smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1scc(S(=O)(=O)C(C)C)c1[N-]N=C(C#N)C(=O)c1ccc(Cl)cc1 ZINC000002148420 194157656 /nfs/dbraw/zinc/15/76/56/194157656.db2.gz QKIRKKFLUQRPNN-FYJGNVAPSA-N -1 0 453.929 3.545 50 30 JHEARM CC(/C=C/c1ccc(N(C)C)cc1)=N/N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000008426680 194443941 /nfs/dbraw/zinc/44/39/41/194443941.db2.gz QGSFREPROQEGDZ-BSKSPOJSSA-N -1 0 479.562 3.747 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102583566 130216822 /nfs/dbraw/zinc/21/68/22/130216822.db2.gz VCNZSEQBWYONOF-SELCWUDQSA-N -1 0 469.906 3.897 50 30 JHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603141 130221177 /nfs/dbraw/zinc/22/11/77/130221177.db2.gz PADBPYBFUDDVBO-YDJIHCHBSA-N -1 0 479.514 3.643 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1 ZINC000102671090 130235140 /nfs/dbraw/zinc/23/51/40/130235140.db2.gz OPSBYEDMBVNANY-ZVRPETLXSA-N -1 0 451.479 3.935 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102729921 130273885 /nfs/dbraw/zinc/27/38/85/130273885.db2.gz SOESZWLVGJEDKS-IBOXJLQUSA-N -1 0 456.451 3.905 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102798815 130307415 /nfs/dbraw/zinc/30/74/15/130307415.db2.gz JXQFCQNYVZBVIK-WOOAAIBNSA-N -1 0 452.488 3.882 50 30 JHEARM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000012342724 518331149 /nfs/dbraw/zinc/33/11/49/518331149.db2.gz SYTVSYICEVISFG-ULJHMMPZSA-N -1 0 452.466 3.944 50 30 JHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O ZINC000008854657 518838478 /nfs/dbraw/zinc/83/84/78/518838478.db2.gz ODDROVCFKKSTJG-BOPFTXTBSA-N -1 0 459.271 3.815 50 30 JHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC ZINC000001053331 519126332 /nfs/dbraw/zinc/12/63/32/519126332.db2.gz XJTSXNLZHDKJFS-LICLKQGHSA-N -1 0 471.307 3.861 50 30 JHEARM CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)c1 ZINC000009305556 520805876 /nfs/dbraw/zinc/80/58/76/520805876.db2.gz QWMMMLNUGXEAFT-CDYFAGBUSA-N -1 0 454.504 3.951 50 30 JHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(I)c1O ZINC000015931924 521968005 /nfs/dbraw/zinc/96/80/05/521968005.db2.gz LZCIVNPPGMHJBR-ZSOIEALJSA-N -1 0 496.282 3.595 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C ZINC000009462156 522423791 /nfs/dbraw/zinc/42/37/91/522423791.db2.gz JWQDTDIJPQHSFY-INIZCTEOSA-N -1 0 454.460 3.623 50 30 JHEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000009058695 523425143 /nfs/dbraw/zinc/42/51/43/523425143.db2.gz FVTFSEDTXPQTHO-UTWPHBJQSA-N -1 0 489.480 3.641 50 30 biogenic JHEARM COc1ccc([C@@H]2C3=C(CCCC3=O)N=C3N=C(SCc4ccc(C(=O)[O-])cc4)NN32)cc1OC ZINC000009856561 525227521 /nfs/dbraw/zinc/22/75/21/525227521.db2.gz HGFTXAMXLPTBOW-JOCHJYFZSA-N -1 0 492.557 3.929 50 30 JHEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000009434540 525466024 /nfs/dbraw/zinc/46/60/24/525466024.db2.gz LOJFYGTUWSGHNJ-NKFKGCMQSA-N -1 0 481.450 3.826 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009244356 527315637 /nfs/dbraw/zinc/31/56/37/527315637.db2.gz DIKHBCMCTVJBET-FQEVSTJZSA-N -1 0 468.918 3.770 50 30 JHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=O ZINC000009763631 527631220 /nfs/dbraw/zinc/63/12/20/527631220.db2.gz YJXWOMPOFGLLDC-QPCOYWRUSA-N -1 0 452.319 3.969 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1 ZINC000102859898 536854649 /nfs/dbraw/zinc/85/46/49/536854649.db2.gz CSHBJLARDOWBQX-LFVOPCPISA-N -1 0 460.324 3.834 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)[O-])c(OC)c1 ZINC000000797860 553783171 /nfs/dbraw/zinc/78/31/71/553783171.db2.gz ZQKKALIAPNPBNU-LJQANCHMSA-N -1 0 469.877 3.553 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002884033 554405265 /nfs/dbraw/zinc/40/52/65/554405265.db2.gz GFDXCMPBCNHJHJ-XNTDXEJSSA-N -1 0 461.312 3.984 50 30 JHEARM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000008436869 554588024 /nfs/dbraw/zinc/58/80/24/554588024.db2.gz UIONQUDOAOHTBX-PDGQHHTCSA-N -1 0 455.488 3.702 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836176 554735850 /nfs/dbraw/zinc/73/58/50/554735850.db2.gz OKQAGRZBGCMFND-MRXNPFEDSA-N -1 0 483.458 3.912 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857446 554754049 /nfs/dbraw/zinc/75/40/49/554754049.db2.gz SWUGBSXLTYZFFF-QFIPXVFZSA-N -1 0 467.474 3.647 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009329027 555100030 /nfs/dbraw/zinc/10/00/30/555100030.db2.gz CJDXMEZNQPGKSA-MRXNPFEDSA-N -1 0 475.251 3.836 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C ZINC000009463937 555234955 /nfs/dbraw/zinc/23/49/55/555234955.db2.gz ORQKRUGODQYKIC-QGZVFWFLSA-N -1 0 468.487 3.931 50 30 JHEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2CC)cc1 ZINC000013424098 555398182 /nfs/dbraw/zinc/39/81/82/555398182.db2.gz HKVJLASUVIHRHM-LIJORCRASA-N -1 0 469.519 3.542 50 30 JHEARM CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1 ZINC000013544804 555489780 /nfs/dbraw/zinc/48/97/80/555489780.db2.gz BCUOYMPIZXYQBA-RIDKEVFESA-N -1 0 461.927 3.714 50 30 JHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c(OC)c1 ZINC000013638617 555546124 /nfs/dbraw/zinc/54/61/24/555546124.db2.gz WHFLELXOWJDHAS-VAWYXSNFSA-N -1 0 468.535 3.720 50 30 JHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000014010697 555670048 /nfs/dbraw/zinc/67/00/48/555670048.db2.gz SUQRTRMXAUVLGK-YBEGLDIGSA-N -1 0 457.280 3.689 50 30 JHEARM CCCc1nnc(NC(=O)[C@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[n-]2)s1 ZINC000020595922 555839012 /nfs/dbraw/zinc/83/90/12/555839012.db2.gz FNEZEZJZUAKKMC-INIZCTEOSA-N -1 0 483.623 3.688 50 30 JHEARM Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000000579000 562918013 /nfs/dbraw/zinc/91/80/13/562918013.db2.gz YWCLDDLVLSQGSZ-JOCHJYFZSA-N -1 0 464.568 3.912 50 30 investigational JHEARM O=c1[n-]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000008691577 562954147 /nfs/dbraw/zinc/95/41/47/562954147.db2.gz DXJJUAJAYPLCIW-UHFFFAOYSA-N -1 0 490.310 3.996 50 30 JHEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036462 569653441 /nfs/dbraw/zinc/65/34/41/569653441.db2.gz YXPHGVCGBMYRBU-UHFFFAOYSA-N -1 0 469.592 3.674 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)[O-] ZINC000100215582 569755626 /nfs/dbraw/zinc/75/56/26/569755626.db2.gz DXGBYWRSUJBUJJ-IBGZPJMESA-N -1 0 484.302 3.654 50 30 JHEARM COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C(=O)[O-])cc3)c3ccccc3C2=O)cc1 ZINC000100919209 569775908 /nfs/dbraw/zinc/77/59/08/569775908.db2.gz BTBGSWUTOUVBTF-MEFGMAGPSA-N -1 0 490.493 3.542 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101766439 569804818 /nfs/dbraw/zinc/80/48/18/569804818.db2.gz GLLGLMIISJCHQC-HXUWFJFHSA-N -1 0 465.531 3.803 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O ZINC000101766467 569804833 /nfs/dbraw/zinc/80/48/33/569804833.db2.gz GXFCVXLDMDYHAD-IBGZPJMESA-N -1 0 451.504 3.500 50 30 JHEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC ZINC000102048648 569809262 /nfs/dbraw/zinc/80/92/62/569809262.db2.gz AABXANNMCXLMIW-YWZLYKJASA-N -1 0 461.474 3.789 50 30 JHEARM Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(F)c(C)c3)c2)cc1 ZINC000040129742 569816989 /nfs/dbraw/zinc/81/69/89/569816989.db2.gz LFNMEZQTUSLOIE-UHFFFAOYSA-N -1 0 476.551 3.961 50 30 JHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000109713008 569860658 /nfs/dbraw/zinc/86/06/58/569860658.db2.gz LOVMEKIWPAZSAZ-XLIONFOSSA-N -1 0 474.502 3.675 50 30 JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cccc4[nH]ccc43)C1=O)O2 ZINC000253413446 570098205 /nfs/dbraw/zinc/09/82/05/570098205.db2.gz UULIHECFFBQFEQ-PGSXWIQSSA-N -1 0 472.497 3.840 50 30 biogenic JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000006458934 194427786 /nfs/dbraw/zinc/42/77/86/194427786.db2.gz VZJSQVMAEFFDKE-JOCHJYFZSA-N -1 0 498.488 3.835 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102493030 130147667 /nfs/dbraw/zinc/14/76/67/130147667.db2.gz NXCXBKANBUNLKU-UYTDBDHRSA-N -1 0 452.404 3.586 50 30 JHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603146 130221380 /nfs/dbraw/zinc/22/13/80/130221380.db2.gz PADBPYBFUDDVBO-NHFXJNLRSA-N -1 0 479.514 3.643 50 30 JHEARM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102689484 130237159 /nfs/dbraw/zinc/23/71/59/130237159.db2.gz KGSQRODQLJGNCO-NHFXJNLRSA-N -1 0 463.515 3.806 50 30 JHEARM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102689479 130237230 /nfs/dbraw/zinc/23/72/30/130237230.db2.gz KGSQRODQLJGNCO-YDJIHCHBSA-N -1 0 463.515 3.806 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102804112 130311818 /nfs/dbraw/zinc/31/18/18/130311818.db2.gz XQAIEKRKHUCXKM-GHNGSUTGSA-N -1 0 464.499 3.873 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102879541 130354924 /nfs/dbraw/zinc/35/49/24/130354924.db2.gz YTRYBKCLZPBPJS-UYTDBDHRSA-N -1 0 483.458 3.756 50 30 JHEARM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)nc1 ZINC000033138563 518938522 /nfs/dbraw/zinc/93/85/22/518938522.db2.gz LAKLVDNTTAWGDI-UHFFFAOYSA-N -1 0 485.587 3.967 50 30 JHEARM CCOc1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000009763556 520861338 /nfs/dbraw/zinc/86/13/38/520861338.db2.gz JMPFTXXNSSQAAR-NVWMPKGRSA-N -1 0 458.536 3.751 50 30 JHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009089126 521239103 /nfs/dbraw/zinc/23/91/03/521239103.db2.gz NNVBOQNTDDWHHU-HXUWFJFHSA-N -1 0 479.514 3.799 50 30 JHEARM CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000021658745 521391038 /nfs/dbraw/zinc/39/10/38/521391038.db2.gz SLCSVMHOBOHIDV-UHFFFAOYSA-N -1 0 468.560 3.894 50 30 JHEARM COc1cc(C2=NO[C@](CC(=O)[O-])(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC#N ZINC000015972454 522309291 /nfs/dbraw/zinc/30/92/91/522309291.db2.gz XIMUMLHQCWEPJD-JOCHJYFZSA-N -1 0 457.870 3.536 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C ZINC000016730333 522419814 /nfs/dbraw/zinc/41/98/14/522419814.db2.gz WATPPAHMVQOMGC-QGZVFWFLSA-N -1 0 467.478 3.864 50 30 JHEARM COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002089378 554034105 /nfs/dbraw/zinc/03/41/05/554034105.db2.gz JCTAELIBAHONMA-NKASUYJDSA-N -1 0 497.573 3.618 50 30 JHEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc2c(c1)OCO2 ZINC000006101718 554505324 /nfs/dbraw/zinc/50/53/24/554505324.db2.gz ILSIFEBTQDBMMR-VAWYXSNFSA-N -1 0 474.498 3.968 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C ZINC000008738474 554640124 /nfs/dbraw/zinc/64/01/24/554640124.db2.gz OZZALGZSKVHYBT-QGZVFWFLSA-N -1 0 468.487 3.931 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836887 554737394 /nfs/dbraw/zinc/73/73/94/554737394.db2.gz WVRKLZILKHDYAM-INIZCTEOSA-N -1 0 483.458 3.831 50 30 JHEARM C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000008845866 554743905 /nfs/dbraw/zinc/74/39/05/554743905.db2.gz XDJJWAGZBPYWAX-UHFFFAOYSA-N -1 0 476.971 3.560 50 30 JHEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013387778 555393818 /nfs/dbraw/zinc/39/38/18/555393818.db2.gz MGDASBQBPSQSQX-JOCHJYFZSA-N -1 0 453.491 3.927 50 30 JHEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1=O ZINC000013573762 555512137 /nfs/dbraw/zinc/51/21/37/555512137.db2.gz CPKUPFJWTAHYKW-OOAXWGSJSA-N -1 0 461.934 3.829 50 30 JHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175592 555681663 /nfs/dbraw/zinc/68/16/63/555681663.db2.gz UXRVTKZRVXCELC-DYVFJYSZSA-N -1 0 482.489 3.721 50 30 JHEARM C=CCn1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c2nc3ccccc3nc21 ZINC000017837804 556268480 /nfs/dbraw/zinc/26/84/80/556268480.db2.gz CGYIMFFQCQBMLK-UHFFFAOYSA-N -1 0 481.490 3.656 50 30 JHEARM COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000018195883 556302744 /nfs/dbraw/zinc/30/27/44/556302744.db2.gz JPEAZKBDVMNROQ-IBGZPJMESA-N -1 0 476.489 3.989 50 30 JHEARM Cc1ccc(Cc2c(SCC(=O)[O-])nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)cc1 ZINC000013129742 556353683 /nfs/dbraw/zinc/35/36/83/556353683.db2.gz PYVILYDLBSWDCC-UHFFFAOYSA-N -1 0 462.579 3.732 50 30 JHEARM O=C([O-])c1ccccc1NC(=S)N[C@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl ZINC000008672688 562949988 /nfs/dbraw/zinc/94/99/88/562949988.db2.gz BNVBSMSTBHBPOG-INIZCTEOSA-N -1 0 476.769 3.783 50 30 JHEARM CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)[O-])C2=C1CCCC2=O ZINC000008461835 569591799 /nfs/dbraw/zinc/59/17/99/569591799.db2.gz FILGLJILLSAIJW-UHFFFAOYSA-N -1 0 460.324 3.956 50 30 JHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc([O-])c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000034860080 569667754 /nfs/dbraw/zinc/66/77/54/569667754.db2.gz FKDXXHIBLIJDAI-FQEVSTJZSA-N -1 0 451.464 3.875 50 30 JHEARM C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191556 569700024 /nfs/dbraw/zinc/70/00/24/569700024.db2.gz DXBMLCDGYIUFPF-UHFFFAOYSA-N -1 0 497.602 3.796 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000100428085 569760504 /nfs/dbraw/zinc/76/05/04/569760504.db2.gz ICJWJRAPLJYSJK-NHFXJNLRSA-N -1 0 468.918 3.614 50 30 JHEARM Cc1ccc(NS(=O)(=O)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(F)cc3F)c2)cc1 ZINC000040129711 569816943 /nfs/dbraw/zinc/81/69/43/569816943.db2.gz GCMVZGBFCXPRTL-UHFFFAOYSA-N -1 0 466.487 3.768 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)nc1C ZINC000103930381 569839424 /nfs/dbraw/zinc/83/94/24/569839424.db2.gz DQEOXKJLTWCJEB-IBOXJLQUSA-N -1 0 456.451 3.987 50 30 JHEARM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252678918 570094151 /nfs/dbraw/zinc/09/41/51/570094151.db2.gz HQERXKITKAPPQZ-KYJYDYNVSA-N -1 0 484.637 3.912 50 30 biogenic JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1 ZINC000102597256 130219669 /nfs/dbraw/zinc/21/96/69/130219669.db2.gz MYKJNCJMGIGVHP-LDQGIYSBSA-N -1 0 451.479 3.935 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C ZINC000102711563 130258180 /nfs/dbraw/zinc/25/81/80/130258180.db2.gz PIOMNIQRFXRHOI-UYTDBDHRSA-N -1 0 470.528 3.935 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000102805716 130313086 /nfs/dbraw/zinc/31/30/86/130313086.db2.gz ODCJEKZNEHKSHY-SELCWUDQSA-N -1 0 498.513 3.783 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 ZINC000009281473 519025252 /nfs/dbraw/zinc/02/52/52/519025252.db2.gz ZCHGMAVDHQDKNZ-IBGZPJMESA-N -1 0 491.525 3.981 50 30 JHEARM COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000009311681 521968309 /nfs/dbraw/zinc/96/83/09/521968309.db2.gz XRXWCDHZBPKTHL-AUWJEWJLSA-N -1 0 450.270 3.963 50 30 JHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000009108686 522000733 /nfs/dbraw/zinc/00/07/33/522000733.db2.gz UTAMWOQDFXNTEH-SSDVNMTOSA-N -1 0 460.512 3.541 50 30 JHEARM CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Br)cc1 ZINC000009846462 523723492 /nfs/dbraw/zinc/72/34/92/523723492.db2.gz SFLJFYGNJMCPCI-GTOLFZDISA-N -1 0 462.325 3.737 50 30 JHEARM COc1ccc(Sc2cc3c(cc2[N-]S(=O)(=O)c2ccc(C#N)cc2)n(C)c(=O)n3C)cc1 ZINC000045941211 525113336 /nfs/dbraw/zinc/11/33/36/525113336.db2.gz RQMKSNRQMMVFSB-UHFFFAOYSA-N -1 0 480.571 3.709 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000009272853 525389035 /nfs/dbraw/zinc/38/90/35/525389035.db2.gz WYLAJMRXLAMUCL-QFIPXVFZSA-N -1 0 453.491 3.927 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1 ZINC000009442489 526426190 /nfs/dbraw/zinc/42/61/90/526426190.db2.gz UAUZOUZCEZYAGG-XJKSGUPXSA-N -1 0 496.010 3.559 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000001155985 553919018 /nfs/dbraw/zinc/91/90/18/553919018.db2.gz PRHTZWHLCPWTEQ-FATZIPQQSA-N -1 0 494.500 3.852 50 30 JHEARM CCOC(=O)C(C#N)=N[N-]c1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC ZINC000001196040 553931086 /nfs/dbraw/zinc/93/10/86/553931086.db2.gz QLKMGZLHANBOOA-YZSQISJMSA-N -1 0 463.277 3.887 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845739 554743726 /nfs/dbraw/zinc/74/37/26/554743726.db2.gz KLKGKOPMLNQKLF-WLRWDXFRSA-N -1 0 478.486 3.861 50 30 JHEARM CCOC(=O)c1ccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000009440695 555211221 /nfs/dbraw/zinc/21/12/21/555211221.db2.gz APASMWJZMIXBDW-UHFFFAOYSA-N -1 0 467.275 3.585 50 30 JHEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Br)cc1 ZINC000013423887 555397521 /nfs/dbraw/zinc/39/75/21/555397521.db2.gz JBJHRNQJFZNFQQ-RHNCAKJLSA-N -1 0 462.325 3.737 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019882515 555527615 /nfs/dbraw/zinc/52/76/15/555527615.db2.gz FRPQEMMUPCLDLI-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013688288 555581410 /nfs/dbraw/zinc/58/14/10/555581410.db2.gz AXXTXFPIZCXIHR-CILNGMPWSA-N -1 0 451.426 3.994 50 30 JHEARM COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)[O-] ZINC000013915171 555647003 /nfs/dbraw/zinc/64/70/03/555647003.db2.gz UWGAHRWJGIAEKU-LZYBPNLTSA-N -1 0 463.309 3.813 50 30 JHEARM COc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(NCc3ccco3)[nH]2)cc1 ZINC000023550216 556077801 /nfs/dbraw/zinc/07/78/01/556077801.db2.gz KJWHNJQPQUPCPP-MSXFZWOLSA-N -1 0 476.453 3.889 50 30 JHEARM COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c1 ZINC000012889003 556124665 /nfs/dbraw/zinc/12/46/65/556124665.db2.gz UZPDFYPJJPCRAZ-ITIZVALFSA-N -1 0 489.480 3.641 50 30 biogenic JHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000034764227 569658294 /nfs/dbraw/zinc/65/82/94/569658294.db2.gz VFFRRGNDWFPEHH-UHFFFAOYSA-N -1 0 492.576 3.850 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(N(C)C(C)=O)cc4)c3=O)n2)cc1 ZINC000100341598 569757697 /nfs/dbraw/zinc/75/76/97/569757697.db2.gz PTIKXKQYZWOEPS-YYADALCUSA-N -1 0 462.535 3.992 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101494934 569800035 /nfs/dbraw/zinc/80/00/35/569800035.db2.gz CFGOXICWZDQQFH-FQEVSTJZSA-N -1 0 495.557 3.812 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C ZINC000102929537 569827823 /nfs/dbraw/zinc/82/78/23/569827823.db2.gz WOLYQVHFSQXHKZ-WOOAAIBNSA-N -1 0 493.541 3.967 50 30 JHEARM CC(/C=C\c1ccc(N(C)C)cc1)=NN1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000252625291 570088262 /nfs/dbraw/zinc/08/82/62/570088262.db2.gz QGSFREPROQEGDZ-ZTDPLGBESA-N -1 0 479.562 3.747 50 30 JHEARM CN1C(=O)/C(=C\c2ccc(O)c(I)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252628641 570088886 /nfs/dbraw/zinc/08/88/86/570088886.db2.gz SUXXDTXZQVOFEY-VPDARHJXSA-N -1 0 480.283 3.929 50 30 JHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1C ZINC000002754832 194165455 /nfs/dbraw/zinc/16/54/55/194165455.db2.gz LJUBPXHISILQNX-UHFFFAOYSA-N -1 0 463.331 3.864 50 30 JHEARM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002946008 194176011 /nfs/dbraw/zinc/17/60/11/194176011.db2.gz XBRIJXAAVQROFC-GZTJUZNOSA-N -1 0 483.318 3.835 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008441431 194448754 /nfs/dbraw/zinc/44/87/54/194448754.db2.gz PGYIJCDGPJKNJR-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM CCN(CC)S(=O)(=O)c1ccc(C(C#N)=C([O-])c2cc3cc([N+](=O)[O-])ccc3s2)nc1 ZINC000058140263 195366752 /nfs/dbraw/zinc/36/67/52/195366752.db2.gz ZYHRJLVWJWXWAU-MRXNPFEDSA-N -1 0 458.521 3.725 50 30 JHEARM COc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1 ZINC000102205898 130114972 /nfs/dbraw/zinc/11/49/72/130114972.db2.gz HWQPORFDKOBFGZ-QLYXXIJNSA-N -1 0 462.483 3.764 50 30 JHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102694538 130240829 /nfs/dbraw/zinc/24/08/29/130240829.db2.gz FELJYNJYZALION-HOGKFDNTSA-N -1 0 480.473 3.644 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102800000 130309162 /nfs/dbraw/zinc/30/91/62/130309162.db2.gz HQELHNSASIJGFT-YDJIHCHBSA-N -1 0 481.530 3.889 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102803919 130311428 /nfs/dbraw/zinc/31/14/28/130311428.db2.gz ZPXKNRNTDJARHH-SELCWUDQSA-N -1 0 456.476 3.697 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102884601 130365572 /nfs/dbraw/zinc/36/55/72/130365572.db2.gz QJCOCSNBMVTLPN-XIGQLOAZSA-N -1 0 475.251 3.679 50 30 JHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[n-]2)cc1OC ZINC000034767467 518709318 /nfs/dbraw/zinc/70/93/18/518709318.db2.gz XIKKTBFPARZTOC-UHFFFAOYSA-N -1 0 452.486 3.596 50 30 JHEARM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000019877709 519001127 /nfs/dbraw/zinc/00/11/27/519001127.db2.gz KNQJKUKLDOOCQJ-XNTDXEJSSA-N -1 0 473.348 3.854 50 30 JHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)Nc1ccccc1-2 ZINC000009601796 519092849 /nfs/dbraw/zinc/09/28/49/519092849.db2.gz FBESGSVUGIUQGP-HXUWFJFHSA-N -1 0 452.492 3.792 50 30 JHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175590 520783146 /nfs/dbraw/zinc/78/31/46/520783146.db2.gz UXRVTKZRVXCELC-SUMWQHHRSA-N -1 0 482.489 3.721 50 30 JHEARM CCOC(=O)NC1([N-]c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2)Oc2ccccc2O1 ZINC000002689751 520973358 /nfs/dbraw/zinc/97/33/58/520973358.db2.gz WCQOPHPEXDEFJN-UHFFFAOYSA-N -1 0 494.419 3.533 50 30 JHEARM COc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc(OC)c1OC ZINC000012276157 521970517 /nfs/dbraw/zinc/97/05/17/521970517.db2.gz NQTMQELYBXTVTJ-IJNIUXFBSA-N -1 0 475.504 3.562 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009071451 522418491 /nfs/dbraw/zinc/41/84/91/522418491.db2.gz JTGIBAUWTAEJFN-INIZCTEOSA-N -1 0 483.458 3.831 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C ZINC000009507982 522423522 /nfs/dbraw/zinc/42/35/22/522423522.db2.gz ORQKRUGODQYKIC-KRWDZBQOSA-N -1 0 468.487 3.931 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)nc1C ZINC000016806141 522424163 /nfs/dbraw/zinc/42/41/63/522424163.db2.gz BLMIKROQKWMVOU-BLVKFPJESA-N -1 0 491.525 3.739 50 30 JHEARM COc1ccc(-c2cnc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4OC)c3=O)s2)cc1 ZINC000009679485 523147518 /nfs/dbraw/zinc/14/75/18/523147518.db2.gz BKTFFIREZTZBKY-CLCOLTQESA-N -1 0 466.479 3.926 50 30 JHEARM CN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000003671561 524038244 /nfs/dbraw/zinc/03/82/44/524038244.db2.gz YSZAEKRWZZYNMO-OAHLLOKOSA-N -1 0 483.880 3.825 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009969586 526355043 /nfs/dbraw/zinc/35/50/43/526355043.db2.gz NQWGJSAFDFJXIF-KRWDZBQOSA-N -1 0 454.439 3.985 50 30 JHEARM N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000015931953 526472739 /nfs/dbraw/zinc/47/27/39/526472739.db2.gz BNNSNMUCQUMSQL-YBEGLDIGSA-N -1 0 458.293 3.941 50 30 JHEARM NS(=O)(=O)c1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000013775307 527306050 /nfs/dbraw/zinc/30/60/50/527306050.db2.gz WUVKSRLPDDNQFV-NUGSKGIGSA-N -1 0 467.454 3.604 50 30 JHEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008846454 527617446 /nfs/dbraw/zinc/61/74/46/527617446.db2.gz APXCVKRTGDEGAU-JOCHJYFZSA-N -1 0 474.425 3.841 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(I)cc1 ZINC000102500389 536853411 /nfs/dbraw/zinc/85/34/11/536853411.db2.gz ISHXDOJVAYWSQZ-SELCWUDQSA-N -1 0 477.298 3.668 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 ZINC000102505042 536854969 /nfs/dbraw/zinc/85/49/69/536854969.db2.gz DWKMBMKWPSKSFP-LFVOPCPISA-N -1 0 460.324 3.834 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000001155987 553918956 /nfs/dbraw/zinc/91/89/56/553918956.db2.gz PRHTZWHLCPWTEQ-PSLXWICFSA-N -1 0 494.500 3.852 50 30 JHEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nn1 ZINC000001507102 553977620 /nfs/dbraw/zinc/97/76/20/553977620.db2.gz ATLUMTILOLOBPF-RGVLZGJSSA-N -1 0 463.313 3.505 50 30 JHEARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1 ZINC000008914351 554807431 /nfs/dbraw/zinc/80/74/31/554807431.db2.gz ZTXIFELEUXAYJX-VOTSOKGWSA-N -1 0 499.277 3.776 50 30 JHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC ZINC000013146040 555344387 /nfs/dbraw/zinc/34/43/87/555344387.db2.gz BYRGUMUJINHYPQ-KRWDZBQOSA-N -1 0 471.560 3.568 50 30 JHEARM COc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2 ZINC000019890706 555530114 /nfs/dbraw/zinc/53/01/14/555530114.db2.gz VWFWUWYMJNATMR-UHFFFAOYSA-N -1 0 460.324 3.956 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000019943806 555561963 /nfs/dbraw/zinc/56/19/63/555561963.db2.gz CDAKRYFWDCSFBS-ODXCJYRJSA-N -1 0 470.503 3.905 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309449 555766551 /nfs/dbraw/zinc/76/65/51/555766551.db2.gz JAAGLYDVHAFTQH-RUZDIDTESA-N -1 0 494.588 3.825 50 30 JHEARM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@@H](O)CO ZINC000014880758 555840920 /nfs/dbraw/zinc/84/09/20/555840920.db2.gz BVJSKAUUFXBDOB-LEWJYISDSA-N -1 0 484.567 3.859 50 30 in-vitro JHEARM CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961689 556578651 /nfs/dbraw/zinc/57/86/51/556578651.db2.gz YLXFPXXCNFLDFW-UHFFFAOYSA-N -1 0 470.595 3.519 50 30 JHEARM COc1cccc(C=Nn2c(=O)c(C)n[n-]c2=S)c1OCc1ccc(Br)cc1 ZINC000008717596 569596681 /nfs/dbraw/zinc/59/66/81/569596681.db2.gz QVDRMGNXUJQSBE-UFFVCSGVSA-N -1 0 461.341 3.842 50 30 JHEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000008722306 569598867 /nfs/dbraw/zinc/59/88/67/569598867.db2.gz ZOWZPXLZRKIGOC-ZLAIJAOWSA-N -1 0 482.345 3.977 50 30 JHEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1 ZINC000033010414 569616752 /nfs/dbraw/zinc/61/67/52/569616752.db2.gz FVOKFRRHDIFFIW-UHFFFAOYSA-N -1 0 463.925 3.874 50 30 JHEARM Cc1oc2c(c1C)c(C)cc1oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(C)c21 ZINC000082059789 569707951 /nfs/dbraw/zinc/70/79/51/569707951.db2.gz HVOOGRPYRLXYIR-HNNXBMFYSA-N -1 0 457.483 3.588 50 30 biogenic JHEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 ZINC000100822385 569771577 /nfs/dbraw/zinc/77/15/77/569771577.db2.gz DFKKATRUOQOBHJ-QOMWVZHYSA-N -1 0 450.447 3.894 50 30 JHEARM COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2C1=O ZINC000100919202 569775761 /nfs/dbraw/zinc/77/57/61/569775761.db2.gz AEAJAFKVDVPSKY-MEFGMAGPSA-N -1 0 490.493 3.542 50 30 JHEARM CCOC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)CCc2c(C)nn(CC(C)C)c2C)cc1 ZINC000040129849 569816957 /nfs/dbraw/zinc/81/69/57/569816957.db2.gz UJMHATREJRIMHL-UHFFFAOYSA-N -1 0 464.588 3.680 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102864932 569825569 /nfs/dbraw/zinc/82/55/69/569825569.db2.gz AGJVWRRKCDYHQM-SELCWUDQSA-N -1 0 466.291 3.874 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C ZINC000102928075 569826992 /nfs/dbraw/zinc/82/69/92/569826992.db2.gz QQOXEKNYSTUYHP-HVESIFNPSA-N -1 0 468.487 3.774 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000103965133 569839631 /nfs/dbraw/zinc/83/96/31/569839631.db2.gz HQWBVNBECAMGSY-UGUGFTGJSA-N -1 0 483.517 3.779 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000104192609 569842747 /nfs/dbraw/zinc/84/27/47/569842747.db2.gz VHMKQMAHHJSPAN-IBOXJLQUSA-N -1 0 470.528 3.935 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)n1 ZINC000226373295 570037646 /nfs/dbraw/zinc/03/76/46/570037646.db2.gz UAUZOUZCEZYAGG-CJNGLKHVSA-N -1 0 496.010 3.559 50 30 JHEARM CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252628642 570088962 /nfs/dbraw/zinc/08/89/62/570088962.db2.gz SUXXDTXZQVOFEY-YMMLTTEXSA-N -1 0 480.283 3.929 50 30 JHEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c1 ZINC000252694549 570094790 /nfs/dbraw/zinc/09/47/90/570094790.db2.gz MAAWNBWDNYESKW-GSGGNARUSA-N -1 0 495.528 3.706 50 30 biogenic JHEARM Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)[N-]c1cc2c(cc1C#N)OCO2 ZINC000001421129 194117738 /nfs/dbraw/zinc/11/77/38/194117738.db2.gz YDCXCMZNXAGMMX-UHFFFAOYSA-N -1 0 490.946 3.882 50 30 JHEARM COc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(=O)(=O)[N-]c1cc2c(cc1C#N)OCO2 ZINC000001421300 194118039 /nfs/dbraw/zinc/11/80/39/194118039.db2.gz LWYXKICEIQPDEY-UHFFFAOYSA-N -1 0 476.470 3.813 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)s1 ZINC000102671085 130235114 /nfs/dbraw/zinc/23/51/14/130235114.db2.gz OPSBYEDMBVNANY-MPQPQKAGSA-N -1 0 451.479 3.935 50 30 JHEARM CCOc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Br)c1OC ZINC000009222748 520672891 /nfs/dbraw/zinc/67/28/91/520672891.db2.gz YEWMJBYRDGQFBN-LBPRGKRZSA-N -1 0 453.314 3.655 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000008892361 554780660 /nfs/dbraw/zinc/78/06/60/554780660.db2.gz NNDRJYNZOZFHGO-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000018197067 556303841 /nfs/dbraw/zinc/30/38/41/556303841.db2.gz WYYNEAPGGFOEFR-FVMDXXJSSA-N -1 0 454.464 3.757 50 30 JHEARM C#CCOc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221101 569738515 /nfs/dbraw/zinc/73/85/15/569738515.db2.gz BZSYOFRIFNMSGG-MRXNPFEDSA-N -1 0 486.432 3.735 50 30 biogenic JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000100428078 569760567 /nfs/dbraw/zinc/76/05/67/569760567.db2.gz ICJWJRAPLJYSJK-YDJIHCHBSA-N -1 0 468.918 3.614 50 30 JHEARM [O-]c1c(I)cc(I)cc1/C=N/c1ccccn1 ZINC000100460485 569761753 /nfs/dbraw/zinc/76/17/53/569761753.db2.gz UMJNRKBUSKBBPL-FRKPEAEDSA-N -1 0 450.017 3.747 50 30 JHEARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C ZINC000040129804 569816936 /nfs/dbraw/zinc/81/69/36/569816936.db2.gz VVRIFZMMTGZDKN-UHFFFAOYSA-N -1 0 471.539 3.550 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C ZINC000102928077 569826859 /nfs/dbraw/zinc/82/68/59/569826859.db2.gz QQOXEKNYSTUYHP-GROYHEBESA-N -1 0 468.487 3.774 50 30 JHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000109713012 569860688 /nfs/dbraw/zinc/86/06/88/569860688.db2.gz LOVMEKIWPAZSAZ-YLJYHZDGSA-N -1 0 474.502 3.675 50 30 JHEARM CCOC(=O)C(C#N)=N[N-]c1c(Br)cc(Br)cc1Br ZINC000252607006 570085661 /nfs/dbraw/zinc/08/56/61/570085661.db2.gz GXMNKFPMBJAHHP-UHFFFAOYSA-N -1 0 453.916 3.829 50 30 JHEARM COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000002979918 194193020 /nfs/dbraw/zinc/19/30/20/194193020.db2.gz UAVYLFQZLLLTHO-ZVHZXABRSA-N -1 0 454.504 3.593 50 30 JHEARM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000003381943 194309904 /nfs/dbraw/zinc/30/99/04/194309904.db2.gz FPRUVRPLPYCXBX-CQSZACIVSA-N -1 0 455.517 3.605 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102589926 130218355 /nfs/dbraw/zinc/21/83/55/130218355.db2.gz KRTVUFKRIXTDLJ-MJIMAAISSA-N -1 0 491.525 3.583 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102665664 130235019 /nfs/dbraw/zinc/23/50/19/130235019.db2.gz KRTVUFKRIXTDLJ-UHABRVIFSA-N -1 0 491.525 3.583 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102715833 130262060 /nfs/dbraw/zinc/26/20/60/130262060.db2.gz UGWMCTOJUIOWSA-JBCNATCCSA-N -1 0 462.458 3.795 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C ZINC000102804109 130311873 /nfs/dbraw/zinc/31/18/73/130311873.db2.gz XQAIEKRKHUCXKM-SELCWUDQSA-N -1 0 464.499 3.873 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000009311202 519014586 /nfs/dbraw/zinc/01/45/86/519014586.db2.gz UGJMJFPREHYHDR-MHWRWJLKSA-N -1 0 473.348 3.854 50 30 JHEARM C=CCn1c(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2[n-]c1=S ZINC000021918386 519198013 /nfs/dbraw/zinc/19/80/13/519198013.db2.gz JLHUDXKXJKOEKY-UHFFFAOYSA-N -1 0 476.480 3.601 50 30 JHEARM CC(C)C[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000082062036 519289787 /nfs/dbraw/zinc/28/97/87/519289787.db2.gz RWSJPESCUJCQNS-VQTJNVASSA-N -1 0 463.538 3.837 50 30 biogenic JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000008861111 523164414 /nfs/dbraw/zinc/16/44/14/523164414.db2.gz NYKBTIHRZLRUTC-NRSPTQNISA-N -1 0 459.531 3.566 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000009512376 523572159 /nfs/dbraw/zinc/57/21/59/523572159.db2.gz FXDFPSIHPSIKLK-QGZVFWFLSA-N -1 0 470.438 3.685 50 30 JHEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000015304299 523668616 /nfs/dbraw/zinc/66/86/16/523668616.db2.gz FNHQEYMREDRGCH-TZFGQJNGSA-N -1 0 453.451 3.540 50 30 JHEARM CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Br)cc1 ZINC000009850231 523726052 /nfs/dbraw/zinc/72/60/52/523726052.db2.gz UCNAMCDSNUKDNE-RHNCAKJLSA-N -1 0 462.325 3.737 50 30 JHEARM Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)[N-]c1cc2c(cc1C#N)OCO2 ZINC000012462418 526222785 /nfs/dbraw/zinc/22/27/85/526222785.db2.gz KJCXHCZMGNVFTP-UHFFFAOYSA-N -1 0 480.458 3.557 50 30 JHEARM [O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1Br ZINC000015015380 526321794 /nfs/dbraw/zinc/32/17/94/526321794.db2.gz NRMBDIGQNWHDGQ-GXHLCREISA-N -1 0 465.105 3.921 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)n1 ZINC000009254104 526400507 /nfs/dbraw/zinc/40/05/07/526400507.db2.gz ULCMYHVCSWHLLU-IBGZPJMESA-N -1 0 484.555 3.869 50 30 JHEARM N#CCCN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000009335146 526450201 /nfs/dbraw/zinc/45/02/01/526450201.db2.gz XAZSTGXYKPKHIY-UHFFFAOYSA-N -1 0 469.544 3.653 50 30 JHEARM Cn1c2cc([N-]S(=O)(=O)c3ccc(C#N)cc3)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941206 527097013 /nfs/dbraw/zinc/09/70/13/527097013.db2.gz YHDWMXDWRQFFHX-UHFFFAOYSA-N -1 0 468.535 3.840 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000009993275 527579070 /nfs/dbraw/zinc/57/90/70/527579070.db2.gz GERWFZGITRGHRF-OAQYLSRUSA-N -1 0 455.438 3.778 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2OC)cc1F ZINC000102748281 536569553 /nfs/dbraw/zinc/56/95/53/536569553.db2.gz CWCGSMNCTLBADS-SELCWUDQSA-N -1 0 455.467 3.629 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1 ZINC000102859895 536855254 /nfs/dbraw/zinc/85/52/54/536855254.db2.gz CSHBJLARDOWBQX-WOOAAIBNSA-N -1 0 460.324 3.834 50 30 JHEARM COc1cc2nc(C)n(/N=C/c3cc(Br)cc(Br)c3[O-])c(=O)c2cc1OC ZINC000001238781 553936996 /nfs/dbraw/zinc/93/69/96/553936996.db2.gz UMAIEZJCLOBLBG-ODCIPOBUSA-N -1 0 497.143 3.835 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001450479 553973691 /nfs/dbraw/zinc/97/36/91/553973691.db2.gz JYXDMKHGQABIDW-HXUWFJFHSA-N -1 0 468.437 3.931 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)cc1 ZINC000006460111 554542169 /nfs/dbraw/zinc/54/21/69/554542169.db2.gz YYHREMCVRFJEFP-HXUWFJFHSA-N -1 0 454.435 3.524 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006460124 554542413 /nfs/dbraw/zinc/54/24/13/554542413.db2.gz FZIMZWPSADROEL-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008738436 554640138 /nfs/dbraw/zinc/64/01/38/554640138.db2.gz AKBIGYBDXLJRPG-QHCPKHFHSA-N -1 0 483.517 3.936 50 30 biogenic JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845740 554743706 /nfs/dbraw/zinc/74/37/06/554743706.db2.gz KLKGKOPMLNQKLF-NSPYISDASA-N -1 0 478.486 3.861 50 30 JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008898994 554789807 /nfs/dbraw/zinc/78/98/07/554789807.db2.gz RDBMUXHULZJVKY-NHFXJNLRSA-N -1 0 461.345 3.747 50 30 JHEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 ZINC000008916830 554811357 /nfs/dbraw/zinc/81/13/57/554811357.db2.gz ABQHMMXXEGLJNI-UHFFFAOYSA-N -1 0 485.975 3.625 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)s1 ZINC000009190976 554962707 /nfs/dbraw/zinc/96/27/07/554962707.db2.gz UAJWKLDMPMXQFN-GOSISDBHSA-N -1 0 453.451 3.540 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013404085 555396664 /nfs/dbraw/zinc/39/66/64/555396664.db2.gz IRXLKVGIXLFTIB-NRFANRHFSA-N -1 0 482.445 3.547 50 30 JHEARM CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Br)cc1 ZINC000013423898 555397485 /nfs/dbraw/zinc/39/74/85/555397485.db2.gz QRYCGJWHGVGXQU-RHNCAKJLSA-N -1 0 462.325 3.737 50 30 JHEARM CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccccc1Cl ZINC000013544808 555489751 /nfs/dbraw/zinc/48/97/51/555489751.db2.gz QBRUIKYPTZKOAV-RIDKEVFESA-N -1 0 461.927 3.714 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4OC)c3=O)n2)cc1 ZINC000013940474 555651237 /nfs/dbraw/zinc/65/12/37/555651237.db2.gz LMQRBQCPCUBGNB-CLCOLTQESA-N -1 0 466.479 3.926 50 30 JHEARM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1ccccc1-n1ncc(C#N)c1N ZINC000024578341 556137115 /nfs/dbraw/zinc/13/71/15/556137115.db2.gz BWMVCTYGNPGLNZ-UHFFFAOYSA-N -1 0 482.747 3.551 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000017124129 556220720 /nfs/dbraw/zinc/22/07/20/556220720.db2.gz UPIGAHDLUGCWCP-SFHVURJKSA-N -1 0 479.514 3.733 50 30 JHEARM CCOC(=O)Cc1csc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000027024018 556271955 /nfs/dbraw/zinc/27/19/55/556271955.db2.gz DBYGZGVWEWBTSH-FQEVSTJZSA-N -1 0 493.497 3.940 50 30 JHEARM CCc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000027528241 556290087 /nfs/dbraw/zinc/29/00/87/556290087.db2.gz LYFJWHOFXUKKHX-YPKPFQOOSA-N -1 0 468.535 3.666 50 30 JHEARM COc1ccc(-c2cnc(-n3[n-]c(C)c([C@@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000106464839 569854236 /nfs/dbraw/zinc/85/42/36/569854236.db2.gz BDNWCJAXDOQPAR-NQIIRXRSSA-N -1 0 459.531 3.775 50 30 JHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000109713016 569860685 /nfs/dbraw/zinc/86/06/85/569860685.db2.gz LOVMEKIWPAZSAZ-PXNSSMCTSA-N -1 0 474.502 3.675 50 30 JHEARM CCN(CC)S(=O)(=O)c1ccc(C(C#N)=C([O-])c2cc3cc([N+](=O)[O-])ccc3s2)nc1 ZINC000058140273 195366539 /nfs/dbraw/zinc/36/65/39/195366539.db2.gz ZYHRJLVWJWXWAU-INIZCTEOSA-N -1 0 458.521 3.725 50 30 JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102489145 130142835 /nfs/dbraw/zinc/14/28/35/130142835.db2.gz RDBMUXHULZJVKY-YDJIHCHBSA-N -1 0 461.345 3.747 50 30 JHEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000102554591 130205022 /nfs/dbraw/zinc/20/50/22/130205022.db2.gz FNHQEYMREDRGCH-SLIIYKDFSA-N -1 0 453.451 3.540 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102800021 130308989 /nfs/dbraw/zinc/30/89/89/130308989.db2.gz MIUTZPFOPOTEJR-HVESIFNPSA-N -1 0 468.487 3.856 50 30 JHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102924997 130394972 /nfs/dbraw/zinc/39/49/72/130394972.db2.gz ZKWODYIIHTYNCS-VZCCSQPZSA-N -1 0 489.278 3.644 50 30 JHEARM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009311105 518316067 /nfs/dbraw/zinc/31/60/67/518316067.db2.gz CCOUJBINBVWXJT-LICLKQGHSA-N -1 0 483.318 3.753 50 30 JHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000002971042 518318950 /nfs/dbraw/zinc/31/89/50/518318950.db2.gz VWQJDRWUGZFBAF-DHDCSXOGSA-N -1 0 459.683 3.781 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009242674 522171070 /nfs/dbraw/zinc/17/10/70/522171070.db2.gz PBCWFIIRFHIKDS-ODXCJYRJSA-N -1 0 491.525 3.739 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)nc1C ZINC000016806142 522424064 /nfs/dbraw/zinc/42/40/64/522424064.db2.gz BLMIKROQKWMVOU-CWTRNNRKSA-N -1 0 491.525 3.739 50 30 JHEARM Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000009846045 524186860 /nfs/dbraw/zinc/18/68/60/524186860.db2.gz QDYACOCDEIIMJX-QGMBQPNBSA-N -1 0 462.163 3.846 50 30 JHEARM CSCC[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000082059026 525557365 /nfs/dbraw/zinc/55/73/65/525557365.db2.gz VNEKXOPNBTZWCO-PKOBYXMFSA-N -1 0 467.551 3.674 50 30 biogenic JHEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N4Cc5ccccc5C[C@H]4C(=O)[O-])ccc3C2=O)c1 ZINC000012885867 525767824 /nfs/dbraw/zinc/76/78/24/525767824.db2.gz UEBRRVYQTOVOPM-CPTLYDBWSA-N -1 0 485.492 3.728 50 30 biogenic JHEARM N#CC(=C([O-])c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000009282858 526493060 /nfs/dbraw/zinc/49/30/60/526493060.db2.gz WOSOXLQSJKFGSR-KRWDZBQOSA-N -1 0 489.525 3.599 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 ZINC000102505032 536854057 /nfs/dbraw/zinc/85/40/57/536854057.db2.gz DWKMBMKWPSKSFP-WOOAAIBNSA-N -1 0 460.324 3.834 50 30 JHEARM C=CCn1c(Sc2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])nnc1-c1cccc(OC)c1 ZINC000008781034 554677990 /nfs/dbraw/zinc/67/79/90/554677990.db2.gz ACJIBEAKDBFLQY-UHFFFAOYSA-N -1 0 457.424 3.806 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4OC)c3=O)n2)cc1 ZINC000013898974 555645472 /nfs/dbraw/zinc/64/54/72/555645472.db2.gz GSTWHMCARYMWJY-CLCOLTQESA-N -1 0 466.479 3.926 50 30 JHEARM CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020573045 555824515 /nfs/dbraw/zinc/82/45/15/555824515.db2.gz SMQVITHOHWDMSF-IBGZPJMESA-N -1 0 478.534 3.792 50 30 JHEARM CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020573043 555824527 /nfs/dbraw/zinc/82/45/27/555824527.db2.gz SMQVITHOHWDMSF-LJQANCHMSA-N -1 0 478.534 3.792 50 30 JHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1O ZINC000022135433 555880722 /nfs/dbraw/zinc/88/07/22/555880722.db2.gz DHPGTHZFTPCQMO-CXUHLZMHSA-N -1 0 473.348 3.723 50 30 JHEARM N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000032961979 569602757 /nfs/dbraw/zinc/60/27/57/569602757.db2.gz ITTAWTAXPRWMNL-UHFFFAOYSA-N -1 0 483.377 3.528 50 30 JHEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nc(OC)n1 ZINC000100005010 569751184 /nfs/dbraw/zinc/75/11/84/569751184.db2.gz PSOAMHBLZMLEFZ-SRZZPIQSSA-N -1 0 493.339 3.513 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495080 569800109 /nfs/dbraw/zinc/80/01/09/569800109.db2.gz FNNHBSZLGCCGJM-IBGZPJMESA-N -1 0 481.530 3.509 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102929328 569827691 /nfs/dbraw/zinc/82/76/91/569827691.db2.gz UWAMDPOYZYYKPI-LFVOPCPISA-N -1 0 494.525 3.969 50 30 JHEARM O=c1[n-]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(F)c1)N2 ZINC000053319518 569852408 /nfs/dbraw/zinc/85/24/08/569852408.db2.gz URVBBAPPEHQNFK-UHFFFAOYSA-N -1 0 490.310 3.996 50 30 JHEARM [O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1Br ZINC000252622269 570087558 /nfs/dbraw/zinc/08/75/58/570087558.db2.gz NRMBDIGQNWHDGQ-UHFFFAOYSA-N -1 0 465.105 3.921 50 30 JHEARM O=S(=O)([N-]Cc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)C(F)(F)F ZINC000263640112 570174004 /nfs/dbraw/zinc/17/40/04/570174004.db2.gz YDWLIQPFRSDRHV-UHFFFAOYSA-N -1 0 459.334 3.818 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000002919290 194169112 /nfs/dbraw/zinc/16/91/12/194169112.db2.gz SMWLQGFYEVPJOD-LFIBNONCSA-N -1 0 473.348 3.854 50 30 JHEARM CC(/C=C/c1ccc(N(C)C)cc1)=N/N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000008426685 194443928 /nfs/dbraw/zinc/44/39/28/194443928.db2.gz QGSFREPROQEGDZ-VGYSHTADSA-N -1 0 479.562 3.747 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102495546 130149738 /nfs/dbraw/zinc/14/97/38/130149738.db2.gz YPJLFXJZYHBSQG-MOBKVPTQSA-N -1 0 453.491 3.771 50 30 JHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102694544 130241016 /nfs/dbraw/zinc/24/10/16/130241016.db2.gz FELJYNJYZALION-MOBKVPTQSA-N -1 0 480.473 3.644 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102723044 130268403 /nfs/dbraw/zinc/26/84/03/130268403.db2.gz DXNSUZJWJIUHPZ-GROYHEBESA-N -1 0 498.513 3.783 50 30 JHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC ZINC000102741360 130285445 /nfs/dbraw/zinc/28/54/45/130285445.db2.gz VMDKAFGDYXSUFO-GHNGSUTGSA-N -1 0 455.467 3.629 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C ZINC000102804180 130311893 /nfs/dbraw/zinc/31/18/93/130311893.db2.gz JKFJYTHSBSLQPC-UYTDBDHRSA-N -1 0 456.451 3.905 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102876703 130349410 /nfs/dbraw/zinc/34/94/10/130349410.db2.gz JYJGCWSOTFTBBE-NHFXJNLRSA-N -1 0 459.882 3.644 50 30 JHEARM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000016156452 518315749 /nfs/dbraw/zinc/31/57/49/518315749.db2.gz CDEUYOHWKUNUHD-OQLLNIDSSA-N -1 0 455.810 3.776 50 30 JHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009089127 521267076 /nfs/dbraw/zinc/26/70/76/521267076.db2.gz NNVBOQNTDDWHHU-FQEVSTJZSA-N -1 0 479.514 3.799 50 30 JHEARM CCCc1cc(=O)[n-]c(N=C(NC(=O)c2ccc(Cl)cc2)Nc2ccc3c(c2)OCCO3)n1 ZINC000002848419 521342707 /nfs/dbraw/zinc/34/27/07/521342707.db2.gz SBOLTXKCBLLQTE-UHFFFAOYSA-N -1 0 467.913 3.677 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)nc1C ZINC000016806137 522422663 /nfs/dbraw/zinc/42/26/63/522422663.db2.gz BLMIKROQKWMVOU-BUXKBTBVSA-N -1 0 491.525 3.739 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000009243458 522422913 /nfs/dbraw/zinc/42/29/13/522422913.db2.gz RPVYMQMCPJRVKK-SFHVURJKSA-N -1 0 480.498 3.735 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020625199 523719445 /nfs/dbraw/zinc/71/94/45/523719445.db2.gz ZPTFREKWDVYJID-ZMOGYAJESA-N -1 0 466.534 3.604 50 30 JHEARM O=C(NOC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc(OC(F)F)cc1 ZINC000006146883 526842994 /nfs/dbraw/zinc/84/29/94/526842994.db2.gz RDLXRCQDAJKUBN-UHFFFAOYSA-N -1 0 468.459 3.652 50 30 JHEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C(/NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000006229110 527201996 /nfs/dbraw/zinc/20/19/96/527201996.db2.gz PKZBXCFPJJZZGS-UHFFFAOYSA-N -1 0 492.582 3.939 50 30 JHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001185954 553930582 /nfs/dbraw/zinc/93/05/82/553930582.db2.gz CJVVKQMWJMKFID-LDADJPATSA-N -1 0 464.344 3.868 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001450335 553973821 /nfs/dbraw/zinc/97/38/21/553973821.db2.gz ZRZKRMLWGHXOON-HXUWFJFHSA-N -1 0 465.418 3.691 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005354870 554488952 /nfs/dbraw/zinc/48/89/52/554488952.db2.gz RKXIJKLHLWWEJM-GOSISDBHSA-N -1 0 466.475 3.936 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845741 554743619 /nfs/dbraw/zinc/74/36/19/554743619.db2.gz KLKGKOPMLNQKLF-WYRIXSBYSA-N -1 0 478.486 3.861 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845706 554743680 /nfs/dbraw/zinc/74/36/80/554743680.db2.gz NMUUUVZKZNZJPB-NSPYISDASA-N -1 0 478.486 3.861 50 30 JHEARM COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000009468787 555249389 /nfs/dbraw/zinc/24/93/89/555249389.db2.gz QXXPJWIIGCXNNQ-UHFFFAOYSA-N -1 0 485.543 3.533 50 30 JHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC ZINC000013372205 555392959 /nfs/dbraw/zinc/39/29/59/555392959.db2.gz QKUQAJZGQJUVIU-VAWYXSNFSA-N -1 0 468.535 3.720 50 30 JHEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])c4ccccc4)ccc3C2=O)cc1 ZINC000013576826 555516173 /nfs/dbraw/zinc/51/61/73/555516173.db2.gz DIHVLYWBYFLGKD-JGTYQCAFSA-N -1 0 459.454 3.632 50 30 JHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175598 555681627 /nfs/dbraw/zinc/68/16/27/555681627.db2.gz CNBFMXIVPJCWEF-GOEBONIOSA-N -1 0 482.489 3.721 50 30 JHEARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O ZINC000012880972 556123642 /nfs/dbraw/zinc/12/36/42/556123642.db2.gz BTSASRKQLVLTGA-DZCITIIWSA-N -1 0 472.453 3.568 50 30 biogenic JHEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[n-]c1=S ZINC000032716492 556473348 /nfs/dbraw/zinc/47/33/48/556473348.db2.gz SCIGTYMZGDTVSN-UHFFFAOYSA-N -1 0 474.508 3.852 50 30 JHEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006393857 194425345 /nfs/dbraw/zinc/42/53/45/194425345.db2.gz KUUCOLKYYSVQRI-QFIPXVFZSA-N -1 0 481.505 3.884 50 30 JHEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459050 194427819 /nfs/dbraw/zinc/42/78/19/194427819.db2.gz NOJZBIKVIZBMON-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006460081 194428043 /nfs/dbraw/zinc/42/80/43/194428043.db2.gz INXHLXUDCFAWPZ-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102665663 130235048 /nfs/dbraw/zinc/23/50/48/130235048.db2.gz KRTVUFKRIXTDLJ-XKACAACRSA-N -1 0 491.525 3.583 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc(O)c2)nc1C ZINC000102692678 130239686 /nfs/dbraw/zinc/23/96/86/130239686.db2.gz KQNZKOMMSHUCMO-SELCWUDQSA-N -1 0 480.498 3.579 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000102886743 130367695 /nfs/dbraw/zinc/36/76/95/130367695.db2.gz NOAOIOYBPIOXDG-GHNGSUTGSA-N -1 0 480.498 3.579 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(O)cc2)nc1C ZINC000102886741 130367939 /nfs/dbraw/zinc/36/79/39/130367939.db2.gz NOAOIOYBPIOXDG-SELCWUDQSA-N -1 0 480.498 3.579 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102891281 130372791 /nfs/dbraw/zinc/37/27/91/130372791.db2.gz UQIOUXYIWUXGBH-IBOXJLQUSA-N -1 0 452.404 3.586 50 30 JHEARM O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1 ZINC000103898613 130666838 /nfs/dbraw/zinc/66/68/38/130666838.db2.gz DQKZQIJFSDLTJW-QURGRASLSA-N -1 0 464.455 3.592 50 30 JHEARM C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002972252 518316845 /nfs/dbraw/zinc/31/68/45/518316845.db2.gz UWVTVFOFGDBBEF-LICLKQGHSA-N -1 0 483.318 3.753 50 30 JHEARM C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000009544450 519252041 /nfs/dbraw/zinc/25/20/41/519252041.db2.gz YNPGEUOXLFJJPA-AWEZNQCLSA-N -1 0 451.504 3.603 50 30 JHEARM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O ZINC000002971953 520535967 /nfs/dbraw/zinc/53/59/67/520535967.db2.gz XEYLXLPCHWVQBK-XDHOZWIPSA-N -1 0 485.514 3.711 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009242839 520881912 /nfs/dbraw/zinc/88/19/12/520881912.db2.gz JNJLQAGMYWERFM-OAQYLSRUSA-N -1 0 450.447 3.879 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005357467 523572915 /nfs/dbraw/zinc/57/29/15/523572915.db2.gz WSGJQBRDCWQBKP-KRWDZBQOSA-N -1 0 452.448 3.546 50 30 JHEARM COc1ccc(CC/N=C(\[O-])Cc2c(C)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1 ZINC000009306743 523913806 /nfs/dbraw/zinc/91/38/06/523913806.db2.gz JFLHIAFTRZZMGN-UHFFFAOYSA-N -1 0 467.474 3.702 50 30 JHEARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2F)cc1 ZINC000022502359 524686596 /nfs/dbraw/zinc/68/65/96/524686596.db2.gz JEYIXWITERJYKX-HNNXBMFYSA-N -1 0 497.504 3.691 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000009109875 525214697 /nfs/dbraw/zinc/21/46/97/525214697.db2.gz QWRVZAFAQGXRSN-JBCNATCCSA-N -1 0 468.462 3.670 50 30 JHEARM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)c(C)c1 ZINC000009613474 525300002 /nfs/dbraw/zinc/30/00/02/525300002.db2.gz OZZSWWJSYIXKLM-UHFFFAOYSA-N -1 0 465.491 3.781 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009068707 526272340 /nfs/dbraw/zinc/27/23/40/526272340.db2.gz ATOACSSNSMLXCB-INIZCTEOSA-N -1 0 452.404 3.742 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000013404088 527578540 /nfs/dbraw/zinc/57/85/40/527578540.db2.gz IRXLKVGIXLFTIB-OAQYLSRUSA-N -1 0 482.445 3.547 50 30 JHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000009370455 527584221 /nfs/dbraw/zinc/58/42/21/527584221.db2.gz MAQQKBUAOFOUJP-GOSISDBHSA-N -1 0 489.278 3.800 50 30 JHEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)nc(OC)n1 ZINC000000934371 553872922 /nfs/dbraw/zinc/87/29/22/553872922.db2.gz KCVCAPULIHSKGP-ZVHZXABRSA-N -1 0 464.503 3.904 50 30 JHEARM COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1cccc2ccccc21 ZINC000001159138 553919759 /nfs/dbraw/zinc/91/97/59/553919759.db2.gz VQQIZEKNRSTLRZ-LHXREVONSA-N -1 0 463.515 3.824 50 30 JHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)c3C#N)cc2)n1 ZINC000006348548 554531827 /nfs/dbraw/zinc/53/18/27/554531827.db2.gz CJOYQVINQHITDY-UHFFFAOYSA-N -1 0 482.591 3.509 50 30 JHEARM N#Cc1ccc(Oc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009377547 555139190 /nfs/dbraw/zinc/13/91/90/555139190.db2.gz BKQWQEHGUPJOPB-UHFFFAOYSA-N -1 0 460.471 3.866 50 30 JHEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Br)cc1 ZINC000013423888 555397496 /nfs/dbraw/zinc/39/74/96/555397496.db2.gz JBJHRNQJFZNFQQ-GTOLFZDISA-N -1 0 462.325 3.737 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000019943801 555561929 /nfs/dbraw/zinc/56/19/29/555561929.db2.gz CDAKRYFWDCSFBS-MPBGBICISA-N -1 0 470.503 3.905 50 30 JHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175602 555681534 /nfs/dbraw/zinc/68/15/34/555681534.db2.gz CNBFMXIVPJCWEF-GDBMZVCRSA-N -1 0 482.489 3.721 50 30 JHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(F)cc1 ZINC000018117672 556290080 /nfs/dbraw/zinc/29/00/80/556290080.db2.gz CQGIBKWKFYKSHS-SFHVURJKSA-N -1 0 473.507 3.572 50 30 JHEARM O=c1[n-]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 ZINC000095537697 569726051 /nfs/dbraw/zinc/72/60/51/569726051.db2.gz ZWEUMCZZRMCVJD-UHFFFAOYSA-N -1 0 490.310 3.996 50 30 JHEARM CC(NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100140898 569753666 /nfs/dbraw/zinc/75/36/66/569753666.db2.gz IGNPBNCBFYUHTM-QFIPXVFZSA-N -1 0 490.556 3.800 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC(=O)[O-] ZINC000100215586 569755634 /nfs/dbraw/zinc/75/56/34/569755634.db2.gz DXGBYWRSUJBUJJ-LJQANCHMSA-N -1 0 484.302 3.654 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc([N+](=O)[O-])ccc4OC)c3=O)n2)cc1 ZINC000100527737 569763926 /nfs/dbraw/zinc/76/39/26/569763926.db2.gz LMQRBQCPCUBGNB-LYBHJNIJSA-N -1 0 466.479 3.926 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101766437 569804872 /nfs/dbraw/zinc/80/48/72/569804872.db2.gz GLLGLMIISJCHQC-FQEVSTJZSA-N -1 0 465.531 3.803 50 30 JHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000109713020 569860656 /nfs/dbraw/zinc/86/06/56/569860656.db2.gz LOVMEKIWPAZSAZ-FXAWDEMLSA-N -1 0 474.502 3.675 50 30 JHEARM COc1cc(/C=C2/SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000252613693 570086452 /nfs/dbraw/zinc/08/64/52/570086452.db2.gz JCTAELIBAHONMA-NQDGMBDOSA-N -1 0 497.573 3.618 50 30 JHEARM Brc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)oc1I ZINC000252625266 570088177 /nfs/dbraw/zinc/08/81/77/570088177.db2.gz QGIUCXAUFRVFKH-UHFFFAOYSA-N -1 0 483.067 3.912 50 30 JHEARM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252678919 570094184 /nfs/dbraw/zinc/09/41/84/570094184.db2.gz HQERXKITKAPPQZ-ZWDJFUCVSA-N -1 0 484.637 3.912 50 30 biogenic JHEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000253498651 570100650 /nfs/dbraw/zinc/10/06/50/570100650.db2.gz HZWGULSLCDETLM-GDNVQSSMSA-N -1 0 493.666 3.789 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)c3nc4ccccc4[nH]3)C1=O)O2 ZINC000263584911 570170825 /nfs/dbraw/zinc/17/08/25/570170825.db2.gz CATVBIMJPNCUQC-IBFXPSGJSA-N -1 0 487.512 3.796 50 30 biogenic JHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1 ZINC000102747225 130288012 /nfs/dbraw/zinc/28/80/12/130288012.db2.gz TUYVXAAAZJFPCT-HVESIFNPSA-N -1 0 455.492 3.898 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102799998 130308977 /nfs/dbraw/zinc/30/89/77/130308977.db2.gz HQELHNSASIJGFT-NHFXJNLRSA-N -1 0 481.530 3.889 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102862139 130333387 /nfs/dbraw/zinc/33/33/87/130333387.db2.gz BZEXLXJVZKPXHW-DPEHCCBOSA-N -1 0 485.499 3.834 50 30 JHEARM C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3cccc(C)c3C)c2C(=O)OC)C1 ZINC000011787753 518695214 /nfs/dbraw/zinc/69/52/14/518695214.db2.gz JLWGNGYVQUWWQC-UHFFFAOYSA-N -1 0 462.593 3.803 50 30 JHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000009348915 522820409 /nfs/dbraw/zinc/82/04/09/522820409.db2.gz VEISXXPTKPCBRG-SSDVNMTOSA-N -1 0 460.512 3.541 50 30 JHEARM CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1 ZINC000018094201 523083823 /nfs/dbraw/zinc/08/38/23/523083823.db2.gz NHSQJMDBOPMJGM-OAHLLOKOSA-N -1 0 470.580 3.801 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(N(C)C(C)=O)cc4)c3=O)n2)cc1 ZINC000018203771 523165078 /nfs/dbraw/zinc/16/50/78/523165078.db2.gz PTIKXKQYZWOEPS-QLYXXIJNSA-N -1 0 462.535 3.992 50 30 JHEARM CCOC(=O)C(C#N)=N[N-]c1c(Br)cc(Br)cc1Br ZINC000000653421 553733932 /nfs/dbraw/zinc/73/39/32/553733932.db2.gz GXMNKFPMBJAHHP-CXUHLZMHSA-N -1 0 453.916 3.829 50 30 JHEARM COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000006458908 554541861 /nfs/dbraw/zinc/54/18/61/554541861.db2.gz BEBZYXCZDRCUIG-OAQYLSRUSA-N -1 0 457.454 3.763 50 30 JHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175596 555681586 /nfs/dbraw/zinc/68/15/86/555681586.db2.gz CNBFMXIVPJCWEF-HOCLYGCPSA-N -1 0 482.489 3.721 50 30 JHEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000020310340 555768322 /nfs/dbraw/zinc/76/83/22/555768322.db2.gz IQJXZPQNISGZBF-HXUWFJFHSA-N -1 0 477.344 3.610 50 30 JHEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000020310344 555768404 /nfs/dbraw/zinc/76/84/04/555768404.db2.gz IQJXZPQNISGZBF-FQEVSTJZSA-N -1 0 477.344 3.610 50 30 JHEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000072191490 569699854 /nfs/dbraw/zinc/69/98/54/569699854.db2.gz NSRLQXSPTCBSQK-AWEZNQCLSA-N -1 0 483.525 3.523 50 30 JHEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000102051044 569809232 /nfs/dbraw/zinc/80/92/32/569809232.db2.gz AGLNUSGHYFNIMW-NYHFZMIOSA-N -1 0 491.500 3.554 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)nc1C ZINC000102931891 569828674 /nfs/dbraw/zinc/82/86/74/569828674.db2.gz KOENGOYYNOXSPD-SELCWUDQSA-N -1 0 464.499 3.960 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252679714 570094372 /nfs/dbraw/zinc/09/43/72/570094372.db2.gz QEYAEUZKMOAMQZ-ZNJZWBQQSA-N -1 0 458.599 3.758 50 30 biogenic JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000253499914 570101140 /nfs/dbraw/zinc/10/11/40/570101140.db2.gz RMDHGXDQIQAJFN-KRCXLNHCSA-N -1 0 491.650 3.710 50 30 biogenic JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102651678 130232146 /nfs/dbraw/zinc/23/21/46/130232146.db2.gz KABATJIYPXRSGK-BIKSHUFOSA-N -1 0 476.510 3.879 50 30 JHEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC ZINC000102738527 130283553 /nfs/dbraw/zinc/28/35/53/130283553.db2.gz FLPDQWJJASAMEO-UYTDBDHRSA-N -1 0 455.492 3.898 50 30 JHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1OC ZINC000102741358 130285289 /nfs/dbraw/zinc/28/52/89/130285289.db2.gz VMDKAFGDYXSUFO-SELCWUDQSA-N -1 0 455.467 3.629 50 30 JHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000006508314 518319475 /nfs/dbraw/zinc/31/94/75/518319475.db2.gz LGHNIIIGIMEQHH-ATVHPVEESA-N -1 0 485.359 3.691 50 30 JHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000002971040 518321834 /nfs/dbraw/zinc/32/18/34/518321834.db2.gz VWQJDRWUGZFBAF-OQLLNIDSSA-N -1 0 459.683 3.781 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000002973052 519014520 /nfs/dbraw/zinc/01/45/20/519014520.db2.gz SUQRTRMXAUVLGK-MHWRWJLKSA-N -1 0 457.280 3.689 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1O ZINC000009311354 519124260 /nfs/dbraw/zinc/12/42/60/519124260.db2.gz CYVPOUPZVQKXKH-UNOMPAQXSA-N -1 0 452.532 3.749 50 30 JHEARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000009933366 520623169 /nfs/dbraw/zinc/62/31/69/520623169.db2.gz YCRVBCTWVVFWJQ-WJDWOHSUSA-N -1 0 486.347 3.581 50 30 JHEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2CC)cc1 ZINC000012412078 521464573 /nfs/dbraw/zinc/46/45/73/521464573.db2.gz SLVRSZDDCWGQQL-LIJORCRASA-N -1 0 469.519 3.542 50 30 JHEARM Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)oc2c1 ZINC000009184860 524342780 /nfs/dbraw/zinc/34/27/80/524342780.db2.gz ULGHGSXRJPNQHI-UHFFFAOYSA-N -1 0 464.503 3.945 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000009270281 525214235 /nfs/dbraw/zinc/21/42/35/525214235.db2.gz YDWCCBYDLQFUOD-YDJIHCHBSA-N -1 0 459.882 3.644 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000008926492 525222709 /nfs/dbraw/zinc/22/27/09/525222709.db2.gz PBQZUZZDZPHDMB-JOCHJYFZSA-N -1 0 498.488 3.835 50 30 JHEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)c1 ZINC000008790463 525767109 /nfs/dbraw/zinc/76/71/09/525767109.db2.gz OYHATVDJFFIYQC-UTKDAVAPSA-N -1 0 473.481 3.502 50 30 biogenic JHEARM Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)[O-])cc1 ZINC000000716043 553768599 /nfs/dbraw/zinc/76/85/99/553768599.db2.gz NFYBBPRSJWLVMJ-MZJWZYIUSA-N -1 0 457.486 3.938 50 30 JHEARM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(Br)cc2)C1=O ZINC000000847555 553796716 /nfs/dbraw/zinc/79/67/16/553796716.db2.gz BMZKCXWOSHFBEF-YBEGLDIGSA-N -1 0 488.301 3.597 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000001155984 553919045 /nfs/dbraw/zinc/91/90/45/553919045.db2.gz PRHTZWHLCPWTEQ-QKFKETGDSA-N -1 0 494.500 3.852 50 30 JHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000001186312 553930604 /nfs/dbraw/zinc/93/06/04/553930604.db2.gz DPNFICLGFJWILK-GZTJUZNOSA-N -1 0 471.307 3.861 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000001481188 553977221 /nfs/dbraw/zinc/97/72/21/553977221.db2.gz BLJDDWYCSKVISM-KRWDZBQOSA-N -1 0 468.487 3.931 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000006458939 554541935 /nfs/dbraw/zinc/54/19/35/554541935.db2.gz VZJSQVMAEFFDKE-QFIPXVFZSA-N -1 0 498.488 3.835 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836177 554735900 /nfs/dbraw/zinc/73/59/00/554735900.db2.gz OKQAGRZBGCMFND-INIZCTEOSA-N -1 0 483.458 3.912 50 30 JHEARM CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccccc1Cl ZINC000013544806 555489776 /nfs/dbraw/zinc/48/97/76/555489776.db2.gz QBRUIKYPTZKOAV-TYLRVVQJSA-N -1 0 461.927 3.714 50 30 JHEARM C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000020030309 555605277 /nfs/dbraw/zinc/60/52/77/555605277.db2.gz UYKCCRFIKRTIJP-UHFFFAOYSA-N -1 0 466.515 3.846 50 30 JHEARM C=CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020310398 555768907 /nfs/dbraw/zinc/76/89/07/555768907.db2.gz QRRCEEDNOKLEKU-QHCPKHFHSA-N -1 0 498.963 3.521 50 30 JHEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)cc1 ZINC000012888246 556124607 /nfs/dbraw/zinc/12/46/07/556124607.db2.gz NCQYQQCGSLKVKP-YQNSVDCASA-N -1 0 473.481 3.502 50 30 biogenic JHEARM CCOC(=O)Cc1csc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000027024023 556271910 /nfs/dbraw/zinc/27/19/10/556271910.db2.gz DBYGZGVWEWBTSH-HXUWFJFHSA-N -1 0 493.497 3.940 50 30 JHEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000018195175 556302309 /nfs/dbraw/zinc/30/23/09/556302309.db2.gz ZNVIIQCJQZGLJJ-NRFANRHFSA-N -1 0 459.502 3.830 50 30 JHEARM COc1ccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3OC)[n-]c(=O)c2C#N)cc1 ZINC000032860247 556514664 /nfs/dbraw/zinc/51/46/64/556514664.db2.gz KCDJXFBWPHRZAE-UHFFFAOYSA-N -1 0 456.911 3.710 50 30 JHEARM CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccc(OC)c2OC)O3)CC1 ZINC000057312327 569596321 /nfs/dbraw/zinc/59/63/21/569596321.db2.gz KTRXBWJOCRHGPR-STZFKDTASA-N -1 0 482.533 3.608 50 30 JHEARM CC(C)C[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000082059692 569707943 /nfs/dbraw/zinc/70/79/43/569707943.db2.gz RWSJPESCUJCQNS-PMACEKPBSA-N -1 0 463.538 3.837 50 30 biogenic JHEARM COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000095483292 569725093 /nfs/dbraw/zinc/72/50/93/569725093.db2.gz ZYBDDFJESCCTIA-OAQYLSRUSA-N -1 0 469.538 3.926 50 30 JHEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262336 569756543 /nfs/dbraw/zinc/75/65/43/569756543.db2.gz AXXTXFPIZCXIHR-QIRSZLOZSA-N -1 0 451.426 3.994 50 30 JHEARM CN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100938831 569776820 /nfs/dbraw/zinc/77/68/20/569776820.db2.gz VLRFRZGXEUKOJG-NPQTWSAXSA-N -1 0 480.283 3.929 50 30 JHEARM CN1CCCCC/C1=N/S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000040146699 569818226 /nfs/dbraw/zinc/81/82/26/569818226.db2.gz QWDFLGQTKHQXEO-QOCHGBHMSA-N -1 0 455.989 3.734 50 30 JHEARM COC(=O)C[C@H](c1ccsc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccsc2)C(=O)C1=O ZINC000218079508 569882614 /nfs/dbraw/zinc/88/26/14/569882614.db2.gz URUKTTLKBTYEFK-ZIAGYGMSSA-N -1 0 476.528 3.579 50 30 biogenic JHEARM CC(/C=C/c1ccc(N(C)C)cc1)=NN1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000252625289 570088314 /nfs/dbraw/zinc/08/83/14/570088314.db2.gz QGSFREPROQEGDZ-KDLMMZKKSA-N -1 0 479.562 3.747 50 30 JHEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253500011 570101173 /nfs/dbraw/zinc/10/11/73/570101173.db2.gz TZFHCLYNRGASPW-MQVJDSLXSA-N -1 0 482.621 3.762 50 30 biogenic JHEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253500009 570101229 /nfs/dbraw/zinc/10/12/29/570101229.db2.gz TZFHCLYNRGASPW-LMPZKKKRSA-N -1 0 482.621 3.762 50 30 biogenic JHEARM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(F)c(Cl)c2)C1=O ZINC000001004152 194001717 /nfs/dbraw/zinc/00/17/17/194001717.db2.gz AHYXVSLQGYMYFO-ZROIWOOFSA-N -1 0 461.840 3.627 50 30 JHEARM COc1c(F)c(F)c(C([O-])=C2C(=O)C=C(c3c(F)c(F)c(OC)c(F)c3F)OC2=O)c(F)c1F ZINC000003666647 194356960 /nfs/dbraw/zinc/35/69/60/194356960.db2.gz HNVWSDCWVFBHKY-LURJTMIESA-N -1 0 496.262 3.783 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102548354 130202426 /nfs/dbraw/zinc/20/24/26/130202426.db2.gz KABATJIYPXRSGK-HHMRMRSTSA-N -1 0 476.510 3.879 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)s1 ZINC000102578962 130215762 /nfs/dbraw/zinc/21/57/62/130215762.db2.gz QMJIQASUMWNRES-SELCWUDQSA-N -1 0 469.906 3.897 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102711909 130258214 /nfs/dbraw/zinc/25/82/14/130258214.db2.gz SNPWOPJCOQCLHP-JBCNATCCSA-N -1 0 462.458 3.713 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000102721626 130266915 /nfs/dbraw/zinc/26/69/15/130266915.db2.gz FMHUPKYXYFJRKC-NHFXJNLRSA-N -1 0 465.418 3.535 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102883896 130364374 /nfs/dbraw/zinc/36/43/74/130364374.db2.gz MYSPPEIUCRCHSL-LFVOPCPISA-N -1 0 494.525 3.882 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102883998 130364938 /nfs/dbraw/zinc/36/49/38/130364938.db2.gz IJTPFGBTQCTRIK-HVESIFNPSA-N -1 0 497.460 3.912 50 30 JHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c(Br)cc1OCC#N ZINC000015931983 521968277 /nfs/dbraw/zinc/96/82/77/521968277.db2.gz VEVXHCXYIJBJND-MFOYZWKCSA-N -1 0 488.319 3.950 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000016700263 522422863 /nfs/dbraw/zinc/42/28/63/522422863.db2.gz MDMHVZGAIOZRMH-OAHLLOKOSA-N -1 0 485.499 3.991 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000009472360 523573016 /nfs/dbraw/zinc/57/30/16/523573016.db2.gz FXDFPSIHPSIKLK-KRWDZBQOSA-N -1 0 470.438 3.685 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000020519089 523717855 /nfs/dbraw/zinc/71/78/55/523717855.db2.gz GKZZPEURXKQOEZ-MOSHPQCFSA-N -1 0 462.340 3.866 50 30 JHEARM CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Br)cc1 ZINC000009846461 523726105 /nfs/dbraw/zinc/72/61/05/523726105.db2.gz SFLJFYGNJMCPCI-RHNCAKJLSA-N -1 0 462.325 3.737 50 30 JHEARM COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2c1CCN(C)C2 ZINC000009934829 524023705 /nfs/dbraw/zinc/02/37/05/524023705.db2.gz MJMMVBCMCCQZQC-FBCYGCLPSA-N -1 0 454.302 3.650 50 30 JHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009506947 524911213 /nfs/dbraw/zinc/91/12/13/524911213.db2.gz WYCXEWBVHRTEDU-QFIPXVFZSA-N -1 0 480.473 3.800 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000009272852 525223770 /nfs/dbraw/zinc/22/37/70/525223770.db2.gz WYLAJMRXLAMUCL-JOCHJYFZSA-N -1 0 453.491 3.927 50 30 JHEARM Cc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 ZINC000009282816 525784438 /nfs/dbraw/zinc/78/44/38/525784438.db2.gz PDHCPUGTPUEORS-SFHVURJKSA-N -1 0 485.562 3.769 50 30 JHEARM [O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1c1ccncc1 ZINC000009359884 526322643 /nfs/dbraw/zinc/32/26/43/526322643.db2.gz QPYDPPPLEFUVBP-CNHKJKLMSA-N -1 0 455.135 3.742 50 30 JHEARM O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)o1 ZINC000009310327 526394982 /nfs/dbraw/zinc/39/49/82/526394982.db2.gz FTPZPOWJBISMPH-WGOQTCKBSA-N -1 0 485.504 3.856 50 30 JHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C ZINC000006229119 526641376 /nfs/dbraw/zinc/64/13/76/526641376.db2.gz MAGPJLKKVIYAGU-UHFFFAOYSA-N -1 0 497.602 3.969 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000009244355 527314772 /nfs/dbraw/zinc/31/47/72/527314772.db2.gz DIKHBCMCTVJBET-HXUWFJFHSA-N -1 0 468.918 3.770 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000006460127 527578882 /nfs/dbraw/zinc/57/88/82/527578882.db2.gz AFFLYNNDIJBWSQ-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM O=C(C=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000006078000 527598901 /nfs/dbraw/zinc/59/89/01/527598901.db2.gz JPPLTAAEOCVKRW-VAWYXSNFSA-N -1 0 467.459 3.933 50 30 JHEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000015769719 527607523 /nfs/dbraw/zinc/60/75/23/527607523.db2.gz RSXDROKESLISRW-MRXNPFEDSA-N -1 0 450.672 3.765 50 30 JHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000000634330 553720436 /nfs/dbraw/zinc/72/04/36/553720436.db2.gz USBSLWLJPCSEAS-GOSISDBHSA-N -1 0 455.467 3.786 50 30 JHEARM C=CC/N=c1\sc(CC(=O)Nc2ccccc2C)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000001794601 553991213 /nfs/dbraw/zinc/99/12/13/553991213.db2.gz GTGSVICDSABVPZ-ZABCRHKISA-N -1 0 457.577 3.507 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006143922 554509623 /nfs/dbraw/zinc/50/96/23/554509623.db2.gz SDJGNLLZGLSJPJ-GOSISDBHSA-N -1 0 466.475 3.936 50 30 JHEARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N ZINC000008769969 554670205 /nfs/dbraw/zinc/67/02/05/554670205.db2.gz GLSIOIMMHRFNPP-VOTSOKGWSA-N -1 0 454.826 3.667 50 30 JHEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c1 ZINC000008790932 554684040 /nfs/dbraw/zinc/68/40/40/554684040.db2.gz UZPDFYPJJPCRAZ-VVNKCDPRSA-N -1 0 489.480 3.641 50 30 biogenic JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000008926488 554823204 /nfs/dbraw/zinc/82/32/04/554823204.db2.gz VBBIJHXHNZHAJY-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019882511 555527416 /nfs/dbraw/zinc/52/74/16/555527416.db2.gz FRPQEMMUPCLDLI-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM Cc1ccc(SCCNC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009846885 555546806 /nfs/dbraw/zinc/54/68/06/555546806.db2.gz PGVDARFSPJUVOT-UHFFFAOYSA-N -1 0 450.589 3.926 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2OC)cc1F ZINC000013734014 555605487 /nfs/dbraw/zinc/60/54/87/555605487.db2.gz ROVYNRFUOUPEKP-GOSISDBHSA-N -1 0 455.467 3.786 50 30 JHEARM Cc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309003 555765379 /nfs/dbraw/zinc/76/53/79/555765379.db2.gz OPGNLRWCKSBZAZ-QFIPXVFZSA-N -1 0 470.953 3.655 50 30 JHEARM CCCCCCn1nc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877045 556122149 /nfs/dbraw/zinc/12/21/49/556122149.db2.gz YUPFRTNBTSPJEH-SFHVURJKSA-N -1 0 452.536 3.775 50 30 JHEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)cc2[n-]c1=S ZINC000031244768 556394831 /nfs/dbraw/zinc/39/48/31/556394831.db2.gz TXPMHBVBTKNAJH-UHFFFAOYSA-N -1 0 476.602 3.507 50 30 JHEARM C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[n-]2)c1 ZINC000034765901 569658474 /nfs/dbraw/zinc/65/84/74/569658474.db2.gz MQPFZRZMZCAWQF-UHFFFAOYSA-N -1 0 477.540 3.620 50 30 JHEARM C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035910010 569725260 /nfs/dbraw/zinc/72/52/60/569725260.db2.gz UKPMLYSQTDNGMN-QGZVFWFLSA-N -1 0 479.533 3.850 50 30 JHEARM Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C#N)c(C)c1C ZINC000096564869 569741259 /nfs/dbraw/zinc/74/12/59/569741259.db2.gz USNLXYQSNYCTFC-UHFFFAOYSA-N -1 0 473.605 3.867 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495011 569800080 /nfs/dbraw/zinc/80/00/80/569800080.db2.gz SIXHMYFKLJNOQN-IBGZPJMESA-N -1 0 451.504 3.500 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000102863501 569825360 /nfs/dbraw/zinc/82/53/60/569825360.db2.gz HNXNFLFESNUABK-LFVOPCPISA-N -1 0 460.324 3.834 50 30 JHEARM COc1ccc(-c2cnc(-n3[n-]c(C)c([C@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000106464841 569854215 /nfs/dbraw/zinc/85/42/15/569854215.db2.gz BDNWCJAXDOQPAR-WIYYLYMNSA-N -1 0 459.531 3.775 50 30 JHEARM COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000252613692 570086368 /nfs/dbraw/zinc/08/63/68/570086368.db2.gz JCTAELIBAHONMA-MKNCEJCDSA-N -1 0 497.573 3.618 50 30 JHEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c(OC)c1 ZINC000252694799 570094928 /nfs/dbraw/zinc/09/49/28/570094928.db2.gz QEFPIRRWQMNCNT-BJXVEKNCSA-N -1 0 495.528 3.706 50 30 biogenic JHEARM COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000002939671 194174724 /nfs/dbraw/zinc/17/47/24/194174724.db2.gz XCGMKUOXHUHUGL-NRFANRHFSA-N -1 0 484.461 3.532 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1 ZINC000102488815 130142636 /nfs/dbraw/zinc/14/26/36/130142636.db2.gz IUQBENFEOBZCSN-HVESIFNPSA-N -1 0 468.487 3.856 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(F)cc2)s1 ZINC000102669948 130235094 /nfs/dbraw/zinc/23/50/94/130235094.db2.gz MYKJNCJMGIGVHP-ZVRPETLXSA-N -1 0 451.479 3.935 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102798708 130307019 /nfs/dbraw/zinc/30/70/19/130307019.db2.gz VBEBNPRJNHHUQM-IBOXJLQUSA-N -1 0 483.458 3.674 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102882852 130362182 /nfs/dbraw/zinc/36/21/82/130362182.db2.gz VIHCJTKUBOMQQN-GHNGSUTGSA-N -1 0 498.513 3.783 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102883997 130365098 /nfs/dbraw/zinc/36/50/98/130365098.db2.gz IJTPFGBTQCTRIK-GROYHEBESA-N -1 0 497.460 3.912 50 30 JHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000102888051 130369211 /nfs/dbraw/zinc/36/92/11/130369211.db2.gz ALPVOZXHDPAZEO-JBCNATCCSA-N -1 0 498.944 3.622 50 30 JHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1 ZINC000012378678 518319842 /nfs/dbraw/zinc/31/98/42/518319842.db2.gz SQAIFQYGQRLNDY-ULJHMMPZSA-N -1 0 452.466 3.944 50 30 JHEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009087156 519060880 /nfs/dbraw/zinc/06/08/80/519060880.db2.gz RUQGMLAPYJDOCQ-OAQYLSRUSA-N -1 0 491.525 3.965 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009071459 522420024 /nfs/dbraw/zinc/42/00/24/522420024.db2.gz JTGIBAUWTAEJFN-MRXNPFEDSA-N -1 0 483.458 3.831 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020518225 523718234 /nfs/dbraw/zinc/71/82/34/523718234.db2.gz QNXLLNDCTRBBIK-MOSHPQCFSA-N -1 0 462.340 3.866 50 30 JHEARM COc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000004529176 524900946 /nfs/dbraw/zinc/90/09/46/524900946.db2.gz PWUHJAOWNJCFPC-AWEZNQCLSA-N -1 0 473.580 3.754 50 30 JHEARM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)CCCCC2 ZINC000006229132 526580418 /nfs/dbraw/zinc/58/04/18/526580418.db2.gz IXWUVDZHXUKAQJ-UHFFFAOYSA-N -1 0 494.602 3.544 50 30 JHEARM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009259804 526737227 /nfs/dbraw/zinc/73/72/27/526737227.db2.gz NGGXJBCKKPSGSY-SRZZPIQSSA-N -1 0 467.437 3.532 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1 ZINC000102500380 536852773 /nfs/dbraw/zinc/85/27/73/536852773.db2.gz ISHXDOJVAYWSQZ-GHNGSUTGSA-N -1 0 477.298 3.668 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000001481189 553977232 /nfs/dbraw/zinc/97/72/32/553977232.db2.gz BLJDDWYCSKVISM-QGZVFWFLSA-N -1 0 468.487 3.931 50 30 JHEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(S(=O)(=O)N(C)C)cc3)[C@@H]2c2ccc(F)cc2)n1 ZINC000001481437 553977261 /nfs/dbraw/zinc/97/72/61/553977261.db2.gz WGIQOTPIIAQBLK-QFIPXVFZSA-N -1 0 495.532 3.562 50 30 JHEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCC(=O)[O-] ZINC000002481952 554226163 /nfs/dbraw/zinc/22/61/63/554226163.db2.gz UOTBTJIAMWZPKN-LJQANCHMSA-N -1 0 474.307 3.901 50 30 JHEARM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OC)c2)C1=O ZINC000006378649 554532577 /nfs/dbraw/zinc/53/25/77/554532577.db2.gz XEYLXLPCHWVQBK-UNOMPAQXSA-N -1 0 485.514 3.711 50 30 JHEARM [O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4[nH]c3n2)c(O)c1Br ZINC000008386447 554569406 /nfs/dbraw/zinc/56/94/06/554569406.db2.gz UEDNLLARPNYCCM-KPSZGOFPSA-N -1 0 478.104 3.888 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008779362 554676570 /nfs/dbraw/zinc/67/65/70/554676570.db2.gz LCOSCQYPNXKLRP-KRWDZBQOSA-N -1 0 479.470 3.929 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000008779325 554676628 /nfs/dbraw/zinc/67/66/28/554676628.db2.gz PTICLGKVMKJYIW-KRWDZBQOSA-N -1 0 498.513 3.940 50 30 JHEARM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846438 554744831 /nfs/dbraw/zinc/74/48/31/554744831.db2.gz OJYCSCLTXQDJJL-HSZRJFAPSA-N -1 0 459.454 3.942 50 30 JHEARM C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(=O)oc2c1 ZINC000008877453 554772695 /nfs/dbraw/zinc/77/26/95/554772695.db2.gz SCRLSVMQWURPAK-QHCPKHFHSA-N -1 0 474.513 3.892 50 30 biogenic JHEARM CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1 ZINC000013544802 555489805 /nfs/dbraw/zinc/48/98/05/555489805.db2.gz BCUOYMPIZXYQBA-TYLRVVQJSA-N -1 0 461.927 3.714 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2OC)cc1F ZINC000013734017 555605521 /nfs/dbraw/zinc/60/55/21/555605521.db2.gz ROVYNRFUOUPEKP-SFHVURJKSA-N -1 0 455.467 3.786 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000020101760 555634390 /nfs/dbraw/zinc/63/43/90/555634390.db2.gz ZYJFSCKCVGTUBL-HXUWFJFHSA-N -1 0 459.882 3.800 50 30 JHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)CC1 ZINC000022936036 555988553 /nfs/dbraw/zinc/98/85/53/555988553.db2.gz YSSZKBGWWZNERZ-NHDPSOOVSA-N -1 0 456.926 3.666 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000019792686 556371525 /nfs/dbraw/zinc/37/15/25/556371525.db2.gz IDGXCWUIANRXLX-HXUWFJFHSA-N -1 0 459.882 3.800 50 30 JHEARM C=CC/N=c1\sc(CC(=O)Nc2ccc(C)cc2)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000100894494 569774621 /nfs/dbraw/zinc/77/46/21/569774621.db2.gz XDUXUVRIXVHGEG-ZABCRHKISA-N -1 0 457.577 3.507 50 30 JHEARM CC(N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000101660718 569802585 /nfs/dbraw/zinc/80/25/85/569802585.db2.gz IRGLZXIDGOBCJV-QFIPXVFZSA-N -1 0 490.556 3.800 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102929329 569827564 /nfs/dbraw/zinc/82/75/64/569827564.db2.gz UWAMDPOYZYYKPI-WOOAAIBNSA-N -1 0 494.525 3.969 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000252347008 570080041 /nfs/dbraw/zinc/08/00/41/570080041.db2.gz RMDHGXDQIQAJFN-YSBULBLGSA-N -1 0 491.650 3.710 50 30 JHEARM CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-] ZINC000004080719 194375783 /nfs/dbraw/zinc/37/57/83/194375783.db2.gz XAOMYCGKOHNYJF-WGOQTCKBSA-N -1 0 491.552 3.914 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)cc2)nc1C ZINC000102437350 130131612 /nfs/dbraw/zinc/13/16/12/130131612.db2.gz FODJWFAJLLGZDF-LFVOPCPISA-N -1 0 494.525 3.887 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102548349 130202399 /nfs/dbraw/zinc/20/23/99/130202399.db2.gz KABATJIYPXRSGK-SPKPZRPVSA-N -1 0 476.510 3.879 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102803921 130311859 /nfs/dbraw/zinc/31/18/59/130311859.db2.gz ZPXKNRNTDJARHH-GHNGSUTGSA-N -1 0 456.476 3.697 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102881586 130358641 /nfs/dbraw/zinc/35/86/41/130358641.db2.gz QHHQKNYXFBRONA-IBOXJLQUSA-N -1 0 483.458 3.674 50 30 JHEARM C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000019913921 518316746 /nfs/dbraw/zinc/31/67/46/518316746.db2.gz JLHWYEMBENWWKT-UHFFFAOYSA-N -1 0 469.921 3.859 50 30 JHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000002971296 518321744 /nfs/dbraw/zinc/32/17/44/518321744.db2.gz CXAIFROOBQHIGX-SFQUDFHCSA-N -1 0 485.359 3.691 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000002969882 519014986 /nfs/dbraw/zinc/01/49/86/519014986.db2.gz AMGAZQZMAKPJKH-XNTDXEJSSA-N -1 0 492.244 3.662 50 30 JHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)Nc1ccccc1-2 ZINC000009601797 519092858 /nfs/dbraw/zinc/09/28/58/519092858.db2.gz FBESGSVUGIUQGP-FQEVSTJZSA-N -1 0 452.492 3.792 50 30 JHEARM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000035867479 520779361 /nfs/dbraw/zinc/77/93/61/520779361.db2.gz FEIKXXBNXGLLGN-SIJSFFJVSA-N -1 0 467.478 3.930 50 30 JHEARM COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OC ZINC000020233532 522307558 /nfs/dbraw/zinc/30/75/58/522307558.db2.gz CGDHTAISIJZHOE-UHFFFAOYSA-N -1 0 490.350 3.964 50 30 JHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000009332021 522788937 /nfs/dbraw/zinc/78/89/37/522788937.db2.gz UTZHSCRSIGQPHG-SSDVNMTOSA-N -1 0 460.512 3.541 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005357459 523571263 /nfs/dbraw/zinc/57/12/63/523571263.db2.gz WSGJQBRDCWQBKP-QGZVFWFLSA-N -1 0 452.448 3.546 50 30 JHEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000009299665 523699977 /nfs/dbraw/zinc/69/99/77/523699977.db2.gz AXXTXFPIZCXIHR-OEBSBLQASA-N -1 0 451.426 3.994 50 30 JHEARM COc1ccc([C@H]2C3=C(CCCC3=O)N=C3N=C(SCc4ccc(C(=O)[O-])cc4)NN32)cc1OC ZINC000009856563 525393762 /nfs/dbraw/zinc/39/37/62/525393762.db2.gz HGFTXAMXLPTBOW-QFIPXVFZSA-N -1 0 492.557 3.929 50 30 JHEARM [O-]c1c(Cl)cc(Br)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000009310296 526325128 /nfs/dbraw/zinc/32/51/28/526325128.db2.gz GHTGUSDPUBLDJV-SRZZPIQSSA-N -1 0 466.771 3.640 50 30 JHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000002883850 554405206 /nfs/dbraw/zinc/40/52/06/554405206.db2.gz YLYVOIMDFZZYOX-SFQUDFHCSA-N -1 0 469.291 3.526 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(OC)cc2)cc1 ZINC000006458988 554541836 /nfs/dbraw/zinc/54/18/36/554541836.db2.gz SBDVHXDJJRTQMZ-QFIPXVFZSA-N -1 0 453.491 3.927 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000006458940 554541974 /nfs/dbraw/zinc/54/19/74/554541974.db2.gz VKDJKVVHZMLIKU-QFIPXVFZSA-N -1 0 453.491 3.927 50 30 JHEARM COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1[n-]c(=O)cc(C)c1C#N ZINC000008965815 554841006 /nfs/dbraw/zinc/84/10/06/554841006.db2.gz MFQIKVMNEDPWQM-UHFFFAOYSA-N -1 0 478.530 3.968 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000013569595 555508004 /nfs/dbraw/zinc/50/80/04/555508004.db2.gz RBRWBIHCSPENDM-SFHVURJKSA-N -1 0 498.513 3.940 50 30 JHEARM Cc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309006 555765353 /nfs/dbraw/zinc/76/53/53/555765353.db2.gz OPGNLRWCKSBZAZ-JOCHJYFZSA-N -1 0 470.953 3.655 50 30 JHEARM C[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035910011 569725210 /nfs/dbraw/zinc/72/52/10/569725210.db2.gz UKPMLYSQTDNGMN-KRWDZBQOSA-N -1 0 479.533 3.850 50 30 JHEARM CC(NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100035904 569751737 /nfs/dbraw/zinc/75/17/37/569751737.db2.gz IGNPBNCBFYUHTM-JOCHJYFZSA-N -1 0 490.556 3.800 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000101287197 569789214 /nfs/dbraw/zinc/78/92/14/569789214.db2.gz CTLHDSITRCJXDH-HOGKFDNTSA-N -1 0 474.469 3.961 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000102931895 569828665 /nfs/dbraw/zinc/82/86/65/569828665.db2.gz KOENGOYYNOXSPD-GHNGSUTGSA-N -1 0 464.499 3.960 50 30 JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3c[nH]c4ccccc34)C1=O)O2 ZINC000103147032 569833374 /nfs/dbraw/zinc/83/33/74/569833374.db2.gz KGLBHXZKLBDNOP-BSKIJULFSA-N -1 0 486.524 3.882 50 30 biogenic JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc(F)cc1 ZINC000104249396 569844072 /nfs/dbraw/zinc/84/40/72/569844072.db2.gz RQCSLWZMHDJYMX-NHFXJNLRSA-N -1 0 479.335 3.886 50 30 JHEARM O=c1[n-]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000053319485 569852456 /nfs/dbraw/zinc/85/24/56/569852456.db2.gz FLCADTPOJQANCL-UHFFFAOYSA-N -1 0 490.310 3.996 50 30 JHEARM CCOc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)OC ZINC000252593074 570084108 /nfs/dbraw/zinc/08/41/08/570084108.db2.gz BIWBVDJSZBHIBG-BILQUMLASA-N -1 0 470.503 3.569 50 30 JHEARM COc1cc(/C=C2/SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000252613694 570086453 /nfs/dbraw/zinc/08/64/53/570086453.db2.gz JCTAELIBAHONMA-QHSIXRSTSA-N -1 0 497.573 3.618 50 30 JHEARM Cc1cc2c(c(Br)c1)N(C)C(=O)C2=N[N-]c1nnc2c3cccc(C)c3[nH]c2n1 ZINC000252617518 570086818 /nfs/dbraw/zinc/08/68/18/570086818.db2.gz KURPURONOLRFQG-UHFFFAOYSA-N -1 0 450.300 3.678 50 30 JHEARM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2[O-])C1=O ZINC000003004581 194200360 /nfs/dbraw/zinc/20/03/60/194200360.db2.gz MNXQUULPHXZRMK-WQRHYEAKSA-N -1 0 498.513 3.869 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102578967 130215780 /nfs/dbraw/zinc/21/57/80/130215780.db2.gz QMJIQASUMWNRES-GHNGSUTGSA-N -1 0 469.906 3.897 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102721135 130267000 /nfs/dbraw/zinc/26/70/00/130267000.db2.gz WZTADUWQFAVYJU-LFVOPCPISA-N -1 0 454.435 3.537 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000102805711 130313016 /nfs/dbraw/zinc/31/30/16/130313016.db2.gz ODCJEKZNEHKSHY-GHNGSUTGSA-N -1 0 498.513 3.783 50 30 JHEARM C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCC(=O)[O-])Nc1ccccc1-2 ZINC000009601842 519093388 /nfs/dbraw/zinc/09/33/88/519093388.db2.gz DJNZUYIWDUMFSN-HXUWFJFHSA-N -1 0 452.492 3.792 50 30 JHEARM COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000009934544 521989908 /nfs/dbraw/zinc/98/99/08/521989908.db2.gz BVZDVHBLSQVAHM-ZVHZXABRSA-N -1 0 454.504 3.593 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3sc(C)nc3C)C(=O)C(=O)N2c2nccs2)cc1 ZINC000016750937 522174076 /nfs/dbraw/zinc/17/40/76/522174076.db2.gz GEMMJIANAHHFLN-HNNXBMFYSA-N -1 0 455.517 3.786 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccco2)nc1C ZINC000009271045 522423652 /nfs/dbraw/zinc/42/36/52/522423652.db2.gz ZHIFEHBZELYIJZ-INIZCTEOSA-N -1 0 454.460 3.623 50 30 JHEARM COc1ccc(CNC(=O)CCc2nnc(C(=O)[N-]c3nnc(-c4ccccc4)s3)s2)cc1 ZINC000033116078 524048867 /nfs/dbraw/zinc/04/88/67/524048867.db2.gz RCCRANASLKSPGG-UHFFFAOYSA-N -1 0 480.575 3.951 50 30 JHEARM CSCC[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000082063248 525558417 /nfs/dbraw/zinc/55/84/17/525558417.db2.gz KRHCKPJTSLTKIS-RBUKOAKNSA-N -1 0 481.578 3.544 50 30 biogenic JHEARM N#CC1(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)CCCCC1 ZINC000009671730 526437584 /nfs/dbraw/zinc/43/75/84/526437584.db2.gz HZEKWQKWJWURNA-UHFFFAOYSA-N -1 0 475.954 3.640 50 30 JHEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137513 526561574 /nfs/dbraw/zinc/56/15/74/526561574.db2.gz FHRQWMGDQHXBQC-UHFFFAOYSA-N -1 0 469.592 3.756 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2OC)cc1F ZINC000102748283 536568523 /nfs/dbraw/zinc/56/85/23/536568523.db2.gz CWCGSMNCTLBADS-GHNGSUTGSA-N -1 0 455.467 3.629 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000102715337 536854486 /nfs/dbraw/zinc/85/44/86/536854486.db2.gz PUEHVUSSGAYTAU-LFVOPCPISA-N -1 0 460.324 3.834 50 30 JHEARM CN=C(Nc1cc(Cl)ccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008456898 554600483 /nfs/dbraw/zinc/60/04/83/554600483.db2.gz BTLKWALVMGYASF-OAHLLOKOSA-N -1 0 452.319 3.964 50 30 JHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)c(OC)c3)cc2)s1 ZINC000008994307 554854314 /nfs/dbraw/zinc/85/43/14/554854314.db2.gz ULDOWVCGYKCCLK-VAWYXSNFSA-N -1 0 474.564 3.727 50 30 JHEARM C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000009324004 555097004 /nfs/dbraw/zinc/09/70/04/555097004.db2.gz XMYSBVLUWCIDOG-GZTJUZNOSA-N -1 0 457.280 3.805 50 30 JHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1OC ZINC000013597486 555529520 /nfs/dbraw/zinc/52/95/20/555529520.db2.gz ANUCOFIKHIZQCQ-AWQFTUOYSA-N -1 0 465.329 3.984 50 30 JHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1OC ZINC000013692766 555587394 /nfs/dbraw/zinc/58/73/94/555587394.db2.gz ZZNHYMAHNDSRAD-GOSISDBHSA-N -1 0 455.467 3.786 50 30 JHEARM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)ccc1[O-] ZINC000020072304 555627805 /nfs/dbraw/zinc/62/78/05/555627805.db2.gz NNLXOODFQDAYJC-MFKUBSTISA-N -1 0 486.492 3.665 50 30 JHEARM CCn1cc(S(=O)(=O)[N-]c2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)cn1 ZINC000020215384 555711471 /nfs/dbraw/zinc/71/14/71/555711471.db2.gz LKIXDIFFPZXIJX-UHFFFAOYSA-N -1 0 479.374 3.924 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000019792685 556371508 /nfs/dbraw/zinc/37/15/08/556371508.db2.gz IDGXCWUIANRXLX-FQEVSTJZSA-N -1 0 459.882 3.800 50 30 JHEARM COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1OCc1ccc(Cl)cc1Cl ZINC000008722311 569598970 /nfs/dbraw/zinc/59/89/70/569598970.db2.gz ANRNEZGUMWEGHJ-DVJAICMQSA-N -1 0 482.345 3.977 50 30 JHEARM COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000095483291 569725074 /nfs/dbraw/zinc/72/50/74/569725074.db2.gz ZYBDDFJESCCTIA-NRFANRHFSA-N -1 0 469.538 3.926 50 30 JHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000100149765 569754042 /nfs/dbraw/zinc/75/40/42/569754042.db2.gz PDSIQUMJXLUWNP-OQKWZONESA-N -1 0 451.424 3.817 50 30 JHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000100149586 569754044 /nfs/dbraw/zinc/75/40/44/569754044.db2.gz JQWKVUQUSXCLMP-OQKWZONESA-N -1 0 451.424 3.817 50 30 JHEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)CC(c4ccccc4)CC3=O)cc2)n1 ZINC000100942140 569777036 /nfs/dbraw/zinc/77/70/36/569777036.db2.gz VHCKHVGFKFCTDV-UHFFFAOYSA-N -1 0 462.531 3.597 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495014 569800097 /nfs/dbraw/zinc/80/00/97/569800097.db2.gz SIXHMYFKLJNOQN-LJQANCHMSA-N -1 0 451.504 3.500 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102928515 569827209 /nfs/dbraw/zinc/82/72/09/569827209.db2.gz YFHGJVGOOAGOSD-IBOXJLQUSA-N -1 0 483.458 3.756 50 30 JHEARM CCCC[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[O-] ZINC000104209212 569843093 /nfs/dbraw/zinc/84/30/93/569843093.db2.gz DTIXJPIQFBUQIS-HNNXBMFYSA-N -1 0 489.353 3.712 50 30 JHEARM CC(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)cc1 ZINC000198711980 569873904 /nfs/dbraw/zinc/87/39/04/569873904.db2.gz MLYGKYJCDLBWLE-UHFFFAOYSA-N -1 0 480.476 3.888 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000252347007 570080022 /nfs/dbraw/zinc/08/00/22/570080022.db2.gz RMDHGXDQIQAJFN-RXLCTCQVSA-N -1 0 491.650 3.710 50 30 JHEARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21 ZINC000252678862 570094220 /nfs/dbraw/zinc/09/42/20/570094220.db2.gz GVNOMTTZIUATIN-UHFFFAOYSA-N -1 0 460.259 3.902 50 30 JHEARM COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)cc1O ZINC000253409251 570097435 /nfs/dbraw/zinc/09/74/35/570097435.db2.gz LPHVENRMDHZQPB-FIJRTHIRSA-N -1 0 488.448 3.921 50 30 biogenic JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102715831 130262026 /nfs/dbraw/zinc/26/20/26/130262026.db2.gz UGWMCTOJUIOWSA-MRJHHRETSA-N -1 0 462.458 3.795 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102723043 130268438 /nfs/dbraw/zinc/26/84/38/130268438.db2.gz DXNSUZJWJIUHPZ-HVESIFNPSA-N -1 0 498.513 3.783 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102732264 130275998 /nfs/dbraw/zinc/27/59/98/130275998.db2.gz NJRRWIXSVYTCFN-YDJIHCHBSA-N -1 0 465.418 3.535 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102798820 130307423 /nfs/dbraw/zinc/30/74/23/130307423.db2.gz JXQFCQNYVZBVIK-LFVOPCPISA-N -1 0 452.488 3.882 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102881585 130358652 /nfs/dbraw/zinc/35/86/52/130358652.db2.gz QHHQKNYXFBRONA-UYTDBDHRSA-N -1 0 483.458 3.674 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102883898 130364399 /nfs/dbraw/zinc/36/43/99/130364399.db2.gz MYSPPEIUCRCHSL-WOOAAIBNSA-N -1 0 494.525 3.882 50 30 JHEARM C=CCNC(=O)c1ccc(Oc2cccc([N-]S(=O)(=O)c3cc(C)ccc3NC(C)=O)c2)nc1 ZINC000033280016 518937848 /nfs/dbraw/zinc/93/78/48/518937848.db2.gz BZZCJWPWOVRSQE-UHFFFAOYSA-N -1 0 480.546 3.857 50 30 JHEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000009285158 518942845 /nfs/dbraw/zinc/94/28/45/518942845.db2.gz QPVBGEAIYJTBQG-UHFFFAOYSA-N -1 0 474.174 3.928 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 ZINC000009281472 519024405 /nfs/dbraw/zinc/02/44/05/519024405.db2.gz ZCHGMAVDHQDKNZ-LJQANCHMSA-N -1 0 491.525 3.981 50 30 JHEARM CCOc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Br)c1OC ZINC000009222747 520672042 /nfs/dbraw/zinc/67/20/42/520672042.db2.gz YEWMJBYRDGQFBN-GFCCVEGCSA-N -1 0 453.314 3.655 50 30 JHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000009434486 520898523 /nfs/dbraw/zinc/89/85/23/520898523.db2.gz VLMMUZUQAWTHBH-XLNRJJMWSA-N -1 0 451.424 3.817 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C ZINC000016730330 522420441 /nfs/dbraw/zinc/42/04/41/522420441.db2.gz WATPPAHMVQOMGC-KRWDZBQOSA-N -1 0 467.478 3.864 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C ZINC000009068010 522423831 /nfs/dbraw/zinc/42/38/31/522423831.db2.gz MWMIJXVTEVFZLM-KRWDZBQOSA-N -1 0 468.487 3.931 50 30 JHEARM COc1ccc(Cc2n[n-]c(N/N=C/C(Br)=C/c3ccccc3)nc2=O)cc1OC ZINC000009339674 524161624 /nfs/dbraw/zinc/16/16/24/524161624.db2.gz WJDFXTYOBLAVKJ-AUZYXHAQSA-N -1 0 470.327 3.607 50 30 JHEARM Cc1cc(C)n(-c2nc(N=NCc3cc([N+](=O)[O-])ccc3[O-])nc(Nc3ccc(C)cc3)n2)n1 ZINC000036007472 524497411 /nfs/dbraw/zinc/49/74/11/524497411.db2.gz NPBAUQVYCYBUFC-FSJBWODESA-N -1 0 459.470 3.786 50 30 JHEARM Cc1ccc(N2C(=O)C(=CNc3ccc(I)c(C)c3)C(=O)[N-]C2=S)cc1 ZINC000009262139 524925914 /nfs/dbraw/zinc/92/59/14/524925914.db2.gz PQMRJCHPCDEMAF-LKKXKRCMSA-N -1 0 477.327 3.674 50 30 JHEARM [O-]c1c(Br)cc(CN=Nc2nn3cnnc3c3ccccc32)cc1Br ZINC000009216576 526323021 /nfs/dbraw/zinc/32/30/21/526323021.db2.gz LCYFCGABWXXZJJ-FBCYGCLPSA-N -1 0 462.105 3.954 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)n1 ZINC000009254100 526426370 /nfs/dbraw/zinc/42/63/70/526426370.db2.gz ULCMYHVCSWHLLU-LJQANCHMSA-N -1 0 484.555 3.869 50 30 JHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)c3C#N)cc2)c1C ZINC000002841893 526641621 /nfs/dbraw/zinc/64/16/21/526641621.db2.gz ATWALYBYFPQVAQ-UHFFFAOYSA-N -1 0 471.564 3.707 50 30 JHEARM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000033348079 527040917 /nfs/dbraw/zinc/04/09/17/527040917.db2.gz SOJFEYRKAJATNF-AWNIVKPZSA-N -1 0 465.241 3.863 50 30 JHEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000020533374 527122448 /nfs/dbraw/zinc/12/24/48/527122448.db2.gz FWOXBHGJQCZBSM-ITYLOYPMSA-N -1 0 456.542 3.785 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000102715334 536854591 /nfs/dbraw/zinc/85/45/91/536854591.db2.gz PUEHVUSSGAYTAU-WOOAAIBNSA-N -1 0 460.324 3.834 50 30 JHEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)cc1 ZINC000002825903 554366370 /nfs/dbraw/zinc/36/63/70/554366370.db2.gz FHJFPCCRSNQKBR-AQTBWJFISA-N -1 0 489.600 3.582 50 30 JHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)cc3OC)cc2)s1 ZINC000006101578 554505274 /nfs/dbraw/zinc/50/52/74/554505274.db2.gz YAPUVIGELAWKDR-VAWYXSNFSA-N -1 0 474.564 3.727 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738655 554640302 /nfs/dbraw/zinc/64/03/02/554640302.db2.gz NGYUYYNQVGQLNL-NRFANRHFSA-N -1 0 478.457 3.570 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845705 554743641 /nfs/dbraw/zinc/74/36/41/554743641.db2.gz NMUUUVZKZNZJPB-WLRWDXFRSA-N -1 0 478.486 3.861 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)s1 ZINC000009190977 554962732 /nfs/dbraw/zinc/96/27/32/554962732.db2.gz UAJWKLDMPMXQFN-SFHVURJKSA-N -1 0 453.451 3.540 50 30 JHEARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N ZINC000009234772 555008646 /nfs/dbraw/zinc/00/86/46/555008646.db2.gz BSLGGHQKQZJUQH-BQYQJAHWSA-N -1 0 468.853 3.645 50 30 JHEARM Cc1nn(C)cc1S(=O)(=O)[N-]c1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 ZINC000020296075 555763733 /nfs/dbraw/zinc/76/37/33/555763733.db2.gz RRTFKYXDRDRBKO-UHFFFAOYSA-N -1 0 479.374 3.750 50 30 JHEARM N#Cc1c(N)sc2c1CCN(c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccccc1)C2 ZINC000012548663 556027336 /nfs/dbraw/zinc/02/73/36/556027336.db2.gz DRBQORJRKNLTBR-UHFFFAOYSA-N -1 0 462.560 3.509 50 30 JHEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)cc1OC ZINC000012886643 556124652 /nfs/dbraw/zinc/12/46/52/556124652.db2.gz UBUVGIQHEXDTPS-VVNKCDPRSA-N -1 0 489.480 3.641 50 30 biogenic JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000017124130 556220605 /nfs/dbraw/zinc/22/06/05/556220605.db2.gz UPIGAHDLUGCWCP-GOSISDBHSA-N -1 0 479.514 3.733 50 30 JHEARM COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c1OCc1ccc(Cl)cc1Cl ZINC000008722310 569598951 /nfs/dbraw/zinc/59/89/51/569598951.db2.gz ANRNEZGUMWEGHJ-ZLAIJAOWSA-N -1 0 482.345 3.977 50 30 JHEARM C#CCOc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221100 569738560 /nfs/dbraw/zinc/73/85/60/569738560.db2.gz BZSYOFRIFNMSGG-INIZCTEOSA-N -1 0 486.432 3.735 50 30 biogenic JHEARM O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1 ZINC000100649859 569766058 /nfs/dbraw/zinc/76/60/58/569766058.db2.gz FZEANNZCQTWKJI-UHFFFAOYSA-N -1 0 464.455 3.592 50 30 JHEARM COc1ccc(NC(=O)C(=O)C=C([O-])c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c(OC)c1 ZINC000100721750 569767821 /nfs/dbraw/zinc/76/78/21/569767821.db2.gz ZWZDCRRNFJYVKL-UHFFFAOYSA-N -1 0 498.491 3.703 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495081 569800027 /nfs/dbraw/zinc/80/00/27/569800027.db2.gz FNNHBSZLGCCGJM-LJQANCHMSA-N -1 0 481.530 3.509 50 30 JHEARM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000101904975 569807829 /nfs/dbraw/zinc/80/78/29/569807829.db2.gz FEIKXXBNXGLLGN-RHZWSATBSA-N -1 0 467.478 3.930 50 30 JHEARM CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2ccc([N+](=O)[O-])c([O-])c2)C1=O ZINC000103107435 569832891 /nfs/dbraw/zinc/83/28/91/569832891.db2.gz ULJOJYUAMJUTTN-VCHYOVAHSA-N -1 0 472.475 3.861 50 30 JHEARM CCCC[C@@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[O-] ZINC000104209218 569843121 /nfs/dbraw/zinc/84/31/21/569843121.db2.gz DTIXJPIQFBUQIS-OAHLLOKOSA-N -1 0 489.353 3.712 50 30 JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc(F)cc1 ZINC000104249399 569844063 /nfs/dbraw/zinc/84/40/63/569844063.db2.gz RQCSLWZMHDJYMX-YDJIHCHBSA-N -1 0 479.335 3.886 50 30 JHEARM COc1ccc(-c2cnc(-n3[n-]c(C)c([C@@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000106464844 569854184 /nfs/dbraw/zinc/85/41/84/569854184.db2.gz BDNWCJAXDOQPAR-RXVVDRJESA-N -1 0 459.531 3.775 50 30 JHEARM COc1cc([C@@H](CC(=O)[O-])c2c3c(ccc2O)C(=O)/C(=C\c2cccnc2)O3)cc(OC)c1O ZINC000217967423 569882314 /nfs/dbraw/zinc/88/23/14/569882314.db2.gz PVPXAZAYPXRDBK-YSNFCQRUSA-N -1 0 463.442 3.733 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3ccc4ccccc43)C1=O)O2 ZINC000253399609 570096365 /nfs/dbraw/zinc/09/63/65/570096365.db2.gz DCZCMAJGTWTENW-HACONHBVSA-N -1 0 486.524 3.813 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)CCc3ccco3)C1=O)O2 ZINC000263585065 570170812 /nfs/dbraw/zinc/17/08/12/570170812.db2.gz DSJJRUZSICAITQ-RMDHYYEKSA-N -1 0 465.502 3.773 50 30 biogenic JHEARM C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCC(=O)[O-])Nc1ccccc1-2 ZINC000009601843 194804590 /nfs/dbraw/zinc/80/45/90/194804590.db2.gz DJNZUYIWDUMFSN-FQEVSTJZSA-N -1 0 452.492 3.792 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102501173 130154881 /nfs/dbraw/zinc/15/48/81/130154881.db2.gz QVJWLNCOQWYLPH-YDJIHCHBSA-N -1 0 486.908 3.753 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C ZINC000102804183 130311735 /nfs/dbraw/zinc/31/17/35/130311735.db2.gz JKFJYTHSBSLQPC-IBOXJLQUSA-N -1 0 456.451 3.905 50 30 JHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000002899962 519015224 /nfs/dbraw/zinc/01/52/24/519015224.db2.gz YVBUOSGDYUZLQL-LFIBNONCSA-N -1 0 457.280 3.689 50 30 JHEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009087157 519061650 /nfs/dbraw/zinc/06/16/50/519061650.db2.gz RUQGMLAPYJDOCQ-NRFANRHFSA-N -1 0 491.525 3.965 50 30 JHEARM CCC(=O)[N-]C(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F ZINC000033353607 521170555 /nfs/dbraw/zinc/17/05/55/521170555.db2.gz ICBZFGYKQNGGOK-RXMQYKEDSA-N -1 0 461.199 3.586 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000009370459 522422484 /nfs/dbraw/zinc/42/24/84/522422484.db2.gz UBOKQIZLCFWUPQ-GOSISDBHSA-N -1 0 479.514 3.733 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000016700260 522422772 /nfs/dbraw/zinc/42/27/72/522422772.db2.gz MDMHVZGAIOZRMH-HNNXBMFYSA-N -1 0 485.499 3.991 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C ZINC000009068014 522423890 /nfs/dbraw/zinc/42/38/90/522423890.db2.gz MWMIJXVTEVFZLM-QGZVFWFLSA-N -1 0 468.487 3.931 50 30 JHEARM CN=C(Nc1cc(Cl)ccc1Cl)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000015930216 523672580 /nfs/dbraw/zinc/67/25/80/523672580.db2.gz BTLKWALVMGYASF-HNNXBMFYSA-N -1 0 452.319 3.964 50 30 JHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009357336 525220812 /nfs/dbraw/zinc/22/08/12/525220812.db2.gz YPTXIRBWNLMZCC-OAQYLSRUSA-N -1 0 498.944 3.779 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)s1 ZINC000009471288 526355189 /nfs/dbraw/zinc/35/51/89/526355189.db2.gz LVUTWVIISSWVEN-GOSISDBHSA-N -1 0 453.451 3.540 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1 ZINC000009442488 526400402 /nfs/dbraw/zinc/40/04/02/526400402.db2.gz UAUZOUZCEZYAGG-BBRMVZONSA-N -1 0 496.010 3.559 50 30 JHEARM O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000002084281 527042892 /nfs/dbraw/zinc/04/28/92/527042892.db2.gz SOJFEYRKAJATNF-MLPAPPSSSA-N -1 0 465.241 3.863 50 30 JHEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000022806749 527122865 /nfs/dbraw/zinc/12/28/65/527122865.db2.gz BGAFMHRNOYQRQD-XKZIYDEJSA-N -1 0 499.361 3.627 50 30 JHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009370457 527584021 /nfs/dbraw/zinc/58/40/21/527584021.db2.gz MAQQKBUAOFOUJP-SFHVURJKSA-N -1 0 489.278 3.800 50 30 JHEARM COc1cc(NC(=Nc2nc3c(c(=O)[n-]2)CCCC3)NC(=O)c2ccc(Cl)cc2)cc(OC)c1 ZINC000002239462 554109028 /nfs/dbraw/zinc/10/90/28/554109028.db2.gz KOMPKWGYOKURSQ-UHFFFAOYSA-N -1 0 481.940 3.849 50 30 JHEARM O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cccc(Br)c1[O-] ZINC000002275490 554128721 /nfs/dbraw/zinc/12/87/21/554128721.db2.gz MTQDDJWCHIISRU-QPSGOUHRSA-N -1 0 462.101 3.991 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004125954 554475739 /nfs/dbraw/zinc/47/57/39/554475739.db2.gz IUROIAIJXDWNPM-LJQANCHMSA-N -1 0 467.503 3.655 50 30 JHEARM O=C([O-])c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000008763910 554664462 /nfs/dbraw/zinc/66/44/62/554664462.db2.gz SHWIONPIUOUFNT-HXUWFJFHSA-N -1 0 460.398 3.782 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008779361 554676600 /nfs/dbraw/zinc/67/66/00/554676600.db2.gz LCOSCQYPNXKLRP-QGZVFWFLSA-N -1 0 479.470 3.929 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845738 554743660 /nfs/dbraw/zinc/74/36/60/554743660.db2.gz KLKGKOPMLNQKLF-JEOXALJRSA-N -1 0 478.486 3.861 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009370875 555133186 /nfs/dbraw/zinc/13/31/86/555133186.db2.gz COQBDHNBMLLBDU-FQEVSTJZSA-N -1 0 468.918 3.770 50 30 JHEARM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C(=O)Nc3ccc(F)cc32)cc1 ZINC000013527725 555487924 /nfs/dbraw/zinc/48/79/24/555487924.db2.gz LQPJWWBNKLMOMU-UHFFFAOYSA-N -1 0 485.453 3.961 50 30 JHEARM CCOC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000013940346 555650900 /nfs/dbraw/zinc/65/09/00/555650900.db2.gz PJOMBGGJEPYSEQ-XTCLZLMSSA-N -1 0 457.446 3.991 50 30 JHEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000020309015 555765316 /nfs/dbraw/zinc/76/53/16/555765316.db2.gz VPIOVMGOHJTKKJ-NRFANRHFSA-N -1 0 491.371 4.000 50 30 JHEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)N1CCn2c3ccccc3nc21 ZINC000082063250 569707962 /nfs/dbraw/zinc/70/79/62/569707962.db2.gz FGSUFNFKVIVYCH-HXUWFJFHSA-N -1 0 463.538 3.983 50 30 biogenic JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4OC)c3=O)n2)cc1 ZINC000100527748 569763866 /nfs/dbraw/zinc/76/38/66/569763866.db2.gz GSTWHMCARYMWJY-LYBHJNIJSA-N -1 0 466.479 3.926 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O ZINC000101766472 569804862 /nfs/dbraw/zinc/80/48/62/569804862.db2.gz GXFCVXLDMDYHAD-LJQANCHMSA-N -1 0 451.504 3.500 50 30 JHEARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000003301015 194272367 /nfs/dbraw/zinc/27/23/67/194272367.db2.gz IOUWCPLNOTURQQ-UHFFFAOYSA-N -1 0 452.448 3.528 50 30 JHEARM COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459034 194427836 /nfs/dbraw/zinc/42/78/36/194427836.db2.gz DBXLCKFJGISSQC-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM O=C1C(=O)N(CCCO)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102574885 130215147 /nfs/dbraw/zinc/21/51/47/130215147.db2.gz ZTSIHIKZMOJRTH-HVESIFNPSA-N -1 0 450.716 3.907 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C ZINC000102715726 130262071 /nfs/dbraw/zinc/26/20/71/130262071.db2.gz GPNZDPCHFQLSND-GROYHEBESA-N -1 0 468.487 3.774 50 30 JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102724991 130269871 /nfs/dbraw/zinc/26/98/71/130269871.db2.gz GKVYSFYOPXQPBC-YDJIHCHBSA-N -1 0 461.345 3.747 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102729920 130273920 /nfs/dbraw/zinc/27/39/20/130273920.db2.gz SOESZWLVGJEDKS-UYTDBDHRSA-N -1 0 456.451 3.905 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102732267 130275977 /nfs/dbraw/zinc/27/59/77/130275977.db2.gz NJRRWIXSVYTCFN-NHFXJNLRSA-N -1 0 465.418 3.535 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102798706 130307123 /nfs/dbraw/zinc/30/71/23/130307123.db2.gz VBEBNPRJNHHUQM-UYTDBDHRSA-N -1 0 483.458 3.674 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102798870 130307390 /nfs/dbraw/zinc/30/73/90/130307390.db2.gz HVJMRCFDTRNUGG-GHNGSUTGSA-N -1 0 498.513 3.865 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102896095 130377960 /nfs/dbraw/zinc/37/79/60/130377960.db2.gz IBKXYBPBKDAHAV-NHFXJNLRSA-N -1 0 468.918 3.614 50 30 JHEARM C=CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000009323852 518837170 /nfs/dbraw/zinc/83/71/70/518837170.db2.gz WJEDQOPZIPLICY-LICLKQGHSA-N -1 0 487.306 3.814 50 30 JHEARM C=CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(OC)c1 ZINC000016091315 519136687 /nfs/dbraw/zinc/13/66/87/519136687.db2.gz JYQBCFDASPTWJK-UHFFFAOYSA-N -1 0 459.549 3.699 50 30 JHEARM C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000009544451 519256698 /nfs/dbraw/zinc/25/66/98/519256698.db2.gz YNPGEUOXLFJJPA-CQSZACIVSA-N -1 0 451.504 3.603 50 30 JHEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)CC1 ZINC000004120574 521121626 /nfs/dbraw/zinc/12/16/26/521121626.db2.gz OQLQTEJYIKMDDA-LPYMAVHISA-N -1 0 461.316 3.872 50 30 JHEARM COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)ccc1OCC(=O)[O-] ZINC000015015643 521969009 /nfs/dbraw/zinc/96/90/09/521969009.db2.gz QIUHDCJCKAJICW-SXGWCWSVSA-N -1 0 463.309 3.813 50 30 JHEARM CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1nnc(C(C)C)s1 ZINC000018094203 522923615 /nfs/dbraw/zinc/92/36/15/522923615.db2.gz NHSQJMDBOPMJGM-HNNXBMFYSA-N -1 0 470.580 3.801 50 30 JHEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)cc1 ZINC000008789982 523424576 /nfs/dbraw/zinc/42/45/76/523424576.db2.gz DIHVLYWBYFLGKD-RWTNITNYSA-N -1 0 459.454 3.632 50 30 biogenic JHEARM COc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(NCc3ccco3)[nH]2)cc1 ZINC000036026042 524719353 /nfs/dbraw/zinc/71/93/53/524719353.db2.gz UKNRGOBWRJHVPE-WYMPLXKRSA-N -1 0 476.453 3.889 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000008926493 525389432 /nfs/dbraw/zinc/38/94/32/525389432.db2.gz PBQZUZZDZPHDMB-QFIPXVFZSA-N -1 0 498.488 3.835 50 30 JHEARM N#CCCN(C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1F)c1ccccc1 ZINC000003530071 526450933 /nfs/dbraw/zinc/45/09/33/526450933.db2.gz DYIANDUBUNOHAB-UHFFFAOYSA-N -1 0 499.495 3.869 50 30 JHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000001211752 553933045 /nfs/dbraw/zinc/93/30/45/553933045.db2.gz MIBWDRCSXAMZQT-MHWRWJLKSA-N -1 0 471.307 3.867 50 30 JHEARM Brc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)oc1I ZINC000008384870 554567812 /nfs/dbraw/zinc/56/78/12/554567812.db2.gz QGIUCXAUFRVFKH-UBKPWBPPSA-N -1 0 483.067 3.912 50 30 JHEARM COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000008395932 554570614 /nfs/dbraw/zinc/57/06/14/554570614.db2.gz JCTAELIBAHONMA-XBAFYDFSSA-N -1 0 497.573 3.618 50 30 JHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008426295 554581375 /nfs/dbraw/zinc/58/13/75/554581375.db2.gz GTFQJDBSGZCHIW-JOCHJYFZSA-N -1 0 451.475 3.947 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000020101756 555634377 /nfs/dbraw/zinc/63/43/77/555634377.db2.gz ZYJFSCKCVGTUBL-FQEVSTJZSA-N -1 0 459.882 3.800 50 30 JHEARM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175594 555681667 /nfs/dbraw/zinc/68/16/67/555681667.db2.gz UXRVTKZRVXCELC-CXAGYDPISA-N -1 0 482.489 3.721 50 30 JHEARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000015658643 555922486 /nfs/dbraw/zinc/92/24/86/555922486.db2.gz PJQQRNGGHIVKKV-WOJGMQOQSA-N -1 0 451.442 3.878 50 30 JHEARM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000085604003 569711070 /nfs/dbraw/zinc/71/10/70/569711070.db2.gz XIVOBOJQPNEUSC-UXHICEINSA-N -1 0 497.566 3.917 50 30 in-vitro,metabolite JHEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000100262340 569756510 /nfs/dbraw/zinc/75/65/10/569756510.db2.gz AXXTXFPIZCXIHR-IRISZBEPSA-N -1 0 451.426 3.994 50 30 JHEARM COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000100260502 569756542 /nfs/dbraw/zinc/75/65/42/569756542.db2.gz PDBGHSRLNFYEGK-OMUIKQHUSA-N -1 0 490.921 3.832 50 30 JHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)NCc1ccccc1 ZINC000101466524 569798690 /nfs/dbraw/zinc/79/86/90/569798690.db2.gz WPUZXQHZHSEQJQ-HPNDGRJYSA-N -1 0 456.462 3.715 50 30 JHEARM CCOC(=O)C(=CNN=c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)[n-]1)C(C)=O ZINC000102013951 569809087 /nfs/dbraw/zinc/80/90/87/569809087.db2.gz DDAUGZQGBGLJOT-XCCUDKMUSA-N -1 0 454.405 3.972 50 30 JHEARM O=C([O-])CCSC1=C/C(=N\S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O ZINC000103693011 569837105 /nfs/dbraw/zinc/83/71/05/569837105.db2.gz LSDHWPCKFATJKO-RCCKNPSSSA-N -1 0 480.907 3.714 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000252347005 570080010 /nfs/dbraw/zinc/08/00/10/570080010.db2.gz RMDHGXDQIQAJFN-AZFDKITHSA-N -1 0 491.650 3.710 50 30 JHEARM CC(/C=C\c1ccc(N(C)C)cc1)=NN1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000252625290 570088266 /nfs/dbraw/zinc/08/82/66/570088266.db2.gz QGSFREPROQEGDZ-YCQDUGCGSA-N -1 0 479.562 3.747 50 30 JHEARM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Cl)c1OCc1ccccc1C#N ZINC000009295542 194671648 /nfs/dbraw/zinc/67/16/48/194671648.db2.gz NZWOMNGMHNCMAJ-VOTSOKGWSA-N -1 0 454.826 3.667 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102493020 130147701 /nfs/dbraw/zinc/14/77/01/130147701.db2.gz NXCXBKANBUNLKU-IBOXJLQUSA-N -1 0 452.404 3.586 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102561297 130209449 /nfs/dbraw/zinc/20/94/49/130209449.db2.gz NNIGQULYTPANTM-JBCNATCCSA-N -1 0 450.447 3.722 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102884598 130365685 /nfs/dbraw/zinc/36/56/85/130365685.db2.gz QJCOCSNBMVTLPN-YWJBVVMDSA-N -1 0 475.251 3.679 50 30 JHEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000002971691 518319739 /nfs/dbraw/zinc/31/97/39/518319739.db2.gz UWYRSTDBNATPRI-NTEUORMPSA-N -1 0 470.865 3.885 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000002971489 519123642 /nfs/dbraw/zinc/12/36/42/519123642.db2.gz FNRMFCXXHGNDLP-YBEGLDIGSA-N -1 0 473.348 3.723 50 30 JHEARM CCC(=O)[N-]C(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F ZINC000033353608 521171529 /nfs/dbraw/zinc/17/15/29/521171529.db2.gz ICBZFGYKQNGGOK-YFKPBYRVSA-N -1 0 461.199 3.586 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)nc1C ZINC000016806139 522423034 /nfs/dbraw/zinc/42/30/34/522423034.db2.gz BLMIKROQKWMVOU-HXPMCKFVSA-N -1 0 491.525 3.739 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009185627 522917822 /nfs/dbraw/zinc/91/78/22/522917822.db2.gz ZMBLHBFOVXSCRR-GOSISDBHSA-N -1 0 456.476 3.853 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009380606 526271372 /nfs/dbraw/zinc/27/13/72/526271372.db2.gz HRMCCDOHMFLPNH-INIZCTEOSA-N -1 0 452.404 3.742 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009374020 526271900 /nfs/dbraw/zinc/27/19/00/526271900.db2.gz UKDLVQLNFGFSJV-MRXNPFEDSA-N -1 0 452.404 3.742 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009969585 526353918 /nfs/dbraw/zinc/35/39/18/526353918.db2.gz NQWGJSAFDFJXIF-QGZVFWFLSA-N -1 0 454.439 3.985 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000001155986 553918924 /nfs/dbraw/zinc/91/89/24/553918924.db2.gz PRHTZWHLCPWTEQ-LFVRLGFBSA-N -1 0 494.500 3.852 50 30 JHEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001185955 553930574 /nfs/dbraw/zinc/93/05/74/553930574.db2.gz CJVVKQMWJMKFID-PDGQHHTCSA-N -1 0 464.344 3.868 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001450334 553973656 /nfs/dbraw/zinc/97/36/56/553973656.db2.gz ZRZKRMLWGHXOON-FQEVSTJZSA-N -1 0 465.418 3.691 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006143923 554509544 /nfs/dbraw/zinc/50/95/44/554509544.db2.gz SDJGNLLZGLSJPJ-SFHVURJKSA-N -1 0 466.475 3.936 50 30 JHEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008846455 554744863 /nfs/dbraw/zinc/74/48/63/554744863.db2.gz APXCVKRTGDEGAU-QFIPXVFZSA-N -1 0 474.425 3.841 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000008926489 554823209 /nfs/dbraw/zinc/82/32/09/554823209.db2.gz VBBIJHXHNZHAJY-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCCCC3)n2)c1 ZINC000013563287 555498187 /nfs/dbraw/zinc/49/81/87/555498187.db2.gz IBMITUZMADBVBV-QRVIBDJDSA-N -1 0 452.450 3.804 50 30 JHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC ZINC000013692765 555587413 /nfs/dbraw/zinc/58/74/13/555587413.db2.gz ZZNHYMAHNDSRAD-SFHVURJKSA-N -1 0 455.467 3.786 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000017123067 556219919 /nfs/dbraw/zinc/21/99/19/556219919.db2.gz WVRKLZILKHDYAM-MRXNPFEDSA-N -1 0 483.458 3.831 50 30 JHEARM CCOC(=O)c1ccc(-c2ccc(/C=N/n3c([O-])nc4c5ccc(OC)cc5[nH]c4c3=O)o2)cc1 ZINC000017181002 556235232 /nfs/dbraw/zinc/23/52/32/556235232.db2.gz HTWKZDGGDARLDR-LGJNPRDNSA-N -1 0 472.457 3.911 50 30 JHEARM N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)[O-])CC1 ZINC000032961693 556578630 /nfs/dbraw/zinc/57/86/30/556578630.db2.gz VTRAEXFDNMYUQA-UHFFFAOYSA-N -1 0 483.377 3.528 50 30 JHEARM O=C([O-])c1ccccc1NC(=S)N[C@@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl ZINC000008687502 562953443 /nfs/dbraw/zinc/95/34/43/562953443.db2.gz BNVBSMSTBHBPOG-MRXNPFEDSA-N -1 0 476.769 3.783 50 30 JHEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)c1c(C)nn(-c2ccc(Br)cc2)c1C ZINC000078564604 569706395 /nfs/dbraw/zinc/70/63/95/569706395.db2.gz TUCIVQUZLWHLNF-UHFFFAOYSA-N -1 0 453.318 3.550 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000101287201 569789311 /nfs/dbraw/zinc/78/93/11/569789311.db2.gz CTLHDSITRCJXDH-MOBKVPTQSA-N -1 0 474.469 3.961 50 30 JHEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000101313905 569792432 /nfs/dbraw/zinc/79/24/32/569792432.db2.gz REVZHIILSPSRJL-JBCNATCCSA-N -1 0 491.525 3.809 50 30 JHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000102863497 569825408 /nfs/dbraw/zinc/82/54/08/569825408.db2.gz HNXNFLFESNUABK-WOOAAIBNSA-N -1 0 460.324 3.834 50 30 JHEARM CCOC(=O)Cc1csc(N=NCc2cc(Br)cc(Br)c2[O-])n1 ZINC000004290265 194387193 /nfs/dbraw/zinc/38/71/93/194387193.db2.gz CPDZEDHTLWWZAQ-UBKPWBPPSA-N -1 0 463.151 3.925 50 30 JHEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006393680 194425202 /nfs/dbraw/zinc/42/52/02/194425202.db2.gz KUUCOLKYYSVQRI-JOCHJYFZSA-N -1 0 481.505 3.884 50 30 JHEARM COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459059 194427899 /nfs/dbraw/zinc/42/78/99/194427899.db2.gz NOJZBIKVIZBMON-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533503 195477649 /nfs/dbraw/zinc/47/76/49/195477649.db2.gz LTZTXAMQQZBEQH-QXIVLBKQSA-N -1 0 460.615 3.908 50 30 biogenic JHEARM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102602728 130221245 /nfs/dbraw/zinc/22/12/45/130221245.db2.gz SKFKQSXKRVHADS-NHFXJNLRSA-N -1 0 479.514 3.643 50 30 JHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1 ZINC000102747222 130288046 /nfs/dbraw/zinc/28/80/46/130288046.db2.gz TUYVXAAAZJFPCT-GROYHEBESA-N -1 0 455.492 3.898 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000102799972 130309173 /nfs/dbraw/zinc/30/91/73/130309173.db2.gz IVHKMKZELOSETG-LFVOPCPISA-N -1 0 493.541 3.967 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102862142 130333174 /nfs/dbraw/zinc/33/31/74/130333174.db2.gz BZEXLXJVZKPXHW-IDTYTIONSA-N -1 0 485.499 3.834 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102879539 130354894 /nfs/dbraw/zinc/35/48/94/130354894.db2.gz YTRYBKCLZPBPJS-IBOXJLQUSA-N -1 0 483.458 3.756 50 30 JHEARM C=CCOC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000094568740 518975902 /nfs/dbraw/zinc/97/59/02/518975902.db2.gz VSGLBFCDKZINCU-FQEVSTJZSA-N -1 0 456.520 3.581 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O ZINC000009311642 519124157 /nfs/dbraw/zinc/12/41/57/519124157.db2.gz WXJLQSMKBJHFSP-YVLHZVERSA-N -1 0 471.307 3.948 50 30 JHEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2CC)cc1 ZINC000012412079 521464159 /nfs/dbraw/zinc/46/41/59/521464159.db2.gz SLVRSZDDCWGQQL-AIUXHPFZSA-N -1 0 469.519 3.542 50 30 JHEARM COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-] ZINC000009296519 521995478 /nfs/dbraw/zinc/99/54/78/521995478.db2.gz YLGHBQLDMRYAEV-MFKUBSTISA-N -1 0 477.525 3.524 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009185628 522957247 /nfs/dbraw/zinc/95/72/47/522957247.db2.gz ZMBLHBFOVXSCRR-SFHVURJKSA-N -1 0 456.476 3.853 50 30 JHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1OC ZINC000009319913 523454311 /nfs/dbraw/zinc/45/43/11/523454311.db2.gz CZJDYLJPXQYWSX-SSDVNMTOSA-N -1 0 460.512 3.541 50 30 JHEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2[n-]n(-c3ccccc3)c(=O)c2C2=[NH+]CCCCC2)cc1 ZINC000003229609 525482384 /nfs/dbraw/zinc/48/23/84/525482384.db2.gz KQABIOVLSTWFSG-UHFFFAOYSA-N -1 0 467.551 3.964 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009380605 526271671 /nfs/dbraw/zinc/27/16/71/526271671.db2.gz HRMCCDOHMFLPNH-MRXNPFEDSA-N -1 0 452.404 3.742 50 30 JHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)NC1=O ZINC000009777506 527637381 /nfs/dbraw/zinc/63/73/81/527637381.db2.gz WFDLGVJDIVVPGI-HGFPGGDJSA-N -1 0 452.319 3.969 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845707 554743613 /nfs/dbraw/zinc/74/36/13/554743613.db2.gz NMUUUVZKZNZJPB-WYRIXSBYSA-N -1 0 478.486 3.861 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009354927 555119383 /nfs/dbraw/zinc/11/93/83/555119383.db2.gz FXNXSFLJXOVCIX-INIZCTEOSA-N -1 0 483.458 3.912 50 30 JHEARM N#CC(=C([O-])c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000013145787 555343480 /nfs/dbraw/zinc/34/34/80/555343480.db2.gz WOSOXLQSJKFGSR-QGZVFWFLSA-N -1 0 489.525 3.599 50 30 JHEARM CCCc1nnc(NC(=O)[C@@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[n-]2)s1 ZINC000020595920 555839023 /nfs/dbraw/zinc/83/90/23/555839023.db2.gz FNEZEZJZUAKKMC-MRXNPFEDSA-N -1 0 483.623 3.688 50 30 JHEARM CCCCCCn1nc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877039 556122131 /nfs/dbraw/zinc/12/21/31/556122131.db2.gz YUPFRTNBTSPJEH-GOSISDBHSA-N -1 0 452.536 3.775 50 30 JHEARM COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000013122126 556338950 /nfs/dbraw/zinc/33/89/50/556338950.db2.gz JCTAELIBAHONMA-RXURNDBSSA-N -1 0 497.573 3.618 50 30 JHEARM COc1ccc(C=NNc2nc(O)c(CC(=O)[O-])s2)cc1OCc1ccc(Cl)cc1Cl ZINC000008687546 562953460 /nfs/dbraw/zinc/95/34/60/562953460.db2.gz RPQLSLJHTBQUJZ-OYCFWJGQSA-N -1 0 482.345 3.977 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008441432 569590389 /nfs/dbraw/zinc/59/03/89/569590389.db2.gz PGYIJCDGPJKNJR-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM C#CCOc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221718 569738984 /nfs/dbraw/zinc/73/89/84/569738984.db2.gz WIINFEOEYFTJJP-INIZCTEOSA-N -1 0 486.432 3.735 50 30 biogenic JHEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000217339397 569879915 /nfs/dbraw/zinc/87/99/15/569879915.db2.gz HZWGULSLCDETLM-UGADATFLSA-N -1 0 493.666 3.789 50 30 biogenic JHEARM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)ccc1[O-] ZINC000252622046 570087536 /nfs/dbraw/zinc/08/75/36/570087536.db2.gz NNLXOODFQDAYJC-UHFFFAOYSA-N -1 0 486.492 3.665 50 30 JHEARM CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533501 570103327 /nfs/dbraw/zinc/10/33/27/570103327.db2.gz LTZTXAMQQZBEQH-NNKXPPFYSA-N -1 0 460.615 3.908 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nc4cc(C)ccc4[nH]3)C1=O)O2 ZINC000263585601 570171172 /nfs/dbraw/zinc/17/11/72/570171172.db2.gz KMNMFVVNIGPQTC-PGSXWIQSSA-N -1 0 487.512 3.543 50 30 biogenic JHEARM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000002947275 194176432 /nfs/dbraw/zinc/17/64/32/194176432.db2.gz INZRPEDMZMPGJK-MHWRWJLKSA-N -1 0 471.307 3.997 50 30 JHEARM COc1c(F)c(F)c(C([O-])=C2C(=O)C=C(c3c(F)c(F)c(OC)c(F)c3F)OC2=O)c(F)c1F ZINC000003666648 194356886 /nfs/dbraw/zinc/35/68/86/194356886.db2.gz HNVWSDCWVFBHKY-ZCFIWIBFSA-N -1 0 496.262 3.783 50 30 JHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008426297 194443628 /nfs/dbraw/zinc/44/36/28/194443628.db2.gz GTFQJDBSGZCHIW-QFIPXVFZSA-N -1 0 451.475 3.947 50 30 JHEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102602722 130221296 /nfs/dbraw/zinc/22/12/96/130221296.db2.gz SKFKQSXKRVHADS-YDJIHCHBSA-N -1 0 479.514 3.643 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102891284 130372692 /nfs/dbraw/zinc/37/26/92/130372692.db2.gz UQIOUXYIWUXGBH-UYTDBDHRSA-N -1 0 452.404 3.586 50 30 JHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000102924995 130395034 /nfs/dbraw/zinc/39/50/34/130395034.db2.gz ZKWODYIIHTYNCS-LYHOESIGSA-N -1 0 489.278 3.644 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1O ZINC000009311370 519124801 /nfs/dbraw/zinc/12/48/01/519124801.db2.gz GLGSJODRLBONAC-UYRXBGFRSA-N -1 0 480.517 3.983 50 30 JHEARM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000015304322 520779955 /nfs/dbraw/zinc/77/99/55/520779955.db2.gz FEIKXXBNXGLLGN-DKIOLRDMSA-N -1 0 467.478 3.930 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009242836 520881828 /nfs/dbraw/zinc/88/18/28/520881828.db2.gz JNJLQAGMYWERFM-NRFANRHFSA-N -1 0 450.447 3.879 50 30 JHEARM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009191243 521424384 /nfs/dbraw/zinc/42/43/84/521424384.db2.gz CDMVSLHURMQDLT-FQEVSTJZSA-N -1 0 479.514 3.799 50 30 JHEARM CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1[O-] ZINC000008881377 521610535 /nfs/dbraw/zinc/61/05/35/521610535.db2.gz GVFCOTIEPYMQNJ-UHFFFAOYSA-N -1 0 480.424 3.646 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccco2)nc1C ZINC000009462155 522423116 /nfs/dbraw/zinc/42/31/16/522423116.db2.gz JWQDTDIJPQHSFY-MRXNPFEDSA-N -1 0 454.460 3.623 50 30 JHEARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2F)cc1 ZINC000022502365 524686364 /nfs/dbraw/zinc/68/63/64/524686364.db2.gz JEYIXWITERJYKX-OAHLLOKOSA-N -1 0 497.504 3.691 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000009993277 527578463 /nfs/dbraw/zinc/57/84/63/527578463.db2.gz GERWFZGITRGHRF-NRFANRHFSA-N -1 0 455.438 3.778 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(F)c1 ZINC000006460079 554542221 /nfs/dbraw/zinc/54/22/21/554542221.db2.gz IDUCQKSKJUGBNM-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM O=C([O-])c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000008763911 554664433 /nfs/dbraw/zinc/66/44/33/554664433.db2.gz SHWIONPIUOUFNT-FQEVSTJZSA-N -1 0 460.398 3.782 50 30 in-vitro JHEARM C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000008845870 554743927 /nfs/dbraw/zinc/74/39/27/554743927.db2.gz BPTIRYJIZVYCAU-UHFFFAOYSA-N -1 0 467.985 3.918 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857445 554753808 /nfs/dbraw/zinc/75/38/08/554753808.db2.gz SWUGBSXLTYZFFF-JOCHJYFZSA-N -1 0 467.474 3.647 50 30 JHEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 ZINC000008868739 554762400 /nfs/dbraw/zinc/76/24/00/554762400.db2.gz WAMKOBBWSIXATJ-UHFFFAOYSA-N -1 0 485.975 3.625 50 30 JHEARM C=CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020310395 555768774 /nfs/dbraw/zinc/76/87/74/555768774.db2.gz QRRCEEDNOKLEKU-HSZRJFAPSA-N -1 0 498.963 3.521 50 30 JHEARM Cc1cc(C)nc(NC(=NCc2ccccc2)n2c(=O)cc3[n-]n(-c4ccccc4)c(=O)c3c2C)n1 ZINC000020353341 555781230 /nfs/dbraw/zinc/78/12/30/555781230.db2.gz BAFCBAKVRACBLV-UHFFFAOYSA-N -1 0 479.544 3.521 50 30 JHEARM O=S(=O)(N=C1CCCCCN1)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000013038919 556238530 /nfs/dbraw/zinc/23/85/30/556238530.db2.gz DLPZRIVCTQRPLI-UHFFFAOYSA-N -1 0 486.413 3.501 50 30 JHEARM COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000018038288 556278615 /nfs/dbraw/zinc/27/86/15/556278615.db2.gz DBBRYIRKIUNCCD-INNZGCGXSA-N -1 0 456.520 3.798 50 30 JHEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2CC)cc1 ZINC000100213460 569755584 /nfs/dbraw/zinc/75/55/84/569755584.db2.gz HKVJLASUVIHRHM-AIUXHPFZSA-N -1 0 469.519 3.542 50 30 JHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101494936 569800018 /nfs/dbraw/zinc/80/00/18/569800018.db2.gz CFGOXICWZDQQFH-HXUWFJFHSA-N -1 0 495.557 3.812 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000102929195 569827717 /nfs/dbraw/zinc/82/77/17/569827717.db2.gz IBANAFMOZPJDRT-GHNGSUTGSA-N -1 0 479.514 3.576 50 30 JHEARM Cn1c2ccccc2c2nnc(N=NCc3cc(Br)c([O-])c(Br)c3O)nc21 ZINC000252598697 570084791 /nfs/dbraw/zinc/08/47/91/570084791.db2.gz DCCXVABHBQREJG-UHFFFAOYSA-N -1 0 492.131 3.899 50 30 JHEARM Cc1nnc(C)n1N=Cc1c(Br)cc(Br)c([O-])c1Br ZINC000252627896 570088818 /nfs/dbraw/zinc/08/88/18/570088818.db2.gz SDOWPQMVSXBVIW-UHFFFAOYSA-N -1 0 452.932 3.770 50 30 JHEARM COc1cc(NC(C)=O)c(OC)cc1N=Nc1c(N)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000252631054 570089378 /nfs/dbraw/zinc/08/93/78/570089378.db2.gz VHFYQIYVGCCSJX-UHFFFAOYSA-N -1 0 499.742 3.709 50 30 JHEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679370 570094213 /nfs/dbraw/zinc/09/42/13/570094213.db2.gz LJRWPDIUIZTLOJ-ZJASCOGOSA-N -1 0 478.655 3.572 50 30 biogenic JHEARM C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-] ZINC000252695211 570095024 /nfs/dbraw/zinc/09/50/24/570095024.db2.gz WHJLNJKELQXEJE-WZXNUHEHSA-N -1 0 459.583 3.800 50 30 biogenic JHEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000012663000 195081619 /nfs/dbraw/zinc/08/16/19/195081619.db2.gz HZWGULSLCDETLM-KZTOSBNXSA-N -1 0 493.666 3.789 50 30 biogenic JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C ZINC000102692682 130239644 /nfs/dbraw/zinc/23/96/44/130239644.db2.gz KQNZKOMMSHUCMO-GHNGSUTGSA-N -1 0 480.498 3.579 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C ZINC000102698175 130244515 /nfs/dbraw/zinc/24/45/15/130244515.db2.gz MJPFOUQOPCVWMO-GROYHEBESA-N -1 0 468.487 3.774 50 30 JHEARM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000012342710 518317744 /nfs/dbraw/zinc/31/77/44/518317744.db2.gz ONFKRQXRHMHPRD-RIYZIHGNSA-N -1 0 460.229 3.580 50 30 JHEARM CCCCCCCc1c(=O)nc(SCCN2CCOCC2)n(C(=O)c2ccccc2)c1[O-] ZINC000033354079 520070595 /nfs/dbraw/zinc/07/05/95/520070595.db2.gz DIHLNRNECQECRV-UHFFFAOYSA-N -1 0 459.612 3.575 50 30 JHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)ccc2OC)O3)CC1 ZINC000020663661 521686906 /nfs/dbraw/zinc/68/69/06/521686906.db2.gz JHEQSJCRVRXAPE-BKUYFWCQSA-N -1 0 473.367 3.917 50 30 JHEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000009763427 521987349 /nfs/dbraw/zinc/98/73/49/521987349.db2.gz CVNBWBCVICWHIT-OYCFWJGQSA-N -1 0 482.345 3.977 50 30 JHEARM Cc1c(NC(=O)C(=O)C=C([O-])c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000009159990 525824568 /nfs/dbraw/zinc/82/45/68/525824568.db2.gz ADPPCBHJHMDFHW-PDGQHHTCSA-N -1 0 456.296 3.510 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102729091 536884166 /nfs/dbraw/zinc/88/41/66/536884166.db2.gz KZQJJXHZMZDCKG-NHFXJNLRSA-N -1 0 468.437 3.774 50 30 JHEARM CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000000852410 553798554 /nfs/dbraw/zinc/79/85/54/553798554.db2.gz IIOQRTBDMZUFNT-OAHLLOKOSA-N -1 0 452.319 3.964 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000008836161 554735858 /nfs/dbraw/zinc/73/58/58/554735858.db2.gz LLQVNEQJYLAOAB-GOSISDBHSA-N -1 0 498.513 3.940 50 30 JHEARM COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-] ZINC000008853512 554749536 /nfs/dbraw/zinc/74/95/36/554749536.db2.gz SFLXZAPPMTUXAE-VULFUBBASA-N -1 0 495.515 3.663 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008982222 554847284 /nfs/dbraw/zinc/84/72/84/554847284.db2.gz FXMNDEVNVPODCC-FQEVSTJZSA-N -1 0 486.908 3.909 50 30 JHEARM Cc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 ZINC000013145704 555343171 /nfs/dbraw/zinc/34/31/71/555343171.db2.gz PDHCPUGTPUEORS-GOSISDBHSA-N -1 0 485.562 3.769 50 30 JHEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013387777 555393789 /nfs/dbraw/zinc/39/37/89/555393789.db2.gz MGDASBQBPSQSQX-QFIPXVFZSA-N -1 0 453.491 3.927 50 30 JHEARM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO ZINC000062592204 569612618 /nfs/dbraw/zinc/61/26/18/569612618.db2.gz BVJSKAUUFXBDOB-NHCUHLMSSA-N -1 0 484.567 3.859 50 30 in-vitro JHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C3/C(=O)Nc4ccc(Br)cc43)cc2)s1 ZINC000096576632 569741476 /nfs/dbraw/zinc/74/14/76/569741476.db2.gz LDTKPBOKVNPPJT-UHFFFAOYSA-N -1 0 492.380 3.737 50 30 JHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC ZINC000100301615 569757111 /nfs/dbraw/zinc/75/71/11/569757111.db2.gz QKUQAJZGQJUVIU-QXMHVHEDSA-N -1 0 468.535 3.720 50 30 JHEARM COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000252613691 570086352 /nfs/dbraw/zinc/08/63/52/570086352.db2.gz JCTAELIBAHONMA-HUVIATTPSA-N -1 0 497.573 3.618 50 30 JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCOc3ccc(Cl)cc3)C1=O)O2 ZINC000253399187 570096276 /nfs/dbraw/zinc/09/62/76/570096276.db2.gz CRNXVMUHELDZBO-WGKDYUSESA-N -1 0 497.931 3.891 50 30 biogenic JHEARM O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1[O-] ZINC000059417917 195399903 /nfs/dbraw/zinc/39/99/03/195399903.db2.gz OGUSAEUIOLKVEI-YZSQISJMSA-N -1 0 488.552 3.723 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 ZINC000102488824 130142640 /nfs/dbraw/zinc/14/26/40/130142640.db2.gz IUQBENFEOBZCSN-GROYHEBESA-N -1 0 468.487 3.856 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102501182 130154953 /nfs/dbraw/zinc/15/49/53/130154953.db2.gz QVJWLNCOQWYLPH-NHFXJNLRSA-N -1 0 486.908 3.753 50 30 JHEARM O=C1C(=O)N(CCCO)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102574877 130215249 /nfs/dbraw/zinc/21/52/49/130215249.db2.gz ZTSIHIKZMOJRTH-GROYHEBESA-N -1 0 450.716 3.907 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000102721622 130267083 /nfs/dbraw/zinc/26/70/83/130267083.db2.gz FMHUPKYXYFJRKC-YDJIHCHBSA-N -1 0 465.418 3.535 50 30 JHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1 ZINC000012342712 518320816 /nfs/dbraw/zinc/32/08/16/518320816.db2.gz SQAIFQYGQRLNDY-JJIBRWJFSA-N -1 0 452.466 3.944 50 30 JHEARM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000002968579 519002151 /nfs/dbraw/zinc/00/21/51/519002151.db2.gz GYXXUOARSYDNFH-OQLLNIDSSA-N -1 0 475.270 3.828 50 30 JHEARM C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191474 519174051 /nfs/dbraw/zinc/17/40/51/519174051.db2.gz SLNRLSDFLWPTMX-UHFFFAOYSA-N -1 0 479.562 3.691 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009242673 522164732 /nfs/dbraw/zinc/16/47/32/522164732.db2.gz PBCWFIIRFHIKDS-MPBGBICISA-N -1 0 491.525 3.739 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005357258 523572647 /nfs/dbraw/zinc/57/26/47/523572647.db2.gz IPYGCFFEEPLIJV-KRWDZBQOSA-N -1 0 452.448 3.546 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000009109876 525382184 /nfs/dbraw/zinc/38/21/84/525382184.db2.gz QWRVZAFAQGXRSN-MRJHHRETSA-N -1 0 468.462 3.670 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1 ZINC000009980147 526426441 /nfs/dbraw/zinc/42/64/41/526426441.db2.gz SWUYJVJHMXBCHG-GOSISDBHSA-N -1 0 459.483 3.594 50 30 JHEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000033010325 526461237 /nfs/dbraw/zinc/46/12/37/526461237.db2.gz OUHWOUGCMKBZPP-UHFFFAOYSA-N -1 0 463.925 3.874 50 30 JHEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(N3CCCCCC3)[nH]c(N3CCCCCC3)n2)c1 ZINC000016675562 527368996 /nfs/dbraw/zinc/36/89/96/527368996.db2.gz FZGYEBGXJIZCAE-XQNSMLJCSA-N -1 0 454.535 3.692 50 30 JHEARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009310977 555087295 /nfs/dbraw/zinc/08/72/95/555087295.db2.gz IKALRPHKCHKFQJ-LPYMAVHISA-N -1 0 499.548 3.986 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000013550480 555491549 /nfs/dbraw/zinc/49/15/49/555491549.db2.gz XDHBFSYRDJKCHR-HXUWFJFHSA-N -1 0 465.418 3.691 50 30 JHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175600 555681693 /nfs/dbraw/zinc/68/16/93/555681693.db2.gz CNBFMXIVPJCWEF-ZBFHGGJFSA-N -1 0 482.489 3.721 50 30 JHEARM COc1ccc2c(c1)/C(=N/N=C/c1cc(Br)c([O-])c(Br)c1)C(=O)N2 ZINC000077024181 569704673 /nfs/dbraw/zinc/70/46/73/569704673.db2.gz USNICCNKQKARCC-FBCYGCLPSA-N -1 0 453.090 3.701 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 ZINC000101288172 569789634 /nfs/dbraw/zinc/78/96/34/569789634.db2.gz OAADYKOMHPVYLH-WOOAAIBNSA-N -1 0 491.525 3.824 50 30 JHEARM COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)[O-])S/C3=N/c3ccccc3OC)c2c1 ZINC000101379826 569795380 /nfs/dbraw/zinc/79/53/80/569795380.db2.gz AVOOEHIPFISOAC-RDQSSUSYSA-N -1 0 451.504 3.959 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000102071749 569809318 /nfs/dbraw/zinc/80/93/18/569809318.db2.gz NYKBTIHRZLRUTC-TYPHKJRUSA-N -1 0 459.531 3.566 50 30 JHEARM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(Cl)c(F)c2)C1=O ZINC000334163614 570185265 /nfs/dbraw/zinc/18/52/65/570185265.db2.gz YWNJMNBADCCOTL-ZROIWOOFSA-N -1 0 461.840 3.627 50 30 JHEARM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002947665 194176421 /nfs/dbraw/zinc/17/64/21/194176421.db2.gz LDMHHSDVQJRQSR-OQLLNIDSSA-N -1 0 489.709 3.790 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102495538 130149782 /nfs/dbraw/zinc/14/97/82/130149782.db2.gz YPJLFXJZYHBSQG-HOGKFDNTSA-N -1 0 453.491 3.771 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102716330 130262412 /nfs/dbraw/zinc/26/24/12/130262412.db2.gz ZOAGPPGZLRNKPI-GROYHEBESA-N -1 0 468.487 3.774 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102864654 130336413 /nfs/dbraw/zinc/33/64/13/130336413.db2.gz AKTUMRZWAOZVFZ-FDCFBWIESA-N -1 0 489.278 3.987 50 30 JHEARM C=CCn1c(=O)c2ccc(C(=O)N(C)CCCc3ccc(OC)c(OC)c3)cc2[n-]c1=S ZINC000010738944 519159540 /nfs/dbraw/zinc/15/95/40/519159540.db2.gz MHCUWTWWMNPFRI-UHFFFAOYSA-N -1 0 453.564 3.967 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000012468615 520881212 /nfs/dbraw/zinc/88/12/12/520881212.db2.gz LXSNVSUZSLWFCC-NRFANRHFSA-N -1 0 462.458 3.951 50 30 JHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000016215596 524381262 /nfs/dbraw/zinc/38/12/62/524381262.db2.gz ZPLPRVAWEZVVKN-FLFQWRMESA-N -1 0 460.406 3.731 50 30 JHEARM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000009259788 526738294 /nfs/dbraw/zinc/73/82/94/526738294.db2.gz MIICPPGHTATREA-SSDVNMTOSA-N -1 0 490.475 3.956 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102864652 536884743 /nfs/dbraw/zinc/88/47/43/536884743.db2.gz AKTUMRZWAOZVFZ-PJCCXHTNSA-N -1 0 489.278 3.987 50 30 JHEARM Cc1c(NC(=CC(=O)c2ccc(Br)cc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000001438620 553972384 /nfs/dbraw/zinc/97/23/84/553972384.db2.gz UWZNEMCIVBICGI-SFQUDFHCSA-N -1 0 456.296 3.510 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001450478 553973608 /nfs/dbraw/zinc/97/36/08/553973608.db2.gz JYXDMKHGQABIDW-FQEVSTJZSA-N -1 0 468.437 3.931 50 30 JHEARM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000002785220 554343760 /nfs/dbraw/zinc/34/37/60/554343760.db2.gz COJCPFNVOSMGFV-XDHOZWIPSA-N -1 0 495.329 3.865 50 30 JHEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OCC ZINC000002784783 554343832 /nfs/dbraw/zinc/34/38/32/554343832.db2.gz PFPUYNISDZTKCB-GZTJUZNOSA-N -1 0 469.291 3.526 50 30 JHEARM COc1ccc(OC)c([C@@H](C)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000002857941 554384293 /nfs/dbraw/zinc/38/42/93/554384293.db2.gz PWUHJAOWNJCFPC-CQSZACIVSA-N -1 0 473.580 3.754 50 30 JHEARM COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459031 554542219 /nfs/dbraw/zinc/54/22/19/554542219.db2.gz DBXLCKFJGISSQC-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000008779324 554676615 /nfs/dbraw/zinc/67/66/15/554676615.db2.gz PTICLGKVMKJYIW-QGZVFWFLSA-N -1 0 498.513 3.940 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008919374 554815987 /nfs/dbraw/zinc/81/59/87/554815987.db2.gz FXMNDEVNVPODCC-HXUWFJFHSA-N -1 0 486.908 3.909 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009370874 555133221 /nfs/dbraw/zinc/13/32/21/555133221.db2.gz COQBDHNBMLLBDU-HXUWFJFHSA-N -1 0 468.918 3.770 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000013569598 555507971 /nfs/dbraw/zinc/50/79/71/555507971.db2.gz RBRWBIHCSPENDM-GOSISDBHSA-N -1 0 498.513 3.940 50 30 JHEARM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013880925 555639373 /nfs/dbraw/zinc/63/93/73/555639373.db2.gz WTVXIJJHMBNUMZ-PIJRJAKLSA-N -1 0 473.507 3.958 50 30 JHEARM COc1ccccc1-c1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[n-]c(=O)c1C#N ZINC000015913032 556065802 /nfs/dbraw/zinc/06/58/02/556065802.db2.gz FVQSNNZBFXPLJP-UHFFFAOYSA-N -1 0 471.882 3.610 50 30 JHEARM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 ZINC000013041590 556247074 /nfs/dbraw/zinc/24/70/74/556247074.db2.gz PJPREIBXRWKOKN-UHFFFAOYSA-N -1 0 481.905 3.630 50 30 JHEARM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197766 556304426 /nfs/dbraw/zinc/30/44/26/556304426.db2.gz CYEZOTROERQJOQ-ODXCJYRJSA-N -1 0 478.461 3.705 50 30 JHEARM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2)nc1 ZINC000065063452 569656691 /nfs/dbraw/zinc/65/66/91/569656691.db2.gz ZYTMUMWZTHACDC-UHFFFAOYSA-N -1 0 469.519 3.608 50 30 JHEARM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000065074575 569657110 /nfs/dbraw/zinc/65/71/10/569657110.db2.gz DBIHZOTVPVGGGW-UHFFFAOYSA-N -1 0 469.519 3.608 50 30 JHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100149503 569753945 /nfs/dbraw/zinc/75/39/45/569753945.db2.gz VLMMUZUQAWTHBH-OQKWZONESA-N -1 0 451.424 3.817 50 30 JHEARM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccc(F)c(Cl)c2)C1=O ZINC000100164681 569754406 /nfs/dbraw/zinc/75/44/06/569754406.db2.gz AHYXVSLQGYMYFO-NTEUORMPSA-N -1 0 461.840 3.627 50 30 JHEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 ZINC000101288168 569789738 /nfs/dbraw/zinc/78/97/38/569789738.db2.gz OAADYKOMHPVYLH-LFVOPCPISA-N -1 0 491.525 3.824 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000102071742 569809308 /nfs/dbraw/zinc/80/93/08/569809308.db2.gz NYKBTIHRZLRUTC-CEWLAPEOSA-N -1 0 459.531 3.566 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102928517 569827270 /nfs/dbraw/zinc/82/72/70/569827270.db2.gz YFHGJVGOOAGOSD-UYTDBDHRSA-N -1 0 483.458 3.756 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000102929536 569827894 /nfs/dbraw/zinc/82/78/94/569827894.db2.gz WOLYQVHFSQXHKZ-LFVOPCPISA-N -1 0 493.541 3.967 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000252347006 570079999 /nfs/dbraw/zinc/07/99/99/570079999.db2.gz RMDHGXDQIQAJFN-QAIBNKEFSA-N -1 0 491.650 3.710 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4OC)c3=O)n2)cc1 ZINC000252606494 570085652 /nfs/dbraw/zinc/08/56/52/570085652.db2.gz GSTWHMCARYMWJY-UHFFFAOYSA-N -1 0 466.479 3.926 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102589933 130218312 /nfs/dbraw/zinc/21/83/12/130218312.db2.gz KRTVUFKRIXTDLJ-RTDSZZKTSA-N -1 0 491.525 3.583 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)s1 ZINC000102669945 130235087 /nfs/dbraw/zinc/23/50/87/130235087.db2.gz MYKJNCJMGIGVHP-MPQPQKAGSA-N -1 0 451.479 3.935 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102729088 130273504 /nfs/dbraw/zinc/27/35/04/130273504.db2.gz KZQJJXHZMZDCKG-YDJIHCHBSA-N -1 0 468.437 3.774 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102876700 130349386 /nfs/dbraw/zinc/34/93/86/130349386.db2.gz JYJGCWSOTFTBBE-YDJIHCHBSA-N -1 0 459.882 3.644 50 30 JHEARM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000002972362 518315666 /nfs/dbraw/zinc/31/56/66/518315666.db2.gz GPXDNONFYQTJDX-CPNJWEJPSA-N -1 0 495.329 3.865 50 30 JHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000012363102 518319178 /nfs/dbraw/zinc/31/91/78/518319178.db2.gz CXAIFROOBQHIGX-ATVHPVEESA-N -1 0 485.359 3.691 50 30 JHEARM CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C(F)(F)F)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000009010260 518473886 /nfs/dbraw/zinc/47/38/86/518473886.db2.gz GVKZKMBQRZPGSK-YSURURNPSA-N -1 0 481.481 3.995 50 30 JHEARM C=CCn1c(SCc2c(C(=O)[O-])sc3cccc(F)c32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012755764 519236769 /nfs/dbraw/zinc/23/67/69/519236769.db2.gz RMQTWZGHENTWGV-NSHDSACASA-N -1 0 467.569 3.711 50 30 JHEARM C=CCn1c(SCc2c(C(=O)[O-])sc3cccc(F)c32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012755761 519236961 /nfs/dbraw/zinc/23/69/61/519236961.db2.gz RMQTWZGHENTWGV-LLVKDONJSA-N -1 0 467.569 3.711 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3sc(C)nc3C)C(=O)C(=O)N2c2nccs2)cc1 ZINC000016750940 522167036 /nfs/dbraw/zinc/16/70/36/522167036.db2.gz GEMMJIANAHHFLN-OAHLLOKOSA-N -1 0 455.517 3.786 50 30 JHEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c1 ZINC000008790917 525768408 /nfs/dbraw/zinc/76/84/08/525768408.db2.gz PJBZPMSFTHNHJD-RWTNITNYSA-N -1 0 459.454 3.632 50 30 biogenic JHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)NC1=O ZINC000033499082 527637212 /nfs/dbraw/zinc/63/72/12/527637212.db2.gz LVDKRBBHEQIRSR-XUMUCCENSA-N -1 0 452.319 3.969 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102512104 536569180 /nfs/dbraw/zinc/56/91/80/536569180.db2.gz CKMXVZQGPBQXRY-GHNGSUTGSA-N -1 0 451.460 3.995 50 30 JHEARM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 ZINC000000537805 553711034 /nfs/dbraw/zinc/71/10/34/553711034.db2.gz ZNNLBTZKUZBEKO-UHFFFAOYSA-N -1 0 494.013 3.846 50 30 biogenic,fda JHEARM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000000882748 553819508 /nfs/dbraw/zinc/81/95/08/553819508.db2.gz YEDQWBNIMHAOCY-HXUWFJFHSA-N -1 0 453.878 3.935 50 30 JHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc1-c1ccccc1 ZINC000002758014 554329707 /nfs/dbraw/zinc/32/97/07/554329707.db2.gz WUJQCMVWJITZSE-UHFFFAOYSA-N -1 0 464.488 3.970 50 30 JHEARM CCOc1cc(C=Nn2c(=S)[n-]nc2C(F)F)ccc1OCc1ccc(C(=O)OC)o1 ZINC000002793598 554349254 /nfs/dbraw/zinc/34/92/54/554349254.db2.gz BXGMGRAYQQXEPS-LSFURLLWSA-N -1 0 452.439 3.744 50 30 JHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OC ZINC000002827277 554366613 /nfs/dbraw/zinc/36/66/13/554366613.db2.gz ZACUHOKMDXDTIW-LDADJPATSA-N -1 0 450.447 3.726 50 30 JHEARM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000002930411 554411357 /nfs/dbraw/zinc/41/13/57/554411357.db2.gz VKLJDSULGLEMIH-XNTDXEJSSA-N -1 0 457.280 3.689 50 30 JHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006079557 554503484 /nfs/dbraw/zinc/50/34/84/554503484.db2.gz CQGIBKWKFYKSHS-GOSISDBHSA-N -1 0 473.507 3.572 50 30 JHEARM CCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000006458738 554541728 /nfs/dbraw/zinc/54/17/28/554541728.db2.gz COMIFRFTHHNIGQ-IBGZPJMESA-N -1 0 462.531 3.995 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000008836160 554735908 /nfs/dbraw/zinc/73/59/08/554735908.db2.gz LLQVNEQJYLAOAB-SFHVURJKSA-N -1 0 498.513 3.940 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008846467 554745195 /nfs/dbraw/zinc/74/51/95/554745195.db2.gz JTTURMVEKAPEOT-XMMPIXPASA-N -1 0 489.480 3.950 50 30 JHEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc3C2=O)cc1 ZINC000008876286 554771505 /nfs/dbraw/zinc/77/15/05/554771505.db2.gz NCQYQQCGSLKVKP-SGCYSOCQSA-N -1 0 473.481 3.502 50 30 biogenic JHEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 ZINC000008916668 554811028 /nfs/dbraw/zinc/81/10/28/554811028.db2.gz JPBPQZXOKLVHMJ-UHFFFAOYSA-N -1 0 482.012 3.794 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009354926 555119396 /nfs/dbraw/zinc/11/93/96/555119396.db2.gz FXNXSFLJXOVCIX-MRXNPFEDSA-N -1 0 483.458 3.912 50 30 JHEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Br)cc1 ZINC000013423899 555397459 /nfs/dbraw/zinc/39/74/59/555397459.db2.gz QRYCGJWHGVGXQU-GTOLFZDISA-N -1 0 462.325 3.737 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000013571606 555509937 /nfs/dbraw/zinc/50/99/37/555509937.db2.gz WZLPMYFBNASBOM-IBGZPJMESA-N -1 0 454.435 3.693 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000019943797 555561995 /nfs/dbraw/zinc/56/19/95/555561995.db2.gz CDAKRYFWDCSFBS-YUNKPMOVSA-N -1 0 470.503 3.905 50 30 JHEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000013940900 555652173 /nfs/dbraw/zinc/65/21/73/555652173.db2.gz HIIIPMMBBZLSRK-XLNRJJMWSA-N -1 0 451.424 3.817 50 30 JHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)NC1=O ZINC000012628395 556093077 /nfs/dbraw/zinc/09/30/77/556093077.db2.gz WFDLGVJDIVVPGI-QPCOYWRUSA-N -1 0 452.319 3.969 50 30 JHEARM Cc1cc(=O)[n-]c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c1C#N ZINC000013029805 556224550 /nfs/dbraw/zinc/22/45/50/556224550.db2.gz VVLPPJZJQPQGBK-UHFFFAOYSA-N -1 0 482.157 3.609 50 30 JHEARM COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000018195881 556302845 /nfs/dbraw/zinc/30/28/45/556302845.db2.gz JPEAZKBDVMNROQ-LJQANCHMSA-N -1 0 476.489 3.989 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013127635 556344234 /nfs/dbraw/zinc/34/42/34/556344234.db2.gz SDYQMSMUAJSFDW-NRFANRHFSA-N -1 0 462.458 3.870 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)n1 ZINC000013134014 556360909 /nfs/dbraw/zinc/36/09/09/556360909.db2.gz UAUZOUZCEZYAGG-CZUORRHYSA-N -1 0 496.010 3.559 50 30 JHEARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)N1CCn2c3ccccc3nc21 ZINC000082059449 569707933 /nfs/dbraw/zinc/70/79/33/569707933.db2.gz FGSUFNFKVIVYCH-FQEVSTJZSA-N -1 0 463.538 3.983 50 30 biogenic JHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000100006235 569751291 /nfs/dbraw/zinc/75/12/91/569751291.db2.gz ZPLPRVAWEZVVKN-DARPEHSRSA-N -1 0 460.406 3.731 50 30 JHEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c(OC)c1 ZINC000100331601 569757535 /nfs/dbraw/zinc/75/75/35/569757535.db2.gz WHFLELXOWJDHAS-QXMHVHEDSA-N -1 0 468.535 3.720 50 30 JHEARM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102871518 569825902 /nfs/dbraw/zinc/82/59/02/569825902.db2.gz FNRMQRZTSAZAGT-MRJHHRETSA-N -1 0 464.474 3.944 50 30 JHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000252463208 570081462 /nfs/dbraw/zinc/08/14/62/570081462.db2.gz ZPLPRVAWEZVVKN-UHFFFAOYSA-N -1 0 460.406 3.731 50 30 JHEARM CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252590193 570084046 /nfs/dbraw/zinc/08/40/46/570084046.db2.gz AQRFEADZSBFZMV-XMVHLTQBSA-N -1 0 470.503 3.569 50 30 JHEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679972 570094491 /nfs/dbraw/zinc/09/44/91/570094491.db2.gz UGLGICFLCZEICT-FFZDEPCBSA-N -1 0 470.610 3.924 50 30 biogenic JHEARM C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253500103 570101253 /nfs/dbraw/zinc/10/12/53/570101253.db2.gz WHJLNJKELQXEJE-YUFUHBDWSA-N -1 0 459.583 3.800 50 30 biogenic JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102583574 130216919 /nfs/dbraw/zinc/21/69/19/130216919.db2.gz VCNZSEQBWYONOF-GHNGSUTGSA-N -1 0 469.906 3.897 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102651682 130232173 /nfs/dbraw/zinc/23/21/73/130232173.db2.gz KABATJIYPXRSGK-PLXCXRCESA-N -1 0 476.510 3.879 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102711902 130258194 /nfs/dbraw/zinc/25/81/94/130258194.db2.gz SNPWOPJCOQCLHP-MRJHHRETSA-N -1 0 462.458 3.713 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102716328 130262529 /nfs/dbraw/zinc/26/25/29/130262529.db2.gz ZOAGPPGZLRNKPI-HVESIFNPSA-N -1 0 468.487 3.774 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102798868 130307549 /nfs/dbraw/zinc/30/75/49/130307549.db2.gz HVJMRCFDTRNUGG-SELCWUDQSA-N -1 0 498.513 3.865 50 30 JHEARM CCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000036386982 520506512 /nfs/dbraw/zinc/50/65/12/520506512.db2.gz MLDOPZKHERJDCN-UHFFFAOYSA-N -1 0 463.899 3.500 50 30 JHEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009191242 521417138 /nfs/dbraw/zinc/41/71/38/521417138.db2.gz CDMVSLHURMQDLT-HXUWFJFHSA-N -1 0 479.514 3.799 50 30 JHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc(Br)c1O ZINC000009012989 522001311 /nfs/dbraw/zinc/00/13/11/522001311.db2.gz GTKWJKZKCUKXOV-ZVBGSRNCSA-N -1 0 495.355 3.992 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C ZINC000009370460 522421945 /nfs/dbraw/zinc/42/19/45/522421945.db2.gz UBOKQIZLCFWUPQ-SFHVURJKSA-N -1 0 479.514 3.733 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009329028 522957665 /nfs/dbraw/zinc/95/76/65/522957665.db2.gz CJDXMEZNQPGKSA-INIZCTEOSA-N -1 0 475.251 3.836 50 30 JHEARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1 ZINC000011332758 524194400 /nfs/dbraw/zinc/19/44/00/524194400.db2.gz SHOKFGQBORDOQM-IBGZPJMESA-N -1 0 483.590 3.992 50 30 JHEARM Cc1ccc(N2C(=O)C(=CNc3ccc(I)c(C)c3)C(=O)[N-]C2=S)cc1 ZINC000009262137 524929465 /nfs/dbraw/zinc/92/94/65/524929465.db2.gz PQMRJCHPCDEMAF-SBUZPKSBSA-N -1 0 477.327 3.674 50 30 JHEARM O=C(CCc1nnc(C(=O)[N-]c2nnc(-c3ccccc3)s2)s1)NCc1ccccc1 ZINC000033116076 526662387 /nfs/dbraw/zinc/66/23/87/526662387.db2.gz IDLJMYGQJMEGBZ-UHFFFAOYSA-N -1 0 450.549 3.942 50 30 JHEARM Cn1c2cc([N-]S(=O)(=O)c3cccc(C#N)c3)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941145 527096399 /nfs/dbraw/zinc/09/63/99/527096399.db2.gz UCMYRVMNQQHIGT-UHFFFAOYSA-N -1 0 468.535 3.840 50 30 JHEARM CCSc1nnc(NC(=O)CSc2nc(-c3cccc(OC)c3)c(C#N)c(=O)[n-]2)s1 ZINC000002757621 554329196 /nfs/dbraw/zinc/32/91/96/554329196.db2.gz AJYQPCNLUCXGRA-UHFFFAOYSA-N -1 0 460.566 3.661 50 30 JHEARM CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000006458749 554541695 /nfs/dbraw/zinc/54/16/95/554541695.db2.gz COMIFRFTHHNIGQ-LJQANCHMSA-N -1 0 462.531 3.995 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1 ZINC000006460130 554542464 /nfs/dbraw/zinc/54/24/64/554542464.db2.gz YYHREMCVRFJEFP-FQEVSTJZSA-N -1 0 454.435 3.524 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2OC)nc1C ZINC000008738473 554640016 /nfs/dbraw/zinc/64/00/16/554640016.db2.gz OZZALGZSKVHYBT-KRWDZBQOSA-N -1 0 468.487 3.931 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008779364 554676609 /nfs/dbraw/zinc/67/66/09/554676609.db2.gz SUVBINBQXXLFQZ-KRWDZBQOSA-N -1 0 479.470 3.929 50 30 JHEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013404094 555396540 /nfs/dbraw/zinc/39/65/40/555396540.db2.gz UGVPPHGHIZCOMO-JOCHJYFZSA-N -1 0 498.488 3.835 50 30 JHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)NCc1ccccc1 ZINC000013898074 555644827 /nfs/dbraw/zinc/64/48/27/555644827.db2.gz WPUZXQHZHSEQJQ-QYQHSDTDSA-N -1 0 456.462 3.715 50 30 JHEARM COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)c(Br)cc1OCC#N ZINC000013914486 555646424 /nfs/dbraw/zinc/64/64/24/555646424.db2.gz VEVXHCXYIJBJND-RQZCQDPDSA-N -1 0 488.319 3.950 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102882854 569826543 /nfs/dbraw/zinc/82/65/43/569826543.db2.gz VIHCJTKUBOMQQN-SELCWUDQSA-N -1 0 498.513 3.783 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000104192612 569842751 /nfs/dbraw/zinc/84/27/51/569842751.db2.gz VHMKQMAHHJSPAN-UYTDBDHRSA-N -1 0 470.528 3.935 50 30 JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3ccccc3)C1=O)O2 ZINC000253414196 570098557 /nfs/dbraw/zinc/09/85/57/570098557.db2.gz WSYBBOKEKJDOHN-BMNAETFISA-N -1 0 461.514 3.791 50 30 biogenic JHEARM C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253500102 570101248 /nfs/dbraw/zinc/10/12/48/570101248.db2.gz WHJLNJKELQXEJE-DRYFFQCSSA-N -1 0 459.583 3.800 50 30 biogenic JHEARM CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533505 570103331 /nfs/dbraw/zinc/10/33/31/570103331.db2.gz LTZTXAMQQZBEQH-RBSAQUNXSA-N -1 0 460.615 3.908 50 30 biogenic JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533724 570103376 /nfs/dbraw/zinc/10/33/76/570103376.db2.gz QEYAEUZKMOAMQZ-XDOCQRMWSA-N -1 0 458.599 3.758 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](C)CCc3ccco3)C1=O)O2 ZINC000263585064 570170836 /nfs/dbraw/zinc/17/08/36/570170836.db2.gz DSJJRUZSICAITQ-HCEWZAFSSA-N -1 0 465.502 3.773 50 30 biogenic JHEARM C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002948039 194176622 /nfs/dbraw/zinc/17/66/22/194176622.db2.gz IHSNTMUUSNAPSB-OQLLNIDSSA-N -1 0 489.709 3.790 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102526333 130178691 /nfs/dbraw/zinc/17/86/91/130178691.db2.gz QDDRWTSUOOCLLI-UYTDBDHRSA-N -1 0 452.404 3.586 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102526326 130178784 /nfs/dbraw/zinc/17/87/84/130178784.db2.gz QDDRWTSUOOCLLI-IBOXJLQUSA-N -1 0 452.404 3.586 50 30 JHEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102724986 130269745 /nfs/dbraw/zinc/26/97/45/130269745.db2.gz GKVYSFYOPXQPBC-NHFXJNLRSA-N -1 0 461.345 3.747 50 30 JHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000012364148 519013651 /nfs/dbraw/zinc/01/36/51/519013651.db2.gz UGJMJFPREHYHDR-YBEGLDIGSA-N -1 0 473.348 3.854 50 30 JHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000009234459 519129614 /nfs/dbraw/zinc/12/96/14/519129614.db2.gz GZVVSESPPNSKGF-UHFFFAOYSA-N -1 0 471.307 3.515 50 30 JHEARM CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)OC ZINC000008438498 520631084 /nfs/dbraw/zinc/63/10/84/520631084.db2.gz BIWBVDJSZBHIBG-FHECECNMSA-N -1 0 470.503 3.569 50 30 JHEARM COc1cc(/C=C2\S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)[O-] ZINC000002114215 521969548 /nfs/dbraw/zinc/96/95/48/521969548.db2.gz UWGAHRWJGIAEKU-PXNMLYILSA-N -1 0 463.309 3.813 50 30 JHEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000009763428 521986753 /nfs/dbraw/zinc/98/67/53/521986753.db2.gz CVNBWBCVICWHIT-WFBSDAATSA-N -1 0 482.345 3.977 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009243054 522164024 /nfs/dbraw/zinc/16/40/24/522164024.db2.gz PBCWFIIRFHIKDS-FKIZINRSSA-N -1 0 491.525 3.739 50 30 JHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009243055 522172422 /nfs/dbraw/zinc/17/24/22/522172422.db2.gz PBCWFIIRFHIKDS-YUNKPMOVSA-N -1 0 491.525 3.739 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005357252 523572947 /nfs/dbraw/zinc/57/29/47/523572947.db2.gz IPYGCFFEEPLIJV-QGZVFWFLSA-N -1 0 452.448 3.546 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020503982 523716663 /nfs/dbraw/zinc/71/66/63/523716663.db2.gz IDUGJQLYJMNITP-BKUYFWCQSA-N -1 0 492.366 3.874 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020503858 523717713 /nfs/dbraw/zinc/71/77/13/523717713.db2.gz SVOMENJQLNHGMR-MOSHPQCFSA-N -1 0 462.340 3.866 50 30 JHEARM COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000018157357 523785792 /nfs/dbraw/zinc/78/57/92/523785792.db2.gz DBBRYIRKIUNCCD-LHMJOMGCSA-N -1 0 456.520 3.798 50 30 JHEARM Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010831 525944026 /nfs/dbraw/zinc/94/40/26/525944026.db2.gz ZQQVIJFHFSOHLX-UHFFFAOYSA-N -1 0 453.520 3.503 50 30 JHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)NC1=O ZINC000033499080 527631434 /nfs/dbraw/zinc/63/14/34/527631434.db2.gz LVDKRBBHEQIRSR-XYJSHWMKSA-N -1 0 452.319 3.969 50 30 JHEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102721133 536884344 /nfs/dbraw/zinc/88/43/44/536884344.db2.gz WZTADUWQFAVYJU-WOOAAIBNSA-N -1 0 454.435 3.537 50 30 JHEARM C=CC/N=c1\sc(CC(=O)Nc2ccccc2C)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000001794599 553991065 /nfs/dbraw/zinc/99/10/65/553991065.db2.gz GTGSVICDSABVPZ-VLZBMTSBSA-N -1 0 457.577 3.507 50 30 JHEARM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000002155212 554072055 /nfs/dbraw/zinc/07/20/55/554072055.db2.gz UIONQUDOAOHTBX-LDADJPATSA-N -1 0 455.488 3.702 50 30 JHEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCC(=O)[O-] ZINC000002481946 554226191 /nfs/dbraw/zinc/22/61/91/554226191.db2.gz UOTBTJIAMWZPKN-IBGZPJMESA-N -1 0 474.307 3.901 50 30 JHEARM CC1(C)Cc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)sc2C(=O)C1 ZINC000008425939 554580829 /nfs/dbraw/zinc/58/08/29/554580829.db2.gz CCLQCBLSIIPUCU-UHFFFAOYSA-N -1 0 465.560 3.651 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008837975 554739149 /nfs/dbraw/zinc/73/91/49/554739149.db2.gz ASTVTXHJNRLUFI-OAHLLOKOSA-N -1 0 485.499 3.991 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc(O)c2)nc1C ZINC000008862002 554759523 /nfs/dbraw/zinc/75/95/23/554759523.db2.gz JHBSQUCSLNXKPY-GOSISDBHSA-N -1 0 480.498 3.735 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000008892360 554780670 /nfs/dbraw/zinc/78/06/70/554780670.db2.gz NNDRJYNZOZFHGO-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 ZINC000008917477 554812607 /nfs/dbraw/zinc/81/26/07/554812607.db2.gz PQHKZYOOZQGLHW-UHFFFAOYSA-N -1 0 482.012 3.794 50 30 JHEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000013571607 555509966 /nfs/dbraw/zinc/50/99/66/555509966.db2.gz WZLPMYFBNASBOM-LJQANCHMSA-N -1 0 454.435 3.693 50 30 JHEARM C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Br ZINC000019913918 555539473 /nfs/dbraw/zinc/53/94/73/555539473.db2.gz SMWXHOWVDWZHDT-UHFFFAOYSA-N -1 0 484.346 3.959 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000019943793 555561977 /nfs/dbraw/zinc/56/19/77/555561977.db2.gz CDAKRYFWDCSFBS-FKIZINRSSA-N -1 0 470.503 3.905 50 30 JHEARM Cc1cc2c(c(Br)c1)N(C)C(=O)C2=N[N-]c1nnc2c3cccc(C)c3[nH]c2n1 ZINC000016671832 556150017 /nfs/dbraw/zinc/15/00/17/556150017.db2.gz KURPURONOLRFQG-PCLIKHOPSA-N -1 0 450.300 3.678 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008441427 569590438 /nfs/dbraw/zinc/59/04/38/569590438.db2.gz IQOJCBYZSXGCFB-OAQYLSRUSA-N -1 0 468.462 3.827 50 30 JHEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)CC1 ZINC000033010334 569616739 /nfs/dbraw/zinc/61/67/39/569616739.db2.gz RTVXPDPWBZZFRD-UHFFFAOYSA-N -1 0 463.925 3.874 50 30 JHEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036473 569653476 /nfs/dbraw/zinc/65/34/76/569653476.db2.gz WOVUIPNQFBRVFI-UHFFFAOYSA-N -1 0 469.592 3.674 50 30 JHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccc([O-])c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000034860077 569667812 /nfs/dbraw/zinc/66/78/12/569667812.db2.gz FKDXXHIBLIJDAI-HXUWFJFHSA-N -1 0 451.464 3.875 50 30 JHEARM CC(N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100229959 569755970 /nfs/dbraw/zinc/75/59/70/569755970.db2.gz IRGLZXIDGOBCJV-JOCHJYFZSA-N -1 0 490.556 3.800 50 30 JHEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1OCC ZINC000040129868 569816966 /nfs/dbraw/zinc/81/69/66/569816966.db2.gz QNDQRMXAZYRQHJ-UHFFFAOYSA-N -1 0 463.508 3.564 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000103930386 569839449 /nfs/dbraw/zinc/83/94/49/569839449.db2.gz DQEOXKJLTWCJEB-UYTDBDHRSA-N -1 0 456.451 3.987 50 30 JHEARM COc1ccc(-c2cnc(-n3[n-]c(C)c([C@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000106464848 569854192 /nfs/dbraw/zinc/85/41/92/569854192.db2.gz BDNWCJAXDOQPAR-GHTZIAJQSA-N -1 0 459.531 3.775 50 30 JHEARM COc1cc([C@H](CC(=O)[O-])c2c3c(ccc2O)C(=O)/C(=C\c2cccnc2)O3)cc(OC)c1O ZINC000217967365 569882284 /nfs/dbraw/zinc/88/22/84/569882284.db2.gz PVPXAZAYPXRDBK-MTRWVZMLSA-N -1 0 463.442 3.733 50 30 biogenic JHEARM COC(=O)C[C@@H](c1ccsc1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccsc2)C(=O)C1=O ZINC000218079664 569882623 /nfs/dbraw/zinc/88/26/23/569882623.db2.gz URUKTTLKBTYEFK-KBPBESRZSA-N -1 0 476.528 3.579 50 30 biogenic JHEARM CCOc1cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)OC ZINC000252593075 570084184 /nfs/dbraw/zinc/08/41/84/570084184.db2.gz BIWBVDJSZBHIBG-ZYAFEDDMSA-N -1 0 470.503 3.569 50 30 JHEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679973 570094450 /nfs/dbraw/zinc/09/44/50/570094450.db2.gz UGLGICFLCZEICT-TYORUWTHSA-N -1 0 470.610 3.924 50 30 biogenic JHEARM [O-]c1c(I)cc(I)cc1C=Nc1ccccn1 ZINC000252679992 570094482 /nfs/dbraw/zinc/09/44/82/570094482.db2.gz UMJNRKBUSKBBPL-UHFFFAOYSA-N -1 0 450.017 3.747 50 30 JHEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000253498650 570100660 /nfs/dbraw/zinc/10/06/60/570100660.db2.gz HZWGULSLCDETLM-DPIYNWQMSA-N -1 0 493.666 3.789 50 30 biogenic JHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(I)cc2)nc1-c1ccco1 ZINC000001117025 194030507 /nfs/dbraw/zinc/03/05/07/194030507.db2.gz GGPKMTDNFYUXBT-UHFFFAOYSA-N -1 0 478.271 3.649 50 30 JHEARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000003100321 194225657 /nfs/dbraw/zinc/22/56/57/194225657.db2.gz ADXFXXCDRBGIHX-UHFFFAOYSA-N -1 0 451.345 3.715 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000102437346 130131456 /nfs/dbraw/zinc/13/14/56/130131456.db2.gz FODJWFAJLLGZDF-WOOAAIBNSA-N -1 0 494.525 3.887 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1OC ZINC000102705606 130251578 /nfs/dbraw/zinc/25/15/78/130251578.db2.gz SLGNJDQGPTWXKZ-JBCNATCCSA-N -1 0 480.473 3.644 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102717048 130263199 /nfs/dbraw/zinc/26/31/99/130263199.db2.gz GBFRMNBDMLLOPT-WOOAAIBNSA-N -1 0 494.525 3.882 50 30 JHEARM CN1CCCCC/C1=N\S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000102783869 130300441 /nfs/dbraw/zinc/30/04/41/130300441.db2.gz QWDFLGQTKHQXEO-ZBJSNUHESA-N -1 0 455.989 3.734 50 30 JHEARM C=CCOc1c(I)cc(/C=C/C(=O)[O-])cc1I ZINC000009295838 519005785 /nfs/dbraw/zinc/00/57/85/519005785.db2.gz RTGSYADCPZFCSJ-ONEGZZNKSA-N -1 0 456.017 3.558 50 30 JHEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009582978 519214177 /nfs/dbraw/zinc/21/41/77/519214177.db2.gz VLCLHYHQZJGAOI-UHFFFAOYSA-N -1 0 454.508 3.577 50 30 JHEARM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000015304311 520779142 /nfs/dbraw/zinc/77/91/42/520779142.db2.gz FEIKXXBNXGLLGN-DRAMBROLSA-N -1 0 467.478 3.930 50 30 JHEARM CCOc1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000009763555 520861478 /nfs/dbraw/zinc/86/14/78/520861478.db2.gz JMPFTXXNSSQAAR-LRVSTDGRSA-N -1 0 458.536 3.751 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccco2)nc1C ZINC000009271043 522422025 /nfs/dbraw/zinc/42/20/25/522422025.db2.gz ZHIFEHBZELYIJZ-MRXNPFEDSA-N -1 0 454.460 3.623 50 30 JHEARM COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccccc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000016157875 523167298 /nfs/dbraw/zinc/16/72/98/523167298.db2.gz NYKBTIHRZLRUTC-HMXCVIKNSA-N -1 0 459.531 3.566 50 30 JHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009461154 524891335 /nfs/dbraw/zinc/89/13/35/524891335.db2.gz WYCXEWBVHRTEDU-JOCHJYFZSA-N -1 0 480.473 3.800 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009374025 526271309 /nfs/dbraw/zinc/27/13/09/526271309.db2.gz UKDLVQLNFGFSJV-INIZCTEOSA-N -1 0 452.404 3.742 50 30 JHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009068703 526272187 /nfs/dbraw/zinc/27/21/87/526272187.db2.gz ATOACSSNSMLXCB-MRXNPFEDSA-N -1 0 452.404 3.742 50 30 JHEARM O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000043772309 527572656 /nfs/dbraw/zinc/57/26/56/527572656.db2.gz KWTWHYQJNRDZOJ-XXAASLTGSA-N -1 0 456.457 3.769 50 30 in-vitro JHEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000015769716 527608057 /nfs/dbraw/zinc/60/80/57/527608057.db2.gz RSXDROKESLISRW-INIZCTEOSA-N -1 0 450.672 3.765 50 30 JHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000001213683 553933407 /nfs/dbraw/zinc/93/34/07/553933407.db2.gz CWNXBICRWLJYCB-XDHOZWIPSA-N -1 0 464.474 3.791 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845704 554743452 /nfs/dbraw/zinc/74/34/52/554743452.db2.gz NMUUUVZKZNZJPB-JEOXALJRSA-N -1 0 478.486 3.861 50 30 JHEARM COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846437 554744970 /nfs/dbraw/zinc/74/49/70/554744970.db2.gz SDVRKYIBGRDMJK-QHCPKHFHSA-N -1 0 487.464 3.720 50 30 JHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC ZINC000013146041 555344324 /nfs/dbraw/zinc/34/43/24/555344324.db2.gz BYRGUMUJINHYPQ-QGZVFWFLSA-N -1 0 471.560 3.568 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000013550483 555491622 /nfs/dbraw/zinc/49/16/22/555491622.db2.gz XDHBFSYRDJKCHR-FQEVSTJZSA-N -1 0 465.418 3.691 50 30 JHEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873258 556121473 /nfs/dbraw/zinc/12/14/73/556121473.db2.gz HHWKVPJPRHIOLH-XYZFIOBHSA-N -1 0 488.577 3.797 50 30 biogenic JHEARM COC(=O)Cc1cc(=O)[n-]c(N=C(NC(=O)c2ccccc2)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000017197596 556239015 /nfs/dbraw/zinc/23/90/15/556239015.db2.gz UEFZVBGKUAFOJJ-UHFFFAOYSA-N -1 0 497.511 3.807 50 30 JHEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000008722307 569598942 /nfs/dbraw/zinc/59/89/42/569598942.db2.gz ZOWZPXLZRKIGOC-DVJAICMQSA-N -1 0 482.345 3.977 50 30 JHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc4c(ccn4CC(=O)N(CC)CC)c3)cc2[n-]c1=S ZINC000062587317 569611995 /nfs/dbraw/zinc/61/19/95/569611995.db2.gz QSIWQDHTEJGLKO-UHFFFAOYSA-N -1 0 489.601 3.947 50 30 JHEARM C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000095101199 569721847 /nfs/dbraw/zinc/72/18/47/569721847.db2.gz PFBHRRFZYBILFE-ZYXIAXNZSA-N -1 0 457.446 3.833 50 30 JHEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000100071427 569752399 /nfs/dbraw/zinc/75/23/99/569752399.db2.gz ZICANJQMNHYJGP-SELCWUDQSA-N -1 0 477.742 3.660 50 30 JHEARM CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCCCCCC(=O)[O-])C1 ZINC000100157024 569754174 /nfs/dbraw/zinc/75/41/74/569754174.db2.gz JEPMSCREZUOBIG-UHFFFAOYSA-N -1 0 468.550 3.510 50 30 JHEARM O=C([O-])c1ccc(S(=O)(=O)N=C2CC(=Nc3ccccc3F)C(=O)c3ccccc32)cc1 ZINC000100919221 569775890 /nfs/dbraw/zinc/77/58/90/569775890.db2.gz LWAKZCIYRXJCJV-QOMWVZHYSA-N -1 0 450.447 3.894 50 30 JHEARM COc1cc(NC(C)=O)c(OC)cc1N=Nc1c(N)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000101491134 569799852 /nfs/dbraw/zinc/79/98/52/569799852.db2.gz VHFYQIYVGCCSJX-WGOQTCKBSA-N -1 0 499.742 3.709 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102864927 569825547 /nfs/dbraw/zinc/82/55/47/569825547.db2.gz AGJVWRRKCDYHQM-GHNGSUTGSA-N -1 0 466.291 3.874 50 30 JHEARM COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102871524 569825908 /nfs/dbraw/zinc/82/59/08/569825908.db2.gz FNRMQRZTSAZAGT-JBCNATCCSA-N -1 0 464.474 3.944 50 30 JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCSc3ccccc3)C1=O)O2 ZINC000253399577 570096401 /nfs/dbraw/zinc/09/64/01/570096401.db2.gz DBXGPPZOOVZCQO-DPYYHXFJSA-N -1 0 479.554 3.951 50 30 biogenic JHEARM COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)cc1O ZINC000253409252 570097360 /nfs/dbraw/zinc/09/73/60/570097360.db2.gz LPHVENRMDHZQPB-SXOHWRJOSA-N -1 0 488.448 3.921 50 30 biogenic JHEARM CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)[N-]c3ccccn3)c2)cc1OCC ZINC000001421814 194117994 /nfs/dbraw/zinc/11/79/94/194117994.db2.gz PJNOSOKEJVNVPD-UHFFFAOYSA-N -1 0 496.545 3.812 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(F)c1 ZINC000006460074 194428026 /nfs/dbraw/zinc/42/80/26/194428026.db2.gz IDUCQKSKJUGBNM-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102561288 130209524 /nfs/dbraw/zinc/20/95/24/130209524.db2.gz NNIGQULYTPANTM-MRJHHRETSA-N -1 0 450.447 3.722 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1OC ZINC000102705608 130251602 /nfs/dbraw/zinc/25/16/02/130251602.db2.gz SLGNJDQGPTWXKZ-MRJHHRETSA-N -1 0 480.473 3.644 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccs2)nc1C ZINC000102711560 130258171 /nfs/dbraw/zinc/25/81/71/130258171.db2.gz PIOMNIQRFXRHOI-IBOXJLQUSA-N -1 0 470.528 3.935 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102717046 130263161 /nfs/dbraw/zinc/26/31/61/130263161.db2.gz GBFRMNBDMLLOPT-LFVOPCPISA-N -1 0 494.525 3.882 50 30 JHEARM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009310936 519002420 /nfs/dbraw/zinc/00/24/20/519002420.db2.gz VJMRLWRKMYTKDI-MHWRWJLKSA-N -1 0 471.307 3.997 50 30 JHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000022215835 519126422 /nfs/dbraw/zinc/12/64/22/519126422.db2.gz FNRMFCXXHGNDLP-MHWRWJLKSA-N -1 0 473.348 3.723 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(O)cc2)nc1C ZINC000009243455 522423688 /nfs/dbraw/zinc/42/36/88/522423688.db2.gz RPVYMQMCPJRVKK-GOSISDBHSA-N -1 0 480.498 3.735 50 30 JHEARM COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(C)CC2)C1=O ZINC000020504042 523489341 /nfs/dbraw/zinc/48/93/41/523489341.db2.gz NAPSHFMXJSAADH-NDENLUEZSA-N -1 0 459.340 3.527 50 30 JHEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000015304292 523665776 /nfs/dbraw/zinc/66/57/76/523665776.db2.gz FNHQEYMREDRGCH-CKBSFLJSSA-N -1 0 453.451 3.540 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102512115 536569650 /nfs/dbraw/zinc/56/96/50/536569650.db2.gz CKMXVZQGPBQXRY-SELCWUDQSA-N -1 0 451.460 3.995 50 30 JHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000000634324 553720401 /nfs/dbraw/zinc/72/04/01/553720401.db2.gz USBSLWLJPCSEAS-SFHVURJKSA-N -1 0 455.467 3.786 50 30 JHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000001473872 553976913 /nfs/dbraw/zinc/97/69/13/553976913.db2.gz IUROIAIJXDWNPM-IBGZPJMESA-N -1 0 467.503 3.655 50 30 JHEARM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000002167597 554075804 /nfs/dbraw/zinc/07/58/04/554075804.db2.gz AQRFEADZSBFZMV-OBVMKBCJSA-N -1 0 470.503 3.569 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006458987 554541956 /nfs/dbraw/zinc/54/19/56/554541956.db2.gz SBDVHXDJJRTQMZ-JOCHJYFZSA-N -1 0 453.491 3.927 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006460087 554542167 /nfs/dbraw/zinc/54/21/67/554542167.db2.gz INXHLXUDCFAWPZ-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM O=C([O-])c1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 ZINC000008451323 554597483 /nfs/dbraw/zinc/59/74/83/554597483.db2.gz MOBGCBSDYHYECI-WGOQTCKBSA-N -1 0 485.504 3.856 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738654 554640260 /nfs/dbraw/zinc/64/02/60/554640260.db2.gz NGYUYYNQVGQLNL-OAQYLSRUSA-N -1 0 478.457 3.570 50 30 JHEARM CNc1nc(=NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc(Nc2cccc(C(F)(F)F)c2)[nH]1 ZINC000008809826 554689160 /nfs/dbraw/zinc/68/91/60/554689160.db2.gz XVZGMXIJYOQLSS-NYAPKIOYSA-N -1 0 493.362 3.644 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846436 554744986 /nfs/dbraw/zinc/74/49/86/554744986.db2.gz SDVRKYIBGRDMJK-HSZRJFAPSA-N -1 0 487.464 3.720 50 30 JHEARM CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008584551 562940566 /nfs/dbraw/zinc/94/05/66/562940566.db2.gz PVSZILJUJHCSJB-UHFFFAOYSA-N -1 0 481.534 3.748 50 30 JHEARM C=CC/N=c1\sc(CC(=O)Nc2ccc(C)cc2)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000100894493 569774585 /nfs/dbraw/zinc/77/45/85/569774585.db2.gz XDUXUVRIXVHGEG-VLZBMTSBSA-N -1 0 457.577 3.507 50 30 JHEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C3SCCCS3)cc2)cc1 ZINC000040129831 569816980 /nfs/dbraw/zinc/81/69/80/569816980.db2.gz YYFCUCMTLRNFPF-UHFFFAOYSA-N -1 0 450.607 3.885 50 30 JHEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679369 570094148 /nfs/dbraw/zinc/09/41/48/570094148.db2.gz LJRWPDIUIZTLOJ-DJRXRVBASA-N -1 0 478.655 3.572 50 30 biogenic JHEARM CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533506 570103309 /nfs/dbraw/zinc/10/33/09/570103309.db2.gz LTZTXAMQQZBEQH-YZNYGMEESA-N -1 0 460.615 3.908 50 30 biogenic JHEARM COc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc(OC)c1OC ZINC000001048554 194009258 /nfs/dbraw/zinc/00/92/58/194009258.db2.gz RGMIMCWGOVXMOY-YDZHTSKRSA-N -1 0 456.524 3.671 50 30 JHEARM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000004633457 194392804 /nfs/dbraw/zinc/39/28/04/194392804.db2.gz FPRUVRPLPYCXBX-AWEZNQCLSA-N -1 0 455.517 3.605 50 30 JHEARM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000102554596 130205007 /nfs/dbraw/zinc/20/50/07/130205007.db2.gz FNHQEYMREDRGCH-PEECDGGASA-N -1 0 453.451 3.540 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2OC)nc1C ZINC000102698172 130244525 /nfs/dbraw/zinc/24/45/25/130244525.db2.gz MJPFOUQOPCVWMO-HVESIFNPSA-N -1 0 468.487 3.774 50 30 JHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000102888053 130369251 /nfs/dbraw/zinc/36/92/51/130369251.db2.gz ALPVOZXHDPAZEO-MRJHHRETSA-N -1 0 498.944 3.622 50 30 JHEARM CCOc1ccc(/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)cc1OC ZINC000008771316 520855260 /nfs/dbraw/zinc/85/52/60/520855260.db2.gz PDCOCBDHCLOYHF-LSHDLFTRSA-N -1 0 457.284 3.635 50 30 JHEARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC#N ZINC000009130090 522308796 /nfs/dbraw/zinc/30/87/96/522308796.db2.gz XIMUMLHQCWEPJD-QFIPXVFZSA-N -1 0 457.870 3.536 50 30 JHEARM Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000006183638 524216410 /nfs/dbraw/zinc/21/64/10/524216410.db2.gz PRFIRQZVYXIRNC-UHFFFAOYSA-N -1 0 459.578 3.558 50 30 JHEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000009270282 525382260 /nfs/dbraw/zinc/38/22/60/525382260.db2.gz YDWCCBYDLQFUOD-NHFXJNLRSA-N -1 0 459.882 3.644 50 30 JHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=O ZINC000009763632 527637699 /nfs/dbraw/zinc/63/76/99/527637699.db2.gz YJXWOMPOFGLLDC-HGFPGGDJSA-N -1 0 452.319 3.969 50 30 JHEARM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000000882747 553819561 /nfs/dbraw/zinc/81/95/61/553819561.db2.gz YEDQWBNIMHAOCY-FQEVSTJZSA-N -1 0 453.878 3.935 50 30 JHEARM COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000006458915 554541842 /nfs/dbraw/zinc/54/18/42/554541842.db2.gz BEBZYXCZDRCUIG-NRFANRHFSA-N -1 0 457.454 3.763 50 30 JHEARM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)CCCC2 ZINC000006482708 554545670 /nfs/dbraw/zinc/54/56/70/554545670.db2.gz PXWCWQFTVWPXNV-UHFFFAOYSA-N -1 0 485.616 3.820 50 30 JHEARM Cn1c2ccccc2c2nnc(N=NCc3cc(Br)c([O-])c(Br)c3O)nc21 ZINC000008384775 554567827 /nfs/dbraw/zinc/56/78/27/554567827.db2.gz DCCXVABHBQREJG-IFRROFPPSA-N -1 0 492.131 3.899 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008779363 554676509 /nfs/dbraw/zinc/67/65/09/554676509.db2.gz SUVBINBQXXLFQZ-QGZVFWFLSA-N -1 0 479.470 3.929 50 30 JHEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013404093 555396525 /nfs/dbraw/zinc/39/65/25/555396525.db2.gz UGVPPHGHIZCOMO-QFIPXVFZSA-N -1 0 498.488 3.835 50 30 JHEARM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175588 555681643 /nfs/dbraw/zinc/68/16/43/555681643.db2.gz UXRVTKZRVXCELC-GUYCJALGSA-N -1 0 482.489 3.721 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309452 555766566 /nfs/dbraw/zinc/76/65/66/555766566.db2.gz JAAGLYDVHAFTQH-VWLOTQADSA-N -1 0 494.588 3.825 50 30 JHEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197761 556304353 /nfs/dbraw/zinc/30/43/53/556304353.db2.gz CYEZOTROERQJOQ-FKIZINRSSA-N -1 0 478.461 3.705 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182440 556316079 /nfs/dbraw/zinc/31/60/79/556316079.db2.gz ZPTFREKWDVYJID-CFRMEGHHSA-N -1 0 466.534 3.604 50 30 JHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013127636 556344152 /nfs/dbraw/zinc/34/41/52/556344152.db2.gz SDYQMSMUAJSFDW-OAQYLSRUSA-N -1 0 462.458 3.870 50 30 JHEARM COc1ccc(C=NNc2nc(O)c(CC(=O)[O-])s2)cc1OCc1ccc(Cl)cc1Cl ZINC000008687547 562953447 /nfs/dbraw/zinc/95/34/47/562953447.db2.gz RPQLSLJHTBQUJZ-WFBSDAATSA-N -1 0 482.345 3.977 50 30 JHEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000100071436 569752467 /nfs/dbraw/zinc/75/24/67/569752467.db2.gz ZICANJQMNHYJGP-GHNGSUTGSA-N -1 0 477.742 3.660 50 30 JHEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000101313910 569792344 /nfs/dbraw/zinc/79/23/44/569792344.db2.gz REVZHIILSPSRJL-MRJHHRETSA-N -1 0 491.525 3.809 50 30 JHEARM CC(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2ccccc2NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000198714963 569873882 /nfs/dbraw/zinc/87/38/82/569873882.db2.gz FBEUJRUSGZRXCU-UHFFFAOYSA-N -1 0 480.476 3.888 50 30 JHEARM [O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4[nH]c3n2)c(O)c1Br ZINC000252629344 570089025 /nfs/dbraw/zinc/08/90/25/570089025.db2.gz UEDNLLARPNYCCM-UHFFFAOYSA-N -1 0 478.104 3.888 50 30 JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)s1 ZINC000102597260 130219635 /nfs/dbraw/zinc/21/96/35/130219635.db2.gz MYKJNCJMGIGVHP-CUJAVGSNSA-N -1 0 451.479 3.935 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102800018 130309122 /nfs/dbraw/zinc/30/91/22/130309122.db2.gz MIUTZPFOPOTEJR-GROYHEBESA-N -1 0 468.487 3.856 50 30 JHEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000102799974 130309184 /nfs/dbraw/zinc/30/91/84/130309184.db2.gz IVHKMKZELOSETG-WOOAAIBNSA-N -1 0 493.541 3.967 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000009311458 519123875 /nfs/dbraw/zinc/12/38/75/519123875.db2.gz MOANIIHPXWYOQI-UYRXBGFRSA-N -1 0 452.532 3.749 50 30 JHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC ZINC000012363668 519125115 /nfs/dbraw/zinc/12/51/15/519125115.db2.gz VTOPZBGWMLZZOJ-UYRXBGFRSA-N -1 0 452.532 3.662 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000012468612 520880998 /nfs/dbraw/zinc/88/09/98/520880998.db2.gz LXSNVSUZSLWFCC-OAQYLSRUSA-N -1 0 462.458 3.951 50 30 JHEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1cccc2ccccc21 ZINC000016115551 521988206 /nfs/dbraw/zinc/98/82/06/521988206.db2.gz VQQIZEKNRSTLRZ-RNRKLAHPSA-N -1 0 463.515 3.824 50 30 JHEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000009128702 523410455 /nfs/dbraw/zinc/41/04/55/523410455.db2.gz FVTFSEDTXPQTHO-WLPTYJMBSA-N -1 0 489.480 3.641 50 30 JHEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCCCC3)n2)c1 ZINC000036020636 527369988 /nfs/dbraw/zinc/36/99/88/527369988.db2.gz IBMITUZMADBVBV-YDZHTSKRSA-N -1 0 452.450 3.804 50 30 JHEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)[O-])c(OC)c1 ZINC000000797861 553783164 /nfs/dbraw/zinc/78/31/64/553783164.db2.gz ZQKKALIAPNPBNU-IBGZPJMESA-N -1 0 469.877 3.553 50 30 JHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005354880 554489002 /nfs/dbraw/zinc/48/90/02/554489002.db2.gz RKXIJKLHLWWEJM-SFHVURJKSA-N -1 0 466.475 3.936 50 30 JHEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000006458935 554541984 /nfs/dbraw/zinc/54/19/84/554541984.db2.gz VKDJKVVHZMLIKU-JOCHJYFZSA-N -1 0 453.491 3.927 50 30 JHEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc(-c2ccc(Br)cc2)cc1C(F)(F)F ZINC000008382615 554566107 /nfs/dbraw/zinc/56/61/07/554566107.db2.gz QDCKBLSHXVVDAK-UHFFFAOYSA-N -1 0 474.258 3.694 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008837976 554739282 /nfs/dbraw/zinc/73/92/82/554739282.db2.gz ASTVTXHJNRLUFI-HNNXBMFYSA-N -1 0 485.499 3.991 50 30 JHEARM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846439 554744840 /nfs/dbraw/zinc/74/48/40/554744840.db2.gz OJYCSCLTXQDJJL-QHCPKHFHSA-N -1 0 459.454 3.942 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008846468 554745087 /nfs/dbraw/zinc/74/50/87/554745087.db2.gz JTTURMVEKAPEOT-DEOSSOPVSA-N -1 0 489.480 3.950 50 30 JHEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197765 556304475 /nfs/dbraw/zinc/30/44/75/556304475.db2.gz CYEZOTROERQJOQ-YUNKPMOVSA-N -1 0 478.461 3.705 50 30 JHEARM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197763 556304492 /nfs/dbraw/zinc/30/44/92/556304492.db2.gz CYEZOTROERQJOQ-MPBGBICISA-N -1 0 478.461 3.705 50 30 JHEARM COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000013122127 556338887 /nfs/dbraw/zinc/33/88/87/556338887.db2.gz JCTAELIBAHONMA-WYGZIOKWSA-N -1 0 497.573 3.618 50 30 JHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767496 569658718 /nfs/dbraw/zinc/65/87/18/569658718.db2.gz YJZIIQSAJOUYOA-UHFFFAOYSA-N -1 0 462.550 3.889 50 30 JHEARM CC(=O)c1cccc(NC(=O)C(=O)C=C([O-])c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1 ZINC000100721792 569767815 /nfs/dbraw/zinc/76/78/15/569767815.db2.gz CPYKRJNJSROZJM-UHFFFAOYSA-N -1 0 480.476 3.888 50 30 JHEARM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(C)=NN(c4ccc(C(N)=O)cc4)C3=O)o2)cc1 ZINC000039369600 569809469 /nfs/dbraw/zinc/80/94/69/569809469.db2.gz WIXYQDJGRRTQSY-BKUYFWCQSA-N -1 0 492.513 3.517 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000103965124 569839637 /nfs/dbraw/zinc/83/96/37/569839637.db2.gz HQWBVNBECAMGSY-FEYWKWKCSA-N -1 0 483.517 3.779 50 30 JHEARM CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252590192 570083916 /nfs/dbraw/zinc/08/39/16/570083916.db2.gz AQRFEADZSBFZMV-JWIFITGBSA-N -1 0 470.503 3.569 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252679712 570094278 /nfs/dbraw/zinc/09/42/78/570094278.db2.gz QEYAEUZKMOAMQZ-JSXMWASKSA-N -1 0 458.599 3.758 50 30 biogenic JHEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)cc1 ZINC000252694075 570094739 /nfs/dbraw/zinc/09/47/39/570094739.db2.gz HXCOEMVABKADOB-KUXDZRIFSA-N -1 0 465.502 3.697 50 30 biogenic JHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cccn3C(C)C)C1=O)O2 ZINC000253403150 570096917 /nfs/dbraw/zinc/09/69/17/570096917.db2.gz GYPQOPZVFNZBCO-DPYYHXFJSA-N -1 0 464.518 3.741 50 30 biogenic JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)[O-] ZINC000253499915 570101122 /nfs/dbraw/zinc/10/11/22/570101122.db2.gz RMDHGXDQIQAJFN-OBCMOJATSA-N -1 0 491.650 3.710 50 30 biogenic JHEARM COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1[N-]N=C(C#N)C(=O)c1ccccc1 ZINC000003083086 194224503 /nfs/dbraw/zinc/22/45/03/194224503.db2.gz IPLFWVOFBNKJTJ-FYJGNVAPSA-N -1 0 465.578 3.613 50 30 JHEARM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)nnc1-c1ccc(F)cc1 ZINC000003325194 194282717 /nfs/dbraw/zinc/28/27/17/194282717.db2.gz MZHNNCLXZNPEOT-UHFFFAOYSA-N -1 0 457.512 3.867 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102715728 130262018 /nfs/dbraw/zinc/26/20/18/130262018.db2.gz GPNZDPCHFQLSND-HVESIFNPSA-N -1 0 468.487 3.774 50 30 JHEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC ZINC000102738523 130283489 /nfs/dbraw/zinc/28/34/89/130283489.db2.gz FLPDQWJJASAMEO-IBOXJLQUSA-N -1 0 455.492 3.898 50 30 JHEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000102896094 130377887 /nfs/dbraw/zinc/37/78/87/130377887.db2.gz IBKXYBPBKDAHAV-YDJIHCHBSA-N -1 0 468.918 3.614 50 30 JHEARM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)[O-] ZINC000013915686 520642956 /nfs/dbraw/zinc/64/29/56/520642956.db2.gz OGALYAQBLXZWSG-DJKKODMXSA-N -1 0 485.234 3.508 50 30 JHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020650376 523719921 /nfs/dbraw/zinc/71/99/21/523719921.db2.gz UBAZFKFPCSUISP-NHDPSOOVSA-N -1 0 475.925 3.623 50 30 JHEARM CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Br)cc1 ZINC000009850232 523723792 /nfs/dbraw/zinc/72/37/92/523723792.db2.gz UCNAMCDSNUKDNE-GTOLFZDISA-N -1 0 462.325 3.737 50 30 JHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009373705 525387486 /nfs/dbraw/zinc/38/74/86/525387486.db2.gz YPTXIRBWNLMZCC-NRFANRHFSA-N -1 0 498.944 3.779 50 30 JHEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])c4ccccc4)ccc3C2=O)c1OC ZINC000008791286 525767264 /nfs/dbraw/zinc/76/72/64/525767264.db2.gz OOADLWBTJWWEHC-RWTNITNYSA-N -1 0 489.480 3.641 50 30 biogenic JHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1 ZINC000009471289 526354528 /nfs/dbraw/zinc/35/45/28/526354528.db2.gz LVUTWVIISSWVEN-SFHVURJKSA-N -1 0 453.451 3.540 50 30 JHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1 ZINC000009980152 526400768 /nfs/dbraw/zinc/40/07/68/526400768.db2.gz SWUYJVJHMXBCHG-SFHVURJKSA-N -1 0 459.483 3.594 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000008926494 527579012 /nfs/dbraw/zinc/57/90/12/527579012.db2.gz DJNDRHMAILMRHW-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM O=C([O-])COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1Br ZINC000013880819 527616278 /nfs/dbraw/zinc/61/62/78/527616278.db2.gz JZZFXMHUXIVKPZ-OVCLIPMQSA-N -1 0 451.273 3.943 50 30 JHEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000020309013 527671270 /nfs/dbraw/zinc/67/12/70/527671270.db2.gz VPIOVMGOHJTKKJ-OAQYLSRUSA-N -1 0 491.371 4.000 50 30 JHEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2c2ccc(F)cc2)n1 ZINC000001481438 553977246 /nfs/dbraw/zinc/97/72/46/553977246.db2.gz WGIQOTPIIAQBLK-JOCHJYFZSA-N -1 0 495.532 3.562 50 30 JHEARM C=CCc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nnc(CC)s4)cc3)c(=O)oc21 ZINC000002030314 554009400 /nfs/dbraw/zinc/00/94/00/554009400.db2.gz HJDOKRISIQYTPH-UHFFFAOYSA-N -1 0 496.570 3.989 50 30 JHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C ZINC000002486733 554226785 /nfs/dbraw/zinc/22/67/85/554226785.db2.gz QQOAPLPBDHCCGK-UHFFFAOYSA-N -1 0 483.575 3.578 50 30 JHEARM CCOC(=O)Cc1csc(N=NCc2cc(Br)c([O-])c(Br)c2)n1 ZINC000003957453 554471858 /nfs/dbraw/zinc/47/18/58/554471858.db2.gz HPFDODIOZRTJML-UHFFFAOYSA-N -1 0 463.151 3.925 50 30 JHEARM COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])ccc1O ZINC000006458909 554541925 /nfs/dbraw/zinc/54/19/25/554541925.db2.gz XCGMKUOXHUHUGL-OAQYLSRUSA-N -1 0 484.461 3.532 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000006460110 554542148 /nfs/dbraw/zinc/54/21/48/554542148.db2.gz AFFLYNNDIJBWSQ-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006460107 554542214 /nfs/dbraw/zinc/54/22/14/554542214.db2.gz FZIMZWPSADROEL-HXUWFJFHSA-N -1 0 456.426 3.957 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008738433 554640082 /nfs/dbraw/zinc/64/00/82/554640082.db2.gz AKBIGYBDXLJRPG-HSZRJFAPSA-N -1 0 483.517 3.936 50 30 biogenic JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C ZINC000008862003 554759513 /nfs/dbraw/zinc/75/95/13/554759513.db2.gz JHBSQUCSLNXKPY-SFHVURJKSA-N -1 0 480.498 3.735 50 30 JHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000008926495 554823247 /nfs/dbraw/zinc/82/32/47/554823247.db2.gz DJNDRHMAILMRHW-FQEVSTJZSA-N -1 0 456.426 3.957 50 30 JHEARM N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000009097258 554896017 /nfs/dbraw/zinc/89/60/17/554896017.db2.gz CLNMEODXNUKGKP-UHFFFAOYSA-N -1 0 491.934 3.575 50 30 JHEARM [O-]c1c(Br)cc(Br)cc1CN=Nc1nn2cnnc2c2ccccc21 ZINC000013552645 555492798 /nfs/dbraw/zinc/49/27/98/555492798.db2.gz HLJIJLIPLQKAJZ-FBCYGCLPSA-N -1 0 462.105 3.954 50 30 JHEARM COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Br ZINC000019913917 555539487 /nfs/dbraw/zinc/53/94/87/555539487.db2.gz ZYFICLAUDJLGMU-UHFFFAOYSA-N -1 0 460.324 3.956 50 30 JHEARM CN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000018154080 556295170 /nfs/dbraw/zinc/29/51/70/556295170.db2.gz YSZAEKRWZZYNMO-HNNXBMFYSA-N -1 0 483.880 3.825 50 30 JHEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000018195173 556302376 /nfs/dbraw/zinc/30/23/76/556302376.db2.gz ZNVIIQCJQZGLJJ-OAQYLSRUSA-N -1 0 459.502 3.830 50 30 JHEARM CCOC(=O)Cc1csc(N=NCc2cc(Br)c([O-])c(Br)c2)n1 ZINC000031850118 556408806 /nfs/dbraw/zinc/40/88/06/556408806.db2.gz HPFDODIOZRTJML-FMQZQXMHSA-N -1 0 463.151 3.925 50 30 JHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008441428 569590379 /nfs/dbraw/zinc/59/03/79/569590379.db2.gz IQOJCBYZSXGCFB-NRFANRHFSA-N -1 0 468.462 3.827 50 30 JHEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000072191491 569699859 /nfs/dbraw/zinc/69/98/59/569699859.db2.gz NSRLQXSPTCBSQK-CQSZACIVSA-N -1 0 483.525 3.523 50 30 JHEARM Cc1c2cc3c(cc2oc(=O)c1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])oc1c3CCCC1 ZINC000082056196 569707952 /nfs/dbraw/zinc/70/79/52/569707952.db2.gz GKQVEGVYFVFOQA-SFHVURJKSA-N -1 0 483.521 3.931 50 30 biogenic JHEARM C#CCOc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221719 569739062 /nfs/dbraw/zinc/73/90/62/569739062.db2.gz WIINFEOEYFTJJP-MRXNPFEDSA-N -1 0 486.432 3.735 50 30 biogenic JHEARM Cc1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1Cl ZINC000100164800 569754530 /nfs/dbraw/zinc/75/45/30/569754530.db2.gz FWDXOWQXTWCOMM-YBEGLDIGSA-N -1 0 457.877 3.796 50 30 JHEARM CN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100214946 569755635 /nfs/dbraw/zinc/75/56/35/569755635.db2.gz SUXXDTXZQVOFEY-LBVWADOBSA-N -1 0 480.283 3.929 50 30 JHEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100507616 569763205 /nfs/dbraw/zinc/76/32/05/569763205.db2.gz QCCPQEFIZYXMST-KOEQRZSOSA-N -1 0 483.351 3.862 50 30 JHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000102929196 569827521 /nfs/dbraw/zinc/82/75/21/569827521.db2.gz IBANAFMOZPJDRT-SELCWUDQSA-N -1 0 479.514 3.576 50 30 JHEARM O=C([O-])CCSC1=C/C(=N/S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O ZINC000103693008 569837137 /nfs/dbraw/zinc/83/71/37/569837137.db2.gz LSDHWPCKFATJKO-QNGOZBTKSA-N -1 0 480.907 3.714 50 30 JHEARM Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1 ZINC000252621746 570087384 /nfs/dbraw/zinc/08/73/84/570087384.db2.gz NFYBBPRSJWLVMJ-UHFFFAOYSA-N -1 0 457.486 3.938 50 30 JHEARM CC(/C=C/c1ccc(N(C)C)cc1)=NN1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000252625288 570088294 /nfs/dbraw/zinc/08/82/94/570088294.db2.gz QGSFREPROQEGDZ-BGAAZQTGSA-N -1 0 479.562 3.747 50 30 JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000253499916 570101125 /nfs/dbraw/zinc/10/11/25/570101125.db2.gz RMDHGXDQIQAJFN-SQSLZHQJSA-N -1 0 491.650 3.710 50 30 biogenic JHEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533721 570103431 /nfs/dbraw/zinc/10/34/31/570103431.db2.gz QEYAEUZKMOAMQZ-SKVNHLADSA-N -1 0 458.599 3.758 50 30 biogenic JHEARM