smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)oc2c3c(ccc12)O/C(=N/[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C3=O ZINC000100499350 526145473 /nfs/dbraw/zinc/14/54/73/526145473.db2.gz PGJGLOLVVLEYKF-CZIZESTLSA-N -1 0 410.298 2.919 50 30 biogenic HFEARM CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1cccs1 ZINC000008815607 557809601 /nfs/dbraw/zinc/80/96/01/557809601.db2.gz ARXRXCDIRUPXFH-DGURAOSJSA-N -1 0 416.484 2.760 50 30 HFEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])cc1 ZINC000019898373 558304360 /nfs/dbraw/zinc/30/43/60/558304360.db2.gz SRPMZHSHDBIZPJ-LJQANCHMSA-N -1 0 405.406 2.891 50 30 HFEARM Cc1c(Cl)cccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000100507724 559135971 /nfs/dbraw/zinc/13/59/71/559135971.db2.gz UXLLMSLLWHVWCA-RCCKNPSSSA-N -1 0 416.850 2.815 50 30 HFEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000100512794 559214801 /nfs/dbraw/zinc/21/48/01/559214801.db2.gz VGNQQHNGWHPCLH-XSFVSMFZSA-N -1 0 402.823 2.506 50 30 HFEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCc2ccccc2)c1=O ZINC000100643360 559249672 /nfs/dbraw/zinc/24/96/72/559249672.db2.gz YRWDRVXLUFPGKP-UHFFFAOYSA-N -1 0 408.454 2.883 50 30 HFEARM C=CCOC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002564726 559286812 /nfs/dbraw/zinc/28/68/12/559286812.db2.gz MPVGCCAXXFLGIU-IBGZPJMESA-N -1 0 410.426 2.891 50 30 HFEARM CN=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000018182878 560781948 /nfs/dbraw/zinc/78/19/48/560781948.db2.gz MEFXYYLWQCDKQQ-INIZCTEOSA-N -1 0 413.455 2.666 50 30 HFEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930152 560835886 /nfs/dbraw/zinc/83/58/86/560835886.db2.gz RCLAQHSJBJSSQH-MRPLLJTBSA-N -1 0 412.383 2.974 50 30 HFEARM CS(=O)(=O)[N-]c1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 ZINC000095482911 568634863 /nfs/dbraw/zinc/63/48/63/568634863.db2.gz DFSRGXMMWRQIPP-JKSUJKDBSA-N -1 0 403.895 2.608 50 30 HFEARM CS(=O)(=O)[N-]c1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 ZINC000095482910 568634870 /nfs/dbraw/zinc/63/48/70/568634870.db2.gz DFSRGXMMWRQIPP-HOTGVXAUSA-N -1 0 403.895 2.608 50 30 HFEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2[n-]c1=S ZINC000012512944 568840287 /nfs/dbraw/zinc/84/02/87/568840287.db2.gz HQOZXXHTTUWXJP-UHFFFAOYSA-N -1 0 412.437 2.565 50 30 HFEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)[O-])c2=O)cc1 ZINC000217614098 568898926 /nfs/dbraw/zinc/89/89/26/568898926.db2.gz WVXQGCAYJZZGFI-KRWDZBQOSA-N -1 0 415.442 2.597 50 30 biogenic HFEARM C=CCOC(=O)N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000091690159 568928643 /nfs/dbraw/zinc/92/86/43/568928643.db2.gz BHQPAXCKWFOFEN-LJQANCHMSA-N -1 0 410.426 2.891 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000006658811 569083502 /nfs/dbraw/zinc/08/35/02/569083502.db2.gz KBOAHYCHBAZFKG-ZHCQSXIZSA-N -1 0 404.300 2.508 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000006659671 569083896 /nfs/dbraw/zinc/08/38/96/569083896.db2.gz YKYANFPRXLAOPT-ZOTSVIKBSA-N -1 0 404.300 2.508 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000006659977 569084017 /nfs/dbraw/zinc/08/40/17/569084017.db2.gz BLIARWDFBKRXQB-ZHCQSXIZSA-N -1 0 404.300 2.508 50 30 HFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(O)cc2)cc1 ZINC000006732331 569103431 /nfs/dbraw/zinc/10/34/31/569103431.db2.gz DNOBCLJCTLYCFP-LJQANCHMSA-N -1 0 411.410 2.844 50 30 HFEARM Cc1ccc(C(=O)Oc2ccccc2C=NNc2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000006798001 569125350 /nfs/dbraw/zinc/12/53/50/569125350.db2.gz IYJFYXFNBNETSC-XYHOIZSOSA-N -1 0 411.439 2.610 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 ZINC000007183055 569227752 /nfs/dbraw/zinc/22/77/52/569227752.db2.gz QWARFQQXXCBCLB-CQSZACIVSA-N -1 0 414.443 2.993 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071282757 569252532 /nfs/dbraw/zinc/25/25/32/569252532.db2.gz WYPKLOJSPNXGAZ-SLSPDHCBSA-N -1 0 420.256 2.506 50 30 HFEARM CN(C)c1ccc(C=NN=c2sc3ccccc3n2CCCS(=O)(=O)[O-])cc1 ZINC000252635726 569317178 /nfs/dbraw/zinc/31/71/78/569317178.db2.gz WZYZCWYKDYQRHE-UHFFFAOYSA-N -1 0 418.544 2.982 50 30 HFEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cc(OC)c(OC)cc4OC)c3=O)c2c1 ZINC000008914151 571150254 /nfs/dbraw/zinc/15/02/54/571150254.db2.gz BOKYIEXIVPVQPW-LSHDLFTRSA-N -1 0 424.413 2.500 50 30 HFEARM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)CC1 ZINC000033274689 518884452 /nfs/dbraw/zinc/88/44/52/518884452.db2.gz BNKGICDYVYJMDM-UHFFFAOYSA-N -1 0 416.499 2.838 50 30 HFEARM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c1OC ZINC000020611487 525767544 /nfs/dbraw/zinc/76/75/44/525767544.db2.gz PEQIPXHWFZSVCH-MOSHPQCFSA-N -1 0 410.470 2.773 50 30 biogenic HFEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccccc1 ZINC000006627959 557711137 /nfs/dbraw/zinc/71/11/37/557711137.db2.gz PEJGFCSFZWSINY-LASGFXPTSA-N -1 0 413.455 2.670 50 30 HFEARM Cc1cccc2c3nnc([N-]N=C4c5cc([N+](=O)[O-])ccc5N(C)C4=O)nc3[nH]c21 ZINC000008456296 557791472 /nfs/dbraw/zinc/79/14/72/557791472.db2.gz FGJUMGTUXDSRRL-XQNSMLJCSA-N -1 0 402.374 2.515 50 30 HFEARM CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1 ZINC000022934508 558653374 /nfs/dbraw/zinc/65/33/74/558653374.db2.gz RXXFWSUXGITXIR-JCMHNJIXSA-N -1 0 408.498 2.681 50 30 HFEARM N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)[O-] ZINC000004620511 558883378 /nfs/dbraw/zinc/88/33/78/558883378.db2.gz NWSNODSFFBHQOR-UHFFFAOYSA-N -1 0 409.389 2.856 50 30 HFEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccc(F)cc2)c1=O ZINC000100643353 559249662 /nfs/dbraw/zinc/24/96/62/559249662.db2.gz UYISGEFKMGGHTK-UHFFFAOYSA-N -1 0 412.417 2.979 50 30 HFEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 ZINC000002632857 568791373 /nfs/dbraw/zinc/79/13/73/568791373.db2.gz FSCRVEYXGZXPBQ-UHFFFAOYSA-N -1 0 405.457 2.648 50 30 HFEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002889849 568814886 /nfs/dbraw/zinc/81/48/86/568814886.db2.gz YQUZNACKSUSSFU-UHFFFAOYSA-N -1 0 420.447 2.840 50 30 HFEARM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)NC1=S ZINC000001177642 568821479 /nfs/dbraw/zinc/82/14/79/568821479.db2.gz SMLCMYYWBNXQOC-BOPFTXTBSA-N -1 0 409.467 2.605 50 30 HFEARM C=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1ccccc1Cl ZINC000004300667 568963564 /nfs/dbraw/zinc/96/35/64/568963564.db2.gz AUDJLOGZKLFCIU-UHFFFAOYSA-N -1 0 408.863 2.536 50 30 HFEARM CC[C@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)c(C(F)(F)F)c2C1 ZINC000008382623 569389715 /nfs/dbraw/zinc/38/97/15/569389715.db2.gz PYLSCMCTGFQTFF-VIFPVBQESA-N -1 0 401.410 2.780 50 30 HFEARM N#Cc1c([N-]S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)nc2n1CCS2 ZINC000328593985 569415611 /nfs/dbraw/zinc/41/56/11/569415611.db2.gz GFBABOOIPXTOTP-UHFFFAOYSA-N -1 0 404.395 2.602 50 30 HFEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@H](C)c2ccc(Br)cc2)c1C#N ZINC000032776392 525404783 /nfs/dbraw/zinc/40/47/83/525404783.db2.gz FCGJFPMBKLBKCS-SECBINFHSA-N -1 0 407.293 2.682 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O ZINC000004802151 557598793 /nfs/dbraw/zinc/59/87/93/557598793.db2.gz FXSHBZQVSQJMIC-PPAWOMOGSA-N -1 0 401.419 2.801 50 30 HFEARM CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1cccs1 ZINC000015162860 558726374 /nfs/dbraw/zinc/72/63/74/558726374.db2.gz ARXRXCDIRUPXFH-ANKPHQHTSA-N -1 0 416.484 2.550 50 30 HFEARM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)C2CCOCC2)cc1OC ZINC000097857686 558808726 /nfs/dbraw/zinc/80/87/26/558808726.db2.gz WRZVLWNZZCJTQJ-UHFFFAOYSA-N -1 0 408.270 2.538 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102596738 560817665 /nfs/dbraw/zinc/81/76/65/560817665.db2.gz NCVQBTBIWQKPCG-UYTDBDHRSA-N -1 0 416.773 2.755 50 30 HFEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000102801195 560828676 /nfs/dbraw/zinc/82/86/76/560828676.db2.gz DCMUIOBAPQIHIU-UYTDBDHRSA-N -1 0 402.244 2.863 50 30 HFEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CC(=O)[O-])c2=O)cc1 ZINC000217614020 568898868 /nfs/dbraw/zinc/89/88/68/568898868.db2.gz WVXQGCAYJZZGFI-QGZVFWFLSA-N -1 0 415.442 2.597 50 30 biogenic HFEARM COc1cc(CN=Nc2nnn[n-]2)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000006380995 569046224 /nfs/dbraw/zinc/04/62/24/569046224.db2.gz JAMCRZRCLOCYEC-IFRROFPPSA-N -1 0 408.752 2.805 50 30 HFEARM CCN1C(=O)/C(=C/NN=C(C)c2ccccc2O)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252629156 569311389 /nfs/dbraw/zinc/31/13/89/569311389.db2.gz TZLREEYSYBAABC-UICWQCCNSA-N -1 0 417.469 2.728 50 30 HFEARM Cc1n[n-]c(=NN=Cc2ccccc2[N+](=O)[O-])nc1NN=Cc1ccccc1[N+](=O)[O-] ZINC000027988853 526352347 /nfs/dbraw/zinc/35/23/47/526352347.db2.gz PHZZWRZAOPPTBC-ROUMAOROSA-N -1 0 421.377 2.888 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(C(F)(F)F)cc1 ZINC000061721847 527140112 /nfs/dbraw/zinc/14/01/12/527140112.db2.gz FFSLSCAMTFUBPC-CEABSUDRSA-N -1 0 403.364 2.512 50 30 HFEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC(=O)[O-] ZINC000000797869 557083600 /nfs/dbraw/zinc/08/36/00/557083600.db2.gz SGRKVVWYWKGEBK-IBGZPJMESA-N -1 0 405.406 2.891 50 30 HFEARM COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1OCc1ccccc1 ZINC000004543239 557565049 /nfs/dbraw/zinc/56/50/49/557565049.db2.gz AWPCWLKYONXVCG-BTZNOAQDSA-N -1 0 413.455 2.670 50 30 HFEARM Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000017027870 558812257 /nfs/dbraw/zinc/81/22/57/558812257.db2.gz SBUSGWOLBUVKES-CQSZACIVSA-N -1 0 401.378 2.913 50 30 HFEARM COc1ccc([C@@H]2c3c(=O)nc4[n-]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018219604 558834020 /nfs/dbraw/zinc/83/40/20/558834020.db2.gz OZRNZFKRAWCATG-INIZCTEOSA-N -1 0 405.458 2.935 50 30 HFEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000004739648 559043240 /nfs/dbraw/zinc/04/32/40/559043240.db2.gz NDCRYOMZQZCENK-KAMYIIQDSA-N -1 0 410.426 2.678 50 30 HFEARM COc1ccc(CNC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1 ZINC000004945427 559212919 /nfs/dbraw/zinc/21/29/19/559212919.db2.gz OQFRZUJYOPCCBN-UHFFFAOYSA-N -1 0 401.469 2.584 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102864446 560832443 /nfs/dbraw/zinc/83/24/43/560832443.db2.gz NLGVHAZPJYYSMX-SELCWUDQSA-N -1 0 410.382 2.881 50 30 HFEARM C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000002626654 568789456 /nfs/dbraw/zinc/78/94/56/568789456.db2.gz ZGEZHRSLTNFMCJ-UHFFFAOYSA-N -1 0 423.494 2.998 50 30 HFEARM CN=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006014735 568835275 /nfs/dbraw/zinc/83/52/75/568835275.db2.gz MEFXYYLWQCDKQQ-MRXNPFEDSA-N -1 0 413.455 2.856 50 30 HFEARM Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1 ZINC000012544333 568849426 /nfs/dbraw/zinc/84/94/26/568849426.db2.gz GDLQVHOFWWSKGV-UHFFFAOYSA-N -1 0 406.427 2.515 50 30 HFEARM Cc1cc(=O)[nH]c(NN=Cc2cc(Br)c([O-])c(Br)c2)n1 ZINC000003945146 568871409 /nfs/dbraw/zinc/87/14/09/568871409.db2.gz VXPJGHZYRUOLPA-PJQLUOCWSA-N -1 0 402.046 2.755 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000030587729 568873186 /nfs/dbraw/zinc/87/31/86/568873186.db2.gz DOFMFMDHQROJHE-UHFFFAOYSA-N -1 0 420.494 2.768 50 30 HFEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000006282466 569037286 /nfs/dbraw/zinc/03/72/86/569037286.db2.gz INDBOSLUFVGLEK-WOOAAIBNSA-N -1 0 411.410 2.600 50 30 HFEARM COc1ccc(Cc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)[n-]c2=O)cc1OC ZINC000253531779 569382692 /nfs/dbraw/zinc/38/26/92/569382692.db2.gz OHQGWWXFZJAZAC-UHFFFAOYSA-N -1 0 410.390 2.539 50 30 HFEARM C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1cccs1 ZINC000009554012 571268267 /nfs/dbraw/zinc/26/82/67/571268267.db2.gz FXOKCLNOKBILFU-YVJZOELXSA-N -1 0 416.484 2.787 50 30 HFEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000019904252 571314455 /nfs/dbraw/zinc/31/44/55/571314455.db2.gz RSXRLRXBDNQTMY-LJQANCHMSA-N -1 0 409.394 2.777 50 30 HFEARM COc1cc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)ccc1OCC#N ZINC000097993532 521948820 /nfs/dbraw/zinc/94/88/20/521948820.db2.gz DGEDLYXMGCENCQ-UVTDQMKNSA-N -1 0 403.394 2.950 50 30 HFEARM COC(=O)c1sc(S(=O)(=O)[N-]C(=O)c2sccc2C)c(C(=O)OC)c1C ZINC000040129946 522428322 /nfs/dbraw/zinc/42/83/22/522428322.db2.gz MZZXUICLWSINDA-UHFFFAOYSA-N -1 0 417.486 2.693 50 30 HFEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@@H](C)c2ccc(Br)cc2)c1C#N ZINC000032776393 525404979 /nfs/dbraw/zinc/40/49/79/525404979.db2.gz FCGJFPMBKLBKCS-VIFPVBQESA-N -1 0 407.293 2.682 50 30 HFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccc(Cl)cc1 ZINC000022468233 527121907 /nfs/dbraw/zinc/12/19/07/527121907.db2.gz XCPQUJCOSWZNOB-MOSHPQCFSA-N -1 0 414.889 2.772 50 30 HFEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1 ZINC000002751564 557379396 /nfs/dbraw/zinc/37/93/96/557379396.db2.gz BWTSHHQVHCBUQI-UHFFFAOYSA-N -1 0 422.375 2.729 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000013596698 558547357 /nfs/dbraw/zinc/54/73/57/558547357.db2.gz FODWXVVAWBFQCD-MRXNPFEDSA-N -1 0 416.773 2.911 50 30 HFEARM COc1ccc(Cc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)[n-]c2=O)cc1OC ZINC000013773582 558592136 /nfs/dbraw/zinc/59/21/36/558592136.db2.gz OHQGWWXFZJAZAC-RGVLZGJSSA-N -1 0 410.390 2.539 50 30 HFEARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000004834984 559165519 /nfs/dbraw/zinc/16/55/19/559165519.db2.gz NEHBUAJYTUMFOU-OQLLNIDSSA-N -1 0 411.801 2.917 50 30 HFEARM O=C([O-])c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000005005614 559227145 /nfs/dbraw/zinc/22/71/45/559227145.db2.gz YPUAFTHXFZBCKI-PXLXIMEGSA-N -1 0 409.494 2.996 50 30 HFEARM COc1cc(C(=O)[N-]S(=O)(=O)c2cncc(Br)c2)cc(OC)c1C ZINC000095377471 568603359 /nfs/dbraw/zinc/60/33/59/568603359.db2.gz NPZJAXNADOJMPX-UHFFFAOYSA-N -1 0 415.265 2.863 50 30 HFEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)[C@H](C)OC[C@H]1CCCO1 ZINC000095377652 568603367 /nfs/dbraw/zinc/60/33/67/568603367.db2.gz TZOSWMCSMAGZJQ-WCQYABFASA-N -1 0 406.298 2.987 50 30 HFEARM COc1ccc([N-]S(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000096361027 568738857 /nfs/dbraw/zinc/73/88/57/568738857.db2.gz AFETYWCRWRIIPV-UHFFFAOYSA-N -1 0 411.443 2.652 50 30 HFEARM Cc1n[nH]c(=S)n(N=Cc2cc(Br)c([O-])c(Br)c2)c1=O ZINC000000943989 568753544 /nfs/dbraw/zinc/75/35/44/568753544.db2.gz LZHVIMIMXKRCMV-LNKIKWGQSA-N -1 0 420.086 2.722 50 30 HFEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000004657247 568964095 /nfs/dbraw/zinc/96/40/95/568964095.db2.gz FJVXKRVCJIFWCF-UHFFFAOYSA-N -1 0 400.456 3.000 50 30 HFEARM CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1cccs1 ZINC000252590358 569295019 /nfs/dbraw/zinc/29/50/19/569295019.db2.gz ARXRXCDIRUPXFH-CQSZACIVSA-N -1 0 416.484 2.760 50 30 HFEARM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C)s1 ZINC000018285463 569413994 /nfs/dbraw/zinc/41/39/94/569413994.db2.gz ZEFCXVVLCNLQGN-CYBMUJFWSA-N -1 0 412.500 2.978 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)C1=O ZINC000009310431 571247188 /nfs/dbraw/zinc/24/71/88/571247188.db2.gz UDRDMLHTLQXMAP-WQLSENKSSA-N -1 0 402.769 2.709 50 30 HFEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036353261 518606225 /nfs/dbraw/zinc/60/62/25/518606225.db2.gz BVUZTRJMSPLRAU-FQEVSTJZSA-N -1 0 403.454 2.575 50 30 HFEARM C=CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[n-]2)c1 ZINC000034765889 518709684 /nfs/dbraw/zinc/70/96/84/518709684.db2.gz XQGVVXPTVWXAFJ-UHFFFAOYSA-N -1 0 405.458 2.843 50 30 HFEARM COC(=O)c1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000037857541 521934958 /nfs/dbraw/zinc/93/49/58/521934958.db2.gz FERDYFBRKLGVFL-DEDYPNTBSA-N -1 0 422.481 2.851 50 30 HFEARM COC(=O)c1scc(C#N)c1[N-]/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003083077 557445252 /nfs/dbraw/zinc/44/52/52/557445252.db2.gz 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N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000006659979 569084052 /nfs/dbraw/zinc/08/40/52/569084052.db2.gz BLIARWDFBKRXQB-GERDJBSHSA-N -1 0 404.300 2.508 50 30 HFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(O)cc2)cc1 ZINC000006732332 569103394 /nfs/dbraw/zinc/10/33/94/569103394.db2.gz DNOBCLJCTLYCFP-IBGZPJMESA-N -1 0 411.410 2.844 50 30 HFEARM Cc1cc(OC[C@H]2CCCO2)ccc1S(=O)(=O)[N-]c1nc2n(c1C#N)CCS2 ZINC000328593969 569415639 /nfs/dbraw/zinc/41/56/39/569415639.db2.gz FDJFDSONAIGVNE-CQSZACIVSA-N -1 0 420.516 2.528 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071279724 571290408 /nfs/dbraw/zinc/29/04/08/571290408.db2.gz ZARTUOKXFSUTKO-XYJSHWMKSA-N -1 0 422.247 2.939 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071279723 571290433 /nfs/dbraw/zinc/29/04/33/571290433.db2.gz ZARTUOKXFSUTKO-XUMUCCENSA-N -1 0 422.247 2.939 50 30 HFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccc2OC)cc1 ZINC000027571652 523550109 /nfs/dbraw/zinc/55/01/09/523550109.db2.gz JGVZNUKWJYAVTH-LJQANCHMSA-N -1 0 411.410 2.757 50 30 HFEARM O=C(CCc1nc(-c2ccccn2)no1)[N-]S(=O)(=O)Cc1noc2ccccc21 ZINC000040153195 527201574 /nfs/dbraw/zinc/20/15/74/527201574.db2.gz AUHADLJFNFRUMH-UHFFFAOYSA-N -1 0 413.415 2.692 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O ZINC000033499096 527636980 /nfs/dbraw/zinc/63/69/80/527636980.db2.gz YIOVARZNHPSYCZ-BPGOPIFBSA-N -1 0 422.806 2.904 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O ZINC000005649728 557666657 /nfs/dbraw/zinc/66/66/57/557666657.db2.gz FXSHBZQVSQJMIC-CTJICSLTSA-N -1 0 401.419 2.801 50 30 HFEARM Cc1cs/c(=N\N=C\c2cc(Br)c([O-])c(Br)c2)n1N ZINC000004482820 558602811 /nfs/dbraw/zinc/60/28/11/558602811.db2.gz IFRNQAJUZDZBQA-RVEPPMEUSA-N -1 0 406.103 2.737 50 30 HFEARM Cc1ccc(F)c(S(=O)(=O)/C(C#N)=N/[N-]c2ccc(C(=O)n3ccnc3)cc2)c1 ZINC000098212061 559127554 /nfs/dbraw/zinc/12/75/54/559127554.db2.gz 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HFEARM CCOc1ccc(CC(=O)C2=C(NCC(=O)[O-])CC(C)(C)CC2=O)cc1OCC ZINC000001080626 568767819 /nfs/dbraw/zinc/76/78/19/568767819.db2.gz HMTUQCFRPQUTND-UHFFFAOYSA-N -1 0 403.475 2.913 50 30 HFEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(C(=O)OC)cc2)O3)CC1 ZINC000022575538 568769908 /nfs/dbraw/zinc/76/99/08/568769908.db2.gz DNWOSIBIBJRVMY-STZFKDTASA-N -1 0 422.481 2.933 50 30 HFEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)CCC)ncc2Cl)s1 ZINC000012062720 568993045 /nfs/dbraw/zinc/99/30/45/568993045.db2.gz SWEKKBOIEDNSMG-UHFFFAOYSA-N -1 0 419.941 2.696 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)n1 ZINC000006606090 569071250 /nfs/dbraw/zinc/07/12/50/569071250.db2.gz SIRQHOSVVSJMOJ-YPMHNXCESA-N -1 0 405.863 2.643 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000006659669 569083947 /nfs/dbraw/zinc/08/39/47/569083947.db2.gz YKYANFPRXLAOPT-FMVACOBOSA-N -1 0 404.300 2.508 50 30 HFEARM COc1cc(C=Nc2c(C#N)nc([O-])n(-c3ccccc3)c2=N)cc(OC)c1OC ZINC000253498051 569382063 /nfs/dbraw/zinc/38/20/63/569382063.db2.gz KEUQRNZAEMPQJB-UHFFFAOYSA-N -1 0 405.414 2.705 50 30 HFEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C)s1 ZINC000018285467 569413972 /nfs/dbraw/zinc/41/39/72/569413972.db2.gz ZEFCXVVLCNLQGN-ZDUSSCGKSA-N -1 0 412.500 2.978 50 30 HFEARM C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1cccs1 ZINC000009554013 571268214 /nfs/dbraw/zinc/26/82/14/571268214.db2.gz FXOKCLNOKBILFU-MNUWJXFPSA-N -1 0 416.484 2.787 50 30 HFEARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c1 ZINC000010514913 571304091 /nfs/dbraw/zinc/30/40/91/571304091.db2.gz ZUNPJOZBVLSBFF-UHFFFAOYSA-N -1 0 408.819 2.586 50 30 HFEARM COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000020589693 521937209 /nfs/dbraw/zinc/93/72/09/521937209.db2.gz FERDYFBRKLGVFL-MOSHPQCFSA-N -1 0 422.481 2.851 50 30 HFEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2[O-])nc(Nc2ccc(F)cc2)[nH]1 ZINC000036022862 522327165 /nfs/dbraw/zinc/32/71/65/522327165.db2.gz KHFJZSIAVYUFSR-KEBDBYFISA-N -1 0 412.385 2.880 50 30 HFEARM COc1ccc(C(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000045967804 523751978 /nfs/dbraw/zinc/75/19/78/523751978.db2.gz ZSISHMXJMAFMBF-UHFFFAOYSA-N -1 0 408.458 2.681 50 30 HFEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000006786499 525383476 /nfs/dbraw/zinc/38/34/76/525383476.db2.gz HCEARNIHTNDCAS-HQMFNGAOSA-N -1 0 411.410 2.600 50 30 HFEARM C=CCOC(=O)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002572684 559287915 /nfs/dbraw/zinc/28/79/15/559287915.db2.gz MPVGCCAXXFLGIU-LJQANCHMSA-N -1 0 410.426 2.891 50 30 HFEARM CCOc1nc(NC(=O)N=S(=O)([O-])c2ccccc2F)nc(-c2ccccc2)n1 ZINC000001074356 568767027 /nfs/dbraw/zinc/76/70/27/568767027.db2.gz OSHYIVWAYRCGFV-UHFFFAOYSA-N -1 0 417.422 2.791 50 30 HFEARM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccccc2)C1=O ZINC000003027122 568841600 /nfs/dbraw/zinc/84/16/00/568841600.db2.gz POODMBMVTYSDGH-WJDWOHSUSA-N -1 0 409.405 2.835 50 30 HFEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OCC ZINC000004590464 568963738 /nfs/dbraw/zinc/96/37/38/568963738.db2.gz MMSRSTWEVWPCFH-BOPFTXTBSA-N -1 0 408.385 2.903 50 30 HFEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O ZINC000001200479 569006480 /nfs/dbraw/zinc/00/64/80/569006480.db2.gz PUUROVVBJUWBIB-GZTJUZNOSA-N -1 0 408.410 2.804 50 30 HFEARM C[C@@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000253501656 569382208 /nfs/dbraw/zinc/38/22/08/569382208.db2.gz UMCOPRVWQAHGFW-IOWNMAJHSA-N -1 0 418.534 2.884 50 30 HFEARM COc1cc(/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)cc(OC)c1OC ZINC000008856672 571128012 /nfs/dbraw/zinc/12/80/12/571128012.db2.gz PZKCCYSCTBWXAH-LSFURLLWSA-N -1 0 412.377 2.631 50 30 HFEARM CN=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006855055 518568963 /nfs/dbraw/zinc/56/89/63/518568963.db2.gz ZBKYBZIQQUOCHA-OAHLLOKOSA-N -1 0 401.419 2.987 50 30 HFEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)CCc2c(F)cccc2F)c1 ZINC000054488045 525273837 /nfs/dbraw/zinc/27/38/37/525273837.db2.gz PZWXAVJOWRBKNI-UHFFFAOYSA-N -1 0 403.428 2.646 50 30 HFEARM Cc1n[n-]c(=NN=Cc2ccc([N+](=O)[O-])cc2)nc1NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000027994459 526352801 /nfs/dbraw/zinc/35/28/01/526352801.db2.gz JGWPZHZQFXIMTC-ROUMAOROSA-N -1 0 421.377 2.888 50 30 HFEARM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000022373681 527161450 /nfs/dbraw/zinc/16/14/50/527161450.db2.gz ZBDBISPAKUVSMB-UHFFFAOYSA-N -1 0 413.908 2.611 50 30 HFEARM NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000008398073 557786305 /nfs/dbraw/zinc/78/63/05/557786305.db2.gz MHXUJBOIFNPAKK-GFMRDNFCSA-N -1 0 419.466 2.553 50 30 HFEARM CC(=NN1CCN(C)CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000012342842 558386298 /nfs/dbraw/zinc/38/62/98/558386298.db2.gz UEPZFYVUMGXXSH-KSEXSDGBSA-N -1 0 424.452 2.766 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O ZINC000016115098 558772507 /nfs/dbraw/zinc/77/25/07/558772507.db2.gz QVZGLSDJZJKLCS-BPGOPIFBSA-N -1 0 422.806 2.904 50 30 HFEARM COc1cc(/C=N/n2c([O-])nc3c4cc(Cl)ccc4[nH]c3c2=O)cc(OC)c1O ZINC000017056661 558813312 /nfs/dbraw/zinc/81/33/12/558813312.db2.gz OSKHOLZIYYYYOQ-ODCIPOBUSA-N -1 0 414.805 2.842 50 30 HFEARM Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000004755518 559051412 /nfs/dbraw/zinc/05/14/12/559051412.db2.gz IYJFYXFNBNETSC-BTZNOAQDSA-N -1 0 411.439 2.610 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000006659693 568457078 /nfs/dbraw/zinc/45/70/78/568457078.db2.gz SIAWFUYXQJVGAG-RRPDAFEBSA-N -1 0 404.300 2.508 50 30 HFEARM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)NC1=S ZINC000002995774 568598347 /nfs/dbraw/zinc/59/83/47/568598347.db2.gz SKFMOFOZVNGREO-LDADJPATSA-N -1 0 422.462 2.777 50 30 HFEARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)NCCS)c3=O)c2c1 ZINC000020331542 568599346 /nfs/dbraw/zinc/59/93/46/568599346.db2.gz WWBOIXVWEATMJL-UHFFFAOYSA-N -1 0 406.533 2.765 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2SCC(=O)N(C)C)n1 ZINC000006648656 569080968 /nfs/dbraw/zinc/08/09/68/569080968.db2.gz JTLNLWSVWPDPSI-AWEZNQCLSA-N -1 0 417.512 2.665 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000006659694 569083983 /nfs/dbraw/zinc/08/39/83/569083983.db2.gz SIAWFUYXQJVGAG-GERDJBSHSA-N -1 0 404.300 2.508 50 30 HFEARM O=C([O-])[C@H](NC(=O)Cc1ccc(/N=C/c2ccccc2O)cc1)[C@@H](O)c1ccccc1 ZINC000002105922 569283121 /nfs/dbraw/zinc/28/31/21/569283121.db2.gz JYZFIZWUQUAQIB-RVZOMNRZSA-N -1 0 418.449 2.988 50 30 biogenic HFEARM CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1cccs1 ZINC000252590357 569295020 /nfs/dbraw/zinc/29/50/20/569295020.db2.gz ARXRXCDIRUPXFH-AWEZNQCLSA-N -1 0 416.484 2.760 50 30 HFEARM CCOc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)C=Cc3ccc(N(C)C)cc3)c2=O)cc1 ZINC000008973781 571197473 /nfs/dbraw/zinc/19/74/73/571197473.db2.gz DTBFBVIJEQUQIV-VGOFMYFVSA-N -1 0 421.453 2.592 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1 ZINC000009534240 571267127 /nfs/dbraw/zinc/26/71/27/571267127.db2.gz OYISRHLOTUVIBZ-SJLPKXTDSA-N -1 0 413.499 2.934 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071280067 571290543 /nfs/dbraw/zinc/29/05/43/571290543.db2.gz AVVURYSOJHVMAS-MNPVBQOISA-N -1 0 420.256 2.506 50 30 HFEARM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C#N)c1C ZINC000008424749 132329998 /nfs/dbraw/zinc/32/99/98/132329998.db2.gz BOQWJHHOPXEXSG-UVTDQMKNSA-N -1 0 424.438 2.684 50 30 HFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)cc1 ZINC000008790395 523424433 /nfs/dbraw/zinc/42/44/33/523424433.db2.gz COWADODIPDZYBR-ISRVBRPNSA-N -1 0 423.421 2.766 50 30 biogenic HFEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)c1cncc(Br)c1 ZINC000042338951 527160574 /nfs/dbraw/zinc/16/05/74/527160574.db2.gz WMUIAHFPJMIYEO-UHFFFAOYSA-N -1 0 413.249 2.699 50 30 HFEARM O=[N+]([O-])c1cccc(/C=N\N=c2/sc3ccccc3n2CCCS(=O)(=O)[O-])c1 ZINC000015133545 527384786 /nfs/dbraw/zinc/38/47/86/527384786.db2.gz HEDOTVDDPGZFIU-AQHVKWFBSA-N -1 0 420.472 2.824 50 30 HFEARM CN(C)c1ccc(/C=N/N=C2/S[C@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000004140264 557519324 /nfs/dbraw/zinc/51/93/24/557519324.db2.gz IMDXISWNILORIK-YQNHELEFSA-N -1 0 412.471 2.771 50 30 HFEARM COc1ccc(Br)cc1CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000072305059 558757572 /nfs/dbraw/zinc/75/75/72/558757572.db2.gz KIKCWNAEQWTMQB-UHFFFAOYSA-N -1 0 423.288 2.518 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O ZINC000016115676 558772687 /nfs/dbraw/zinc/77/26/87/558772687.db2.gz FMMVOQOHIRLJRS-VXSOZLBZSA-N -1 0 422.806 2.904 50 30 HFEARM Cn1c([O-])c(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O ZINC000005377088 560574857 /nfs/dbraw/zinc/57/48/57/560574857.db2.gz OPSWZWIQARBCIW-OUKQBFOZSA-N -1 0 415.449 2.689 50 30 HFEARM O=C([O-])COc1ccccc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000018068972 560774546 /nfs/dbraw/zinc/77/45/46/560774546.db2.gz OALFCMWMFNZHKL-SRZZPIQSSA-N -1 0 420.454 2.970 50 30 HFEARM O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000102801196 560828671 /nfs/dbraw/zinc/82/86/71/560828671.db2.gz DCMUIOBAPQIHIU-IBOXJLQUSA-N -1 0 402.244 2.863 50 30 HFEARM CC(C)(O)C#Cc1ccc(C(=O)N[C@H](CSCc2ccccc2)C(=O)[O-])s1 ZINC000004697992 568964080 /nfs/dbraw/zinc/96/40/80/568964080.db2.gz BIBJWGYBMHEEHX-MRXNPFEDSA-N -1 0 403.525 2.987 50 30 HFEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2Cl)c1=O ZINC000001958900 569060009 /nfs/dbraw/zinc/06/00/09/569060009.db2.gz MDXNCSNPPGEQGN-XSFVSMFZSA-N -1 0 402.823 2.506 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)n1 ZINC000006606098 569071213 /nfs/dbraw/zinc/07/12/13/569071213.db2.gz SIRQHOSVVSJMOJ-AAEUAGOBSA-N -1 0 405.863 2.643 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000006658812 569083539 /nfs/dbraw/zinc/08/35/39/569083539.db2.gz KBOAHYCHBAZFKG-RRPDAFEBSA-N -1 0 404.300 2.508 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000006659980 569084042 /nfs/dbraw/zinc/08/40/42/569084042.db2.gz BLIARWDFBKRXQB-ONYLCFQQSA-N -1 0 404.300 2.508 50 30 HFEARM COc1ccc(CNC(=O)c2c([O-])c3ccccc3n(CCC#N)c2=O)cc1OC ZINC000170624785 569249592 /nfs/dbraw/zinc/24/95/92/569249592.db2.gz RGQIHOPXPCQLCW-UHFFFAOYSA-N -1 0 407.426 2.568 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071282756 569252451 /nfs/dbraw/zinc/25/24/51/569252451.db2.gz WYPKLOJSPNXGAZ-SCDDIDHTSA-N -1 0 420.256 2.506 50 30 HFEARM CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1 ZINC000253499374 569382081 /nfs/dbraw/zinc/38/20/81/569382081.db2.gz FRRZIPPXTFWZML-WQJBAKGXSA-N -1 0 402.487 2.850 50 30 biogenic HFEARM O=C(C=Cc1ccc2c(c1)OCO2)c1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000009329969 571248625 /nfs/dbraw/zinc/24/86/25/571248625.db2.gz FIROHXJZLNAKNH-LREOWRDNSA-N -1 0 412.785 2.510 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000061721859 527139284 /nfs/dbraw/zinc/13/92/84/527139284.db2.gz UHBSQKPYZKWDKK-UNUHRMFVSA-N -1 0 404.257 2.800 50 30 HFEARM O=C([O-])CCCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O ZINC000019913285 527579877 /nfs/dbraw/zinc/57/98/77/527579877.db2.gz LSEQAJREEBPKSM-UHFFFAOYSA-N -1 0 404.426 2.914 50 30 HFEARM NS(=O)(=O)c1ccc(N=NC(C(=O)c2ccccc2)=C([O-])c2ccccc2)cc1 ZINC000001085380 557176600 /nfs/dbraw/zinc/17/66/00/557176600.db2.gz GBTGVOGFOICYEL-UHFFFAOYSA-N -1 0 407.451 2.868 50 30 HFEARM COCCNC(=S)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000013682986 558854839 /nfs/dbraw/zinc/85/48/39/558854839.db2.gz UNDAWPASNRAYOG-UHFFFAOYSA-N -1 0 417.516 2.775 50 30 HFEARM CC(N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000095495864 559081429 /nfs/dbraw/zinc/08/14/29/559081429.db2.gz USNHAJQIPUMYKT-CQSZACIVSA-N -1 0 410.511 2.956 50 30 HFEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)n1 ZINC000100142966 559130439 /nfs/dbraw/zinc/13/04/39/559130439.db2.gz UTEUGHYEQFYZNN-UHFFFAOYSA-N -1 0 414.487 2.840 50 30 HFEARM O=C1c2ccccc2C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000100938322 559142102 /nfs/dbraw/zinc/14/21/02/559142102.db2.gz RSRYOPMZNGIMCB-UHFFFAOYSA-N -1 0 406.423 2.652 50 30 HFEARM COc1ccccc1/N=C1/S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000100290530 559193126 /nfs/dbraw/zinc/19/31/26/559193126.db2.gz KXOBECCUJDJIDX-UMIVRTMYSA-N -1 0 413.455 2.984 50 30 HFEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)NC1=S ZINC000002801866 568460164 /nfs/dbraw/zinc/46/01/64/568460164.db2.gz KWADRMZBJJCAIR-GZTJUZNOSA-N -1 0 409.467 2.605 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000030587718 568873095 /nfs/dbraw/zinc/87/30/95/568873095.db2.gz GKRBDLYVRANPLE-UHFFFAOYSA-N -1 0 424.457 2.865 50 30 HFEARM CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000299804245 568876878 /nfs/dbraw/zinc/87/68/78/568876878.db2.gz LIMGICFXHVUYQP-ZQIZKWKHSA-N -1 0 420.477 2.942 50 30 HFEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCCC(=O)[O-])ccc3C2=O)cc1 ZINC000004090936 568942259 /nfs/dbraw/zinc/94/22/59/568942259.db2.gz AMDIEDAVJFDOET-YBFXNURJSA-N -1 0 411.410 2.671 50 30 biogenic HFEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)C(=O)NC1=S ZINC000004711434 568963915 /nfs/dbraw/zinc/96/39/15/568963915.db2.gz SSCWIMLGLPYALZ-LFIBNONCSA-N -1 0 409.467 2.605 50 30 HFEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1 ZINC000001004094 569006269 /nfs/dbraw/zinc/00/62/69/569006269.db2.gz YWRLXZPIGNNJLG-ROUUACIJSA-N -1 0 406.504 2.879 50 30 HFEARM O=C([O-])CC/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000006337198 569044324 /nfs/dbraw/zinc/04/43/24/569044324.db2.gz ILOOZSCGFVXLLG-OBGWFSINSA-N -1 0 411.277 2.997 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000006658813 569083513 /nfs/dbraw/zinc/08/35/13/569083513.db2.gz KBOAHYCHBAZFKG-GERDJBSHSA-N -1 0 404.300 2.508 50 30 HFEARM CCOc1ccc(S(=O)(=O)[N-]c2nn(-c3ccc(C#N)cc3F)cc2C#N)cc1 ZINC000170617384 569248119 /nfs/dbraw/zinc/24/81/19/569248119.db2.gz CUBXJNJXUCGABM-UHFFFAOYSA-N -1 0 411.418 2.954 50 30 HFEARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000012445253 569401495 /nfs/dbraw/zinc/40/14/95/569401495.db2.gz RDSNULJLPNMBKR-OQLLNIDSSA-N -1 0 408.483 2.998 50 30 HFEARM CCOc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)C=Cc3ccc(OC)cc3)c2=O)cc1 ZINC000009332200 571248722 /nfs/dbraw/zinc/24/87/22/571248722.db2.gz AVIVZFGBZNJMEL-AWNIVKPZSA-N -1 0 408.410 2.535 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009363651 571251719 /nfs/dbraw/zinc/25/17/19/571251719.db2.gz NCVQBTBIWQKPCG-IBOXJLQUSA-N -1 0 416.773 2.755 50 30 HFEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)Oc2ccccc2C#N)c([N+](=O)[O-])c1 ZINC000045099656 524997313 /nfs/dbraw/zinc/99/73/13/524997313.db2.gz WMZFJBBHMDFAEB-NSHDSACASA-N -1 0 405.388 2.588 50 30 HFEARM Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040288125 526504652 /nfs/dbraw/zinc/50/46/52/526504652.db2.gz FDDSYYVXZMHBRT-OAQYLSRUSA-N -1 0 423.473 2.619 50 30 HFEARM NC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000048593618 526893283 /nfs/dbraw/zinc/89/32/83/526893283.db2.gz QXLIHPZRJMLMAN-UHFFFAOYSA-N -1 0 403.243 2.551 50 30 HFEARM O=C1N=C(N/N=C/c2ccc([N+](=O)[O-])cc2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000020073070 527044642 /nfs/dbraw/zinc/04/46/42/527044642.db2.gz QXEOMPHMIZTFRP-DUAZVESASA-N -1 0 413.371 2.803 50 30 HFEARM COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OCc1ccccc1 ZINC000005605313 557664983 /nfs/dbraw/zinc/66/49/83/557664983.db2.gz KTYKTOYUSLOGIA-RYFGYPJOSA-N -1 0 413.455 2.670 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019880380 558300756 /nfs/dbraw/zinc/30/07/56/558300756.db2.gz DOTKSMNGYIZNKK-LJQANCHMSA-N -1 0 409.394 2.858 50 30 HFEARM CC(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000095495915 559081416 /nfs/dbraw/zinc/08/14/16/559081416.db2.gz USNHAJQIPUMYKT-AWEZNQCLSA-N -1 0 410.511 2.956 50 30 HFEARM COc1ccccc1/N=C1/S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000100290526 559192971 /nfs/dbraw/zinc/19/29/71/559192971.db2.gz KXOBECCUJDJIDX-JDAKFOBDSA-N -1 0 413.455 2.984 50 30 HFEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000101355586 560792403 /nfs/dbraw/zinc/79/24/03/560792403.db2.gz AKRUUSHJIDTJEQ-YBEGLDIGSA-N -1 0 402.359 2.884 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 ZINC000007183050 568473804 /nfs/dbraw/zinc/47/38/04/568473804.db2.gz QWARFQQXXCBCLB-AWEZNQCLSA-N -1 0 414.443 2.993 50 30 HFEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000014011150 569001159 /nfs/dbraw/zinc/00/11/59/569001159.db2.gz KCZFHOSDVYYFEH-AQTBWJFISA-N -1 0 420.421 2.772 50 30 HFEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001792723 569053207 /nfs/dbraw/zinc/05/32/07/569053207.db2.gz FJXRSTVRIXBMID-UHFFFAOYSA-N -1 0 420.447 2.840 50 30 HFEARM CSc1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[n-]c(=O)c1C#N ZINC000006648872 569081262 /nfs/dbraw/zinc/08/12/62/569081262.db2.gz GIQKFWNRBXDQFU-UHFFFAOYSA-N -1 0 409.448 2.922 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000006659978 569084081 /nfs/dbraw/zinc/08/40/81/569084081.db2.gz BLIARWDFBKRXQB-RRPDAFEBSA-N -1 0 404.300 2.508 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2c(Br)cccc2C#N)C[C@H]1C(=O)[O-] ZINC000169725842 569147826 /nfs/dbraw/zinc/14/78/26/569147826.db2.gz DMOBSIYMEOTITI-ZDUSSCGKSA-N -1 0 410.268 2.831 50 30 HFEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000017193828 569276430 /nfs/dbraw/zinc/27/64/30/569276430.db2.gz DKWPBXUFSWFGAN-LFIBNONCSA-N -1 0 410.426 2.678 50 30 HFEARM COc1ccc(/C=N/n2c([O-])nc3c4cc(OC)c(OC)cc4[nH]c3c2=O)c(OC)c1 ZINC000009088685 571220030 /nfs/dbraw/zinc/22/00/30/571220030.db2.gz YZYVJKPIHFFQFZ-LSHDLFTRSA-N -1 0 424.413 2.500 50 30 HFEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cnc3ccc(F)cc3c2O)cc1 ZINC000044922174 518477364 /nfs/dbraw/zinc/47/73/64/518477364.db2.gz NUJFUZVWQMCETR-UHFFFAOYSA-N -1 0 403.391 2.585 50 30 HFEARM CC(C)CC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000033010371 519607140 /nfs/dbraw/zinc/60/71/40/519607140.db2.gz BEVILCPHWXNVJC-UHFFFAOYSA-N -1 0 409.490 2.953 50 30 HFEARM Cc1cc([O-])c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020591118 525313483 /nfs/dbraw/zinc/31/34/83/525313483.db2.gz CJDHEWSAENJCNJ-MOSHPQCFSA-N -1 0 412.461 2.566 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008856809 557812152 /nfs/dbraw/zinc/81/21/52/557812152.db2.gz ZBYUHTUIQSPBPU-MRXNPFEDSA-N -1 0 416.773 2.911 50 30 HFEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000004704511 558913648 /nfs/dbraw/zinc/91/36/48/558913648.db2.gz NZKQRWWNGGKTQG-ATVHPVEESA-N -1 0 408.410 2.935 50 30 HFEARM Cc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)cc2)cc1 ZINC000004802357 559067517 /nfs/dbraw/zinc/06/75/17/559067517.db2.gz MCYMFXPNXVBQNG-BTZNOAQDSA-N -1 0 411.439 2.610 50 30 HFEARM COc1ccc(Cc2nnc(NN=Cc3ccc(N(C)C)cc3)[n-]c2=O)cc1OC ZINC000018213141 560784813 /nfs/dbraw/zinc/78/48/13/560784813.db2.gz ISHRDMBEQOQSON-LPYMAVHISA-N -1 0 408.462 2.697 50 30 HFEARM O=S(=O)([N-]c1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccs1 ZINC000013096192 560793935 /nfs/dbraw/zinc/79/39/35/560793935.db2.gz DRQDOPXKOGNDEA-UHFFFAOYSA-N -1 0 413.546 2.800 50 30 HFEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930149 560835902 /nfs/dbraw/zinc/83/59/02/560835902.db2.gz RCLAQHSJBJSSQH-SXWSKBOKSA-N -1 0 412.383 2.974 50 30 HFEARM O=C(Cc1nc2ccc(C(=O)N3CCOCC3)cc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000020177028 568592586 /nfs/dbraw/zinc/59/25/86/568592586.db2.gz DSRXNIUUCLOSKE-PDGQHHTCSA-N -1 0 411.845 2.943 50 30 HFEARM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccccc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000020486106 568613211 /nfs/dbraw/zinc/61/32/11/568613211.db2.gz DGUDHCCCKBBBAJ-UHFFFAOYSA-N -1 0 419.444 2.561 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000006659670 569083901 /nfs/dbraw/zinc/08/39/01/569083901.db2.gz YKYANFPRXLAOPT-XRIVAGQSSA-N -1 0 404.300 2.508 50 30 HFEARM COc1ccc2[nH]c3c(nc([O-])n(N=Cc4cc(OC)c(OC)cc4OC)c3=O)c2c1 ZINC000253532929 569382628 /nfs/dbraw/zinc/38/26/28/569382628.db2.gz BOKYIEXIVPVQPW-UHFFFAOYSA-N -1 0 424.413 2.500 50 30 HFEARM COc1ccc(-c2nc(NCc3ccc(Cn4cncn4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130031 571182029 /nfs/dbraw/zinc/18/20/29/571182029.db2.gz SQCWXAOXUTXQMG-UHFFFAOYSA-N -1 0 413.441 2.981 50 30 HFEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1 ZINC000001004095 518772470 /nfs/dbraw/zinc/77/24/70/518772470.db2.gz YWRLXZPIGNNJLG-MSOLQXFVSA-N -1 0 406.504 2.879 50 30 HFEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2[O-])nc(NCc2ccccc2)[nH]1 ZINC000036020367 522332152 /nfs/dbraw/zinc/33/21/52/522332152.db2.gz OHQGMWRHKLDOPI-CIAFOILYSA-N -1 0 408.422 2.610 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)Nc3ccnn3C(C)C)[n-]c(=O)c2C#N)cc1 ZINC000032789167 523224173 /nfs/dbraw/zinc/22/41/73/523224173.db2.gz PYWPMGCCJWLQJC-UHFFFAOYSA-N -1 0 424.486 2.825 50 30 HFEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000054425284 525986653 /nfs/dbraw/zinc/98/66/53/525986653.db2.gz DZAIKIBEODULAG-UHFFFAOYSA-N -1 0 405.657 2.793 50 30 HFEARM O=C([O-])Cc1sc(NN=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc1O ZINC000008671124 557799501 /nfs/dbraw/zinc/79/95/01/557799501.db2.gz PFSZAHLIDIQZSD-BPGOPIFBSA-N -1 0 422.806 2.904 50 30 HFEARM O=C1N/C(=N/N=C/c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000003091062 558748058 /nfs/dbraw/zinc/74/80/58/558748058.db2.gz RJIMZKSEDFDDJU-UCSNGJDLSA-N -1 0 413.371 2.803 50 30 HFEARM Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3[O-])S2)cc1 ZINC000015967945 558764341 /nfs/dbraw/zinc/76/43/41/558764341.db2.gz OGNYLYNGRCVYBF-DHDCSXOGSA-N -1 0 419.440 2.558 50 30 HFEARM Cc1cnn(CCC(=O)[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1 ZINC000078876001 560540494 /nfs/dbraw/zinc/54/04/94/560540494.db2.gz UXWQQBNGERXQRU-UHFFFAOYSA-N -1 0 417.241 2.598 50 30 HFEARM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000017861248 560729770 /nfs/dbraw/zinc/72/97/70/560729770.db2.gz YDUSZVVGYGBKDS-LJQANCHMSA-N -1 0 411.410 2.844 50 30 biogenic HFEARM C=CCn1c2ccccc2c([O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)c1=O ZINC000102621925 560818315 /nfs/dbraw/zinc/81/83/15/560818315.db2.gz VPTJIHPOZUYBPD-UHFFFAOYSA-N -1 0 408.454 2.883 50 30 biogenic HFEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102800047 560828358 /nfs/dbraw/zinc/82/83/58/560828358.db2.gz IXAIJEQJFICOHR-SXWSKBOKSA-N -1 0 412.383 2.974 50 30 HFEARM CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000299804244 568876964 /nfs/dbraw/zinc/87/69/64/568876964.db2.gz LIMGICFXHVUYQP-SDXPXOBOSA-N -1 0 420.477 2.942 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(OCC)c(OCC)c2)C1=O ZINC000015008712 569004252 /nfs/dbraw/zinc/00/42/52/569004252.db2.gz RSGGXPWXUHSQQG-XYOKQWHBSA-N -1 0 423.263 2.894 50 30 HFEARM COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000006786467 569121329 /nfs/dbraw/zinc/12/13/29/569121329.db2.gz KGVVOZSEQGROEE-HQMFNGAOSA-N -1 0 411.410 2.687 50 30 HFEARM CCOC(=O)c1sc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)nc1C ZINC000008767603 571115999 /nfs/dbraw/zinc/11/59/99/571115999.db2.gz AYVBGSAQLCGSCM-UHFFFAOYSA-N -1 0 403.869 2.996 50 30 HFEARM COc1ccc(-c2nc(NCc3cccnc3N3CCOCC3)[n-]c(=O)c2C#N)cc1 ZINC000040130064 571182009 /nfs/dbraw/zinc/18/20/09/571182009.db2.gz RNJRYMKTKSAGSU-UHFFFAOYSA-N -1 0 418.457 2.573 50 30 HFEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036356829 518604345 /nfs/dbraw/zinc/60/43/45/518604345.db2.gz QDPWZACGDYUIOP-LJQANCHMSA-N -1 0 405.882 2.699 50 30 HFEARM CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040286208 518811118 /nfs/dbraw/zinc/81/11/18/518811118.db2.gz WRJQNINALACWEF-GOSISDBHSA-N -1 0 414.462 2.749 50 30 HFEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[n-]2)cc1OC ZINC000034766210 519009729 /nfs/dbraw/zinc/00/97/29/519009729.db2.gz RANDMWAJBKJWBS-UHFFFAOYSA-N -1 0 400.479 2.913 50 30 HFEARM CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008994818 519836632 /nfs/dbraw/zinc/83/66/32/519836632.db2.gz BWXIQQXZEJGNRO-SFJAUFLASA-N -1 0 424.544 2.666 50 30 HFEARM CNS(=O)(=O)c1cccc(C(=O)[N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000078517673 522299770 /nfs/dbraw/zinc/29/97/70/522299770.db2.gz DECPAEDYURIMNV-UHFFFAOYSA-N -1 0 424.544 2.894 50 30 HFEARM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)cc1OC ZINC000022934488 523422616 /nfs/dbraw/zinc/42/26/16/523422616.db2.gz HKXDBSKECOKVGW-BKUYFWCQSA-N -1 0 410.470 2.773 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(C(F)(F)F)cc1 ZINC000071328979 527139170 /nfs/dbraw/zinc/13/91/70/527139170.db2.gz FFSLSCAMTFUBPC-QCXKMSLLSA-N -1 0 403.364 2.512 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)NC1=O ZINC000033499092 527632051 /nfs/dbraw/zinc/63/20/51/527632051.db2.gz YIOVARZNHPSYCZ-VXSOZLBZSA-N -1 0 422.806 2.904 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019880377 558300839 /nfs/dbraw/zinc/30/08/39/558300839.db2.gz DOTKSMNGYIZNKK-IBGZPJMESA-N -1 0 409.394 2.858 50 30 HFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000060043096 558940525 /nfs/dbraw/zinc/94/05/25/558940525.db2.gz AJVZRVYYPVWVJT-UHFFFAOYSA-N -1 0 400.416 2.997 50 30 HFEARM COc1c2c(cc(CCN(C)C(=S)NCCc3ccccc3)c1/C=N/[O-])OCO2 ZINC000100765424 559265065 /nfs/dbraw/zinc/26/50/65/559265065.db2.gz JZCMZHHYMOUSSK-YDZHTSKRSA-N -1 0 415.515 2.824 50 30 biogenic HFEARM COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000017918626 560730575 /nfs/dbraw/zinc/73/05/75/560730575.db2.gz YDUSZVVGYGBKDS-IBGZPJMESA-N -1 0 411.410 2.844 50 30 biogenic HFEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803406 560826485 /nfs/dbraw/zinc/82/64/85/560826485.db2.gz DCMOGPZVCGUTCT-GROYHEBESA-N -1 0 408.366 2.989 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2C#N)C[C@H]1C(=O)[O-] ZINC000169725872 569147780 /nfs/dbraw/zinc/14/77/80/569147780.db2.gz NEAFKSWNKVOOBK-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])sc2c1CCN(C)C2 ZINC000002309004 569372753 /nfs/dbraw/zinc/37/27/53/569372753.db2.gz GWSVIZDMZUENNI-UFWORHAWSA-N -1 0 405.432 2.896 50 30 HFEARM COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)c1 ZINC000013423890 569413950 /nfs/dbraw/zinc/41/39/50/569413950.db2.gz FQQOHIAVKAHSBS-BLRPHQBRSA-N -1 0 413.455 2.984 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000000682036 518839266 /nfs/dbraw/zinc/83/92/66/518839266.db2.gz NFQKVQHZKLUCOB-UYRXBGFRSA-N -1 0 419.437 2.660 50 30 HFEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OCCOC)c(C)c1 ZINC000032831064 518942693 /nfs/dbraw/zinc/94/26/93/518942693.db2.gz BIRFUVKPIRRBSN-UHFFFAOYSA-N -1 0 404.488 2.737 50 30 HFEARM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CCO)CC2)C1=O ZINC000022468262 521448594 /nfs/dbraw/zinc/44/85/94/521448594.db2.gz GPPWANJPRPPEQS-JCMHNJIXSA-N -1 0 424.497 2.517 50 30 HFEARM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c1 ZINC000022934486 524800767 /nfs/dbraw/zinc/80/07/67/524800767.db2.gz LNDYAHOSWANSGS-BKUYFWCQSA-N -1 0 410.470 2.773 50 30 HFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccccc1Cl ZINC000022468239 527121845 /nfs/dbraw/zinc/12/18/45/527121845.db2.gz HGCKLTWKRCZSJM-MOSHPQCFSA-N -1 0 414.889 2.772 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O ZINC000004755819 557593718 /nfs/dbraw/zinc/59/37/18/557593718.db2.gz ZZVSDHWNUJUNNN-PPAWOMOGSA-N -1 0 401.419 2.801 50 30 HFEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2O)cc(OC)c1OC ZINC000005795171 557674908 /nfs/dbraw/zinc/67/49/08/557674908.db2.gz IJGIDLCNRUTABR-DJKKODMXSA-N -1 0 402.432 2.927 50 30 HFEARM O=C([O-])Cc1sc(NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc1O ZINC000006974394 557731720 /nfs/dbraw/zinc/73/17/20/557731720.db2.gz QVZGLSDJZJKLCS-VXSOZLBZSA-N -1 0 422.806 2.904 50 30 HFEARM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013595959 558547091 /nfs/dbraw/zinc/54/70/91/558547091.db2.gz VXUPDKUIKQQPNB-INIZCTEOSA-N -1 0 416.773 2.911 50 30 HFEARM CN=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000102437494 559150401 /nfs/dbraw/zinc/15/04/01/559150401.db2.gz ZBKYBZIQQUOCHA-HNNXBMFYSA-N -1 0 401.419 2.796 50 30 HFEARM COc1cc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc(OC)c1OC ZINC000018090448 560774922 /nfs/dbraw/zinc/77/49/22/560774922.db2.gz ZIJMTOQQDIDDGM-AUEPDCJTSA-N -1 0 424.482 2.868 50 30 HFEARM O=S(=O)([N-]c1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cccs1 ZINC000013041664 560792067 /nfs/dbraw/zinc/79/20/67/560792067.db2.gz ABADEPKXGLKFGT-UHFFFAOYSA-N -1 0 413.546 2.800 50 30 HFEARM CS(=O)(=O)[N-]c1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 ZINC000095482908 568634615 /nfs/dbraw/zinc/63/46/15/568634615.db2.gz DFSRGXMMWRQIPP-CVEARBPZSA-N -1 0 403.895 2.608 50 30 HFEARM COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000253470868 569381077 /nfs/dbraw/zinc/38/10/77/569381077.db2.gz HHQKQIILCZURCR-CQSZACIVSA-N -1 0 410.378 2.962 50 30 HFEARM Cc1cc(OC[C@@H]2CCCO2)ccc1S(=O)(=O)[N-]c1nc2n(c1C#N)CCS2 ZINC000328593968 569415590 /nfs/dbraw/zinc/41/55/90/569415590.db2.gz FDJFDSONAIGVNE-AWEZNQCLSA-N -1 0 420.516 2.528 50 30 HFEARM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])ccc1O ZINC000027551547 522953456 /nfs/dbraw/zinc/95/34/56/522953456.db2.gz ZMKAQRAFCJKJGF-IBGZPJMESA-N -1 0 411.410 2.762 50 30 HFEARM CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccccc2OCC(=O)[O-])cc1 ZINC000006876135 557727891 /nfs/dbraw/zinc/72/78/91/557727891.db2.gz NIDBBFMWVLWUJE-RGVLZGJSSA-N -1 0 413.459 2.674 50 30 HFEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000019794365 558283672 /nfs/dbraw/zinc/28/36/72/558283672.db2.gz BYSHIWRGQIKOMN-IBGZPJMESA-N -1 0 411.410 2.757 50 30 HFEARM CCN(CC)S(=O)(=O)c1ccc2c(c1)c([O-])c(C#N)c(=O)n2Cc1ccccc1 ZINC000103622055 560843503 /nfs/dbraw/zinc/84/35/03/560843503.db2.gz JSEWEQGRVCBKKR-GOSISDBHSA-N -1 0 411.483 2.586 50 30 HFEARM CCN(CC)S(=O)(=O)c1ccc2c(c1)c([O-])c(C#N)c(=O)n2Cc1ccccc1 ZINC000103622049 560843522 /nfs/dbraw/zinc/84/35/22/560843522.db2.gz JSEWEQGRVCBKKR-SFHVURJKSA-N -1 0 411.483 2.586 50 30 HFEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)[C@@H](C)OC[C@@H]1CCCO1 ZINC000095377649 568603328 /nfs/dbraw/zinc/60/33/28/568603328.db2.gz TZOSWMCSMAGZJQ-YPMHNXCESA-N -1 0 406.298 2.987 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000015008706 568736115 /nfs/dbraw/zinc/73/61/15/568736115.db2.gz NFQKVQHZKLUCOB-CPNJWEJPSA-N -1 0 419.437 2.660 50 30 HFEARM COc1cc(OC)nc(Oc2ccc(C(=O)[N-]S(=O)(=O)C(C)C)c(Cl)c2)n1 ZINC000096564083 568760632 /nfs/dbraw/zinc/76/06/32/568760632.db2.gz HZRAKJGQUPZUGW-UHFFFAOYSA-N -1 0 415.855 2.982 50 30 HFEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1 ZINC000001004093 569006251 /nfs/dbraw/zinc/00/62/51/569006251.db2.gz YWRLXZPIGNNJLG-QZTJIDSGSA-N -1 0 406.504 2.879 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000006659692 569083933 /nfs/dbraw/zinc/08/39/33/569083933.db2.gz SIAWFUYXQJVGAG-ZHCQSXIZSA-N -1 0 404.300 2.508 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C#N)C[C@H]1C(=O)[O-] ZINC000169725879 569147790 /nfs/dbraw/zinc/14/77/90/569147790.db2.gz AYXUJHZCIISXME-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM O=S(=O)([N-]c1nccs1)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 ZINC000009763030 571284811 /nfs/dbraw/zinc/28/48/11/571284811.db2.gz OFZQRJRUVYLCCY-AWQFTUOYSA-N -1 0 400.445 2.678 50 30 HFEARM O=C([O-])c1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004737377 132286313 /nfs/dbraw/zinc/28/63/13/132286313.db2.gz VTZDXOVZMQPFAB-PXLXIMEGSA-N -1 0 409.494 2.996 50 30 HFEARM Cc1cc([O-])c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 ZINC000020589939 525313533 /nfs/dbraw/zinc/31/35/33/525313533.db2.gz JMIKPDFVWJEHSK-MOSHPQCFSA-N -1 0 412.461 2.566 50 30 HFEARM O=C([O-])CC1(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)CCCCC1 ZINC000024150774 527568580 /nfs/dbraw/zinc/56/85/80/527568580.db2.gz JOGFITZEUMSTQO-UHFFFAOYSA-N -1 0 421.519 2.911 50 30 HFEARM Cc1ccc(-c2ccc(C=NNc3nc(O)c(CC(=O)[O-])s3)o2)c([N+](=O)[O-])c1 ZINC000006797604 557721752 /nfs/dbraw/zinc/72/17/52/557721752.db2.gz BTUHLHJLZWNEGL-PVJNQWLSSA-N -1 0 402.388 2.559 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008856810 557812182 /nfs/dbraw/zinc/81/21/82/557812182.db2.gz ZBYUHTUIQSPBPU-INIZCTEOSA-N -1 0 416.773 2.911 50 30 HFEARM COc1ccc(C([O-])=Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=O)c(OC)c1 ZINC000020156440 558342183 /nfs/dbraw/zinc/34/21/83/558342183.db2.gz REVZYQFRTWLSOG-MDWZMJQESA-N -1 0 414.330 2.651 50 30 HFEARM Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1S(C)(=O)=O ZINC000058404682 558924348 /nfs/dbraw/zinc/92/43/48/558924348.db2.gz MTSYMPVCVBQOKB-UHFFFAOYSA-N -1 0 405.856 2.885 50 30 HFEARM C[C@@H](O/N=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[O-] ZINC000104208966 559159155 /nfs/dbraw/zinc/15/91/55/559159155.db2.gz QVUKDFLCLHHSTK-JIKATOQNSA-N -1 0 402.275 2.634 50 30 HFEARM CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)cc1F ZINC000095995699 568678942 /nfs/dbraw/zinc/67/89/42/568678942.db2.gz SROKJCSYQVBGPN-UHFFFAOYSA-N -1 0 417.871 2.913 50 30 HFEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2C(N)=O)nc1-c1ccccc1 ZINC000002871635 568813775 /nfs/dbraw/zinc/81/37/75/568813775.db2.gz VBDHULZAFAAZOO-UHFFFAOYSA-N -1 0 405.439 2.551 50 30 HFEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)C(=O)NC1=S ZINC000001175791 569006451 /nfs/dbraw/zinc/00/64/51/569006451.db2.gz VDCNCTHGQGLQEU-GZTJUZNOSA-N -1 0 423.494 2.913 50 30 HFEARM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000006239325 569034374 /nfs/dbraw/zinc/03/43/74/569034374.db2.gz KGVVOZSEQGROEE-LAFOYAEKSA-N -1 0 411.410 2.687 50 30 HFEARM CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[n-]c1=O ZINC000006648866 569081286 /nfs/dbraw/zinc/08/12/86/569081286.db2.gz KGCHJUNLDQERCG-UHFFFAOYSA-N -1 0 410.407 2.505 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000006658814 569083531 /nfs/dbraw/zinc/08/35/31/569083531.db2.gz KBOAHYCHBAZFKG-ONYLCFQQSA-N -1 0 404.300 2.508 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)c(Br)c2)C[C@H]1C(=O)[O-] ZINC000169725789 569147815 /nfs/dbraw/zinc/14/78/15/569147815.db2.gz RXXMTEDPLMEESI-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM CC(=NN=C1NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1cccs1 ZINC000252604163 569297393 /nfs/dbraw/zinc/29/73/93/569297393.db2.gz FXOKCLNOKBILFU-AWEZNQCLSA-N -1 0 416.484 2.787 50 30 HFEARM COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000253470866 569380984 /nfs/dbraw/zinc/38/09/84/569380984.db2.gz HHQKQIILCZURCR-AWEZNQCLSA-N -1 0 410.378 2.962 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1 ZINC000009534243 571267119 /nfs/dbraw/zinc/26/71/19/571267119.db2.gz OYISRHLOTUVIBZ-WMZOPIPTSA-N -1 0 413.499 2.934 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)[n-]c(=O)c2C#N)cc1 ZINC000032882973 523225026 /nfs/dbraw/zinc/22/50/26/523225026.db2.gz WKIVHVRCFFVUHC-UHFFFAOYSA-N -1 0 417.450 2.920 50 30 HFEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102515335 526950886 /nfs/dbraw/zinc/95/08/86/526950886.db2.gz RVEVKOLYTIQQKW-NHFXJNLRSA-N -1 0 410.445 2.580 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(C(F)(F)F)cc1 ZINC000071328978 527181836 /nfs/dbraw/zinc/18/18/36/527181836.db2.gz FFSLSCAMTFUBPC-QHBIDGPYSA-N -1 0 403.364 2.512 50 30 HFEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cccc(Br)c2)c1=O ZINC000096515538 558962914 /nfs/dbraw/zinc/96/29/14/558962914.db2.gz ATANJVVWGMLAMG-XSFVSMFZSA-N -1 0 402.277 2.707 50 30 HFEARM Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)c2)cc1 ZINC000004756014 559051495 /nfs/dbraw/zinc/05/14/95/559051495.db2.gz XNJQMFKKNPLDRA-BTZNOAQDSA-N -1 0 411.439 2.610 50 30 HFEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)nn1 ZINC000100685978 559256272 /nfs/dbraw/zinc/25/62/72/559256272.db2.gz YTCSBNSUFVRNLM-XDHOZWIPSA-N -1 0 413.415 2.945 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2Br)C[C@H]1C(=O)[O-] ZINC000095080814 568595178 /nfs/dbraw/zinc/59/51/78/568595178.db2.gz HRCNLBZMLGFFEI-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000000849135 568710778 /nfs/dbraw/zinc/71/07/78/568710778.db2.gz KXOBECCUJDJIDX-BLRPHQBRSA-N -1 0 413.455 2.984 50 30 HFEARM COc1ccc(Br)cc1CCC(=O)N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC000225681891 568778911 /nfs/dbraw/zinc/77/89/11/568778911.db2.gz DYHOUBKCVSAZNF-UHFFFAOYSA-N -1 0 416.275 2.535 50 30 HFEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000006279752 569037077 /nfs/dbraw/zinc/03/70/77/569037077.db2.gz INDBOSLUFVGLEK-LFVOPCPISA-N -1 0 411.410 2.600 50 30 HFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ccco3)C1=O)O2 ZINC000253410422 569366589 /nfs/dbraw/zinc/36/65/89/569366589.db2.gz NIHSZYUYOHYXBI-LJJIPZOBSA-N -1 0 423.421 2.951 50 30 biogenic HFEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc2c(c1C(F)(F)F)CCCCCC2 ZINC000008382621 569389711 /nfs/dbraw/zinc/38/97/11/569389711.db2.gz JPXGIFSISOWEFP-UHFFFAOYSA-N -1 0 401.410 2.924 50 30 HFEARM NS(=O)(=O)c1cc(NC(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)ccc1[O-] ZINC000328590527 569415076 /nfs/dbraw/zinc/41/50/76/569415076.db2.gz IJMQUXXBQAEKGN-UHFFFAOYSA-N -1 0 422.850 2.964 50 30 HFEARM CCOc1ccc(/C=N/n2c([O-])nc3c4cc(OC)ccc4[nH]c3c2=O)cc1OC ZINC000008768007 571116018 /nfs/dbraw/zinc/11/60/18/571116018.db2.gz KVBDRRHUYJCCFD-SSDVNMTOSA-N -1 0 408.414 2.882 50 30 HFEARM CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008997117 571209199 /nfs/dbraw/zinc/20/91/99/571209199.db2.gz BWXIQQXZEJGNRO-HCKAZOGZSA-N -1 0 424.544 2.666 50 30 HFEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O ZINC000009934455 571290961 /nfs/dbraw/zinc/29/09/61/571290961.db2.gz RTINBWMWDAESMX-GZTJUZNOSA-N -1 0 424.478 2.969 50 30 HFEARM CC(=NN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000055455842 518458762 /nfs/dbraw/zinc/45/87/62/518458762.db2.gz XOLPHTYXQYRBBC-LSHDLFTRSA-N -1 0 411.409 2.850 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)NCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000031610562 523224568 /nfs/dbraw/zinc/22/45/68/523224568.db2.gz CIEVLOMBBMXJQI-UHFFFAOYSA-N -1 0 406.467 2.726 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3ccco3)[n-]c(=O)c2C#N)cc1 ZINC000032882998 523224792 /nfs/dbraw/zinc/22/47/92/523224792.db2.gz BFJUXAGOGRZQOS-GFCCVEGCSA-N -1 0 410.455 2.880 50 30 HFEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000027551500 524891048 /nfs/dbraw/zinc/89/10/48/524891048.db2.gz NXAJDDWHVXLVGC-LJQANCHMSA-N -1 0 411.410 2.757 50 30 HFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000022807681 527122226 /nfs/dbraw/zinc/12/22/26/527122226.db2.gz KGBSPUIQIAEBOS-HMAPJEAMSA-N -1 0 420.465 2.865 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O ZINC000004756080 557594165 /nfs/dbraw/zinc/59/41/65/557594165.db2.gz OVPHOUFYRMRBKE-CTJICSLTSA-N -1 0 401.419 2.801 50 30 HFEARM CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)o2)cc1 ZINC000006498007 557705431 /nfs/dbraw/zinc/70/54/31/557705431.db2.gz DBWBGMDXNDZQEI-IXJMWADBSA-N -1 0 415.427 2.520 50 30 HFEARM Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)o2)c([N+](=O)[O-])c1 ZINC000016115038 558772390 /nfs/dbraw/zinc/77/23/90/558772390.db2.gz BTUHLHJLZWNEGL-GHIJENOOSA-N -1 0 402.388 2.559 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O ZINC000017968382 558828908 /nfs/dbraw/zinc/82/89/08/558828908.db2.gz FMMVOQOHIRLJRS-BPGOPIFBSA-N -1 0 422.806 2.904 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000061721858 560538027 /nfs/dbraw/zinc/53/80/27/560538027.db2.gz UHBSQKPYZKWDKK-IZBZYRJBSA-N -1 0 404.257 2.800 50 30 HFEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1 ZINC000101355582 560792358 /nfs/dbraw/zinc/79/23/58/560792358.db2.gz TVVITFLEZPTQPR-YBEGLDIGSA-N -1 0 402.359 2.884 50 30 HFEARM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C#N)c1C ZINC000101510593 560796664 /nfs/dbraw/zinc/79/66/64/560796664.db2.gz BOQWJHHOPXEXSG-GXDHUFHOSA-N -1 0 424.438 2.684 50 30 HFEARM COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000012348595 568495514 /nfs/dbraw/zinc/49/55/14/568495514.db2.gz NEWNVWSAHCOGOL-ZDUSSCGKSA-N -1 0 400.391 2.938 50 30 HFEARM COc1cc(C=Nc2ccc(O)cc2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000018128455 569047206 /nfs/dbraw/zinc/04/72/06/569047206.db2.gz XKZHTSIJARHMQG-HSGPEQJXSA-N -1 0 400.412 2.799 50 30 HFEARM NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000252461429 569286815 /nfs/dbraw/zinc/28/68/15/569286815.db2.gz MHXUJBOIFNPAKK-UHFFFAOYSA-N -1 0 419.466 2.553 50 30 HFEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[n-]2)cc1 ZINC000034764285 518708755 /nfs/dbraw/zinc/70/87/55/518708755.db2.gz RHAKQVRFOUHTQL-UHFFFAOYSA-N -1 0 405.458 2.843 50 30 HFEARM CNS(=O)(=O)c1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc(C)c1C ZINC000040129661 522255875 /nfs/dbraw/zinc/25/58/75/522255875.db2.gz DPVMCIRFSIZPGW-UHFFFAOYSA-N -1 0 416.908 2.558 50 30 HFEARM COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])ccc1O ZINC000027551551 522919988 /nfs/dbraw/zinc/91/99/88/522919988.db2.gz ZMKAQRAFCJKJGF-LJQANCHMSA-N -1 0 411.410 2.762 50 30 HFEARM C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)[S-] ZINC000022057440 525513575 /nfs/dbraw/zinc/51/35/75/525513575.db2.gz GLAJUXBOZSWZMM-IDIDPBNYSA-N -1 0 412.498 2.739 50 30 in-vitro HFEARM Cc1c(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001032957 557148207 /nfs/dbraw/zinc/14/82/07/557148207.db2.gz HMSLLBOGVWHAAM-UHFFFAOYSA-N -1 0 400.460 2.508 50 30 HFEARM COC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])ccc1N1CCOCC1 ZINC000098086853 559065103 /nfs/dbraw/zinc/06/51/03/559065103.db2.gz WZGSPOCQZLMJOM-CIAFOILYSA-N -1 0 415.402 2.683 50 30 HFEARM Cc1ccc(-c2nc(C#N)c(N=NC3c4ccccc4N(CC(=O)[O-])C3=O)o2)cc1 ZINC000004837005 559165926 /nfs/dbraw/zinc/16/59/26/559165926.db2.gz HPKQRPNAPSLBOU-MOHJPFBDSA-N -1 0 401.382 2.769 50 30 HFEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3C)c2C)C(=O)NC1=S ZINC000002805904 568459948 /nfs/dbraw/zinc/45/99/48/568459948.db2.gz DEQFMGFATMIMGI-GZTJUZNOSA-N -1 0 423.494 2.913 50 30 HFEARM C/C(=N\c1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101224 568596125 /nfs/dbraw/zinc/59/61/25/568596125.db2.gz GBWYASJWRHAEDB-FBCYGCLPSA-N -1 0 412.258 2.590 50 30 HFEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)[C@@H](C)OC[C@H]1CCCO1 ZINC000095377651 568603301 /nfs/dbraw/zinc/60/33/01/568603301.db2.gz TZOSWMCSMAGZJQ-DGCLKSJQSA-N -1 0 406.298 2.987 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)NCc3cccs3)[n-]c(=O)c2C#N)cc1 ZINC000030587782 568872826 /nfs/dbraw/zinc/87/28/26/568872826.db2.gz LHVGOEUDLPBLJY-UHFFFAOYSA-N -1 0 412.496 2.787 50 30 HFEARM O=C([N-]S(=O)(=O)c1cccnc1)c1cc(I)ccc1F ZINC000084425190 568949110 /nfs/dbraw/zinc/94/91/10/568949110.db2.gz WJZXGWNOQNEEIG-UHFFFAOYSA-N -1 0 406.176 2.519 50 30 HFEARM CS(=O)(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000089492996 569061165 /nfs/dbraw/zinc/06/11/65/569061165.db2.gz YEFFDSZHHRIHBG-UHFFFAOYSA-N -1 0 404.391 2.781 50 30 HFEARM CC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)[O-] ZINC000006659060 569083617 /nfs/dbraw/zinc/08/36/17/569083617.db2.gz QSKCVGHRNXVEJM-VUZIPCMWSA-N -1 0 401.440 2.969 50 30 HFEARM CC(C)[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)[O-] ZINC000006659536 569083715 /nfs/dbraw/zinc/08/37/15/569083715.db2.gz QSKCVGHRNXVEJM-YZIPPPLESA-N -1 0 401.440 2.969 50 30 HFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cccc(Cl)c1 ZINC000019371571 569124709 /nfs/dbraw/zinc/12/47/09/569124709.db2.gz KLWZZCZESHDAAJ-MOSHPQCFSA-N -1 0 414.889 2.772 50 30 HFEARM COc1cc(C=Nc2ccc(O)cc2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000012338814 569400414 /nfs/dbraw/zinc/40/04/14/569400414.db2.gz XKZHTSIJARHMQG-OBLBUWMUSA-N -1 0 400.412 2.799 50 30 HFEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[n-]2)cc1 ZINC000034764256 518708984 /nfs/dbraw/zinc/70/89/84/518708984.db2.gz OBEBRNCSHQXZDS-UHFFFAOYSA-N -1 0 419.485 2.886 50 30 HFEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(-c4nncn4C)c3)cc2[n-]c1=S ZINC000031807084 519197812 /nfs/dbraw/zinc/19/78/12/519197812.db2.gz ZQYANOCXBYEWLS-UHFFFAOYSA-N -1 0 418.482 2.919 50 30 HFEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000020829734 524689170 /nfs/dbraw/zinc/68/91/70/524689170.db2.gz TWJIGTNHIQLMRY-XDHOZWIPSA-N -1 0 413.415 2.945 50 30 HFEARM N#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000001104659 557179997 /nfs/dbraw/zinc/17/99/97/557179997.db2.gz CUVRDQWNVHNCTI-CXUHLZMHSA-N -1 0 414.377 2.560 50 30 HFEARM Cc1cc(=O)[nH]c(NN=Cc2cc(Br)cc(Br)c2[O-])n1 ZINC000004587464 557570051 /nfs/dbraw/zinc/57/00/51/557570051.db2.gz WFHSYWMTQSPTEN-PJQLUOCWSA-N -1 0 402.046 2.755 50 30 HFEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000013573746 558543036 /nfs/dbraw/zinc/54/30/36/558543036.db2.gz VGNQQHNGWHPCLH-ZHZULCJRSA-N -1 0 402.823 2.506 50 30 HFEARM COc1ccc(OC)c(S(=O)(=O)N/N=C(/CCCC(=O)[O-])c2ccccc2)c1 ZINC000017087321 558816205 /nfs/dbraw/zinc/81/62/05/558816205.db2.gz RTLIVWXSQXMLIT-SILNSSARSA-N -1 0 406.460 2.641 50 30 HFEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000018204435 558833425 /nfs/dbraw/zinc/83/34/25/558833425.db2.gz BYSHIWRGQIKOMN-LJQANCHMSA-N -1 0 411.410 2.757 50 30 HFEARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cc(C)c(N(C)C)cc1C#N ZINC000408516906 559212915 /nfs/dbraw/zinc/21/29/15/559212915.db2.gz ORRDXTLDZGLONZ-UHFFFAOYSA-N -1 0 402.476 2.701 50 30 HFEARM O=C1c2ccccc2S(=O)(=O)C1=CC=CC1=C([O-])c2ccccc2S1(=O)=O ZINC000000864570 559291972 /nfs/dbraw/zinc/29/19/72/559291972.db2.gz ATGNIYYJDPPQKV-JRVPMJJVSA-N -1 0 400.433 2.811 50 30 HFEARM O=C1Nc2ccccc2C1=N[N-]c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000005201056 560537807 /nfs/dbraw/zinc/53/78/07/560537807.db2.gz DVVHDAGKOWXUSD-UHFFFAOYSA-N -1 0 406.494 2.621 50 30 HFEARM O=C(C=Cc1c[nH]c2ccccc12)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000018117982 560776684 /nfs/dbraw/zinc/77/66/84/560776684.db2.gz OCZMDBWHJGOIIP-ZHACJKMWSA-N -1 0 401.422 2.862 50 30 HFEARM O=C(C=Cc1ccc2c(c1)OCO2)c1c([O-])[nH]c(=O)n(CCC2=CCCCC2)c1=O ZINC000101257987 560789791 /nfs/dbraw/zinc/78/97/91/560789791.db2.gz NZOOJAPHTOMJPQ-SOFGYWHQSA-N -1 0 410.426 2.758 50 30 HFEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)[O-])ccc3C2=O)c1 ZINC000004085532 568940304 /nfs/dbraw/zinc/94/03/04/568940304.db2.gz AJNLEJJHWAVRAX-ODLFYWEKSA-N -1 0 411.410 2.671 50 30 biogenic HFEARM C#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000008914756 568985542 /nfs/dbraw/zinc/98/55/42/568985542.db2.gz MJUBGBHUWFIUKR-YVLHZVERSA-N -1 0 413.389 2.874 50 30 HFEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000006659695 569083952 /nfs/dbraw/zinc/08/39/52/569083952.db2.gz SIAWFUYXQJVGAG-ONYLCFQQSA-N -1 0 404.300 2.508 50 30 HFEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2Br)c1=O ZINC000013573729 569396767 /nfs/dbraw/zinc/39/67/67/569396767.db2.gz ZJNKXGLOHGBNDZ-ZHZULCJRSA-N -1 0 402.277 2.707 50 30 HFEARM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000023078068 521937074 /nfs/dbraw/zinc/93/70/74/521937074.db2.gz ATNYQCODRPNWGI-MOSHPQCFSA-N -1 0 408.454 2.542 50 30 biogenic HFEARM COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCOCC3)C2=O)cc1 ZINC000020590861 521937392 /nfs/dbraw/zinc/93/73/92/521937392.db2.gz KEPNQCRIYUVDKF-UNOMPAQXSA-N -1 0 409.438 2.936 50 30 HFEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000027551496 524911252 /nfs/dbraw/zinc/91/12/52/524911252.db2.gz NXAJDDWHVXLVGC-IBGZPJMESA-N -1 0 411.410 2.757 50 30 HFEARM COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c1OCc1ccccc1 ZINC000006674419 557713835 /nfs/dbraw/zinc/71/38/35/557713835.db2.gz AWPCWLKYONXVCG-XYHOIZSOSA-N -1 0 413.455 2.670 50 30 HFEARM CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000006757770 557719520 /nfs/dbraw/zinc/71/95/20/557719520.db2.gz LTMYULHXCFXWND-ZBJSNUHESA-N -1 0 413.503 2.908 50 30 HFEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])cc1 ZINC000019898375 558304311 /nfs/dbraw/zinc/30/43/11/558304311.db2.gz SRPMZHSHDBIZPJ-IBGZPJMESA-N -1 0 405.406 2.891 50 30 HFEARM CCOc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(-c3ccc(OCC)cc3)c2=O)cc1 ZINC000016976234 558810989 /nfs/dbraw/zinc/81/09/89/558810989.db2.gz CGXKEEXEIAGQMA-VGOFMYFVSA-N -1 0 422.437 2.925 50 30 HFEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803408 560826640 /nfs/dbraw/zinc/82/66/40/560826640.db2.gz DCMOGPZVCGUTCT-HVESIFNPSA-N -1 0 408.366 2.989 50 30 HFEARM COc1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000012348580 568495576 /nfs/dbraw/zinc/49/55/76/568495576.db2.gz NEWNVWSAHCOGOL-CYBMUJFWSA-N -1 0 400.391 2.938 50 30 HFEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000019904170 568585456 /nfs/dbraw/zinc/58/54/56/568585456.db2.gz QALCCIZACCQWPU-LJQANCHMSA-N -1 0 411.410 2.757 50 30 HFEARM N#Cc1cccc(-c2nnc([N-]S(=O)(=O)c3cc(Cl)cc4c3OCC4)o2)c1 ZINC000225694730 568665137 /nfs/dbraw/zinc/66/51/37/568665137.db2.gz WVPYRBQLWXDQTA-UHFFFAOYSA-N -1 0 402.819 2.997 50 30 HFEARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000000853113 568712680 /nfs/dbraw/zinc/71/26/80/568712680.db2.gz RDSNULJLPNMBKR-DHDCSXOGSA-N -1 0 408.483 2.998 50 30 HFEARM COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217592350 568896253 /nfs/dbraw/zinc/89/62/53/568896253.db2.gz GFOZOYQUZWLGHM-CQSZACIVSA-N -1 0 412.394 2.947 50 30 biogenic HFEARM COc1ccccc1N=C1S[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC(=O)N1C ZINC000252624994 569309869 /nfs/dbraw/zinc/30/98/69/569309869.db2.gz QAPHXOXUKZXPNO-INIZCTEOSA-N -1 0 413.455 2.984 50 30 HFEARM COc1cc(C=Nn2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1[O-] ZINC000252627237 569310850 /nfs/dbraw/zinc/31/08/50/569310850.db2.gz RPIGASDJIPXQQX-UHFFFAOYSA-N -1 0 400.416 2.841 50 30 HFEARM CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008994820 519836699 /nfs/dbraw/zinc/83/66/99/519836699.db2.gz BWXIQQXZEJGNRO-WZHXCRBMSA-N -1 0 424.544 2.666 50 30 HFEARM CCOc1ccc(CC(NCC(=O)[O-])=C2C(=O)CC(C)(C)CC2=O)cc1OCC ZINC000100147602 520940235 /nfs/dbraw/zinc/94/02/35/520940235.db2.gz BBOKAUABENOYIC-UHFFFAOYSA-N -1 0 403.475 2.913 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3ccco3)[n-]c(=O)c2C#N)cc1 ZINC000032882996 523224310 /nfs/dbraw/zinc/22/43/10/523224310.db2.gz BFJUXAGOGRZQOS-LBPRGKRZSA-N -1 0 410.455 2.880 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000102515909 527584135 /nfs/dbraw/zinc/58/41/35/527584135.db2.gz TZLPIXXBKXKOAM-GHNGSUTGSA-N -1 0 410.382 2.881 50 30 HFEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC(=O)[O-] ZINC000000797868 557083630 /nfs/dbraw/zinc/08/36/30/557083630.db2.gz SGRKVVWYWKGEBK-LJQANCHMSA-N -1 0 405.406 2.891 50 30 HFEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1Cn1ccc([N+](=O)[O-])n1 ZINC000002792695 557764589 /nfs/dbraw/zinc/76/45/89/557764589.db2.gz ANUMLOAPGOZMNW-CNHKJKLMSA-N -1 0 409.378 2.548 50 30 HFEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000002947780 557773658 /nfs/dbraw/zinc/77/36/58/557773658.db2.gz HKKLNPYKTPZCGQ-LDADJPATSA-N -1 0 404.422 2.990 50 30 HFEARM Cc1ccc(S(=O)([O-])=NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000019880012 558300585 /nfs/dbraw/zinc/30/05/85/558300585.db2.gz XQVCNAKOLLVSJF-UHFFFAOYSA-N -1 0 405.495 2.945 50 30 HFEARM COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000018136961 560779627 /nfs/dbraw/zinc/77/96/27/560779627.db2.gz AKPKVAZBSUXKSJ-OAHLLOKOSA-N -1 0 414.487 2.517 50 30 HFEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[n-]c1=S ZINC000003630096 568920930 /nfs/dbraw/zinc/92/09/30/568920930.db2.gz FVQJZFJLNACLCT-UHFFFAOYSA-N -1 0 406.511 2.834 50 30 HFEARM C=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000004300668 568963529 /nfs/dbraw/zinc/96/35/29/568963529.db2.gz BPMYITUYCLNKFP-UHFFFAOYSA-N -1 0 408.863 2.536 50 30 HFEARM C=CCN1C(=O)N/C(=C/c2cc(Br)c([O-])c(Br)c2)C1=O ZINC000004691216 568964093 /nfs/dbraw/zinc/96/40/93/568964093.db2.gz YPUXGLPYAHPIRI-UXBLZVDNSA-N -1 0 402.042 2.996 50 30 HFEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000006659668 569083911 /nfs/dbraw/zinc/08/39/11/569083911.db2.gz YKYANFPRXLAOPT-URDLNDTPSA-N -1 0 404.300 2.508 50 30 HFEARM COc1ccccc1N=C1S[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC(=O)N1C ZINC000252624995 569309845 /nfs/dbraw/zinc/30/98/45/569309845.db2.gz QAPHXOXUKZXPNO-MRXNPFEDSA-N -1 0 413.455 2.984 50 30 HFEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000253501653 569382212 /nfs/dbraw/zinc/38/22/12/569382212.db2.gz UMCOPRVWQAHGFW-AUBIIBAXSA-N -1 0 418.534 2.884 50 30 HFEARM CCOc1ccc([N-]S(=O)(=O)c2n[nH]cc2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000067245493 571053945 /nfs/dbraw/zinc/05/39/45/571053945.db2.gz UOCPGNVODIUMDW-UHFFFAOYSA-N -1 0 411.443 2.733 50 30 HFEARM COc1ccc(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)[n-]c(=O)c2C#N)cc1 ZINC000040122656 571178493 /nfs/dbraw/zinc/17/84/93/571178493.db2.gz KALKOQNVTRDPPH-UHFFFAOYSA-N -1 0 415.453 2.692 50 30 HFEARM C=CCNC(=O)c1c([O-])c2cc(Br)cc(Br)c2[nH]c1=O ZINC000009348493 571250475 /nfs/dbraw/zinc/25/04/75/571250475.db2.gz RKKCUQQQOCBIDV-UHFFFAOYSA-N -1 0 402.042 2.675 50 30 HFEARM C=CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1Cl ZINC000009835119 571287759 /nfs/dbraw/zinc/28/77/59/571287759.db2.gz QTHBWRIGFZVHER-UHFFFAOYSA-N -1 0 422.890 2.521 50 30 HFEARM COc1ccc(C(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078742 523751704 /nfs/dbraw/zinc/75/17/04/523751704.db2.gz XBLPYZVAPUHCGA-UHFFFAOYSA-N -1 0 408.458 2.681 50 30 HFEARM COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1[O-] ZINC000000980686 557130437 /nfs/dbraw/zinc/13/04/37/557130437.db2.gz RPIGASDJIPXQQX-DNTJNYDQSA-N -1 0 400.416 2.841 50 30 HFEARM COC(=O)c1scc(S(=O)(=O)C(C)C)c1[N-]N=C(C#N)C(=O)c1ccccc1 ZINC000002148415 557319383 /nfs/dbraw/zinc/31/93/83/557319383.db2.gz TVZIJNOEBATRII-DEDYPNTBSA-N -1 0 419.484 2.891 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O ZINC000009013876 557819453 /nfs/dbraw/zinc/81/94/53/557819453.db2.gz VKOHOWTVNACYHL-ONXGYKHPSA-N -1 0 414.399 2.614 50 30 HFEARM C[C@H](O/N=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[O-] ZINC000104208961 559159145 /nfs/dbraw/zinc/15/91/45/559159145.db2.gz QVUKDFLCLHHSTK-HYDJPNPYSA-N -1 0 402.275 2.634 50 30 HFEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1 ZINC000100684343 559256246 /nfs/dbraw/zinc/25/62/46/559256246.db2.gz LJTQOSSISBGITL-YBFXNURJSA-N -1 0 413.415 2.945 50 30 HFEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2n[nH]c3c2CCC3)c(OC)c1OC ZINC000005625608 560632452 /nfs/dbraw/zinc/63/24/52/560632452.db2.gz OXNRLOKLAIEJIC-DJKKODMXSA-N -1 0 400.464 2.727 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000102515899 560815478 /nfs/dbraw/zinc/81/54/78/560815478.db2.gz TZLPIXXBKXKOAM-SELCWUDQSA-N -1 0 410.382 2.881 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102642423 560819676 /nfs/dbraw/zinc/81/96/76/560819676.db2.gz SARRHCSDTONFOG-GHNGSUTGSA-N -1 0 410.382 2.881 50 30 HFEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012521215 568841349 /nfs/dbraw/zinc/84/13/49/568841349.db2.gz HQEDJKSYXKRBRV-AWEZNQCLSA-N -1 0 423.454 2.555 50 30 HFEARM Cc1noc([N-]S(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)c1C ZINC000003268603 568870133 /nfs/dbraw/zinc/87/01/33/568870133.db2.gz HUGHLCQIFHZPNK-UHFFFAOYSA-N -1 0 424.482 2.809 50 30 HFEARM CCOc1cc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1O ZINC000006607493 569071664 /nfs/dbraw/zinc/07/16/64/569071664.db2.gz RSHUQBPXAFXIEM-AWEZNQCLSA-N -1 0 416.455 2.938 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2SCC(=O)N(C)C)n1 ZINC000006648661 569080910 /nfs/dbraw/zinc/08/09/10/569080910.db2.gz JTLNLWSVWPDPSI-CQSZACIVSA-N -1 0 417.512 2.665 50 30 HFEARM Cc1ccc(C(=O)Oc2cccc(C=NNc3nc(O)c(CC(=O)[O-])s3)c2)cc1 ZINC000006797999 569125342 /nfs/dbraw/zinc/12/53/42/569125342.db2.gz XNJQMFKKNPLDRA-XYHOIZSOSA-N -1 0 411.439 2.610 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(C#N)c2)C[C@H]1C(=O)[O-] ZINC000169725802 569147814 /nfs/dbraw/zinc/14/78/14/569147814.db2.gz MIFXOGUWZALRAZ-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM CC(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008997116 571209221 /nfs/dbraw/zinc/20/92/21/571209221.db2.gz BWXIQQXZEJGNRO-SBOQUQFBSA-N -1 0 424.544 2.666 50 30 HFEARM COc1ccc(-c2nc(SCC(=O)NCc3ccccc3F)[n-]c(=O)c2C#N)cc1 ZINC000031610288 523224992 /nfs/dbraw/zinc/22/49/92/523224992.db2.gz REMKVOFTCRKBLC-UHFFFAOYSA-N -1 0 424.457 2.865 50 30 HFEARM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c(OC)c1 ZINC000023078065 523422965 /nfs/dbraw/zinc/42/29/65/523422965.db2.gz SNNORCUTCFOMEN-MTJSOVHGSA-N -1 0 410.470 2.773 50 30 biogenic HFEARM COc1ccc(Cc2n[n-]c(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nc2=O)cc1OC ZINC000008826689 524162439 /nfs/dbraw/zinc/16/24/39/524162439.db2.gz PPSCACWNLRINHL-WSDLNYQXSA-N -1 0 424.417 2.517 50 30 HFEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4ccc(OC)c(OC)c4OC)c3=O)c2c1 ZINC000017056897 525485797 /nfs/dbraw/zinc/48/57/97/525485797.db2.gz HJQIKYLHIKQLCA-LSHDLFTRSA-N -1 0 424.413 2.500 50 30 HFEARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)o1 ZINC000033499100 525558260 /nfs/dbraw/zinc/55/82/60/525558260.db2.gz RXRCDPOAZGEKHX-GHIJENOOSA-N -1 0 402.388 2.559 50 30 HFEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000027551537 526022891 /nfs/dbraw/zinc/02/28/91/526022891.db2.gz UKJPAXWHNNPPNI-SFHVURJKSA-N -1 0 410.382 2.956 50 30 HFEARM O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000096582091 527090709 /nfs/dbraw/zinc/09/07/09/527090709.db2.gz LQXOZPDLYFEXHT-UHFFFAOYSA-N -1 0 400.446 2.984 50 30 HFEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000001192200 557236757 /nfs/dbraw/zinc/23/67/57/557236757.db2.gz DLZBWLUHIMNXLG-UHFFFAOYSA-N -1 0 420.450 2.961 50 30 HFEARM Cc1c(Cl)cccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000001958905 557298024 /nfs/dbraw/zinc/29/80/24/557298024.db2.gz UXLLMSLLWHVWCA-QNGOZBTKSA-N -1 0 416.850 2.815 50 30 HFEARM CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)o2)cc1 ZINC000004755633 557593472 /nfs/dbraw/zinc/59/34/72/557593472.db2.gz DBWBGMDXNDZQEI-VYXQJKENSA-N -1 0 415.427 2.520 50 30 HFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O ZINC000009013877 557819327 /nfs/dbraw/zinc/81/93/27/557819327.db2.gz VKOHOWTVNACYHL-FXFXPHPQSA-N -1 0 414.399 2.614 50 30 HFEARM COc1cc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)ccc1OCC#N ZINC000012897210 558483460 /nfs/dbraw/zinc/48/34/60/558483460.db2.gz DGEDLYXMGCENCQ-GXDHUFHOSA-N -1 0 403.394 2.950 50 30 HFEARM COc1ccc(Cc2nnc(NN=Cc3ccc(NC(C)=O)cc3)[n-]c2=O)cc1OC ZINC000013896987 558600615 /nfs/dbraw/zinc/60/06/15/558600615.db2.gz FVEFKNWAKNVVFH-WSDLNYQXSA-N -1 0 422.445 2.590 50 30 HFEARM O=C([N-]CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944405 558950987 /nfs/dbraw/zinc/95/09/87/558950987.db2.gz NRAFXYRAMCXRGD-UHFFFAOYSA-N -1 0 407.126 2.834 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000005631214 560635274 /nfs/dbraw/zinc/63/52/74/560635274.db2.gz AZHUQYGLXNJYQV-ATVHPVEESA-N -1 0 407.382 2.822 50 30 HFEARM CCOC(=O)c1c([N-]S(=O)(=O)c2cccc(CC)c2)c(C#N)cn1CCOC ZINC000097164876 568769408 /nfs/dbraw/zinc/76/94/08/568769408.db2.gz GLTRQRYXGMDLBJ-UHFFFAOYSA-N -1 0 405.476 2.546 50 30 HFEARM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000004084183 568939558 /nfs/dbraw/zinc/93/95/58/568939558.db2.gz UMCOPRVWQAHGFW-UKGZUADWSA-N -1 0 418.534 2.884 50 30 biogenic HFEARM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000006492060 568967713 /nfs/dbraw/zinc/96/77/13/568967713.db2.gz FMLIGKMNBWQKRB-AQTBWJFISA-N -1 0 422.437 2.898 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)n1 ZINC000006606101 569071212 /nfs/dbraw/zinc/07/12/12/569071212.db2.gz SIRQHOSVVSJMOJ-WCQYABFASA-N -1 0 405.863 2.643 50 30 HFEARM CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2C#N)C[C@H]1C(=O)[O-] ZINC000169725822 569147804 /nfs/dbraw/zinc/14/78/04/569147804.db2.gz QMCREMWFQHQMIB-AWEZNQCLSA-N -1 0 410.268 2.831 50 30 HFEARM C#Cc1cccc([N-]S(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)c1 ZINC000031668023 518366755 /nfs/dbraw/zinc/36/67/55/518366755.db2.gz OTXLBIPJNXFWSY-UHFFFAOYSA-N -1 0 407.245 2.562 50 30 HFEARM C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCC(=O)[O-] ZINC000013424479 519125666 /nfs/dbraw/zinc/12/56/66/519125666.db2.gz UDXLBFFUMRXBAM-WQRHYEAKSA-N -1 0 422.462 2.657 50 30 HFEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000009933830 524395752 /nfs/dbraw/zinc/39/57/52/524395752.db2.gz PXLMGANRGPZNGG-QOJWJBQSSA-N -1 0 416.777 2.858 50 30 HFEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000027551533 526022355 /nfs/dbraw/zinc/02/23/55/526022355.db2.gz UKJPAXWHNNPPNI-GOSISDBHSA-N -1 0 410.382 2.956 50 30 HFEARM Cc1n[n-]c(=NN=Cc2cccc([N+](=O)[O-])c2)nc1NN=Cc1cccc([N+](=O)[O-])c1 ZINC000027994453 526352516 /nfs/dbraw/zinc/35/25/16/526352516.db2.gz RXCSCBIGJOQFIY-ROUMAOROSA-N -1 0 421.377 2.888 50 30 HFEARM COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OCc1ccccc1 ZINC000004755630 557593583 /nfs/dbraw/zinc/59/35/83/557593583.db2.gz KTYKTOYUSLOGIA-LASGFXPTSA-N -1 0 413.455 2.670 50 30 HFEARM CC(=NN1CCN(C)CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000008431933 557788360 /nfs/dbraw/zinc/78/83/60/557788360.db2.gz UEPZFYVUMGXXSH-FOKLQQMPSA-N -1 0 424.452 2.766 50 30 HFEARM CC1N=NC(=S)N1N=Cc1cc(Br)c([O-])c(Br)c1O ZINC000008779077 557808264 /nfs/dbraw/zinc/80/82/64/557808264.db2.gz SMNMBBUKLLJTET-QLKAYGNNSA-N -1 0 408.075 2.694 50 30 HFEARM COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000035347513 558790344 /nfs/dbraw/zinc/79/03/44/558790344.db2.gz SKSFBIYZENCSCQ-YBFXNURJSA-N -1 0 407.448 2.919 50 30 HFEARM CCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000001797202 560583284 /nfs/dbraw/zinc/58/32/84/560583284.db2.gz VTMGWIGRYYAKHT-UHFFFAOYSA-N -1 0 410.540 2.751 50 30 HFEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102800049 560828373 /nfs/dbraw/zinc/82/83/73/560828373.db2.gz IXAIJEQJFICOHR-MRPLLJTBSA-N -1 0 412.383 2.974 50 30 HFEARM O=C([O-])c1cccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)c1 ZINC000006240913 569034612 /nfs/dbraw/zinc/03/46/12/569034612.db2.gz PHCSURIKAUXLGI-FOKLQQMPSA-N -1 0 411.393 2.857 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2cccc3c2OC(C)(C)C3)n1 ZINC000006610312 569074102 /nfs/dbraw/zinc/07/41/02/569074102.db2.gz KXNDNVOUGNIROG-AWEZNQCLSA-N -1 0 400.456 2.964 50 30 HFEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000006786496 569121355 /nfs/dbraw/zinc/12/13/55/569121355.db2.gz HCEARNIHTNDCAS-LAFOYAEKSA-N -1 0 411.410 2.600 50 30 HFEARM O=C([O-])c1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252632463 569313492 /nfs/dbraw/zinc/31/34/92/569313492.db2.gz VTZDXOVZMQPFAB-UHFFFAOYSA-N -1 0 409.494 2.996 50 30 HFEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCc3ccco3)C1=O)O2 ZINC000253410424 569366611 /nfs/dbraw/zinc/36/66/11/569366611.db2.gz NIHSZYUYOHYXBI-UUFSLDAJSA-N -1 0 423.421 2.951 50 30 biogenic HFEARM C[C@@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000253501658 569382190 /nfs/dbraw/zinc/38/21/90/569382190.db2.gz UMCOPRVWQAHGFW-SNVXQPNKSA-N -1 0 418.534 2.884 50 30 HFEARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C#N)c3)[nH]n2)cc1 ZINC000032984977 571308945 /nfs/dbraw/zinc/30/89/45/571308945.db2.gz RRRZTSAYDDWCER-UHFFFAOYSA-N -1 0 411.443 2.733 50 30 HFEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000019904254 571314474 /nfs/dbraw/zinc/31/44/74/571314474.db2.gz RSXRLRXBDNQTMY-IBGZPJMESA-N -1 0 409.394 2.777 50 30 HFEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(Cn4cncn4)c3)cc2[n-]c1=S ZINC000040150265 519198308 /nfs/dbraw/zinc/19/83/08/519198308.db2.gz NWTLMMIGVYGZJN-UHFFFAOYSA-N -1 0 418.482 2.763 50 30 HFEARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)o1 ZINC000033499102 525559059 /nfs/dbraw/zinc/55/90/59/525559059.db2.gz RXRCDPOAZGEKHX-PVJNQWLSSA-N -1 0 402.388 2.559 50 30 HFEARM Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040288124 526504874 /nfs/dbraw/zinc/50/48/74/526504874.db2.gz FDDSYYVXZMHBRT-NRFANRHFSA-N -1 0 423.473 2.619 50 30 HFEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccccc1 ZINC000006627957 557711047 /nfs/dbraw/zinc/71/10/47/557711047.db2.gz PEJGFCSFZWSINY-RYFGYPJOSA-N -1 0 413.455 2.670 50 30 HFEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)CC1 ZINC000020517435 558383111 /nfs/dbraw/zinc/38/31/11/558383111.db2.gz LDPINNNGSKUZDN-MTJSOVHGSA-N -1 0 408.454 2.875 50 30 HFEARM C=CCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)NC1=S ZINC000022135337 558779172 /nfs/dbraw/zinc/77/91/72/558779172.db2.gz CDEZJEZRTZTTAJ-UITAMQMPSA-N -1 0 401.669 2.621 50 30 HFEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(C(F)(F)F)cc1 ZINC000061721846 560537978 /nfs/dbraw/zinc/53/79/78/560537978.db2.gz FFSLSCAMTFUBPC-FCBDRWCKSA-N -1 0 403.364 2.512 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102864443 560832427 /nfs/dbraw/zinc/83/24/27/560832427.db2.gz NLGVHAZPJYYSMX-GHNGSUTGSA-N -1 0 410.382 2.881 50 30 HFEARM CCOC(=O)c1[nH]cnc1[N-]N=C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000108805434 568419579 /nfs/dbraw/zinc/41/95/79/568419579.db2.gz HUYAXJPGBBVLGC-UHFFFAOYSA-N -1 0 420.429 2.632 50 30 HFEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1csc(Br)c1 ZINC000048470454 568443011 /nfs/dbraw/zinc/44/30/11/568443011.db2.gz NEBDAHYRSJAECH-UHFFFAOYSA-N -1 0 404.263 2.975 50 30 HFEARM CS(=O)(=O)[N-]c1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 ZINC000095482909 568634731 /nfs/dbraw/zinc/63/47/31/568634731.db2.gz DFSRGXMMWRQIPP-HZPDHXFCSA-N -1 0 403.895 2.608 50 30 HFEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012521214 568841354 /nfs/dbraw/zinc/84/13/54/568841354.db2.gz HQEDJKSYXKRBRV-CQSZACIVSA-N -1 0 423.454 2.555 50 30 HFEARM Cc1cccc(CC(=O)[N-]S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1 ZINC000084210707 568944731 /nfs/dbraw/zinc/94/47/31/568944731.db2.gz WPLVRJDDNOSXAS-UHFFFAOYSA-N -1 0 401.893 2.940 50 30 HFEARM CC(=NN=C1NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1cccs1 ZINC000252604164 569297396 /nfs/dbraw/zinc/29/73/96/569297396.db2.gz FXOKCLNOKBILFU-CQSZACIVSA-N -1 0 416.484 2.787 50 30 HFEARM CCN1C(=O)/C(=C\NN=C(C)c2ccccc2O)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252629155 569311428 /nfs/dbraw/zinc/31/14/28/569311428.db2.gz TZLREEYSYBAABC-PMRFTCLJSA-N -1 0 417.469 2.728 50 30 HFEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)[O-])ccc3C2=O)c1 ZINC000008790521 571119751 /nfs/dbraw/zinc/11/97/51/571119751.db2.gz BYTYHIIQPJFZAU-ISRVBRPNSA-N -1 0 423.421 2.766 50 30 biogenic HFEARM Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c(C)n1C ZINC000009685085 571279746 /nfs/dbraw/zinc/27/97/46/571279746.db2.gz RCDITGYQNBBZQZ-UHFFFAOYSA-N -1 0 400.504 2.941 50 30 HFEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccc(Cl)cc1Cl ZINC000071280068 571290520 /nfs/dbraw/zinc/29/05/20/571290520.db2.gz AVVURYSOJHVMAS-PZEXIZOFSA-N -1 0 420.256 2.506 50 30 HFEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2csc(-c3cnccn3)n2)cc1 ZINC000044123330 518478658 /nfs/dbraw/zinc/47/86/58/518478658.db2.gz HEVJDZIDPVCFPF-UHFFFAOYSA-N -1 0 403.445 2.518 50 30 HFEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1 ZINC000036353262 518603099 /nfs/dbraw/zinc/60/30/99/518603099.db2.gz BVUZTRJMSPLRAU-HXUWFJFHSA-N -1 0 403.454 2.575 50 30 HFEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)Oc2ccccc2C#N)c([N+](=O)[O-])c1 ZINC000045099657 524996023 /nfs/dbraw/zinc/99/60/23/524996023.db2.gz WMZFJBBHMDFAEB-LLVKDONJSA-N -1 0 405.388 2.588 50 30 HFEARM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009380441 557840996 /nfs/dbraw/zinc/84/09/96/557840996.db2.gz VXUPDKUIKQQPNB-MRXNPFEDSA-N -1 0 416.773 2.911 50 30 HFEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\C=C\c1ccccc1 ZINC000022930747 558397325 /nfs/dbraw/zinc/39/73/25/558397325.db2.gz INHWSVNHNBYHTD-HEYHWPDRSA-N -1 0 406.482 2.675 50 30 HFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2nc(CC(=O)OCC)cs2)c1=O ZINC000100564260 558504887 /nfs/dbraw/zinc/50/48/87/558504887.db2.gz GXZDMSBRKQXIFH-UHFFFAOYSA-N -1 0 413.455 2.708 50 30 HFEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000015856190 558757174 /nfs/dbraw/zinc/75/71/74/558757174.db2.gz MRNHQAPQNYPUDJ-DHZHZOJOSA-N -1 0 424.438 2.815 50 30 HFEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102668920 560819469 /nfs/dbraw/zinc/81/94/69/560819469.db2.gz CZTGSDRZSYNCIU-SELCWUDQSA-N -1 0 410.382 2.881 50 30 HFEARM Cc1ccc(C(=O)Oc2ccc(C=NNc3nc(O)c(CC(=O)[O-])s3)cc2)cc1 ZINC000006797989 568459666 /nfs/dbraw/zinc/45/96/66/568459666.db2.gz MCYMFXPNXVBQNG-XYHOIZSOSA-N -1 0 411.439 2.610 50 30 HFEARM O=C([N-]S(=O)(=O)c1ccccc1Cn1ccnc1)c1ccn(-c2ccccc2)n1 ZINC000095469297 568625480 /nfs/dbraw/zinc/62/54/80/568625480.db2.gz PLCHOORLXUNPOU-UHFFFAOYSA-N -1 0 407.455 2.811 50 30 HFEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000001206619 568823893 /nfs/dbraw/zinc/82/38/93/568823893.db2.gz AZHUQYGLXNJYQV-SFQUDFHCSA-N -1 0 407.382 2.822 50 30 HFEARM C=CCn1c(SCC(=O)N2CCC(C(=O)[O-])CC2)nc2sc(C)c(C)c2c1=O ZINC000003320289 568880049 /nfs/dbraw/zinc/88/00/49/568880049.db2.gz VOHYUEDYVZMXHY-UHFFFAOYSA-N -1 0 421.544 2.676 50 30 HFEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822942 569005090 /nfs/dbraw/zinc/00/50/90/569005090.db2.gz NZFPHYPUSWAYMH-QINSGFPZSA-N -1 0 408.385 2.903 50 30 HFEARM CCOc1cc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1O ZINC000006607490 569071678 /nfs/dbraw/zinc/07/16/78/569071678.db2.gz RSHUQBPXAFXIEM-CQSZACIVSA-N -1 0 416.455 2.938 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2cccc3c2OC(C)(C)C3)n1 ZINC000006610315 569074080 /nfs/dbraw/zinc/07/40/80/569074080.db2.gz KXNDNVOUGNIROG-CQSZACIVSA-N -1 0 400.456 2.964 50 30 HFEARM COc1ccc(Cc2n[n-]c(N/N=C/c3c[nH]c4ccccc34)nc2=O)cc1OC ZINC000006681629 569089221 /nfs/dbraw/zinc/08/92/21/569089221.db2.gz BEXDHQSRZDAGQH-FSJBWODESA-N -1 0 404.430 2.700 50 30 HFEARM C=CCc1ccccc1OCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000006906926 569178515 /nfs/dbraw/zinc/17/85/15/569178515.db2.gz HMJAYULRMAYCMF-UHFFFAOYSA-N -1 0 422.437 2.631 50 30 HFEARM Cc1c(C#N)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc1C(=O)N(C)C ZINC000002101251 569281425 /nfs/dbraw/zinc/28/14/25/569281425.db2.gz GJVHJUFBMDLMCH-UHFFFAOYSA-N -1 0 403.376 2.699 50 30 HFEARM Cc1cccc2c3nnc([N-]N=C4c5cc([N+](=O)[O-])ccc5N(C)C4=O)nc3[nH]c21 ZINC000252602204 569297038 /nfs/dbraw/zinc/29/70/38/569297038.db2.gz FGJUMGTUXDSRRL-UHFFFAOYSA-N -1 0 402.374 2.515 50 30 HFEARM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1 ZINC000022468256 520849295 /nfs/dbraw/zinc/84/92/95/520849295.db2.gz QBMZNDLWRBUEAX-JCMHNJIXSA-N -1 0 424.497 2.517 50 30 HFEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccccc2OC)cc1 ZINC000027571656 523549861 /nfs/dbraw/zinc/54/98/61/523549861.db2.gz JGVZNUKWJYAVTH-IBGZPJMESA-N -1 0 411.410 2.757 50 30 HFEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009379921 527607292 /nfs/dbraw/zinc/60/72/92/527607292.db2.gz FODWXVVAWBFQCD-INIZCTEOSA-N -1 0 416.773 2.911 50 30 HFEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(O)c2)cc(OC)c1OC ZINC000005795164 557674886 /nfs/dbraw/zinc/67/48/86/557674886.db2.gz BYONSXOKVNWUAS-DJKKODMXSA-N -1 0 402.432 2.927 50 30 HFEARM O=C([O-])Cc1sc(NN=Cc2ccc(OCc3ccc(F)cc3)cc2)nc1O ZINC000006996806 557732463 /nfs/dbraw/zinc/73/24/63/557732463.db2.gz OVPHOUFYRMRBKE-PPAWOMOGSA-N -1 0 401.419 2.801 50 30 HFEARM Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000004871674 559194384 /nfs/dbraw/zinc/19/43/84/559194384.db2.gz UGWIZYKKLLDCMJ-QGMBQPNBSA-N -1 0 403.192 2.963 50 30 HFEARM COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC(=O)N1C ZINC000004996588 559226046 /nfs/dbraw/zinc/22/60/46/559226046.db2.gz QAPHXOXUKZXPNO-BLRPHQBRSA-N -1 0 413.455 2.984 50 30 HFEARM CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000299804243 568876871 /nfs/dbraw/zinc/87/68/71/568876871.db2.gz LIMGICFXHVUYQP-AYHRWPGRSA-N -1 0 420.477 2.942 50 30 HFEARM COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217592420 568896269 /nfs/dbraw/zinc/89/62/69/568896269.db2.gz GFOZOYQUZWLGHM-AWEZNQCLSA-N -1 0 412.394 2.947 50 30 biogenic HFEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(CNS(=O)(=O)CC)cc2)cc1 ZINC000084758995 568958461 /nfs/dbraw/zinc/95/84/61/568958461.db2.gz KWULZHVOJTZJKL-UHFFFAOYSA-N -1 0 424.544 2.772 50 30 HFEARM CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)[O-])s1 ZINC000004697991 568963968 /nfs/dbraw/zinc/96/39/68/568963968.db2.gz BIBJWGYBMHEEHX-INIZCTEOSA-N -1 0 403.525 2.987 50 30 HFEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])cc1 ZINC000001004092 569006204 /nfs/dbraw/zinc/00/62/04/569006204.db2.gz YWRLXZPIGNNJLG-ZWKOTPCHSA-N -1 0 406.504 2.879 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)n1 ZINC000006606094 569071204 /nfs/dbraw/zinc/07/12/04/569071204.db2.gz SIRQHOSVVSJMOJ-DGCLKSJQSA-N -1 0 405.863 2.643 50 30 HFEARM COc1ccccc1N=C1S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000252617644 569301650 /nfs/dbraw/zinc/30/16/50/569301650.db2.gz KXOBECCUJDJIDX-INIZCTEOSA-N -1 0 413.455 2.984 50 30 HFEARM CC[C@@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)c(C(F)(F)F)c2C1 ZINC000008382622 569389719 /nfs/dbraw/zinc/38/97/19/569389719.db2.gz PYLSCMCTGFQTFF-SECBINFHSA-N -1 0 401.410 2.780 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1 ZINC000009534237 571267082 /nfs/dbraw/zinc/26/70/82/571267082.db2.gz OYISRHLOTUVIBZ-AEFFLSMTSA-N -1 0 413.499 2.934 50 30 HFEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036356828 518606209 /nfs/dbraw/zinc/60/62/09/518606209.db2.gz QDPWZACGDYUIOP-IBGZPJMESA-N -1 0 405.882 2.699 50 30 HFEARM C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000013348638 519172023 /nfs/dbraw/zinc/17/20/23/519172023.db2.gz FKNQGPROBCUPHZ-UHFFFAOYSA-N -1 0 411.281 2.964 50 30 HFEARM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1cccc(C#Cc2cccs2)c1 ZINC000040049520 521422043 /nfs/dbraw/zinc/42/20/43/521422043.db2.gz RJIYWHDAUICZCT-UHFFFAOYSA-N -1 0 401.469 2.849 50 30 HFEARM COc1ccc(Cc2nnc(NN=C(C)c3ccc([N+](=O)[O-])cc3)[n-]c2=O)cc1OC ZINC000008971498 524168102 /nfs/dbraw/zinc/16/81/02/524168102.db2.gz PPSCACWNLRINHL-UUYOSTAYSA-N -1 0 424.417 2.930 50 30 HFEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)[C@H](C)OC[C@@H]1CCCO1 ZINC000095377650 525988014 /nfs/dbraw/zinc/98/80/14/525988014.db2.gz TZOSWMCSMAGZJQ-AAEUAGOBSA-N -1 0 406.298 2.987 50 30 HFEARM O=C([O-])Cc1sc(NN=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc1O ZINC000006974368 557731766 /nfs/dbraw/zinc/73/17/66/557731766.db2.gz PFSZAHLIDIQZSD-VXSOZLBZSA-N -1 0 422.806 2.904 50 30 HFEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002792760 557764594 /nfs/dbraw/zinc/76/45/94/557764594.db2.gz LPGSTGOWTUXNKD-PTXOJBNSSA-N -1 0 409.378 2.548 50 30 HFEARM Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000017027869 558812234 /nfs/dbraw/zinc/81/22/34/558812234.db2.gz SBUSGWOLBUVKES-AWEZNQCLSA-N -1 0 401.378 2.913 50 30 HFEARM C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1 ZINC000017090291 558819026 /nfs/dbraw/zinc/81/90/26/558819026.db2.gz RGDKQDOBMNPSOB-PIIHAJGSSA-N -1 0 415.471 2.585 50 30 HFEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000060043115 558940518 /nfs/dbraw/zinc/94/05/18/558940518.db2.gz YQECEVWZPWDVAK-UHFFFAOYSA-N -1 0 400.416 2.997 50 30 HFEARM CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1ccc(C)cc1 ZINC000100068008 559129317 /nfs/dbraw/zinc/12/93/17/559129317.db2.gz OLELGXJTDZQUKG-WQGFDPGOSA-N -1 0 424.482 2.797 50 30 HFEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(Cl)c([N+](=O)[O-])c3)c2=O)cc1 ZINC000101602440 560797367 /nfs/dbraw/zinc/79/73/67/560797367.db2.gz BFHMICSJFUTCLE-AWQFTUOYSA-N -1 0 416.777 2.552 50 30 HFEARM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1c(C)cccc1-c1nnnn1[C@@H]1C[C@H]1C ZINC000225743964 568780567 /nfs/dbraw/zinc/78/05/67/568780567.db2.gz QIABGCWSKANWFL-CZUORRHYSA-N -1 0 424.486 2.911 50 30 HFEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000012544937 568849868 /nfs/dbraw/zinc/84/98/68/568849868.db2.gz MGWHBPOYQXZWNS-UHFFFAOYSA-N -1 0 405.501 2.534 50 30 HFEARM C=CCNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000003509975 568910986 /nfs/dbraw/zinc/91/09/86/568910986.db2.gz AKOCPDTXLBECQB-UHFFFAOYSA-N -1 0 402.472 2.563 50 30 HFEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000253501654 569382259 /nfs/dbraw/zinc/38/22/59/569382259.db2.gz UMCOPRVWQAHGFW-HMRKAPFJSA-N -1 0 418.534 2.884 50 30 HFEARM CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000033010386 518591527 /nfs/dbraw/zinc/59/15/27/518591527.db2.gz HXDNHYMNJLVFSD-UHFFFAOYSA-N -1 0 409.490 2.953 50 30 HFEARM C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[n-]2)c1 ZINC000034765897 518711543 /nfs/dbraw/zinc/71/15/43/518711543.db2.gz GLRODXJPCXFSAR-UHFFFAOYSA-N -1 0 400.504 2.707 50 30 HFEARM CC(C)(C)OC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040286206 518811541 /nfs/dbraw/zinc/81/15/41/518811541.db2.gz WRJQNINALACWEF-SFHVURJKSA-N -1 0 414.462 2.749 50 30 HFEARM COc1ccccc1C(=O)Nc1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-] ZINC000045967796 524355863 /nfs/dbraw/zinc/35/58/63/524355863.db2.gz WXLQZQMCSJIUDS-UHFFFAOYSA-N -1 0 408.458 2.681 50 30 HFEARM CN(C)c1ccc(/C=N/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000004140263 557519332 /nfs/dbraw/zinc/51/93/32/557519332.db2.gz IMDXISWNILORIK-YVVRBFERSA-N -1 0 412.471 2.771 50 30 HFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3F)cc2)NC1=O ZINC000005649783 557666584 /nfs/dbraw/zinc/66/65/84/557666584.db2.gz ZZVSDHWNUJUNNN-CTJICSLTSA-N -1 0 401.419 2.801 50 30 HFEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000009323922 557837097 /nfs/dbraw/zinc/83/70/97/557837097.db2.gz PXLMGANRGPZNGG-PCQWDSEFSA-N -1 0 416.777 2.858 50 30 HFEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000100820114 559141056 /nfs/dbraw/zinc/14/10/56/559141056.db2.gz MRNHQAPQNYPUDJ-FLIBITNWSA-N -1 0 424.438 2.815 50 30 HFEARM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCC(=O)c1ccc2c(c1)OCCO2 ZINC000004945731 559214065 /nfs/dbraw/zinc/21/40/65/559214065.db2.gz HQDCBDVAKIHKEQ-UHFFFAOYSA-N -1 0 400.437 2.913 50 30 HFEARM COc1ccccc1/N=C1\S[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC(=O)N1C ZINC000004996589 559226062 /nfs/dbraw/zinc/22/60/62/559226062.db2.gz QAPHXOXUKZXPNO-HZSHHLKBSA-N -1 0 413.455 2.984 50 30 HFEARM CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100567286 559228308 /nfs/dbraw/zinc/22/83/08/559228308.db2.gz FAZFWPYPYMAQKL-HNNXBMFYSA-N -1 0 401.419 2.796 50 30 HFEARM C=CCn1c(=O)c(C(=O)Nc2c(=O)[nH]c3ccccc3c2O)c([O-])c2ccccc21 ZINC000005624825 560633659 /nfs/dbraw/zinc/63/36/59/560633659.db2.gz IZORLYKFCIPJTI-UHFFFAOYSA-N -1 0 403.394 2.693 50 30 HFEARM COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000018136963 560779639 /nfs/dbraw/zinc/77/96/39/560779639.db2.gz AKPKVAZBSUXKSJ-HNNXBMFYSA-N -1 0 414.487 2.517 50 30 HFEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102515342 560815463 /nfs/dbraw/zinc/81/54/63/560815463.db2.gz RVEVKOLYTIQQKW-YDJIHCHBSA-N -1 0 410.445 2.580 50 30 HFEARM COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000000849133 568710840 /nfs/dbraw/zinc/71/08/40/568710840.db2.gz KXOBECCUJDJIDX-HZSHHLKBSA-N -1 0 413.455 2.984 50 30 HFEARM C=CCc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)c(OC)c1 ZINC000002977644 568832701 /nfs/dbraw/zinc/83/27/01/568832701.db2.gz VMGWAWHSNZKFKW-UHFFFAOYSA-N -1 0 422.437 2.631 50 30 HFEARM COc1cc(CN=Nc2cc(C)nc([N-]S(=O)(=O)c3ccccc3)n2)ccc1O ZINC000004142079 568946420 /nfs/dbraw/zinc/94/64/20/568946420.db2.gz ODGHOPFWWZJINU-UDWIEESQSA-N -1 0 413.459 2.746 50 30 HFEARM COc1ccccc1N=C1S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1C ZINC000252617645 569301681 /nfs/dbraw/zinc/30/16/81/569301681.db2.gz KXOBECCUJDJIDX-MRXNPFEDSA-N -1 0 413.455 2.984 50 30 HFEARM COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)c1 ZINC000013423891 569413893 /nfs/dbraw/zinc/41/38/93/569413893.db2.gz FQQOHIAVKAHSBS-HZSHHLKBSA-N -1 0 413.455 2.984 50 30 HFEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1 ZINC000009534245 571267091 /nfs/dbraw/zinc/26/70/91/571267091.db2.gz OYISRHLOTUVIBZ-FUHWJXTLSA-N -1 0 413.499 2.934 50 30 HFEARM Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)c(C)n1C ZINC000009685070 571279658 /nfs/dbraw/zinc/27/96/58/571279658.db2.gz GFFBEFLDOLPOPS-UHFFFAOYSA-N -1 0 400.504 2.941 50 30 HFEARM