(=O)[nH]c3=O)ccc2OC)cc1 ZINC000012541763 553389868 /nfs/dbraw/zinc/38/98/68/553389868.db2.gz CXHMNAFNDBLAGG-UHFFFAOYSA-N -1 0 510.528 2.147 50 0 KEAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000012546617 553391581 /nfs/dbraw/zinc/39/15/81/553391581.db2.gz ZCGOVPVDYILWKH-BRWVUGGUSA-N -1 0 504.561 2.440 50 0 KEAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012546618 553391559 /nfs/dbraw/zinc/39/15/59/553391559.db2.gz ZCGOVPVDYILWKH-IXDOHACOSA-N -1 0 504.561 2.440 50 0 KEAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000012546619 553391633 /nfs/dbraw/zinc/39/16/33/553391633.db2.gz ZCGOVPVDYILWKH-ZACQAIPSSA-N -1 0 504.561 2.440 50 0 KEAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012546620 553391616 /nfs/dbraw/zinc/39/16/16/553391616.db2.gz ZCGOVPVDYILWKH-BBWFWOEESA-N -1 0 504.561 2.440 50 0 KEAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc2OC)cc1 ZINC000012546635 553391627 /nfs/dbraw/zinc/39/16/27/553391627.db2.gz OQFBGVWPOBGGMW-UHFFFAOYSA-N -1 0 510.528 2.147 50 0 KEAARM COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000012549745 553392650 /nfs/dbraw/zinc/39/26/50/553392650.db2.gz DWUNOPCOODZFEH-HNNXBMFYSA-N -1 0 509.606 2.335 50 0 KEAARM COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000012549748 553392653 /nfs/dbraw/zinc/39/26/53/553392653.db2.gz DWUNOPCOODZFEH-OAHLLOKOSA-N -1 0 509.606 2.335 50 0 KEAARM COc1ccc(CCn2c(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000012558980 553393658 /nfs/dbraw/zinc/39/36/58/553393658.db2.gz PTZFVLJGYILZBT-UHFFFAOYSA-N -1 0 523.571 2.114 50 0 KEAARM CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000012562191 553394959 /nfs/dbraw/zinc/39/49/59/553394959.db2.gz BCZPQBCVYSPPKT-UHFFFAOYSA-N -1 0 510.638 2.373 50 0 KEAARM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 ZINC000012562484 553394950 /nfs/dbraw/zinc/39/49/50/553394950.db2.gz FLAPWIYRTKZWGU-UHFFFAOYSA-N -1 0 508.622 2.127 50 0 KEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1 ZINC000012564522 553396226 /nfs/dbraw/zinc/39/62/26/553396226.db2.gz SWNNNXJLLCKIKI-UHFFFAOYSA-N -1 0 505.574 2.422 50 0 KEAARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012600477 553401435 /nfs/dbraw/zinc/40/14/35/553401435.db2.gz GVOCMCKRMUQBLN-UHFFFAOYSA-N -1 0 503.558 2.283 50 0 KEAARM COc1ccc(CCn2c([O-])c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1OC ZINC000012661575 553412420 /nfs/dbraw/zinc/41/24/20/553412420.db2.gz UYNKLYCUFZZAKN-DEOSSOPVSA-N -1 0 525.558 2.013 50 0 biogenic KEAARM CCn1c(CCC(=O)Nc2cc(S(=O)(=O)CC)ccc2[O-])nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000012692288 553412966 /nfs/dbraw/zinc/41/29/66/553412966.db2.gz NNYRLUWWUSIKKL-UHFFFAOYSA-N -1 0 508.622 2.377 50 0 KEAARM Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC2)cc1 ZINC000012863572 553423132 /nfs/dbraw/zinc/42/31/32/553423132.db2.gz QCHMBXQYVAIKOY-ZEQRLZLVSA-N -1 0 529.659 2.349 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NC3(C(=O)[O-])CCCCC3)CC2)C(C)C)cc1 ZINC000012863759 553423157 /nfs/dbraw/zinc/42/31/57/553423157.db2.gz NSDDKGLDTYHYSW-NRFANRHFSA-N -1 0 507.653 2.440 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000012865151 553423256 /nfs/dbraw/zinc/42/32/56/553423256.db2.gz KQVDNWJMACTHOH-YYWHXJBOSA-N -1 0 527.709 2.249 50 0 biogenic KEAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000012866823 553423642 /nfs/dbraw/zinc/42/36/42/553423642.db2.gz CREJKWSPRLMPRI-SFTDATJTSA-N -1 0 527.709 2.249 50 0 biogenic KEAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)[O-])c(=O)oc2c1C ZINC000012879240 553425227 /nfs/dbraw/zinc/42/52/27/553425227.db2.gz NZZFRBHRCPVNNB-VXKWHMMOSA-N -1 0 522.554 2.470 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)[O-] ZINC000012880939 553425413 /nfs/dbraw/zinc/42/54/13/553425413.db2.gz AYAWCROTMRTKRY-UYILYCRRSA-N -1 0 520.611 2.465 50 0 biogenic KEAARM CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000012881327 553425456 /nfs/dbraw/zinc/42/54/56/553425456.db2.gz MYYHSDWJYWRFHS-RLLQIKCJSA-N -1 0 505.612 2.046 50 0 biogenic KEAARM Cc1c(O)ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)[O-])c(=O)oc12 ZINC000012881413 553425713 /nfs/dbraw/zinc/42/57/13/553425713.db2.gz FBADLCOYTSJECJ-NRFANRHFSA-N -1 0 505.527 2.458 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000012882108 553425673 /nfs/dbraw/zinc/42/56/73/553425673.db2.gz MYYHSDWJYWRFHS-HOJAQTOUSA-N -1 0 505.612 2.046 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000012882116 553425643 /nfs/dbraw/zinc/42/56/43/553425643.db2.gz MYYHSDWJYWRFHS-IHPCNDPISA-N -1 0 505.612 2.046 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012882285 553425706 /nfs/dbraw/zinc/42/57/06/553425706.db2.gz AYAWCROTMRTKRY-PCUYSCTGSA-N -1 0 520.611 2.465 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012882291 553425618 /nfs/dbraw/zinc/42/56/18/553425618.db2.gz AYAWCROTMRTKRY-IOVBKTKQSA-N -1 0 520.611 2.465 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000012885304 553426161 /nfs/dbraw/zinc/42/61/61/553426161.db2.gz BRXJCHCIHOYONE-GIVPXCGWSA-N -1 0 519.639 2.436 50 0 biogenic KEAARM O=C(NCc1ccco1)c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013128464 553449902 /nfs/dbraw/zinc/44/99/02/553449902.db2.gz NAVUNSCKQKKNCJ-UHFFFAOYSA-N -1 0 505.574 2.031 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000013133350 553451731 /nfs/dbraw/zinc/45/17/31/553451731.db2.gz PBURDTQAZNNQHP-JPFXZVHCSA-N -1 0 508.552 2.270 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1OC ZINC000013133352 553451726 /nfs/dbraw/zinc/45/17/26/553451726.db2.gz PBURDTQAZNNQHP-BXDIUNCMSA-N -1 0 508.552 2.270 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)ncn1 ZINC000013153845 553456920 /nfs/dbraw/zinc/45/69/20/553456920.db2.gz BSRSQCNTGCHMNF-UHFFFAOYSA-N -1 0 517.589 2.323 50 0 KEAARM CCCOc1ccc(C(=O)NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)[O-])cn(CC)c4n3)CC2)cc1 ZINC000013576797 553475104 /nfs/dbraw/zinc/47/51/04/553475104.db2.gz ZQMKQDPRPVJESC-UHFFFAOYSA-N -1 0 524.603 2.135 50 0 KEAARM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-] ZINC000013591346 553476976 /nfs/dbraw/zinc/47/69/76/553476976.db2.gz USYVIFGAPMRJSN-OALUTQOASA-N -1 0 502.568 2.030 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1 ZINC000013640263 553479077 /nfs/dbraw/zinc/47/90/77/553479077.db2.gz DNAFQTSGJFWVTJ-OFVILXPXSA-N -1 0 518.551 2.455 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2SC1 ZINC000013640265 553479085 /nfs/dbraw/zinc/47/90/85/553479085.db2.gz DNAFQTSGJFWVTJ-SQJMNOBHSA-N -1 0 518.551 2.455 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1 ZINC000013640267 553479071 /nfs/dbraw/zinc/47/90/71/553479071.db2.gz DNAFQTSGJFWVTJ-BWKNWUBXSA-N -1 0 518.551 2.455 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2SC1 ZINC000013640269 553479078 /nfs/dbraw/zinc/47/90/78/553479078.db2.gz DNAFQTSGJFWVTJ-PXDATVDWSA-N -1 0 518.551 2.455 50 0 KEAARM COC(=O)[C@@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000013655682 553480657 /nfs/dbraw/zinc/48/06/57/553480657.db2.gz DSIWMBJGALIHHO-QWHCGFSZSA-N -1 0 520.583 2.129 50 0 KEAARM O=c1c(C(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013765344 553488891 /nfs/dbraw/zinc/48/88/91/553488891.db2.gz RKVAUBONBATALB-UHFFFAOYSA-N -1 0 507.391 2.365 50 0 KEAARM O=C([O-])C=CC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013773637 553489551 /nfs/dbraw/zinc/48/95/51/553489551.db2.gz KHASLEHJBLISQP-KXPUMZMLSA-N -1 0 501.289 2.479 50 0 KEAARM CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1NC(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000013775183 553489814 /nfs/dbraw/zinc/48/98/14/553489814.db2.gz ITBGDBHUHODGFP-UHFFFAOYSA-N -1 0 500.986 2.228 50 0 KEAARM COc1cc([C@@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000013775546 553489956 /nfs/dbraw/zinc/48/99/56/553489956.db2.gz XLRRLZBZJWOJAZ-AWEZNQCLSA-N -1 0 502.574 2.097 50 0 KEAARM COc1cc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000013775548 553489907 /nfs/dbraw/zinc/48/99/07/553489907.db2.gz XLRRLZBZJWOJAZ-CQSZACIVSA-N -1 0 502.574 2.097 50 0 KEAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCSC)C(=O)[O-])CC1 ZINC000013778128 553490170 /nfs/dbraw/zinc/49/01/70/553490170.db2.gz IRPTXTYJPUGQSW-YYWHXJBOSA-N -1 0 527.709 2.249 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)c(C)c4)o3)[C@@H]2SC1 ZINC000013960019 553498080 /nfs/dbraw/zinc/49/80/80/553498080.db2.gz SGBDXFXPLBUIKZ-CVDCTZTESA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)c(C)c4)o3)[C@H]2SC1 ZINC000013960020 553498132 /nfs/dbraw/zinc/49/81/32/553498132.db2.gz SGBDXFXPLBUIKZ-WMZHIEFXSA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)c(C)c4)o3)[C@@H]2SC1 ZINC000013960021 553498053 /nfs/dbraw/zinc/49/80/53/553498053.db2.gz SGBDXFXPLBUIKZ-XXBNENTESA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)c(C)c4)o3)[C@H]2SC1 ZINC000013960022 553498123 /nfs/dbraw/zinc/49/81/23/553498123.db2.gz SGBDXFXPLBUIKZ-AUSIDOKSSA-N -1 0 500.529 2.391 50 0 KEAARM CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)OC)cc4[n-]c3=S)cc2)CC1 ZINC000015879908 553539963 /nfs/dbraw/zinc/53/99/63/553539963.db2.gz LHLMXMURWHKMER-UHFFFAOYSA-N -1 0 510.572 2.434 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)cc(C)c4)o3)[C@@H]2SC1 ZINC000015947438 553545393 /nfs/dbraw/zinc/54/53/93/553545393.db2.gz CBPPPOTZQADLEI-CVDCTZTESA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)cc(C)c4)o3)[C@H]2SC1 ZINC000015947440 553545352 /nfs/dbraw/zinc/54/53/52/553545352.db2.gz 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/nfs/dbraw/zinc/54/65/29/553546529.db2.gz BTSLAJVJQWBZPB-RPWUZVMVSA-N -1 0 529.659 2.349 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000015959530 553546691 /nfs/dbraw/zinc/54/66/91/553546691.db2.gz CEDTWGRUDCMCSJ-ZRBLBEILSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000015959532 553546667 /nfs/dbraw/zinc/54/66/67/553546667.db2.gz CEDTWGRUDCMCSJ-VABKMULXSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000015959676 553546882 /nfs/dbraw/zinc/54/68/82/553546882.db2.gz TUYUARLXNQWHBX-DZWOVHDNSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000015959677 553546923 /nfs/dbraw/zinc/54/69/23/553546923.db2.gz TUYUARLXNQWHBX-DWJNZPNVSA-N -1 0 522.602 2.230 50 0 biogenic 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548.594 2.462 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)[C@@H]2SC1 ZINC000017356900 553593975 /nfs/dbraw/zinc/59/39/75/553593975.db2.gz NUOQPJBWTMYGPF-UGSOOPFHSA-N -1 0 581.367 2.234 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)[C@H]2SC1 ZINC000017356903 553593897 /nfs/dbraw/zinc/59/38/97/553593897.db2.gz NUOQPJBWTMYGPF-SCLBCKFNSA-N -1 0 581.367 2.234 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)[C@@H]2SC1 ZINC000017356905 553593950 /nfs/dbraw/zinc/59/39/50/553593950.db2.gz NUOQPJBWTMYGPF-ACJLOTCBSA-N -1 0 581.367 2.234 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)[C@H]2SC1 ZINC000017356908 553593927 /nfs/dbraw/zinc/59/39/27/553593927.db2.gz NUOQPJBWTMYGPF-FZKQIMNGSA-N -1 0 581.367 2.234 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)[O-])cc1 ZINC000017356946 553593938 /nfs/dbraw/zinc/59/39/38/553593938.db2.gz 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/nfs/dbraw/zinc/59/71/53/553597153.db2.gz WVKQFLWNDASKSL-IRXDYDNUSA-N -1 0 531.616 2.328 50 0 KEAARM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2)C[C@H](C)O1 ZINC000017576598 553598035 /nfs/dbraw/zinc/59/80/35/553598035.db2.gz NSUYAXUBKNNXTB-CALCHBBNSA-N -1 0 531.616 2.328 50 0 KEAARM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000017576690 553598289 /nfs/dbraw/zinc/59/82/89/553598289.db2.gz GJLWWTVHUSSCFF-UHFFFAOYSA-N -1 0 528.564 2.043 50 0 KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000017611607 553598765 /nfs/dbraw/zinc/59/87/65/553598765.db2.gz WBWWGRHZICKQGZ-KOBRXDOPSA-N -1 0 515.713 2.368 50 0 KEAARM O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000018081026 553603586 /nfs/dbraw/zinc/60/35/86/553603586.db2.gz DSWDOEWBSRGGDB-UHFFFAOYSA-N -1 0 500.558 2.112 50 0 KEAARM COc1cccc([C@@H]2NC(=S)N[C@@H](c3cccc(OC)c3OC)C23C(=O)[N-]C(=O)NC3=O)c1OC ZINC000020117123 553697951 /nfs/dbraw/zinc/69/79/51/553697951.db2.gz PBVRXKGCZUXTIA-ROUUACIJSA-N -1 0 500.533 2.174 50 0 KEAARM COc1cccc([C@H]2NC(=S)N[C@@H](c3cccc(OC)c3OC)C23C(=O)[N-]C(=O)NC3=O)c1OC ZINC000020117125 553697958 /nfs/dbraw/zinc/69/79/58/553697958.db2.gz PBVRXKGCZUXTIA-HDICACEKSA-N -1 0 500.533 2.174 50 0 KEAARM COc1cccc([C@H]2NC(=S)N[C@H](c3cccc(OC)c3OC)C23C(=O)[N-]C(=O)NC3=O)c1OC ZINC000020117127 553697998 /nfs/dbraw/zinc/69/79/98/553697998.db2.gz PBVRXKGCZUXTIA-QZTJIDSGSA-N -1 0 500.533 2.174 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3cccc(Cl)c3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020135328 553593488 /nfs/dbraw/zinc/59/34/88/553593488.db2.gz GRICFIDSGCXJES-YJBOKZPZSA-N -1 0 513.963 2.436 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@H](c3cccc(Cl)c3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020135336 553593496 /nfs/dbraw/zinc/59/34/96/553593496.db2.gz GRICFIDSGCXJES-MAUKXSAKSA-N -1 0 513.963 2.436 50 0 KEAARM CSc1cccc(NC(=O)Cc2sc(N[C@@H](c3cccs3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000020135854 553593541 /nfs/dbraw/zinc/59/35/41/553593541.db2.gz NGXQZBGDMQMUAE-BBRMVZONSA-N -1 0 517.614 2.258 50 0 KEAARM CSc1cccc(NC(=O)Cc2sc(N[C@H](c3cccs3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000020135861 553593491 /nfs/dbraw/zinc/59/34/91/553593491.db2.gz NGXQZBGDMQMUAE-XJKSGUPXSA-N -1 0 517.614 2.258 50 0 KEAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4ccc(Br)cc4)c1=O)N(C)CC3)OCO2 ZINC000020411623 553646569 /nfs/dbraw/zinc/64/65/69/553646569.db2.gz SWSZBENMAVFENG-QGZVFWFLSA-N -1 0 502.321 2.309 50 0 biogenic KEAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4ccc(Br)cc4)c1=O)N(C)CC3)OCO2 ZINC000020411625 553646514 /nfs/dbraw/zinc/64/65/14/553646514.db2.gz SWSZBENMAVFENG-KRWDZBQOSA-N -1 0 502.321 2.309 50 0 biogenic KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(Cl)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020559502 553671994 /nfs/dbraw/zinc/67/19/94/553671994.db2.gz GRDDVCRXCIPUSF-YJBOKZPZSA-N -1 0 513.963 2.436 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(Cl)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020559506 553671987 /nfs/dbraw/zinc/67/19/87/553671987.db2.gz GRDDVCRXCIPUSF-MAUKXSAKSA-N -1 0 513.963 2.436 50 0 KEAARM CCc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020559526 553672010 /nfs/dbraw/zinc/67/20/10/553672010.db2.gz TUGMKKMOISCIET-LPHOPBHVSA-N -1 0 511.535 2.176 50 0 KEAARM CCc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020559530 553672027 /nfs/dbraw/zinc/67/20/27/553672027.db2.gz TUGMKKMOISCIET-QFBILLFUSA-N -1 0 511.535 2.176 50 0 KEAARM Cc1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1C ZINC000020559543 553672032 /nfs/dbraw/zinc/67/20/32/553672032.db2.gz ORQWKINIPPJIPR-LPHOPBHVSA-N -1 0 511.535 2.231 50 0 KEAARM Cc1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1C ZINC000020559547 553671968 /nfs/dbraw/zinc/67/19/68/553671968.db2.gz ORQWKINIPPJIPR-QFBILLFUSA-N -1 0 511.535 2.231 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c(C)c1 ZINC000020559551 553671972 /nfs/dbraw/zinc/67/19/72/553671972.db2.gz KFMUHQQCFBITKV-LPHOPBHVSA-N -1 0 511.535 2.231 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c(C)c1 ZINC000020559556 553672013 /nfs/dbraw/zinc/67/20/13/553672013.db2.gz KFMUHQQCFBITKV-QFBILLFUSA-N -1 0 511.535 2.231 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1C ZINC000020559561 553672007 /nfs/dbraw/zinc/67/20/07/553672007.db2.gz IOCQRHYFRXFFQW-LPHOPBHVSA-N -1 0 511.535 2.231 50 0 KEAARM Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1C ZINC000020559565 553672025 /nfs/dbraw/zinc/67/20/25/553672025.db2.gz IOCQRHYFRXFFQW-QFBILLFUSA-N -1 0 511.535 2.231 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)ccc4C)o3)[C@@H]2SC1 ZINC000020608351 553677822 /nfs/dbraw/zinc/67/78/22/553677822.db2.gz SGQDHPXSSYSQMB-CVDCTZTESA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)ccc4C)o3)[C@H]2SC1 ZINC000020608352 553677854 /nfs/dbraw/zinc/67/78/54/553677854.db2.gz SGQDHPXSSYSQMB-WMZHIEFXSA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)ccc4C)o3)[C@@H]2SC1 ZINC000020608353 553677809 /nfs/dbraw/zinc/67/78/09/553677809.db2.gz SGQDHPXSSYSQMB-XXBNENTESA-N -1 0 500.529 2.391 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)ccc4C)o3)[C@H]2SC1 ZINC000020608354 553677860 /nfs/dbraw/zinc/67/78/60/553677860.db2.gz SGQDHPXSSYSQMB-AUSIDOKSSA-N -1 0 500.529 2.391 50 0 KEAARM CCOc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]34)o2)cc1 ZINC000020608355 553677865 /nfs/dbraw/zinc/67/78/65/553677865.db2.gz GVAIYIVHAWTVGO-CVDCTZTESA-N -1 0 516.528 2.173 50 0 KEAARM CCOc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]34)o2)cc1 ZINC000020608356 553677885 /nfs/dbraw/zinc/67/78/85/553677885.db2.gz GVAIYIVHAWTVGO-XXBNENTESA-N -1 0 516.528 2.173 50 0 KEAARM CCOc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)o2)cc1 ZINC000020608358 553677899 /nfs/dbraw/zinc/67/78/99/553677899.db2.gz GVAIYIVHAWTVGO-WMZHIEFXSA-N -1 0 516.528 2.173 50 0 KEAARM CCOc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)o2)cc1 ZINC000020608359 553677853 /nfs/dbraw/zinc/67/78/53/553677853.db2.gz GVAIYIVHAWTVGO-AUSIDOKSSA-N -1 0 516.528 2.173 50 0 KEAARM COc1ccc(CN2CCN(C(=O)CCC3=Nc4ccccc4S(=O)(=O)[N-]3)CC2)c(OC)c1OC ZINC000020940006 553704629 /nfs/dbraw/zinc/70/46/29/553704629.db2.gz XFZHGDNUJKMVQC-UHFFFAOYSA-N -1 0 502.593 2.159 50 0 KEAARM O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000027642118 1066355544 /nfs/dbraw/zinc/35/55/44/1066355544.db2.gz NEFYUFIWOUOKAJ-KRWDZBQOSA-N -1 0 510.557 2.201 50 0 KEAARM O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000027642123 1066355503 /nfs/dbraw/zinc/35/55/03/1066355503.db2.gz NEFYUFIWOUOKAJ-QGZVFWFLSA-N -1 0 510.557 2.201 50 0 KEAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=O)c3cc(N4CCOCC4)ccc3[n-]c2=S)cc1 ZINC000029748913 553850390 /nfs/dbraw/zinc/85/03/90/553850390.db2.gz NISCQFXNIIZWIU-UHFFFAOYSA-N -1 0 559.714 2.462 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000032959224 553882040 /nfs/dbraw/zinc/88/20/40/553882040.db2.gz GWDDTASKVBXDGS-UHFFFAOYSA-N -1 0 516.023 2.064 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3ccccc3F)CC1)c2=O ZINC000032959237 553881950 /nfs/dbraw/zinc/88/19/50/553881950.db2.gz SARNIAPZWQGSSS-UHFFFAOYSA-N -1 0 527.622 2.330 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000032959248 553881871 /nfs/dbraw/zinc/88/18/71/553881871.db2.gz DGUDSDAOQKBKBQ-UHFFFAOYSA-N -1 0 524.599 2.325 50 0 KEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)NCCN1CCN(c3ccccc3)CC1)c2=O ZINC000032959252 553881994 /nfs/dbraw/zinc/88/19/94/553881994.db2.gz SFLJOUHIUAWNNO-UHFFFAOYSA-N -1 0 509.632 2.190 50 0 KEAARM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256334 553915269 /nfs/dbraw/zinc/91/52/69/553915269.db2.gz HBZBOTVYLLDSTL-UHFFFAOYSA-N -1 0 511.604 2.380 50 0 KEAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256336 553915114 /nfs/dbraw/zinc/91/51/14/553915114.db2.gz SKLAYGXACSFMMO-UHFFFAOYSA-N -1 0 511.604 2.382 50 0 KEAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc2ccc(NS(=O)(=O)c3ccccc3)cc21 ZINC000033256337 553915173 /nfs/dbraw/zinc/91/51/73/553915173.db2.gz YWTZQHKECSOFSE-UHFFFAOYSA-N -1 0 523.615 2.478 50 0 KEAARM CC1(C)O[C@@H]2O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000033354020 553928145 /nfs/dbraw/zinc/92/81/45/553928145.db2.gz RUUDMBRNWSHHLV-HTDHLNIYSA-N -1 0 555.631 2.296 50 0 biogenic KEAARM O=C(CCCNS(=O)(=O)c1cccc2nsnc21)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1 ZINC000033356365 553940928 /nfs/dbraw/zinc/94/09/28/553940928.db2.gz WWJVPHXPAYZETM-UHFFFAOYSA-N -1 0 522.586 2.494 50 0 KEAARM Cc1ccc(S(=O)(=O)Nc2ccc(-n3nnc(C(=O)N4CCN(c5ccccn5)CC4)c3N)cc2)cc1 ZINC000033436006 553960243 /nfs/dbraw/zinc/96/02/43/553960243.db2.gz DIFRUYPIWSDULP-UHFFFAOYSA-N -1 0 518.603 2.316 50 0 KEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)no1 ZINC000033563660 553962890 /nfs/dbraw/zinc/96/28/90/553962890.db2.gz LDCDEBMLNQTXRK-UHFFFAOYSA-N -1 0 506.562 2.057 50 0 KEAARM CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000033974798 553980386 /nfs/dbraw/zinc/98/03/86/553980386.db2.gz WEPXGLCNGPXOQG-UFYCRDLUSA-N -1 0 529.556 2.434 50 0 KEAARM O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[n-]c2=O)CC1)N1CCCC1 ZINC000034764067 554002483 /nfs/dbraw/zinc/00/24/83/554002483.db2.gz QQMJWFNUBMLLCQ-UHFFFAOYSA-N -1 0 508.623 2.122 50 0 KEAARM O=C(CN1CCN(C(=O)CCc2nnc(-c3cccc(OCC4CCC4)c3)[n-]c2=O)CC1)N1CCCC1 ZINC000034765733 554002573 /nfs/dbraw/zinc/00/25/73/554002573.db2.gz IRGCJLIEIFLRCP-UHFFFAOYSA-N -1 0 508.623 2.122 50 0 KEAARM CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[n-]2)cc1OC ZINC000034766933 554002966 /nfs/dbraw/zinc/00/29/66/554002966.db2.gz UOHPIKHVCGHYAU-SFHVURJKSA-N -1 0 502.568 2.402 50 0 KEAARM CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@@H](C(=O)OCC)C3)c(=O)[n-]2)cc1OC ZINC000034766938 554002896 /nfs/dbraw/zinc/00/28/96/554002896.db2.gz UOHPIKHVCGHYAU-GOSISDBHSA-N -1 0 502.568 2.402 50 0 KEAARM CCN1C(=O)c2cccc3cc(S(=O)(=O)[N-]c4cc(S(=O)(=O)NC)ccc4OC)cc(c32)C1=O ZINC000035685727 554063276 /nfs/dbraw/zinc/06/32/76/554063276.db2.gz XXJOFOOJWWEADF-UHFFFAOYSA-N -1 0 503.558 2.173 50 0 KEAARM COc1cccc(COc2ccc(-c3nc(=O)c(CCC(=O)NCCCN4CCOCC4)n[n-]3)cc2)c1 ZINC000035922176 554097054 /nfs/dbraw/zinc/09/70/54/554097054.db2.gz GSTPIYXZQOGEFC-UHFFFAOYSA-N -1 0 507.591 2.191 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000037319613 554234623 /nfs/dbraw/zinc/23/46/23/554234623.db2.gz CEDTWGRUDCMCSJ-YTFSRNRJSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000038139989 554262201 /nfs/dbraw/zinc/26/22/01/554262201.db2.gz ORBLZEJUESMAQI-GOTSBHOMSA-N -1 0 552.653 2.035 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000038139992 554262195 /nfs/dbraw/zinc/26/21/95/554262195.db2.gz LPAWUNOBPQSNHN-GSDHBNRESA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000038139993 554262228 /nfs/dbraw/zinc/26/22/28/554262228.db2.gz POVQJQHUPJJVAW-DKLXNKCPSA-N -1 0 534.613 2.328 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000038139994 554262220 /nfs/dbraw/zinc/26/22/20/554262220.db2.gz POVQJQHUPJJVAW-NWVWQQAFSA-N -1 0 534.613 2.328 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000038139997 554262244 /nfs/dbraw/zinc/26/22/44/554262244.db2.gz CYHMHJHPJPGOEW-DZWOVHDNSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000038139998 554262265 /nfs/dbraw/zinc/26/22/65/554262265.db2.gz CYHMHJHPJPGOEW-DWJNZPNVSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000038139999 554262255 /nfs/dbraw/zinc/26/22/55/554262255.db2.gz QPHKNVHDBDNKLQ-VABKMULXSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000038140000 554262224 /nfs/dbraw/zinc/26/22/24/554262224.db2.gz LWAZYQRMPVPLEJ-ZEQRLZLVSA-N -1 0 534.613 2.328 50 0 biogenic KEAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000038140332 554263057 /nfs/dbraw/zinc/26/30/57/554263057.db2.gz DVWSPEXVOFZTQT-ZEQRLZLVSA-N -1 0 577.725 2.151 50 0 biogenic KEAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000038140333 554263111 /nfs/dbraw/zinc/26/31/11/554263111.db2.gz WSYWNOVAOBJIST-ZEQRLZLVSA-N -1 0 561.726 2.446 50 0 biogenic KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000038142881 554265398 /nfs/dbraw/zinc/26/53/98/554265398.db2.gz MNPBIQHOPFNEHF-NIQJEMAJSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000038142882 554265367 /nfs/dbraw/zinc/26/53/67/554265367.db2.gz MNPBIQHOPFNEHF-DNQIBQKISA-N -1 0 538.578 2.279 50 0 KEAARM CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)[O-] ZINC000038144910 554266438 /nfs/dbraw/zinc/26/64/38/554266438.db2.gz ZRPCKLCAFOLTCA-DAYUXSDNSA-N -1 0 591.723 2.211 50 0 biogenic KEAARM CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)[O-] ZINC000038144914 554266410 /nfs/dbraw/zinc/26/64/10/554266410.db2.gz ZRPCKLCAFOLTCA-YSNXFJTQSA-N -1 0 591.723 2.211 50 0 biogenic KEAARM CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-] ZINC000038144916 554266460 /nfs/dbraw/zinc/26/64/60/554266460.db2.gz ZRPCKLCAFOLTCA-ZCKPHKPQSA-N -1 0 591.723 2.211 50 0 biogenic KEAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000038144952 554266398 /nfs/dbraw/zinc/26/63/98/554266398.db2.gz GWTWKCFMOHSIFY-ZEQRLZLVSA-N -1 0 561.726 2.446 50 0 biogenic KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)cc4C)[C@H]3SC2)s1 ZINC000038154882 554273644 /nfs/dbraw/zinc/27/36/44/554273644.db2.gz PQWDWFMGUGKHFZ-JIYNIHLBSA-N -1 0 548.594 2.462 50 0 KEAARM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)[n-]c2=O)cc1 ZINC000046016409 554318762 /nfs/dbraw/zinc/31/87/62/554318762.db2.gz URNDVLQMILGEAK-UHFFFAOYSA-N -1 0 518.592 2.191 50 0 KEAARM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4F)CC3)[n-]c2=O)cc1 ZINC000046016410 554318725 /nfs/dbraw/zinc/31/87/25/554318725.db2.gz KXLIMUWHXOOGTG-UHFFFAOYSA-N -1 0 518.592 2.191 50 0 KEAARM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1OC ZINC000046016421 554318827 /nfs/dbraw/zinc/31/88/27/554318827.db2.gz BEOBANHSRGPENT-UHFFFAOYSA-N -1 0 519.557 2.122 50 0 KEAARM CCOc1ccc([C@H]2NC(=S)N[C@@H](c3ccc(OCC)c(OC)c3)C23C(=O)[N-]C(=O)NC3=O)cc1OC ZINC000059515199 554402756 /nfs/dbraw/zinc/40/27/56/554402756.db2.gz PQEFPXWNOBIKGC-BGYRXZFFSA-N -1 0 528.587 2.114 50 0 KEAARM CCOc1ccc([C@@H]2NC(=S)N[C@@H](c3ccc(OCC)c(OC)c3)C23C(=O)[N-]C(=O)NC3=O)cc1OC ZINC000059515200 554402816 /nfs/dbraw/zinc/40/28/16/554402816.db2.gz PQEFPXWNOBIKGC-PMACEKPBSA-N -1 0 528.587 2.114 50 0 KEAARM CCOc1ccc([C@H]2NC(=S)N[C@H](c3ccc(OCC)c(OC)c3)C23C(=O)[N-]C(=O)NC3=O)cc1OC ZINC000059515201 554402825 /nfs/dbraw/zinc/40/28/25/554402825.db2.gz PQEFPXWNOBIKGC-WOJBJXKFSA-N -1 0 528.587 2.114 50 0 KEAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)cc2)s1 ZINC000059522820 554403780 /nfs/dbraw/zinc/40/37/80/554403780.db2.gz MYACFCFVWRFNFW-UHFFFAOYSA-N -1 0 583.714 2.437 50 0 KEAARM COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000060292370 554505535 /nfs/dbraw/zinc/50/55/35/554505535.db2.gz ACOOAEDFQKSZTC-NABGWTBKSA-N -1 0 548.342 2.134 50 0 in-vitro KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000064634966 554513756 /nfs/dbraw/zinc/51/37/56/554513756.db2.gz MNPBIQHOPFNEHF-QYAMMSNYSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000064634967 554513838 /nfs/dbraw/zinc/51/38/38/554513838.db2.gz MNPBIQHOPFNEHF-GXPYYPFNSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000064704936 554515167 /nfs/dbraw/zinc/51/51/67/554515167.db2.gz QDRSIQDHEDWBCQ-FAUWUSJQSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000064704937 554515250 /nfs/dbraw/zinc/51/52/50/554515250.db2.gz QDRSIQDHEDWBCQ-YXFINDDBSA-N -1 0 538.578 2.279 50 0 KEAARM CC(=O)Oc1c(O[C@H]2O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000070664992 553595490 /nfs/dbraw/zinc/59/54/90/553595490.db2.gz KXVRUTRUTLGTEP-JOVHSHKASA-N -1 0 614.512 2.074 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665042 553595446 /nfs/dbraw/zinc/59/54/46/553595446.db2.gz CMZZQMLGUMWKBW-JDLLUZBXSA-N -1 0 606.717 2.440 50 0 biogenic KEAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070673393 553603758 /nfs/dbraw/zinc/60/37/58/553603758.db2.gz ABINSSSHOUBAOH-PWOUWJHCSA-N -1 0 598.741 2.272 50 0 biogenic KEAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070673399 553603740 /nfs/dbraw/zinc/60/37/40/553603740.db2.gz ABINSSSHOUBAOH-LTOQMASNSA-N -1 0 598.741 2.272 50 0 biogenic KEAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4ccc(I)cc4)c1=O)N(C)CC3)OCO2 ZINC000070681049 553604956 /nfs/dbraw/zinc/60/49/56/553604956.db2.gz MOUGDLHBEBZJOR-QGZVFWFLSA-N -1 0 549.321 2.151 50 0 biogenic KEAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4ccc(I)cc4)c1=O)N(C)CC3)OCO2 ZINC000070681050 553604900 /nfs/dbraw/zinc/60/49/00/553604900.db2.gz MOUGDLHBEBZJOR-KRWDZBQOSA-N -1 0 549.321 2.151 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])CC2)C(C)C)cc1 ZINC000070687058 553606112 /nfs/dbraw/zinc/60/61/12/553606112.db2.gz JAKNYTCPGWNFGS-ZEQRLZLVSA-N -1 0 545.658 2.054 50 0 KEAARM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])CC2)cc1 ZINC000070687301 553606402 /nfs/dbraw/zinc/60/64/02/553606402.db2.gz DWPZSOLOUWKGBU-UUOWRZLLSA-N -1 0 540.642 2.194 50 0 biogenic KEAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])CC2)cc1 ZINC000070687434 553606673 /nfs/dbraw/zinc/60/66/73/553606673.db2.gz MHBXTHBKUXLDGM-DQEYMECFSA-N -1 0 559.685 2.444 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070699067 553615541 /nfs/dbraw/zinc/61/55/41/553615541.db2.gz KRKPXFNVOIIJMC-SZOBAZRNSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070699073 553615634 /nfs/dbraw/zinc/61/56/34/553615634.db2.gz KRKPXFNVOIIJMC-ZMVGRULKSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699273 553615941 /nfs/dbraw/zinc/61/59/41/553615941.db2.gz QUGMIFPWYCRNRJ-GMWOSMDTSA-N -1 0 533.585 2.075 50 0 biogenic KEAARM CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070699487 553616266 /nfs/dbraw/zinc/61/62/66/553616266.db2.gz DQYHJNRIHHTMIO-VJBWXMMDSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000070699489 553616240 /nfs/dbraw/zinc/61/62/40/553616240.db2.gz CEDTWGRUDCMCSJ-RJGXRXQPSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070699659 553616901 /nfs/dbraw/zinc/61/69/01/553616901.db2.gz BMCVYNOMKBSIRU-INEFHSCSSA-N -1 0 571.715 2.389 50 0 KEAARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070699664 553616833 /nfs/dbraw/zinc/61/68/33/553616833.db2.gz BMCVYNOMKBSIRU-FIJASVKDSA-N -1 0 571.715 2.389 50 0 KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000070699670 553616841 /nfs/dbraw/zinc/61/68/41/553616841.db2.gz TUYUARLXNQWHBX-SZOBAZRNSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000070699672 553616934 /nfs/dbraw/zinc/61/69/34/553616934.db2.gz TUYUARLXNQWHBX-ZMVGRULKSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070699824 553617169 /nfs/dbraw/zinc/61/71/69/553617169.db2.gz AMOOGUCKQWDTFG-VABKMULXSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)NCC(=O)[O-])c(=O)oc2c1 ZINC000070699839 553617077 /nfs/dbraw/zinc/61/70/77/553617077.db2.gz ZBVOEKYTEACPNK-IBGZPJMESA-N -1 0 528.583 2.280 50 0 biogenic KEAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)NCC(=O)[O-])c(=O)oc2c1 ZINC000070699841 553617042 /nfs/dbraw/zinc/61/70/42/553617042.db2.gz ZBVOEKYTEACPNK-LJQANCHMSA-N -1 0 528.583 2.280 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000070699844 553617063 /nfs/dbraw/zinc/61/70/63/553617063.db2.gz CYHMHJHPJPGOEW-SZOBAZRNSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000070699847 553617079 /nfs/dbraw/zinc/61/70/79/553617079.db2.gz CYHMHJHPJPGOEW-ZMVGRULKSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000070699977 553617505 /nfs/dbraw/zinc/61/75/05/553617505.db2.gz QVWRFGLEXKHDDK-QEKMDSSJSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000070699979 553617435 /nfs/dbraw/zinc/61/74/35/553617435.db2.gz QVWRFGLEXKHDDK-WUQQSQAXSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000070699980 553617514 /nfs/dbraw/zinc/61/75/14/553617514.db2.gz QVWRFGLEXKHDDK-BKQAYRMHSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000070699983 553617409 /nfs/dbraw/zinc/61/74/09/553617409.db2.gz QVWRFGLEXKHDDK-XOLBSIGLSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000070700079 553617631 /nfs/dbraw/zinc/61/76/31/553617631.db2.gz AKEBDWOVXLNCKY-NGXZDTIWSA-N -1 0 559.685 2.444 50 0 biogenic KEAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000070700082 553617636 /nfs/dbraw/zinc/61/76/36/553617636.db2.gz AKEBDWOVXLNCKY-LQGLAIQGSA-N -1 0 559.685 2.444 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700343 553618190 /nfs/dbraw/zinc/61/81/90/553618190.db2.gz DQYHJNRIHHTMIO-VABKMULXSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070700628 553618874 /nfs/dbraw/zinc/61/88/74/553618874.db2.gz GHOKLCHUJDMSOZ-BWJAKLBMSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070700637 553618812 /nfs/dbraw/zinc/61/88/12/553618812.db2.gz GHOKLCHUJDMSOZ-WWIQRFGNSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000070700640 553618882 /nfs/dbraw/zinc/61/88/82/553618882.db2.gz TUYUARLXNQWHBX-WIQPIVSASA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000070700644 553619082 /nfs/dbraw/zinc/61/90/82/553619082.db2.gz TUYUARLXNQWHBX-QMZRJTEUSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM O=C([O-])[C@H](CSCNC(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000070700779 553619362 /nfs/dbraw/zinc/61/93/62/553619362.db2.gz ISFMJAGAQOJOMI-GOTSBHOMSA-N -1 0 546.605 2.164 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070700933 553619950 /nfs/dbraw/zinc/61/99/50/553619950.db2.gz HDRNVJCXWPFIKE-HJOGWXRNSA-N -1 0 547.612 2.321 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070701047 553620191 /nfs/dbraw/zinc/62/01/91/553620191.db2.gz QVWRFGLEXKHDDK-JOXCDDNUSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070701050 553620216 /nfs/dbraw/zinc/62/02/16/553620216.db2.gz QVWRFGLEXKHDDK-ZUVFSDOJSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070701052 553620244 /nfs/dbraw/zinc/62/02/44/553620244.db2.gz QVWRFGLEXKHDDK-HQIOKPDSSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC(C)C[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070701054 553620498 /nfs/dbraw/zinc/62/04/98/553620498.db2.gz QVWRFGLEXKHDDK-YEOXESLPSA-N -1 0 532.597 2.119 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701083 553620486 /nfs/dbraw/zinc/62/04/86/553620486.db2.gz MOACEERMVFCHBM-SZOBAZRNSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701084 553620593 /nfs/dbraw/zinc/62/05/93/553620593.db2.gz MOACEERMVFCHBM-ZMVGRULKSA-N -1 0 520.586 2.080 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000070701171 553620862 /nfs/dbraw/zinc/62/08/62/553620862.db2.gz FNLDIMYFBKJNTD-HJOGWXRNSA-N -1 0 545.596 2.171 50 0 biogenic KEAARM O=C([O-])C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000070701269 553621047 /nfs/dbraw/zinc/62/10/47/553621047.db2.gz JVLCYFZXODGWLB-WXESENMXSA-N -1 0 546.624 2.472 50 0 biogenic KEAARM CC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070701286 553621483 /nfs/dbraw/zinc/62/14/83/553621483.db2.gz HDRNVJCXWPFIKE-KMDXXIMOSA-N -1 0 547.612 2.321 50 0 biogenic KEAARM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070701383 553621713 /nfs/dbraw/zinc/62/17/13/553621713.db2.gz AMOOGUCKQWDTFG-VJBWXMMDSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701409 553621721 /nfs/dbraw/zinc/62/17/21/553621721.db2.gz ZWFQYBOHVJACPQ-QODMOLNLSA-N -1 0 533.585 2.075 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070701411 553621618 /nfs/dbraw/zinc/62/16/18/553621618.db2.gz ZWFQYBOHVJACPQ-ZMMDUFCOSA-N -1 0 533.585 2.075 50 0 biogenic KEAARM CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)N[C@H](CC(N)=O)C(=O)[O-])(c2ccccc2)CC1 ZINC000070704501 553623022 /nfs/dbraw/zinc/62/30/22/553623022.db2.gz CNTXDOYFHRQVFM-RPWUZVMVSA-N -1 0 578.666 2.354 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070704655 553623293 /nfs/dbraw/zinc/62/32/93/553623293.db2.gz YVVVWZQDFLNPLG-RJGXRXQPSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000070704736 553623591 /nfs/dbraw/zinc/62/35/91/553623591.db2.gz RAFSARHBQPWJQX-WIQPIVSASA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000070704737 553623539 /nfs/dbraw/zinc/62/35/39/553623539.db2.gz RAFSARHBQPWJQX-QMZRJTEUSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000070704770 553623783 /nfs/dbraw/zinc/62/37/83/553623783.db2.gz KSILDCMGZRRWHH-ZNZIZOMTSA-N -1 0 554.603 2.277 50 0 biogenic KEAARM Cc1c(O)ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])C(C)C)c(=O)oc12 ZINC000070704988 553624286 /nfs/dbraw/zinc/62/42/86/553624286.db2.gz PNVZYXYHNDYFGV-OFVILXPXSA-N -1 0 586.041 2.380 50 0 biogenic KEAARM Cc1c(O)ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])C(C)C)c(=O)oc12 ZINC000070704993 553624270 /nfs/dbraw/zinc/62/42/70/553624270.db2.gz PNVZYXYHNDYFGV-BWKNWUBXSA-N -1 0 586.041 2.380 50 0 biogenic KEAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000070705030 553624260 /nfs/dbraw/zinc/62/42/60/553624260.db2.gz KSILDCMGZRRWHH-GSDHBNRESA-N -1 0 554.603 2.277 50 0 biogenic KEAARM CC[C@H](C)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(C)C)C(=O)[O-] ZINC000070705067 553624589 /nfs/dbraw/zinc/62/45/89/553624589.db2.gz ZQYUWJHNOYVTKM-VKTKXJHJSA-N -1 0 626.707 2.386 50 0 biogenic KEAARM Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1CCC(C(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)(c2ccccc2)CC1 ZINC000070705163 553624902 /nfs/dbraw/zinc/62/49/02/553624902.db2.gz KXJLETZDFLFAJC-HHHXNRCGSA-N -1 0 577.634 2.252 50 0 biogenic KEAARM CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070705304 553625211 /nfs/dbraw/zinc/62/52/11/553625211.db2.gz QXJHKOPEADJZIO-KKUQBAQOSA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000070705309 553625201 /nfs/dbraw/zinc/62/52/01/553625201.db2.gz RAFSARHBQPWJQX-DZWOVHDNSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000070705311 553625203 /nfs/dbraw/zinc/62/52/03/553625203.db2.gz RAFSARHBQPWJQX-DWJNZPNVSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM COc1ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])C(C)C)c(=O)oc2c1C ZINC000070705317 553625139 /nfs/dbraw/zinc/62/51/39/553625139.db2.gz DBYQGNCUQMTSOH-NVQXNPDNSA-N -1 0 565.623 2.030 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)[O-] ZINC000070705321 553625218 /nfs/dbraw/zinc/62/52/18/553625218.db2.gz YHKDSPRTUGLEPQ-HJOGWXRNSA-N -1 0 579.679 2.418 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000070705378 553625318 /nfs/dbraw/zinc/62/53/18/553625318.db2.gz MFXUGJJKSMPANS-VABKMULXSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCCC(=O)[O-])c(C)c3cc2c1C ZINC000070705490 553625682 /nfs/dbraw/zinc/62/56/82/553625682.db2.gz JTDOAMTVIMBOOQ-FQEVSTJZSA-N -1 0 542.589 2.311 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(OC)cc(C)cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000070705533 553625659 /nfs/dbraw/zinc/62/56/59/553625659.db2.gz CQXVOXAPQCQGRM-LXTALYMZSA-N -1 0 579.650 2.420 50 0 biogenic KEAARM COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc2c1 ZINC000070705540 553625631 /nfs/dbraw/zinc/62/56/31/553625631.db2.gz QOZRBVYWVSZNMC-NVQXNPDNSA-N -1 0 586.041 2.375 50 0 biogenic KEAARM COc1ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc2c1 ZINC000070705544 553625783 /nfs/dbraw/zinc/62/57/83/553625783.db2.gz QOZRBVYWVSZNMC-GJZUVCINSA-N -1 0 586.041 2.375 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070705625 553625840 /nfs/dbraw/zinc/62/58/40/553625840.db2.gz YVVVWZQDFLNPLG-VABKMULXSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)NCCCC(=O)[O-] ZINC000070705773 553626318 /nfs/dbraw/zinc/62/63/18/553626318.db2.gz ZBIZBROUWHRQBT-QMTYFTJSSA-N -1 0 573.643 2.212 50 0 biogenic KEAARM CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706063 553627178 /nfs/dbraw/zinc/62/71/78/553627178.db2.gz YVVVWZQDFLNPLG-VJBWXMMDSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706094 553627226 /nfs/dbraw/zinc/62/72/26/553627226.db2.gz QXJHKOPEADJZIO-NXCFDTQHSA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706121 553627228 /nfs/dbraw/zinc/62/72/28/553627228.db2.gz QXJHKOPEADJZIO-GSDHBNRESA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000070706236 553627474 /nfs/dbraw/zinc/62/74/74/553627474.db2.gz LPAWUNOBPQSNHN-ZNZIZOMTSA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000070706352 553627723 /nfs/dbraw/zinc/62/77/23/553627723.db2.gz TUYUARLXNQWHBX-LUGPXAIHSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000070706354 553627738 /nfs/dbraw/zinc/62/77/38/553627738.db2.gz TUYUARLXNQWHBX-VAFVZNMKSA-N -1 0 522.602 2.230 50 0 biogenic KEAARM CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706358 553627686 /nfs/dbraw/zinc/62/76/86/553627686.db2.gz QXJHKOPEADJZIO-JIMJEQGWSA-N -1 0 556.619 2.427 50 0 biogenic KEAARM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000070706625 553628232 /nfs/dbraw/zinc/62/82/32/553628232.db2.gz CTDPSSZMAMQZKF-DQEYMECFSA-N -1 0 559.623 2.419 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706884 553629034 /nfs/dbraw/zinc/62/90/34/553629034.db2.gz RRGZMTUXFLOCLF-SZOBAZRNSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706887 553629103 /nfs/dbraw/zinc/62/91/03/553629103.db2.gz RRGZMTUXFLOCLF-ZMVGRULKSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM Cn1c2ccccc2c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](CSCNC(=O)c2ccccc2)C(=O)[O-])c1=O ZINC000070707053 553629636 /nfs/dbraw/zinc/62/96/36/553629636.db2.gz QQQPIXFVWRWAGU-UPVQGACJSA-N -1 0 560.632 2.174 50 0 biogenic KEAARM CSCC[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707125 553629971 /nfs/dbraw/zinc/62/99/71/553629971.db2.gz WYRCEMYEJANPMA-BDTNDASRSA-N -1 0 572.709 2.034 50 0 biogenic KEAARM CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707202 553630200 /nfs/dbraw/zinc/63/02/00/553630200.db2.gz FTDFZNRHHKQKDE-SDHOMARFSA-N -1 0 574.659 2.134 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070707341 553630479 /nfs/dbraw/zinc/63/04/79/553630479.db2.gz WYRCEMYEJANPMA-FKBYEOEOSA-N -1 0 572.709 2.034 50 0 biogenic KEAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000070707355 553630675 /nfs/dbraw/zinc/63/06/75/553630675.db2.gz MFXUGJJKSMPANS-ZRBLBEILSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000070707474 553630984 /nfs/dbraw/zinc/63/09/84/553630984.db2.gz RAFSARHBQPWJQX-SZOBAZRNSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000070707476 553630925 /nfs/dbraw/zinc/63/09/25/553630925.db2.gz RAFSARHBQPWJQX-ZMVGRULKSA-N -1 0 554.669 2.327 50 0 biogenic KEAARM O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000070707487 553630992 /nfs/dbraw/zinc/63/09/92/553630992.db2.gz VTLZKMQTFIMTTR-GSDHBNRESA-N -1 0 554.603 2.277 50 0 biogenic KEAARM C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000070707522 553630938 /nfs/dbraw/zinc/63/09/38/553630938.db2.gz LAPPJCVHLTXWJL-ATANMQQVSA-N -1 0 567.602 2.272 50 0 biogenic KEAARM CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1O[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000077292789 553659720 /nfs/dbraw/zinc/65/97/20/553659720.db2.gz OXLCJWGAUPPZQJ-ZNHCDWFHSA-N -1 0 670.668 2.040 50 0 in-vitro KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000089847730 553694484 /nfs/dbraw/zinc/69/44/84/553694484.db2.gz KCOZIGYOSJDNEL-HXUWFJFHSA-N -1 0 501.590 2.459 50 0 KEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000089847733 553694399 /nfs/dbraw/zinc/69/43/99/553694399.db2.gz KCOZIGYOSJDNEL-FQEVSTJZSA-N -1 0 501.590 2.459 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-] ZINC000095725669 553710660 /nfs/dbraw/zinc/71/06/60/553710660.db2.gz UJGONYDKKYTFPA-UWPQIUOOSA-N -1 0 637.734 2.032 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-] ZINC000095725671 553710659 /nfs/dbraw/zinc/71/06/59/553710659.db2.gz UJGONYDKKYTFPA-QXTIUPHPSA-N -1 0 637.734 2.032 50 0 KEAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 ZINC000096021908 553718108 /nfs/dbraw/zinc/71/81/08/553718108.db2.gz WWWKQOSFUIWDGM-IBGZPJMESA-N -1 0 553.659 2.276 50 0 KEAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 ZINC000096021909 553718143 /nfs/dbraw/zinc/71/81/43/553718143.db2.gz WWWKQOSFUIWDGM-LJQANCHMSA-N -1 0 553.659 2.276 50 0 KEAARM COCCNS(=O)(=O)c1cc(NC(=O)c2ccccc2OC)ccc1Oc1c(C)c(C(=O)[O-])nn1C ZINC000096317931 553750984 /nfs/dbraw/zinc/75/09/84/553750984.db2.gz CXWMXOSPWPMAQO-UHFFFAOYSA-N -1 0 518.548 2.405 50 0 KEAARM Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000096318289 553751577 /nfs/dbraw/zinc/75/15/77/553751577.db2.gz XGGCATFKTXPPBY-UHFFFAOYSA-N -1 0 519.605 2.469 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000097945476 553772426 /nfs/dbraw/zinc/77/24/26/553772426.db2.gz GJSFKTMPTNFHKN-SIXIKZCJSA-N -1 0 529.069 2.405 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000097945477 553772409 /nfs/dbraw/zinc/77/24/09/553772409.db2.gz GJSFKTMPTNFHKN-IJPZITHUSA-N -1 0 529.069 2.405 50 0 KEAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000097945764 553774668 /nfs/dbraw/zinc/77/46/68/553774668.db2.gz MFOURVNLBVKWCS-UHFFFAOYSA-N -1 0 536.636 2.120 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@H]2SC1 ZINC000097945780 553774679 /nfs/dbraw/zinc/77/46/79/553774679.db2.gz PPKUMWINOMGOGU-HNSSDMNUSA-N -1 0 536.916 2.295 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@H]2SC1 ZINC000097945781 553774654 /nfs/dbraw/zinc/77/46/54/553774654.db2.gz PPKUMWINOMGOGU-ZPEWRENVSA-N -1 0 536.916 2.295 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@H]2SC1 ZINC000097945785 553774652 /nfs/dbraw/zinc/77/46/52/553774652.db2.gz QMEVPPCITPMHCH-FZKQIMNGSA-N -1 0 536.916 2.125 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@@H]2SC1 ZINC000097945786 553774650 /nfs/dbraw/zinc/77/46/50/553774650.db2.gz QMEVPPCITPMHCH-ACJLOTCBSA-N -1 0 536.916 2.125 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@H]2SC1 ZINC000097945788 553774624 /nfs/dbraw/zinc/77/46/24/553774624.db2.gz QMEVPPCITPMHCH-SCLBCKFNSA-N -1 0 536.916 2.125 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@@H]2SC1 ZINC000097945790 553774663 /nfs/dbraw/zinc/77/46/63/553774663.db2.gz QMEVPPCITPMHCH-UGSOOPFHSA-N -1 0 536.916 2.125 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000097947830 553788873 /nfs/dbraw/zinc/78/88/73/553788873.db2.gz AOCKKLGPVFUIDD-CCNVSQGKSA-N -1 0 543.096 2.480 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(OCC(C)C)c4)CC3)nc21 ZINC000097951598 553809983 /nfs/dbraw/zinc/80/99/83/553809983.db2.gz NIINWEAHBCJNSI-UHFFFAOYSA-N -1 0 538.630 2.381 50 0 KEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(Br)c4)CC3)nc21 ZINC000097954898 553826464 /nfs/dbraw/zinc/82/64/64/553826464.db2.gz MGSRLSYBLOVYJN-UHFFFAOYSA-N -1 0 545.419 2.109 50 0 KEAARM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4c(=O)n5ccccc5nc4N4CCCCC[C@@H]43)C2=O)cc1OC ZINC000097956230 553837017 /nfs/dbraw/zinc/83/70/17/553837017.db2.gz YCKBZAOVMBGQBD-MNNSJKJDSA-N -1 0 545.596 2.324 50 0 KEAARM CC1(C)O[C@H]2O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000097956244 553836918 /nfs/dbraw/zinc/83/69/18/553836918.db2.gz RUUDMBRNWSHHLV-DABHTEOTSA-N -1 0 555.631 2.296 50 0 KEAARM Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N4CCC(C(=O)NCCC(=O)NCCCC(=O)[O-])CC4)c(C)c3cc2c1C ZINC000097956952 553843385 /nfs/dbraw/zinc/84/33/85/553843385.db2.gz KFWFHCQOVYQYBC-UHFFFAOYSA-N -1 0 624.691 2.239 50 0 KEAARM COc1ccc(CCNC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1OC ZINC000097958203 553852022 /nfs/dbraw/zinc/85/20/22/553852022.db2.gz DPDBRWSCHCFQHF-UHFFFAOYSA-N -1 0 543.602 2.090 50 0 KEAARM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000097961058 553875199 /nfs/dbraw/zinc/87/51/99/553875199.db2.gz VQQTUOFUXIZWLX-OVCLIPMQSA-N -1 0 534.319 2.461 50 0 KEAARM CCCCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097967868 553924388 /nfs/dbraw/zinc/92/43/88/553924388.db2.gz RQLXBVXUMWRARU-QOJBNDRUSA-N -1 0 550.616 2.203 50 0 KEAARM CCCCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097967869 553924628 /nfs/dbraw/zinc/92/46/28/553924628.db2.gz RQLXBVXUMWRARU-ASBZNUFUSA-N -1 0 550.616 2.203 50 0 KEAARM CC(=O)OC[C@@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000097973484 553968279 /nfs/dbraw/zinc/96/82/79/553968279.db2.gz UGQPZVSWEMKXBN-DUJWXQJTSA-N -1 0 657.625 2.078 50 0 KEAARM COC(=O)c1ccccc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F ZINC000097981287 553992688 /nfs/dbraw/zinc/99/26/88/553992688.db2.gz ZQPWEXCFOMPQMZ-UHFFFAOYSA-N -1 0 538.522 2.236 50 0 KEAARM CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc2)CC1 ZINC000097987843 554027443 /nfs/dbraw/zinc/02/74/43/554027443.db2.gz MXWYZJRCAWPTAQ-UHFFFAOYSA-N -1 0 588.668 2.301 50 0 KEAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)s1 ZINC000097993275 554030803 /nfs/dbraw/zinc/03/08/03/554030803.db2.gz MBJNXRPJVOKDDU-UHFFFAOYSA-N -1 0 537.645 2.175 50 0 KEAARM COc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)Nc2ccc4c(c2)C(=O)N(CCC(=O)[O-])C4=O)C3=O)cc1 ZINC000097994899 554032913 /nfs/dbraw/zinc/03/29/13/554032913.db2.gz KYORBTNCVHJZNN-UHFFFAOYSA-N -1 0 614.567 2.408 50 0 KEAARM Cn1c2c(c(=O)n(C)c1=O)[C@](NS(=O)(=O)c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)(C(F)(F)F)C(=O)N2 ZINC000098043520 554128059 /nfs/dbraw/zinc/12/80/59/554128059.db2.gz GDZKLITWKJHMOC-OAQYLSRUSA-N -1 0 586.936 2.070 50 0 KEAARM Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)(C(F)(F)F)C(=O)N2 ZINC000098043521 554128018 /nfs/dbraw/zinc/12/80/18/554128018.db2.gz GDZKLITWKJHMOC-NRFANRHFSA-N -1 0 586.936 2.070 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1 ZINC000100245234 554261396 /nfs/dbraw/zinc/26/13/96/554261396.db2.gz BKBGFRQXIVWVTG-QFIPXVFZSA-N -1 0 536.570 2.292 50 0 KEAARM COc1cc([N-]S(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1 ZINC000100245238 554261384 /nfs/dbraw/zinc/26/13/84/554261384.db2.gz BKBGFRQXIVWVTG-JOCHJYFZSA-N -1 0 536.570 2.292 50 0 KEAARM CC(=O)Oc1ccc(Br)cc1/C=c1/[n-]c(=O)/c(=C\c2cc(Br)ccc2OC(C)=O)[nH]c1=O ZINC000100316140 1066204158 /nfs/dbraw/zinc/20/41/58/1066204158.db2.gz NYSZTESKYXHMMJ-BEQMOXJMSA-N -1 0 564.186 2.096 50 0 KEAARM C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)SCc1ccccc1 ZINC000100656561 554437943 /nfs/dbraw/zinc/43/79/43/554437943.db2.gz TWURVFFNODFJBJ-ZNDGRNAPSA-N -1 0 610.733 2.039 50 0 KEAARM COc1ccc(CCn2c([O-])c([C@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1OC ZINC000100749908 554465934 /nfs/dbraw/zinc/46/59/34/554465934.db2.gz UYNKLYCUFZZAKN-XMMPIXPASA-N -1 0 525.558 2.013 50 0 biogenic KEAARM COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)C2)cc1 ZINC000100840733 554489181 /nfs/dbraw/zinc/48/91/81/554489181.db2.gz WAEXHBVQMOOIOM-KRWDZBQOSA-N -1 0 574.641 2.495 50 0 KEAARM COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)C2)cc1 ZINC000100840737 554489190 /nfs/dbraw/zinc/48/91/90/554489190.db2.gz WAEXHBVQMOOIOM-QGZVFWFLSA-N -1 0 574.641 2.495 50 0 KEAARM COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000100876785 554504679 /nfs/dbraw/zinc/50/46/79/554504679.db2.gz FVMLIBVMWBCORR-LCUIJRPUSA-N -1 0 574.662 2.374 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 ZINC000100933398 554528221 /nfs/dbraw/zinc/52/82/21/554528221.db2.gz RXXSSNKKZXOUIU-QFIPXVFZSA-N -1 0 501.396 2.253 50 0 KEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 ZINC000100933403 554528277 /nfs/dbraw/zinc/52/82/77/554528277.db2.gz RXXSSNKKZXOUIU-JOCHJYFZSA-N -1 0 501.396 2.253 50 0 KEAARM COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](c2c(C)[n-]n(-c4ccccc4)c2=O)(C(F)(F)F)C(=O)N3)cc1OC ZINC000100933406 554528194 /nfs/dbraw/zinc/52/81/94/554528194.db2.gz PBLDJVIBTGOTJV-SANMLTNESA-N -1 0 571.512 2.384 50 0 KEAARM COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](c2c(C)[n-]n(-c4ccccc4)c2=O)(C(F)(F)F)C(=O)N3)cc1OC ZINC000100933410 554528205 /nfs/dbraw/zinc/52/82/05/554528205.db2.gz PBLDJVIBTGOTJV-AREMUKBSSA-N -1 0 571.512 2.384 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc(Br)c(C)n4)[C@H]3SC2)s1 ZINC000100991929 554550344 /nfs/dbraw/zinc/55/03/44/554550344.db2.gz IZZUBCBIORHPDT-YYDSMBMDSA-N -1 0 559.493 2.206 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc(Br)c(C)n4)[C@H]3SC2)s1 ZINC000100991933 554550418 /nfs/dbraw/zinc/55/04/18/554550418.db2.gz IZZUBCBIORHPDT-JIYNIHLBSA-N -1 0 559.493 2.206 50 0 KEAARM O=C(COCc1ccccc1)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000101210369 554679025 /nfs/dbraw/zinc/67/90/25/554679025.db2.gz PVFIIQNMUZGUOX-UHFFFAOYSA-N -1 0 544.700 2.386 50 0 KEAARM O=c1[nH]c(=O)n(Cc2ccccc2)c([O-])c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 ZINC000101268509 554700004 /nfs/dbraw/zinc/70/00/04/554700004.db2.gz CXRPWSQDPSCOTB-NRFANRHFSA-N -1 0 522.517 2.475 50 0 KEAARM O=c1[nH]c(=O)n(Cc2ccccc2)c([O-])c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 ZINC000101268512 554700045 /nfs/dbraw/zinc/70/00/45/554700045.db2.gz CXRPWSQDPSCOTB-OAQYLSRUSA-N -1 0 522.517 2.475 50 0 KEAARM CCOc1cc(C2=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3S(=O)(=O)[N-]2)cc(OCC)c1OCC ZINC000101280009 554705335 /nfs/dbraw/zinc/70/53/35/554705335.db2.gz IQCOZEORCDNGCE-UHFFFAOYSA-N -1 0 539.632 2.274 50 0 KEAARM CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000101381419 554748562 /nfs/dbraw/zinc/74/85/62/554748562.db2.gz SBTVARAFWGZKFC-SFTDATJTSA-N -1 0 546.665 2.321 50 0 KEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1Cl ZINC000101390248 554754065 /nfs/dbraw/zinc/75/40/65/554754065.db2.gz APNNFEGALBKCDV-PMACEKPBSA-N -1 0 503.899 2.306 50 0 KEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1Cl ZINC000101390250 554754072 /nfs/dbraw/zinc/75/40/72/554754072.db2.gz APNNFEGALBKCDV-UXHICEINSA-N -1 0 503.899 2.306 50 0 KEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1Cl ZINC000101390254 554754116 /nfs/dbraw/zinc/75/41/16/554754116.db2.gz APNNFEGALBKCDV-WOJBJXKFSA-N -1 0 503.899 2.306 50 0 KEAARM COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000101541323 554795773 /nfs/dbraw/zinc/79/57/73/554795773.db2.gz DULJFHNGAVIKGI-YJBOKZPZSA-N -1 0 529.962 2.137 50 0 KEAARM COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(Cl)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000101541336 554795724 /nfs/dbraw/zinc/79/57/24/554795724.db2.gz DULJFHNGAVIKGI-QAPCUYQASA-N -1 0 529.962 2.137 50 0 KEAARM COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(SC)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000102073034 554874343 /nfs/dbraw/zinc/87/43/43/554874343.db2.gz LWVUIFXBIBKROW-LPHOPBHVSA-N -1 0 541.611 2.205 50 0 KEAARM COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(SC)c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000102073044 554874338 /nfs/dbraw/zinc/87/43/38/554874338.db2.gz LWVUIFXBIBKROW-APWZRJJASA-N -1 0 541.611 2.205 50 0 KEAARM CCOc1ccccc1[C@H](Nc1nc(O)c(CC(=O)Nc2ccc(F)cc2)s1)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000102073120 554874351 /nfs/dbraw/zinc/87/43/51/554874351.db2.gz ZMPRKXGFWLLLPI-LPHOPBHVSA-N -1 0 527.534 2.012 50 0 KEAARM CCOc1ccccc1[C@H](Nc1nc(O)c(CC(=O)Nc2ccc(F)cc2)s1)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000102073126 554874344 /nfs/dbraw/zinc/87/43/44/554874344.db2.gz ZMPRKXGFWLLLPI-APWZRJJASA-N -1 0 527.534 2.012 50 0 KEAARM CCOc1ccccc1[C@H](Nc1nc(O)c(CC(=O)Nc2ccccc2F)s1)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000102073136 554874358 /nfs/dbraw/zinc/87/43/58/554874358.db2.gz KUGGBBLRRUXXPD-LPHOPBHVSA-N -1 0 527.534 2.012 50 0 KEAARM CCOc1ccccc1[C@H](Nc1nc(O)c(CC(=O)Nc2ccccc2F)s1)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000102073146 554874363 /nfs/dbraw/zinc/87/43/63/554874363.db2.gz KUGGBBLRRUXXPD-APWZRJJASA-N -1 0 527.534 2.012 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@H]2SC1 ZINC000102101477 554881773 /nfs/dbraw/zinc/88/17/73/554881773.db2.gz MRBOWIFEJAPYPE-IIBYNOLFSA-N -1 0 544.435 2.330 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@H]2SC1 ZINC000102101483 554881819 /nfs/dbraw/zinc/88/18/19/554881819.db2.gz MRBOWIFEJAPYPE-HRAATJIYSA-N -1 0 544.435 2.330 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@@H]2SC1 ZINC000102101489 554881864 /nfs/dbraw/zinc/88/18/64/554881864.db2.gz MRBOWIFEJAPYPE-IERDGZPVSA-N -1 0 544.435 2.330 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)[C@@H]2SC1 ZINC000102101494 554881897 /nfs/dbraw/zinc/88/18/97/554881897.db2.gz MRBOWIFEJAPYPE-KKSFZXQISA-N -1 0 544.435 2.330 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc(Br)c(C)n4)[C@@H]3SC2)s1 ZINC000102102669 554882074 /nfs/dbraw/zinc/88/20/74/554882074.db2.gz IZZUBCBIORHPDT-WLTZMBQTSA-N -1 0 559.493 2.206 50 0 KEAARM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000102243417 554903206 /nfs/dbraw/zinc/90/32/06/554903206.db2.gz TYLXKJFJIJSOMO-UHFFFAOYSA-N -1 0 535.566 2.364 50 0 KEAARM COc1ccc([C@@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1OC ZINC000102498112 554941270 /nfs/dbraw/zinc/94/12/70/554941270.db2.gz SKMIWLGRNVXYLM-AWEZNQCLSA-N -1 0 546.627 2.409 50 0 KEAARM COc1ccc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1OC ZINC000102498116 554941506 /nfs/dbraw/zinc/94/15/06/554941506.db2.gz SKMIWLGRNVXYLM-CQSZACIVSA-N -1 0 546.627 2.409 50 0 KEAARM CCOc1cc([C@@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000102507288 554944879 /nfs/dbraw/zinc/94/48/79/554944879.db2.gz AWSHIRSSUVJAJO-HNNXBMFYSA-N -1 0 516.601 2.487 50 0 KEAARM CCOc1cc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000102507296 554944952 /nfs/dbraw/zinc/94/49/52/554944952.db2.gz AWSHIRSSUVJAJO-OAHLLOKOSA-N -1 0 516.601 2.487 50 0 KEAARM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4OC)CC3)[n-]c2=O)cc1 ZINC000102606624 554979481 /nfs/dbraw/zinc/97/94/81/554979481.db2.gz ISQICUUCTSVLMR-UHFFFAOYSA-N -1 0 530.628 2.061 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000102658466 554999603 /nfs/dbraw/zinc/99/96/03/554999603.db2.gz GJSFKTMPTNFHKN-YHYSRRTLSA-N -1 0 529.069 2.405 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@@H]2SC1 ZINC000102658997 554999733 /nfs/dbraw/zinc/99/97/33/554999733.db2.gz PPKUMWINOMGOGU-GZSXLKKWSA-N -1 0 536.916 2.295 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc(C)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000102659310 554999728 /nfs/dbraw/zinc/99/97/28/554999728.db2.gz AOCKKLGPVFUIDD-GJCBIIGPSA-N -1 0 543.096 2.480 50 0 KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000102804906 555072886 /nfs/dbraw/zinc/07/28/86/555072886.db2.gz CMZZQMLGUMWKBW-HWLQVEPHSA-N -1 0 606.717 2.440 50 0 biogenic KEAARM COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(N)c2)c1 ZINC000102927140 555151973 /nfs/dbraw/zinc/15/19/73/555151973.db2.gz XHRUWUOJHZJMKG-UHFFFAOYSA-N -1 0 541.538 2.438 50 0 KEAARM CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)c1 ZINC000102931612 555159266 /nfs/dbraw/zinc/15/92/66/555159266.db2.gz OLDUQJDQDCAODX-UHFFFAOYSA-N -1 0 539.613 2.300 50 0 KEAARM O=C(/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O ZINC000102938316 1066218700 /nfs/dbraw/zinc/21/87/00/1066218700.db2.gz WAHQOJJQCYYNCB-WDZFZDKYSA-N -1 0 535.644 2.240 50 0 KEAARM COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC ZINC000102973552 1066230147 /nfs/dbraw/zinc/23/01/47/1066230147.db2.gz ZRCKWXFRFFYPDE-BAQGIRSFSA-N -1 0 531.008 2.150 50 0 KEAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000102975171 555184595 /nfs/dbraw/zinc/18/45/95/555184595.db2.gz GUADHWARMVBNMG-LBPRGKRZSA-N -1 0 591.524 2.375 50 0 KEAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000102975175 555184947 /nfs/dbraw/zinc/18/49/47/555184947.db2.gz GUADHWARMVBNMG-GFCCVEGCSA-N -1 0 591.524 2.375 50 0 KEAARM CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCc4c(nc5cc(-c6ccccc6)[n-]n5c4=O)C3)CC2)CC1 ZINC000102990389 555192003 /nfs/dbraw/zinc/19/20/03/555192003.db2.gz GNHBAFBJJLHNRN-UHFFFAOYSA-N -1 0 538.674 2.263 50 0 KEAARM O=C(C1CCN(S(=O)(=O)c2cccc3nonc32)CC1)N1CCc2c(nc3cc(-c4ccccc4)[n-]n3c2=O)C1 ZINC000102990397 555192059 /nfs/dbraw/zinc/19/20/59/555192059.db2.gz JZMBVEFFXUYFGG-UHFFFAOYSA-N -1 0 559.608 2.211 50 0 KEAARM Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)C1 ZINC000102990412 555192001 /nfs/dbraw/zinc/19/20/01/555192001.db2.gz QLYOGAYCQSTDAS-FQEVSTJZSA-N -1 0 549.657 2.026 50 0 KEAARM Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)C1 ZINC000102990416 555192017 /nfs/dbraw/zinc/19/20/17/555192017.db2.gz QLYOGAYCQSTDAS-HXUWFJFHSA-N -1 0 549.657 2.026 50 0 KEAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5c(nc6cc(-c7ccccc7)[n-]n6c5=O)C4)CC3)ccc21 ZINC000102990421 555192047 /nfs/dbraw/zinc/19/20/47/555192047.db2.gz VWUATTFKMDFKSB-UHFFFAOYSA-N -1 0 588.646 2.120 50 0 KEAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCc5c(nc6cc(-c7ccccc7)[n-]n6c5=O)C4)C3)ccc21 ZINC000102990424 555192297 /nfs/dbraw/zinc/19/22/97/555192297.db2.gz OJRFXMULKHZNTK-IBGZPJMESA-N -1 0 588.646 2.120 50 0 KEAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5c(nc6cc(-c7ccccc7)[n-]n6c5=O)C4)C3)ccc21 ZINC000102990427 555192269 /nfs/dbraw/zinc/19/22/69/555192269.db2.gz OJRFXMULKHZNTK-LJQANCHMSA-N -1 0 588.646 2.120 50 0 KEAARM CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCc4nc5cc(-c6ccccc6)[n-]n5c(=O)c4C3)CC2)CC1 ZINC000102990961 555192299 /nfs/dbraw/zinc/19/22/99/555192299.db2.gz WZLPIOYYCDXZEX-UHFFFAOYSA-N -1 0 538.674 2.263 50 0 KEAARM Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3nc4cc(-c5ccccc5)[n-]n4c(=O)c3C2)C1 ZINC000102990979 555192344 /nfs/dbraw/zinc/19/23/44/555192344.db2.gz BTWRHQYSEPCAJG-FQEVSTJZSA-N -1 0 549.657 2.026 50 0 KEAARM Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3nc4cc(-c5ccccc5)[n-]n4c(=O)c3C2)C1 ZINC000102990983 555192322 /nfs/dbraw/zinc/19/23/22/555192322.db2.gz BTWRHQYSEPCAJG-HXUWFJFHSA-N -1 0 549.657 2.026 50 0 KEAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5nc6cc(-c7ccccc7)[n-]n6c(=O)c5C4)CC3)ccc21 ZINC000102990991 555192319 /nfs/dbraw/zinc/19/23/19/555192319.db2.gz AATHJLXCMKJHSA-UHFFFAOYSA-N -1 0 588.646 2.120 50 0 KEAARM COc1ccc(-c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC4)cc1 ZINC000102991081 555192421 /nfs/dbraw/zinc/19/24/21/555192421.db2.gz 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CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@@H](CCC(=O)[O-])C(=O)OC(C)(C)C)CC1 ZINC000147652972 571456855 /nfs/dbraw/zinc/45/68/55/571456855.db2.gz ADHGPCATMVZKLP-FQEVSTJZSA-N -1 0 543.702 2.165 50 0 KEAARM CC(=O)OC[C@@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150674559 571528891 /nfs/dbraw/zinc/52/88/91/571528891.db2.gz UGQPZVSWEMKXBN-QGLASDRKSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150674562 571528887 /nfs/dbraw/zinc/52/88/87/571528887.db2.gz UGQPZVSWEMKXBN-CRNUAWGESA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000159968873 571530564 /nfs/dbraw/zinc/53/05/64/571530564.db2.gz UGQPZVSWEMKXBN-LUFMFZFKSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000159969003 571530473 /nfs/dbraw/zinc/53/04/73/571530473.db2.gz UGQPZVSWEMKXBN-MPJPHXCBSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000159969135 571530486 /nfs/dbraw/zinc/53/04/86/571530486.db2.gz PTSXZIRHPAUPGC-IMSNQZKRSA-N -1 0 671.652 2.467 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000159969373 571530495 /nfs/dbraw/zinc/53/04/95/571530495.db2.gz PTSXZIRHPAUPGC-CDZYAPIYSA-N -1 0 671.652 2.467 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc(C)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000169679672 571556403 /nfs/dbraw/zinc/55/64/03/571556403.db2.gz AOCKKLGPVFUIDD-DBWXIBMXSA-N -1 0 543.096 2.480 50 0 KEAARM Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000170591402 1066355254 /nfs/dbraw/zinc/35/52/54/1066355254.db2.gz GWMZKXRYVUGEPF-QJXQVQFTSA-N -1 0 571.542 2.446 50 0 KEAARM CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195862026 1066387716 /nfs/dbraw/zinc/38/77/16/1066387716.db2.gz UGQPZVSWEMKXBN-VOZJJELXSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000196175498 571564111 /nfs/dbraw/zinc/56/41/11/571564111.db2.gz PTSXZIRHPAUPGC-JLPYGGRQSA-N -1 0 671.652 2.467 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-] ZINC000215749475 571585794 /nfs/dbraw/zinc/58/57/94/571585794.db2.gz UJGONYDKKYTFPA-ALTZYDRJSA-N -1 0 637.734 2.032 50 0 KEAARM CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-] ZINC000215749568 571585897 /nfs/dbraw/zinc/58/58/97/571585897.db2.gz UJGONYDKKYTFPA-ZEZDXWPOSA-N -1 0 637.734 2.032 50 0 KEAARM CC(=O)N[C@@H]1[C@H](O[C@@H](C)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000215967598 571589896 /nfs/dbraw/zinc/58/98/96/571589896.db2.gz OXLCJWGAUPPZQJ-GRSYDRMOSA-N -1 0 670.668 2.040 50 0 KEAARM CC(=O)N[C@@H]1[C@H](O[C@@H](C)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000215967691 571589799 /nfs/dbraw/zinc/58/97/99/571589799.db2.gz OXLCJWGAUPPZQJ-CILLYVCXSA-N -1 0 670.668 2.040 50 0 KEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Cl)c3C3CC3)[C@@H]2SC1 ZINC000226378482 1066386409 /nfs/dbraw/zinc/38/64/09/1066386409.db2.gz PPKUMWINOMGOGU-RKIARWQSSA-N -1 0 536.916 2.295 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C)c(Cl)c4C)[C@@H]3SC2)s1 ZINC000226390579 1066230437 /nfs/dbraw/zinc/23/04/37/1066230437.db2.gz GJSFKTMPTNFHKN-JEIZZZKLSA-N -1 0 529.069 2.405 50 0 KEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc(Br)c(C)n4)[C@@H]3SC2)s1 ZINC000226596018 572139240 /nfs/dbraw/zinc/13/92/40/572139240.db2.gz IZZUBCBIORHPDT-CVKUXFQVSA-N -1 0 559.493 2.206 50 0 KEAARM CCOC(=O)CNc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000229863625 572162492 /nfs/dbraw/zinc/16/24/92/572162492.db2.gz YIBGABDTNWKKJI-JAVQUFKRSA-N -1 0 658.620 2.112 50 0 KEAARM CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000230053323 572181671 /nfs/dbraw/zinc/18/16/71/572181671.db2.gz GHOKLCHUJDMSOZ-FIEPHDQHSA-N -1 0 532.597 2.119 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730589 572187864 /nfs/dbraw/zinc/18/78/64/572187864.db2.gz PTSXZIRHPAUPGC-UKAQYJRYSA-N -1 0 671.652 2.467 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730595 572187885 /nfs/dbraw/zinc/18/78/85/572187885.db2.gz UGQPZVSWEMKXBN-MIOLQQMZSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730596 572187771 /nfs/dbraw/zinc/18/77/71/572187771.db2.gz UGQPZVSWEMKXBN-BXURBOKHSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730597 572187855 /nfs/dbraw/zinc/18/78/55/572187855.db2.gz UGQPZVSWEMKXBN-HGFLXESSSA-N -1 0 657.625 2.078 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730598 572187889 /nfs/dbraw/zinc/18/78/89/572187889.db2.gz PTSXZIRHPAUPGC-BEKJFQTGSA-N -1 0 671.652 2.467 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238730600 572187822 /nfs/dbraw/zinc/18/78/22/572187822.db2.gz PTSXZIRHPAUPGC-IYYIQEBGSA-N -1 0 671.652 2.467 50 0 KEAARM COC(=O)[C@@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@H]1C ZINC000245245592 562881520 /nfs/dbraw/zinc/88/15/20/562881520.db2.gz DSIWMBJGALIHHO-CHWSQXEVSA-N -1 0 520.583 2.129 50 0 KEAARM Cc1oc2c(cc3c(C)c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)c(=O)oc3c2C)c1C ZINC000245329499 572236008 /nfs/dbraw/zinc/23/60/08/572236008.db2.gz ZUEGKDFUXXHCLZ-MEMLXQNLSA-N -1 0 624.691 2.061 50 0 KEAARM O=C1NC(=O)C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1 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CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252670458 572276058 /nfs/dbraw/zinc/27/60/58/572276058.db2.gz KQIAHMAJIDFFKJ-XMMPIXPASA-N -1 0 568.604 2.288 50 0 KEAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000252672480 572277840 /nfs/dbraw/zinc/27/78/40/572277840.db2.gz QDRSIQDHEDWBCQ-DEOSSOPVSA-N -1 0 538.578 2.279 50 0 KEAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000252672483 572277854 /nfs/dbraw/zinc/27/78/54/572277854.db2.gz QDRSIQDHEDWBCQ-XMMPIXPASA-N -1 0 538.578 2.279 50 0 KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000253387723 572282657 /nfs/dbraw/zinc/28/26/57/572282657.db2.gz CMZZQMLGUMWKBW-GCBQAYLCSA-N -1 0 606.717 2.440 50 0 KEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000253387724 572282662 /nfs/dbraw/zinc/28/26/62/572282662.db2.gz CMZZQMLGUMWKBW-OOIKZJQMSA-N -1 0 606.717 2.440 50 0 KEAARM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCC(=O)[O-])c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253399292 572284750 /nfs/dbraw/zinc/28/47/50/572284750.db2.gz CUHGYRYWAIHRJZ-IBGZPJMESA-N -1 0 527.574 2.256 50 0 KEAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000253488064 572291298 /nfs/dbraw/zinc/29/12/98/572291298.db2.gz WHWBYXWGMLZPCA-WOIUINJBSA-N -1 0 509.563 2.275 50 0 KEAARM CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000253488065 572291316 /nfs/dbraw/zinc/29/13/16/572291316.db2.gz WHWBYXWGMLZPCA-XQBPLPMBSA-N -1 0 509.563 2.275 50 0 KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253497982 574421303 /nfs/dbraw/zinc/42/13/03/574421303.db2.gz WBWWGRHZICKQGZ-BFMUWOGUSA-N -1 0 515.713 2.368 50 0 endogenous,in-man KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253497983 562881860 /nfs/dbraw/zinc/88/18/60/562881860.db2.gz WBWWGRHZICKQGZ-MWGCTQFISA-N -1 0 515.713 2.368 50 0 KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253497984 562881867 /nfs/dbraw/zinc/88/18/67/562881867.db2.gz WBWWGRHZICKQGZ-QMHJBVEMSA-N -1 0 515.713 2.368 50 0 endogenous,in-man KEAARM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253497985 562881859 /nfs/dbraw/zinc/88/18/59/562881859.db2.gz WBWWGRHZICKQGZ-YEMHYXQESA-N -1 0 515.713 2.368 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253529406 572297938 /nfs/dbraw/zinc/29/79/38/572297938.db2.gz ZUKVGFWPSCEHIY-GQKUPJEMSA-N -1 0 670.576 2.391 50 0 KEAARM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253529407 572297957 /nfs/dbraw/zinc/29/79/57/572297957.db2.gz ZUKVGFWPSCEHIY-WKRWZBFKSA-N -1 0 670.576 2.391 50 0 KEAARM CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)[C@@H]2O1 ZINC000253530032 572298115 /nfs/dbraw/zinc/29/81/15/572298115.db2.gz RUUDMBRNWSHHLV-XZEJUNMKSA-N -1 0 555.631 2.296 50 0 KEAARM CC1(C)O[C@H]2[C@H](O1)O[C@H](COCC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)[C@@H]1OC(C)(C)O[C@H]21 ZINC000253530033 572298123 /nfs/dbraw/zinc/29/81/23/572298123.db2.gz RUUDMBRNWSHHLV-ZKIDJSGLSA-N -1 0 555.631 2.296 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253535170 572299937 /nfs/dbraw/zinc/29/99/37/572299937.db2.gz UGQPZVSWEMKXBN-KPZJPFGQSA-N -1 0 657.625 2.078 50 0 KEAARM COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000254394019 1066422049 /nfs/dbraw/zinc/42/20/49/1066422049.db2.gz VOIJIJDDEPVAAC-GOSISDBHSA-N -1 0 540.583 2.209 50 0 KEAARM COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000254394020 1066421959 /nfs/dbraw/zinc/42/19/59/1066421959.db2.gz VOIJIJDDEPVAAC-SFHVURJKSA-N -1 0 540.583 2.209 50 0 KEAARM O=C(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000254401939 1066422057 /nfs/dbraw/zinc/42/20/57/1066422057.db2.gz GDESDLCUKUBOPY-JOCHJYFZSA-N -1 0 570.587 2.498 50 0 KEAARM O=C(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000254401945 1066422485 /nfs/dbraw/zinc/42/24/85/1066422485.db2.gz GDESDLCUKUBOPY-QFIPXVFZSA-N -1 0 570.587 2.498 50 0 KEAARM C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)SCc1ccccc1 ZINC000256003151 572304893 /nfs/dbraw/zinc/30/48/93/572304893.db2.gz TWURVFFNODFJBJ-JMLJLYKJSA-N -1 0 610.733 2.039 50 0 KEAARM C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1 ZINC000256003152 572304944 /nfs/dbraw/zinc/30/49/44/572304944.db2.gz TWURVFFNODFJBJ-JQOLTRQRSA-N -1 0 610.733 2.039 50 0 KEAARM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000257354886 572321803 /nfs/dbraw/zinc/32/18/03/572321803.db2.gz DDROKKYSSQPXQO-XUJYPJAKSA-N -1 0 696.827 2.014 50 0 KEAARM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000257354887 572321829 /nfs/dbraw/zinc/32/18/29/572321829.db2.gz DDROKKYSSQPXQO-YIPNQBBMSA-N -1 0 696.827 2.014 50 0 KEAARM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000257354888 572321796 /nfs/dbraw/zinc/32/17/96/572321796.db2.gz DDROKKYSSQPXQO-YYGZZXRFSA-N -1 0 696.827 2.014 50 0 KEAARM CC(=O)N[C@@H]1[C@H](O[C@H](C)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000257355191 572321858 /nfs/dbraw/zinc/32/18/58/572321858.db2.gz OXLCJWGAUPPZQJ-IGFMNXLESA-N -1 0 670.668 2.040 50 0 KEAARM CC(=O)N[C@@H]1[C@H](O[C@H](C)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000257355192 572321864 /nfs/dbraw/zinc/32/18/64/572321864.db2.gz OXLCJWGAUPPZQJ-MZLXSTFYSA-N -1 0 670.668 2.040 50 0 KEAARM CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000257355217 572321884 /nfs/dbraw/zinc/32/18/84/572321884.db2.gz PTSXZIRHPAUPGC-AJNUWZEDSA-N -1 0 671.652 2.467 50 0 KEAARM CC(=O)OC[C@@H]1O[C@@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000257355218 572321895 /nfs/dbraw/zinc/32/18/95/572321895.db2.gz PTSXZIRHPAUPGC-BODUXOLESA-N -1 0 671.652 2.467 50 0 KEAARM 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