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)c1N=NC(C#N)=C([O-])c1ccc(Cl)cc1 ZINC000002148420 194157659 /nfs/dbraw/zinc/15/76/59/194157659.db2.gz QKIRKKFLUQRPNN-FYJGNVAPSA-N -1 1 453.929 3.545 50 30 JHEAMM C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(CCC)cc3)cc2)C1 ZINC000021706818 195319645 /nfs/dbraw/zinc/31/96/45/195319645.db2.gz WDECSRASGVUSBG-NRFANRHFSA-N -1 1 469.607 3.594 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102583566 130216824 /nfs/dbraw/zinc/21/68/24/130216824.db2.gz VCNZSEQBWYONOF-SELCWUDQSA-N -1 1 469.906 3.897 50 30 JHEAMM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1 ZINC000102598711 130219878 /nfs/dbraw/zinc/21/98/78/130219878.db2.gz OPSBYEDMBVNANY-LDQGIYSBSA-N -1 1 451.479 3.935 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1 ZINC000102598711 130219879 /nfs/dbraw/zinc/21/98/79/130219879.db2.gz OPSBYEDMBVNANY-LDQGIYSBSA-N -1 1 451.479 3.935 50 30 JHEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102603141 130221186 /nfs/dbraw/zinc/22/11/86/130221186.db2.gz PADBPYBFUDDVBO-YDJIHCHBSA-N -1 1 479.514 3.643 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1 ZINC000102671090 130235143 /nfs/dbraw/zinc/23/51/43/130235143.db2.gz OPSBYEDMBVNANY-ZVRPETLXSA-N -1 1 451.479 3.935 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102694257 130240379 /nfs/dbraw/zinc/24/03/79/130240379.db2.gz ISEXWFLEKFLIGO-MRJHHRETSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102694257 130240382 /nfs/dbraw/zinc/24/03/82/130240382.db2.gz ISEXWFLEKFLIGO-MRJHHRETSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102709715 130255715 /nfs/dbraw/zinc/25/57/15/130255715.db2.gz GODBWRWLMTXBMK-YDJIHCHBSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102709715 130255718 /nfs/dbraw/zinc/25/57/18/130255718.db2.gz GODBWRWLMTXBMK-YDJIHCHBSA-N -1 1 450.447 3.635 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102729921 130273890 /nfs/dbraw/zinc/27/38/90/130273890.db2.gz SOESZWLVGJEDKS-IBOXJLQUSA-N -1 1 456.451 3.905 50 30 JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102798815 130307420 /nfs/dbraw/zinc/30/74/20/130307420.db2.gz JXQFCQNYVZBVIK-WOOAAIBNSA-N -1 1 452.488 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C ZINC000009462156 522423796 /nfs/dbraw/zinc/42/37/96/522423796.db2.gz JWQDTDIJPQHSFY-INIZCTEOSA-N -1 1 454.460 3.623 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009461301 523564530 /nfs/dbraw/zinc/56/45/30/523564530.db2.gz RGYKMYBVUZNOTM-OAQYLSRUSA-N -1 1 480.473 3.800 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009461301 523564539 /nfs/dbraw/zinc/56/45/39/523564539.db2.gz RGYKMYBVUZNOTM-OAQYLSRUSA-N -1 1 480.473 3.800 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009244356 527315648 /nfs/dbraw/zinc/31/56/48/527315648.db2.gz DIKHBCMCTVJBET-FQEVSTJZSA-N -1 1 468.918 3.770 50 30 JHEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=O ZINC000009763631 527631228 /nfs/dbraw/zinc/63/12/28/527631228.db2.gz YJXWOMPOFGLLDC-QPCOYWRUSA-N -1 1 452.319 3.969 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000102729024 537074236 /nfs/dbraw/zinc/07/42/36/537074236.db2.gz GCEYVBTYMGRVSK-MRJHHRETSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000102729024 537074239 /nfs/dbraw/zinc/07/42/39/537074239.db2.gz GCEYVBTYMGRVSK-MRJHHRETSA-N -1 1 480.473 3.644 50 30 JHEAMM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001220721 553934294 /nfs/dbraw/zinc/93/42/94/553934294.db2.gz GEQUFOBRECNLLC-NRFANRHFSA-N -1 1 466.490 3.564 50 30 JHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001220721 553934297 /nfs/dbraw/zinc/93/42/97/553934297.db2.gz GEQUFOBRECNLLC-NRFANRHFSA-N -1 1 466.490 3.564 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836176 554735851 /nfs/dbraw/zinc/73/58/51/554735851.db2.gz OKQAGRZBGCMFND-MRXNPFEDSA-N -1 1 483.458 3.912 50 30 JHEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857446 554754052 /nfs/dbraw/zinc/75/40/52/554754052.db2.gz SWUGBSXLTYZFFF-QFIPXVFZSA-N -1 1 467.474 3.647 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009329027 555100032 /nfs/dbraw/zinc/10/00/32/555100032.db2.gz CJDXMEZNQPGKSA-MRXNPFEDSA-N -1 1 475.251 3.836 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C ZINC000009463937 555234960 /nfs/dbraw/zinc/23/49/60/555234960.db2.gz ORQKRUGODQYKIC-QGZVFWFLSA-N -1 1 468.487 3.931 50 30 JHEAMM CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000013943191 555654391 /nfs/dbraw/zinc/65/43/91/555654391.db2.gz LAZQFRRQYOVZEG-NASOFASHSA-N -1 1 450.152 3.848 50 30 JHEAMM Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020310460 555768788 /nfs/dbraw/zinc/76/87/88/555768788.db2.gz JCZXIECGWQOFJA-DEOSSOPVSA-N -1 1 464.562 3.735 50 30 JHEAMM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000016996207 556198930 /nfs/dbraw/zinc/19/89/30/556198930.db2.gz KSMGMXALTHLQGN-OAQYLSRUSA-N -1 1 466.490 3.564 50 30 JHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000016996207 556198932 /nfs/dbraw/zinc/19/89/32/556198932.db2.gz KSMGMXALTHLQGN-OAQYLSRUSA-N -1 1 466.490 3.564 50 30 JHEAMM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC(C)C)c(=O)c2c1 ZINC000006296456 569588888 /nfs/dbraw/zinc/58/88/88/569588888.db2.gz ROVGLGVVERFZKJ-UHFFFAOYSA-N -1 1 453.564 3.685 50 30 JHEAMM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCC(C)C)c(=O)c2c1 ZINC000006296456 569588890 /nfs/dbraw/zinc/58/88/90/569588890.db2.gz ROVGLGVVERFZKJ-UHFFFAOYSA-N -1 1 453.564 3.685 50 30 JHEAMM Cc1cccc(NC(=O)CN2c3ccccc3C(=N[N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c1 ZINC000100511441 569763352 /nfs/dbraw/zinc/76/33/52/569763352.db2.gz GXMQQUIWWZKUMQ-ROMGYVFFSA-N -1 1 474.433 3.613 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101766439 569804819 /nfs/dbraw/zinc/80/48/19/569804819.db2.gz GLLGLMIISJCHQC-HXUWFJFHSA-N -1 1 465.531 3.803 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c1=O ZINC000101766467 569804834 /nfs/dbraw/zinc/80/48/34/569804834.db2.gz GXFCVXLDMDYHAD-IBGZPJMESA-N -1 1 451.504 3.500 50 30 JHEAMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)c1 ZINC000021358765 195298489 /nfs/dbraw/zinc/29/84/89/195298489.db2.gz HMQJFFHIYQHSGP-UHFFFAOYSA-N -1 1 460.471 3.729 50 30 JHEAMM C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)C1 ZINC000021706821 195319589 /nfs/dbraw/zinc/31/95/89/195319589.db2.gz DHBCIWBEHPJNNU-OAQYLSRUSA-N -1 1 469.607 3.567 50 30 JHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102493030 130147669 /nfs/dbraw/zinc/14/76/69/130147669.db2.gz NXCXBKANBUNLKU-UYTDBDHRSA-N -1 1 452.404 3.586 50 30 JHEAMM CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102603146 130221385 /nfs/dbraw/zinc/22/13/85/130221385.db2.gz PADBPYBFUDDVBO-NHFXJNLRSA-N -1 1 479.514 3.643 50 30 JHEAMM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102689484 130237166 /nfs/dbraw/zinc/23/71/66/130237166.db2.gz KGSQRODQLJGNCO-NHFXJNLRSA-N -1 1 463.515 3.806 50 30 JHEAMM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102689484 130237169 /nfs/dbraw/zinc/23/71/69/130237169.db2.gz KGSQRODQLJGNCO-NHFXJNLRSA-N -1 1 463.515 3.806 50 30 JHEAMM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102689479 130237235 /nfs/dbraw/zinc/23/72/35/130237235.db2.gz KGSQRODQLJGNCO-YDJIHCHBSA-N -1 1 463.515 3.806 50 30 JHEAMM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102689479 130237238 /nfs/dbraw/zinc/23/72/38/130237238.db2.gz KGSQRODQLJGNCO-YDJIHCHBSA-N -1 1 463.515 3.806 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102804112 130311819 /nfs/dbraw/zinc/31/18/19/130311819.db2.gz XQAIEKRKHUCXKM-GHNGSUTGSA-N -1 1 464.499 3.873 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102804112 130311823 /nfs/dbraw/zinc/31/18/23/130311823.db2.gz XQAIEKRKHUCXKM-GHNGSUTGSA-N -1 1 464.499 3.873 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102879541 130354925 /nfs/dbraw/zinc/35/49/25/130354925.db2.gz YTRYBKCLZPBPJS-UYTDBDHRSA-N -1 1 483.458 3.756 50 30 JHEAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2)cc1 ZINC000009672371 521210653 /nfs/dbraw/zinc/21/06/53/521210653.db2.gz XUFBUOAWZZHCLQ-SFHVURJKSA-N -1 1 499.589 3.774 50 30 JHEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000009089126 521239127 /nfs/dbraw/zinc/23/91/27/521239127.db2.gz NNVBOQNTDDWHHU-HXUWFJFHSA-N -1 1 479.514 3.799 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C ZINC000016730333 522419831 /nfs/dbraw/zinc/41/98/31/522419831.db2.gz WATPPAHMVQOMGC-QGZVFWFLSA-N -1 1 467.478 3.864 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C ZINC000008738474 554640127 /nfs/dbraw/zinc/64/01/27/554640127.db2.gz OZZALGZSKVHYBT-QGZVFWFLSA-N -1 1 468.487 3.931 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008836887 554737397 /nfs/dbraw/zinc/73/73/97/554737397.db2.gz WVRKLZILKHDYAM-INIZCTEOSA-N -1 1 483.458 3.831 50 30 JHEAMM C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)[N-]C1=S ZINC000008722752 569599005 /nfs/dbraw/zinc/59/90/05/569599005.db2.gz PKKYSTQGPQNNOH-UNOMPAQXSA-N -1 1 478.961 3.746 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000100428085 569760506 /nfs/dbraw/zinc/76/05/06/569760506.db2.gz ICJWJRAPLJYSJK-NHFXJNLRSA-N -1 1 468.918 3.614 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)nc1C ZINC000103930381 569839425 /nfs/dbraw/zinc/83/94/25/569839425.db2.gz DQEOXKJLTWCJEB-IBOXJLQUSA-N -1 1 456.451 3.987 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1 ZINC000102597256 130219674 /nfs/dbraw/zinc/21/96/74/130219674.db2.gz MYKJNCJMGIGVHP-LDQGIYSBSA-N -1 1 451.479 3.935 50 30 JHEAMM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102627442 130227097 /nfs/dbraw/zinc/22/70/97/130227097.db2.gz XNQFYEOFVCUMCJ-RTDSZZKTSA-N -1 1 463.515 3.805 50 30 JHEAMM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000102627442 130227100 /nfs/dbraw/zinc/22/71/00/130227100.db2.gz XNQFYEOFVCUMCJ-RTDSZZKTSA-N -1 1 463.515 3.805 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C ZINC000102711563 130258185 /nfs/dbraw/zinc/25/81/85/130258185.db2.gz PIOMNIQRFXRHOI-UYTDBDHRSA-N -1 1 470.528 3.935 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102718982 130264996 /nfs/dbraw/zinc/26/49/96/130264996.db2.gz MBJHNYACYHXXIB-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102718982 130264999 /nfs/dbraw/zinc/26/49/99/130264999.db2.gz MBJHNYACYHXXIB-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000102805716 130313089 /nfs/dbraw/zinc/31/30/89/130313089.db2.gz ODCJEKZNEHKSHY-SELCWUDQSA-N -1 1 498.513 3.783 50 30 JHEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 ZINC000009281473 519025270 /nfs/dbraw/zinc/02/52/70/519025270.db2.gz ZCHGMAVDHQDKNZ-IBGZPJMESA-N -1 1 491.525 3.981 50 30 JHEAMM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000004325982 524111102 /nfs/dbraw/zinc/11/11/02/524111102.db2.gz JYIWNDMUBCCHHD-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000004325982 524111113 /nfs/dbraw/zinc/11/11/13/524111113.db2.gz JYIWNDMUBCCHHD-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000009272853 525389047 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/nfs/dbraw/zinc/30/70/90/130307090.db2.gz VXLXDLHPHFWGLO-WOOAAIBNSA-N -1 1 451.504 3.798 50 30 JHEAMM CCOC(=O)CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008636928 520811183 /nfs/dbraw/zinc/81/11/83/520811183.db2.gz MLDNMRXYEHOUBI-KRWDZBQOSA-N -1 1 484.534 3.534 50 30 JHEAMM O=S(=O)(/N=C(/[N-]S(=O)(=O)c1cccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000006229107 527157235 /nfs/dbraw/zinc/15/72/35/527157235.db2.gz DBELARAPFCEPBI-UHFFFAOYSA-N -1 1 450.541 3.954 50 30 JHEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1 ZINC000020309629 555766978 /nfs/dbraw/zinc/76/69/78/555766978.db2.gz BWWPLEKPHNABMH-QFIPXVFZSA-N -1 1 452.551 3.838 50 30 JHEAMM CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020310412 555768808 /nfs/dbraw/zinc/76/88/08/555768808.db2.gz JJOGSPWNKWDTSE-RUZDIDTESA-N -1 1 494.588 3.790 50 30 JHEAMM N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc([O-])cc1 ZINC000019337699 556342972 /nfs/dbraw/zinc/34/29/72/556342972.db2.gz QCEBTNCIJSQMHT-UHFFFAOYSA-N -1 1 454.467 3.861 50 30 JHEAMM N#Cc1cccnc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000032095763 556415658 /nfs/dbraw/zinc/41/56/58/556415658.db2.gz ALMAPBNTAWPSNF-VWLOTQADSA-N -1 1 467.529 3.961 50 30 JHEAMM C#CCOc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096221101 569738517 /nfs/dbraw/zinc/73/85/17/569738517.db2.gz BZSYOFRIFNMSGG-MRXNPFEDSA-N -1 1 486.432 3.735 50 30 biogenic JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000100428078 569760571 /nfs/dbraw/zinc/76/05/71/569760571.db2.gz ICJWJRAPLJYSJK-YDJIHCHBSA-N -1 1 468.918 3.614 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C ZINC000102928077 569826862 /nfs/dbraw/zinc/82/68/62/569826862.db2.gz QQOXEKNYSTUYHP-GROYHEBESA-N -1 1 468.487 3.774 50 30 JHEAMM C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)C1 ZINC000021706824 195319543 /nfs/dbraw/zinc/31/95/43/195319543.db2.gz DHBCIWBEHPJNNU-NRFANRHFSA-N -1 1 469.607 3.567 50 30 JHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102589926 130218361 /nfs/dbraw/zinc/21/83/61/130218361.db2.gz KRTVUFKRIXTDLJ-MJIMAAISSA-N -1 1 491.525 3.583 50 30 JHEAMM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102627433 130227016 /nfs/dbraw/zinc/22/70/16/130227016.db2.gz XNQFYEOFVCUMCJ-MJIMAAISSA-N -1 1 463.515 3.805 50 30 JHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000102627433 130227020 /nfs/dbraw/zinc/22/70/20/130227020.db2.gz XNQFYEOFVCUMCJ-MJIMAAISSA-N -1 1 463.515 3.805 50 30 JHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102665664 130235030 /nfs/dbraw/zinc/23/50/30/130235030.db2.gz KRTVUFKRIXTDLJ-UHABRVIFSA-N -1 1 491.525 3.583 50 30 JHEAMM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102692192 130239036 /nfs/dbraw/zinc/23/90/36/130239036.db2.gz OGTVVIMNSXFVJT-NHFXJNLRSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102692192 130239038 /nfs/dbraw/zinc/23/90/38/130239038.db2.gz OGTVVIMNSXFVJT-NHFXJNLRSA-N -1 1 450.447 3.635 50 30 JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102715833 130262067 /nfs/dbraw/zinc/26/20/67/130262067.db2.gz UGWMCTOJUIOWSA-JBCNATCCSA-N -1 1 462.458 3.795 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C ZINC000102804109 130311875 /nfs/dbraw/zinc/31/18/75/130311875.db2.gz XQAIEKRKHUCXKM-SELCWUDQSA-N -1 1 464.499 3.873 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C ZINC000102804109 130311877 /nfs/dbraw/zinc/31/18/77/130311877.db2.gz XQAIEKRKHUCXKM-SELCWUDQSA-N -1 1 464.499 3.873 50 30 JHEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143600 521784859 /nfs/dbraw/zinc/78/48/59/521784859.db2.gz LGUMXPIHUVZDCP-CQSZACIVSA-N -1 1 470.507 3.719 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000009512376 523572174 /nfs/dbraw/zinc/57/21/74/523572174.db2.gz FXDFPSIHPSIKLK-QGZVFWFLSA-N -1 1 470.438 3.685 50 30 JHEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000009993275 527579074 /nfs/dbraw/zinc/57/90/74/527579074.db2.gz GERWFZGITRGHRF-OAQYLSRUSA-N -1 1 455.438 3.778 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2OC)cc1F ZINC000102748281 536569559 /nfs/dbraw/zinc/56/95/59/536569559.db2.gz CWCGSMNCTLBADS-SELCWUDQSA-N -1 1 455.467 3.629 50 30 JHEAMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[N-]C1=S ZINC000001153603 553917422 /nfs/dbraw/zinc/91/74/22/553917422.db2.gz JMWIOQMLQXZUGY-LDADJPATSA-N -1 1 457.349 3.841 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001450479 553973696 /nfs/dbraw/zinc/97/36/96/553973696.db2.gz JYXDMKHGQABIDW-HXUWFJFHSA-N -1 1 468.437 3.931 50 30 JHEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008738436 554640141 /nfs/dbraw/zinc/64/01/41/554640141.db2.gz AKBIGYBDXLJRPG-QHCPKHFHSA-N -1 1 483.517 3.936 50 30 biogenic JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845740 554743712 /nfs/dbraw/zinc/74/37/12/554743712.db2.gz KLKGKOPMLNQKLF-NSPYISDASA-N -1 1 478.486 3.861 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)s1 ZINC000009190976 554962709 /nfs/dbraw/zinc/96/27/09/554962709.db2.gz UAJWKLDMPMXQFN-GOSISDBHSA-N -1 1 453.451 3.540 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000017124129 556220726 /nfs/dbraw/zinc/22/07/26/556220726.db2.gz UPIGAHDLUGCWCP-SFHVURJKSA-N -1 1 479.514 3.733 50 30 JHEAMM CCOC(=O)Cc1csc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000027024018 556271959 /nfs/dbraw/zinc/27/19/59/556271959.db2.gz DBYGZGVWEWBTSH-FQEVSTJZSA-N -1 1 493.497 3.940 50 30 JHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[n-]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000101238398 569787785 /nfs/dbraw/zinc/78/77/85/569787785.db2.gz ZXOUFTABZAINEX-GOSISDBHSA-N -1 1 469.563 3.865 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000102704464 130249888 /nfs/dbraw/zinc/24/98/88/130249888.db2.gz FGLVIVAAHNUHQK-MRJHHRETSA-N -1 1 464.474 3.944 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000102704464 130249890 /nfs/dbraw/zinc/24/98/90/130249890.db2.gz FGLVIVAAHNUHQK-MRJHHRETSA-N -1 1 464.474 3.944 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC ZINC000102733488 130277531 /nfs/dbraw/zinc/27/75/31/130277531.db2.gz ZMOQVQUJQMZERD-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC ZINC000102733488 130277535 /nfs/dbraw/zinc/27/75/35/130277535.db2.gz ZMOQVQUJQMZERD-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102800021 130308994 /nfs/dbraw/zinc/30/89/94/130308994.db2.gz MIUTZPFOPOTEJR-HVESIFNPSA-N -1 1 468.487 3.856 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102806177 130313566 /nfs/dbraw/zinc/31/35/66/130313566.db2.gz GLQOXZCCZFYRKN-SELCWUDQSA-N -1 1 494.525 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102806177 130313569 /nfs/dbraw/zinc/31/35/69/130313569.db2.gz GLQOXZCCZFYRKN-SELCWUDQSA-N -1 1 494.525 3.882 50 30 JHEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102924997 130394976 /nfs/dbraw/zinc/39/49/76/130394976.db2.gz ZKWODYIIHTYNCS-VZCCSQPZSA-N -1 1 489.278 3.644 50 30 JHEAMM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nc1 ZINC000033138565 518938477 /nfs/dbraw/zinc/93/84/77/518938477.db2.gz AOTFNLAQLGKRTA-UHFFFAOYSA-N -1 1 485.587 3.967 50 30 JHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000009242674 522171087 /nfs/dbraw/zinc/17/10/87/522171087.db2.gz PBCWFIIRFHIKDS-ODXCJYRJSA-N -1 1 491.525 3.739 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)nc1C ZINC000016806142 522424088 /nfs/dbraw/zinc/42/40/88/522424088.db2.gz BLMIKROQKWMVOU-CWTRNNRKSA-N -1 1 491.525 3.739 50 30 JHEAMM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009223171 524033474 /nfs/dbraw/zinc/03/34/74/524033474.db2.gz IBRPNIYAJDGKAL-HXUWFJFHSA-N -1 1 463.515 3.963 50 30 JHEAMM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000009223171 524033478 /nfs/dbraw/zinc/03/34/78/524033478.db2.gz IBRPNIYAJDGKAL-HXUWFJFHSA-N -1 1 463.515 3.963 50 30 JHEAMM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C#N)c3)[n-]c2=O)cc1Cl ZINC000016841485 525632202 /nfs/dbraw/zinc/63/22/02/525632202.db2.gz PPBIYLKMBCGSQV-UHFFFAOYSA-N -1 1 474.951 3.579 50 30 JHEAMM O=C(N[C@@]1(C(F)(F)F)[N-]C(=O)N(CCc2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1 ZINC000009209425 526986331 /nfs/dbraw/zinc/98/63/31/526986331.db2.gz YAZJULIUACKOAV-GOSISDBHSA-N -1 1 477.336 3.832 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102698950 537074048 /nfs/dbraw/zinc/07/40/48/537074048.db2.gz RPHWMKUDWAQQHY-YDJIHCHBSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102698950 537074050 /nfs/dbraw/zinc/07/40/50/537074050.db2.gz RPHWMKUDWAQQHY-YDJIHCHBSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102891155 537074249 /nfs/dbraw/zinc/07/42/49/537074249.db2.gz QRYSFYRJTSMJBP-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102891155 537074252 /nfs/dbraw/zinc/07/42/52/537074252.db2.gz QRYSFYRJTSMJBP-JBCNATCCSA-N -1 1 450.447 3.635 50 30 JHEAMM CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[n-]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000020181730 555689262 /nfs/dbraw/zinc/68/92/62/555689262.db2.gz JESXYHLOSMLRSV-IBGZPJMESA-N -1 1 484.597 3.534 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101495080 569800110 /nfs/dbraw/zinc/80/01/10/569800110.db2.gz FNNHBSZLGCCGJM-IBGZPJMESA-N -1 1 481.530 3.509 50 30 JHEAMM CCCCc1c(C)nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccccc3F)nn2c1=O ZINC000101878746 569806889 /nfs/dbraw/zinc/80/68/89/569806889.db2.gz OWIVZADRTPBXHA-UHFFFAOYSA-N -1 1 458.497 3.926 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102929328 569827695 /nfs/dbraw/zinc/82/76/95/569827695.db2.gz UWAMDPOYZYYKPI-LFVOPCPISA-N -1 1 494.525 3.969 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102495546 130149739 /nfs/dbraw/zinc/14/97/39/130149739.db2.gz YPJLFXJZYHBSQG-MOBKVPTQSA-N -1 1 453.491 3.771 50 30 JHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102694544 130241021 /nfs/dbraw/zinc/24/10/21/130241021.db2.gz FELJYNJYZALION-MOBKVPTQSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC ZINC000102741360 130285449 /nfs/dbraw/zinc/28/54/49/130285449.db2.gz VMDKAFGDYXSUFO-GHNGSUTGSA-N -1 1 455.467 3.629 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C ZINC000102804180 130311896 /nfs/dbraw/zinc/31/18/96/130311896.db2.gz JKFJYTHSBSLQPC-UYTDBDHRSA-N -1 1 456.451 3.905 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102876703 130349411 /nfs/dbraw/zinc/34/94/11/130349411.db2.gz JYJGCWSOTFTBBE-NHFXJNLRSA-N -1 1 459.882 3.644 50 30 JHEAMM 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Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020310496 555768742 /nfs/dbraw/zinc/76/87/42/555768742.db2.gz LFABIFMLPWQKEN-XMMPIXPASA-N -1 1 478.589 3.909 50 30 JHEAMM C=CCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020310677 555769185 /nfs/dbraw/zinc/76/91/85/555769185.db2.gz IVWPSVSTIIFDGP-RUZDIDTESA-N -1 1 492.572 3.566 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000017124130 556220614 /nfs/dbraw/zinc/22/06/14/556220614.db2.gz UPIGAHDLUGCWCP-GOSISDBHSA-N -1 1 479.514 3.733 50 30 JHEAMM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000032102841 556417191 /nfs/dbraw/zinc/41/71/91/556417191.db2.gz NRPDSBDTCYPXMD-RUZDIDTESA-N -1 1 467.529 3.961 50 30 JHEAMM COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1OCc1ccc(Cl)cc1Cl ZINC000008722310 569598953 /nfs/dbraw/zinc/59/89/53/569598953.db2.gz ANRNEZGUMWEGHJ-ZLAIJAOWSA-N -1 1 482.345 3.977 50 30 JHEAMM C#CCOc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096221100 569738562 /nfs/dbraw/zinc/73/85/62/569738562.db2.gz BZSYOFRIFNMSGG-INIZCTEOSA-N -1 1 486.432 3.735 50 30 biogenic JHEAMM COc1ccc(NC(=O)C([O-])=CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c(OC)c1 ZINC000100721750 569767824 /nfs/dbraw/zinc/76/78/24/569767824.db2.gz ZWZDCRRNFJYVKL-UHFFFAOYSA-N -1 1 498.491 3.703 50 30 JHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[n-]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000100951242 569777722 /nfs/dbraw/zinc/77/77/22/569777722.db2.gz KSHIHTXYMWKRQX-QGZVFWFLSA-N -1 1 455.536 3.619 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101495081 569800028 /nfs/dbraw/zinc/80/00/28/569800028.db2.gz FNNHBSZLGCCGJM-LJQANCHMSA-N -1 1 481.530 3.509 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102501173 130154883 /nfs/dbraw/zinc/15/48/83/130154883.db2.gz QVJWLNCOQWYLPH-YDJIHCHBSA-N -1 1 486.908 3.753 50 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C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[N-]C1=S ZINC000015012488 518832603 /nfs/dbraw/zinc/83/26/03/518832603.db2.gz FEQRDHALABULQG-BOPFTXTBSA-N -1 1 450.589 3.719 50 30 JHEAMM C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000009087157 519061664 /nfs/dbraw/zinc/06/16/64/519061664.db2.gz RUQGMLAPYJDOCQ-NRFANRHFSA-N -1 1 491.525 3.965 50 30 JHEAMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000033149461 519124639 /nfs/dbraw/zinc/12/46/39/519124639.db2.gz OUOUIGTUCVMDKL-WOJGMQOQSA-N -1 1 482.514 3.567 50 30 JHEAMM CCOC(=O)CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008636929 520812171 /nfs/dbraw/zinc/81/21/71/520812171.db2.gz MLDNMRXYEHOUBI-QGZVFWFLSA-N -1 1 484.534 3.534 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000009370459 522422502 /nfs/dbraw/zinc/42/25/02/522422502.db2.gz UBOKQIZLCFWUPQ-GOSISDBHSA-N -1 1 479.514 3.733 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000016700260 522422787 /nfs/dbraw/zinc/42/27/87/522422787.db2.gz MDMHVZGAIOZRMH-HNNXBMFYSA-N -1 1 485.499 3.991 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C ZINC000009068014 522423915 /nfs/dbraw/zinc/42/39/15/522423915.db2.gz MWMIJXVTEVFZLM-QGZVFWFLSA-N -1 1 468.487 3.931 50 30 JHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009357336 525220836 /nfs/dbraw/zinc/22/08/36/525220836.db2.gz YPTXIRBWNLMZCC-OAQYLSRUSA-N -1 1 498.944 3.779 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)s1 ZINC000009471288 526355195 /nfs/dbraw/zinc/35/51/95/526355195.db2.gz LVUTWVIISSWVEN-GOSISDBHSA-N -1 1 453.451 3.540 50 30 JHEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009370457 527584029 /nfs/dbraw/zinc/58/40/29/527584029.db2.gz MAQQKBUAOFOUJP-SFHVURJKSA-N -1 1 489.278 3.800 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004125954 554475743 /nfs/dbraw/zinc/47/57/43/554475743.db2.gz IUROIAIJXDWNPM-LJQANCHMSA-N -1 1 467.503 3.655 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008779361 554676602 /nfs/dbraw/zinc/67/66/02/554676602.db2.gz LCOSCQYPNXKLRP-QGZVFWFLSA-N -1 1 479.470 3.929 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000008845738 554743665 /nfs/dbraw/zinc/74/36/65/554743665.db2.gz KLKGKOPMLNQKLF-JEOXALJRSA-N -1 1 478.486 3.861 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009370875 555133189 /nfs/dbraw/zinc/13/31/89/555133189.db2.gz COQBDHNBMLLBDU-FQEVSTJZSA-N -1 1 468.918 3.770 50 30 JHEAMM C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2[O-])c2ccccc2S1(=O)=O ZINC000013893105 555640937 /nfs/dbraw/zinc/64/09/37/555640937.db2.gz IUXYDJGNQJJTOH-UHFFFAOYSA-N -1 1 460.511 3.564 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)[C@@H](NC(=O)c3cccs3)C(C)C)n2)n[n-]c1=S ZINC000023099689 556008090 /nfs/dbraw/zinc/00/80/90/556008090.db2.gz YBRBNAAEWVWBPS-HNNXBMFYSA-N -1 1 462.626 3.629 50 30 JHEAMM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000015934781 556071993 /nfs/dbraw/zinc/07/19/93/556071993.db2.gz LQLVDWVSBHPAJZ-ODXCJYRJSA-N -1 1 463.515 3.961 50 30 JHEAMM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000015934781 556071998 /nfs/dbraw/zinc/07/19/98/556071998.db2.gz LQLVDWVSBHPAJZ-ODXCJYRJSA-N -1 1 463.515 3.961 50 30 JHEAMM C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)cc1OC ZINC000086057001 569716994 /nfs/dbraw/zinc/71/69/94/569716994.db2.gz OPWGTDQDZSFRAQ-SFHVURJKSA-N -1 1 461.543 3.865 50 30 JHEAMM C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc1OC ZINC000086057628 569717465 /nfs/dbraw/zinc/71/74/65/569717465.db2.gz PQAWFDFVVPRGQD-INIZCTEOSA-N -1 1 465.506 3.696 50 30 JHEAMM Cc1ccc([N+](=O)[O-])cc1NC(=O)C([O-])=CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000100721599 569767635 /nfs/dbraw/zinc/76/76/35/569767635.db2.gz CWDFKAFCGXUUAU-UHFFFAOYSA-N -1 1 497.463 3.902 50 30 JHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[n-]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000100951239 569777718 /nfs/dbraw/zinc/77/77/18/569777718.db2.gz KSHIHTXYMWKRQX-KRWDZBQOSA-N -1 1 455.536 3.619 50 30 JHEAMM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000101078152 569781646 /nfs/dbraw/zinc/78/16/46/569781646.db2.gz NADTWEFFTYQYFR-SZCKPBGQSA-N -1 1 495.447 3.784 50 30 JHEAMM COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc(Br)c1[O-] ZINC000101349542 569794008 /nfs/dbraw/zinc/79/40/08/569794008.db2.gz YNTKVNUCGRPZJW-UHFFFAOYSA-N -1 1 466.291 3.935 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c1=O ZINC000101766472 569804863 /nfs/dbraw/zinc/80/48/63/569804863.db2.gz GXFCVXLDMDYHAD-LJQANCHMSA-N -1 1 451.504 3.500 50 30 JHEAMM CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCCCC)C(F)(F)F ZINC000102055321 569809225 /nfs/dbraw/zinc/80/92/25/569809225.db2.gz FZNFQTNFDIJLBI-GFCCVEGCSA-N -1 1 466.316 3.927 50 30 JHEAMM COC(=O)c1cccc(C#Cc2cccc([N-]S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)c2)c1 ZINC000012631424 195063858 /nfs/dbraw/zinc/06/38/58/195063858.db2.gz ZMNYWLFSMGVEQY-UHFFFAOYSA-N -1 1 488.565 3.973 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C ZINC000102715726 130262077 /nfs/dbraw/zinc/26/20/77/130262077.db2.gz GPNZDPCHFQLSND-GROYHEBESA-N -1 1 468.487 3.774 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102729920 130273922 /nfs/dbraw/zinc/27/39/22/130273922.db2.gz SOESZWLVGJEDKS-UYTDBDHRSA-N -1 1 456.451 3.905 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102732267 130275986 /nfs/dbraw/zinc/27/59/86/130275986.db2.gz NJRRWIXSVYTCFN-NHFXJNLRSA-N -1 1 465.418 3.535 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102798706 130307126 /nfs/dbraw/zinc/30/71/26/130307126.db2.gz VBEBNPRJNHHUQM-UYTDBDHRSA-N -1 1 483.458 3.674 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102798870 130307394 /nfs/dbraw/zinc/30/73/94/130307394.db2.gz HVJMRCFDTRNUGG-GHNGSUTGSA-N -1 1 498.513 3.865 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102896095 130377966 /nfs/dbraw/zinc/37/79/66/130377966.db2.gz IBKXYBPBKDAHAV-NHFXJNLRSA-N -1 1 468.918 3.614 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)n[n-]c1=S ZINC000023111455 519193966 /nfs/dbraw/zinc/19/39/66/519193966.db2.gz DUMYACSLBFXUPM-INIZCTEOSA-N -1 1 480.619 3.654 50 30 JHEAMM CCOc1cc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009312740 520775479 /nfs/dbraw/zinc/77/54/79/520775479.db2.gz IDYNJJQQVJXZNH-OAQYLSRUSA-N -1 1 450.447 3.879 50 30 JHEAMM CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000009312740 520775485 /nfs/dbraw/zinc/77/54/85/520775485.db2.gz IDYNJJQQVJXZNH-OAQYLSRUSA-N -1 1 450.447 3.879 50 30 JHEAMM Cc1c(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)[nH]c2c1C(=O)[N-]C(=O)C2 ZINC000009594956 525552276 /nfs/dbraw/zinc/55/22/76/525552276.db2.gz LKOYYEKQZJZWIB-ZZXKWVIFSA-N -1 1 484.262 3.962 50 30 JHEAMM Cc1cc(=O)[n-]c(NN=C2c3cc(Br)ccc3N(Cc3ccccc3Cl)C2=O)n1 ZINC000020615731 526119198 /nfs/dbraw/zinc/11/91/98/526119198.db2.gz KKCDXKNKYGRLJC-XIEYBQDHSA-N -1 1 472.730 3.857 50 30 JHEAMM [O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1n[nH]c2c1CCC2 ZINC000009308786 526323183 /nfs/dbraw/zinc/32/31/83/526323183.db2.gz FBXATQIIEDTAIG-NGYBGAFCSA-N -1 1 484.177 3.932 50 30 JHEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)[N-]C1=S ZINC000000681140 553753551 /nfs/dbraw/zinc/75/35/51/553753551.db2.gz RYDULLIAYDAMPO-LICLKQGHSA-N -1 1 491.354 3.511 50 30 JHEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008426295 554581379 /nfs/dbraw/zinc/58/13/79/554581379.db2.gz GTFQJDBSGZCHIW-JOCHJYFZSA-N -1 1 451.475 3.947 50 30 JHEAMM O=c1[n-]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 ZINC000019848726 555510591 /nfs/dbraw/zinc/51/05/91/555510591.db2.gz NZBKCDSURFLEBY-UHFFFAOYSA-N -1 1 472.320 3.857 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000020101756 555634379 /nfs/dbraw/zinc/63/43/79/555634379.db2.gz ZYJFSCKCVGTUBL-FQEVSTJZSA-N -1 1 459.882 3.800 50 30 JHEAMM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000032095765 556415669 /nfs/dbraw/zinc/41/56/69/556415669.db2.gz ALMAPBNTAWPSNF-RUZDIDTESA-N -1 1 467.529 3.961 50 30 JHEAMM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000085604003 569711073 /nfs/dbraw/zinc/71/10/73/569711073.db2.gz XIVOBOJQPNEUSC-UXHICEINSA-N -1 1 497.566 3.917 50 30 in-vitro,metabolite JHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102493020 130147703 /nfs/dbraw/zinc/14/77/03/130147703.db2.gz NXCXBKANBUNLKU-IBOXJLQUSA-N -1 1 452.404 3.586 50 30 JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102561297 130209456 /nfs/dbraw/zinc/20/94/56/130209456.db2.gz NNIGQULYTPANTM-JBCNATCCSA-N -1 1 450.447 3.722 50 30 JHEAMM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102681879 130236296 /nfs/dbraw/zinc/23/62/96/130236296.db2.gz XNQFYEOFVCUMCJ-UHABRVIFSA-N -1 1 463.515 3.805 50 30 JHEAMM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000102681879 130236303 /nfs/dbraw/zinc/23/63/03/130236303.db2.gz XNQFYEOFVCUMCJ-UHABRVIFSA-N -1 1 463.515 3.805 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102806181 130313447 /nfs/dbraw/zinc/31/34/47/130313447.db2.gz GLQOXZCCZFYRKN-GHNGSUTGSA-N -1 1 494.525 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102806181 130313453 /nfs/dbraw/zinc/31/34/53/130313453.db2.gz GLQOXZCCZFYRKN-GHNGSUTGSA-N -1 1 494.525 3.882 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102884598 130365689 /nfs/dbraw/zinc/36/56/89/130365689.db2.gz QJCOCSNBMVTLPN-YWJBVVMDSA-N -1 1 475.251 3.679 50 30 JHEAMM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCc3ccccc3)c(=O)c2c1 ZINC000004654432 518818596 /nfs/dbraw/zinc/81/85/96/518818596.db2.gz GXTHLFXCWFAGEB-UHFFFAOYSA-N -1 1 487.581 3.882 50 30 JHEAMM C=CCN1C(=O)C(=Cc2cc(I)c(OCC)c(OCC)c2)C(=O)[N-]C1=S ZINC000016688382 518831909 /nfs/dbraw/zinc/83/19/09/518831909.db2.gz WYHPWVUVZPPQDQ-WQLSENKSSA-N -1 1 486.331 3.742 50 30 JHEAMM C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)c2)C1 ZINC000021710493 518919520 /nfs/dbraw/zinc/91/95/20/518919520.db2.gz DTMOCDXCPIIZHH-OAQYLSRUSA-N -1 1 469.607 3.765 50 30 JHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143641 519080998 /nfs/dbraw/zinc/08/09/98/519080998.db2.gz MFRLDTRICWQJAD-KRWDZBQOSA-N -1 1 455.536 3.638 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)nc1C ZINC000016806139 522423048 /nfs/dbraw/zinc/42/30/48/522423048.db2.gz BLMIKROQKWMVOU-HXPMCKFVSA-N -1 1 491.525 3.739 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009185627 522917841 /nfs/dbraw/zinc/91/78/41/522917841.db2.gz ZMBLHBFOVXSCRR-GOSISDBHSA-N -1 1 456.476 3.853 50 30 JHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000009380606 526271378 /nfs/dbraw/zinc/27/13/78/526271378.db2.gz HRMCCDOHMFLPNH-INIZCTEOSA-N -1 1 452.404 3.742 50 30 JHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009374020 526271905 /nfs/dbraw/zinc/27/19/05/526271905.db2.gz UKDLVQLNFGFSJV-MRXNPFEDSA-N -1 1 452.404 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COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000001454587 553974437 /nfs/dbraw/zinc/97/44/37/553974437.db2.gz ZVXAQJZNHCCMSW-NRFANRHFSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000001454587 553974439 /nfs/dbraw/zinc/97/44/39/553974439.db2.gz ZVXAQJZNHCCMSW-NRFANRHFSA-N -1 1 450.447 3.792 50 30 JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006143923 554509546 /nfs/dbraw/zinc/50/95/46/554509546.db2.gz SDJGNLLZGLSJPJ-SFHVURJKSA-N -1 1 466.475 3.936 50 30 JHEAMM C=CCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000013352862 555381269 /nfs/dbraw/zinc/38/12/69/555381269.db2.gz PSWSDSYOWWQKJF-UHFFFAOYSA-N -1 1 483.634 3.939 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013552248 555492483 /nfs/dbraw/zinc/49/24/83/555492483.db2.gz OCLPGSSEYUZQOT-OAQYLSRUSA-N -1 1 480.473 3.800 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013552248 555492484 /nfs/dbraw/zinc/49/24/84/555492484.db2.gz OCLPGSSEYUZQOT-OAQYLSRUSA-N -1 1 480.473 3.800 50 30 JHEAMM COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC ZINC000013692765 555587415 /nfs/dbraw/zinc/58/74/15/555587415.db2.gz ZZNHYMAHNDSRAD-SFHVURJKSA-N -1 1 455.467 3.786 50 30 JHEAMM CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020310419 555768722 /nfs/dbraw/zinc/76/87/22/555768722.db2.gz ZCWFQIIRQMEYMP-RUZDIDTESA-N -1 1 494.588 3.790 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)n2)n[n-]c1=S ZINC000023041932 556001422 /nfs/dbraw/zinc/00/14/22/556001422.db2.gz NGQFMVFCTIKEBR-CQSZACIVSA-N -1 1 454.581 3.704 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000017123067 556219922 /nfs/dbraw/zinc/21/99/22/556219922.db2.gz WVRKLZILKHDYAM-MRXNPFEDSA-N -1 1 483.458 3.831 50 30 JHEAMM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000017180750 556234790 /nfs/dbraw/zinc/23/47/90/556234790.db2.gz AKWUFBVUHABAKM-IBGZPJMESA-N -1 1 451.504 3.955 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1OC ZINC000017180750 556234796 /nfs/dbraw/zinc/23/47/96/556234796.db2.gz AKWUFBVUHABAKM-IBGZPJMESA-N -1 1 451.504 3.955 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4OCC)C3)n2)n[n-]c1=S ZINC000026042985 556240326 /nfs/dbraw/zinc/24/03/26/556240326.db2.gz UUIJBKHYYMEWBV-CQSZACIVSA-N -1 1 484.607 3.564 50 30 JHEAMM C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc1OC ZINC000086057742 569717477 /nfs/dbraw/zinc/71/74/77/569717477.db2.gz BDYCQCFQVCMXEE-KRWDZBQOSA-N -1 1 465.506 3.696 50 30 JHEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000101287201 569789315 /nfs/dbraw/zinc/78/93/15/569789315.db2.gz CTLHDSITRCJXDH-MOBKVPTQSA-N -1 1 474.469 3.961 50 30 JHEAMM 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C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)[N-]C1=S ZINC000008439103 554590486 /nfs/dbraw/zinc/59/04/86/554590486.db2.gz MEBKNSPFMBLCLE-MHWRWJLKSA-N -1 1 487.375 3.849 50 30 JHEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857445 554753811 /nfs/dbraw/zinc/75/38/11/554753811.db2.gz SWUGBSXLTYZFFF-JOCHJYFZSA-N -1 1 467.474 3.647 50 30 JHEAMM CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309340 555765979 /nfs/dbraw/zinc/76/59/79/555765979.db2.gz SBUHOMMDGJAFPB-NRFANRHFSA-N -1 1 461.474 3.594 50 30 JHEAMM C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc1OC ZINC000086057744 569717417 /nfs/dbraw/zinc/71/74/17/569717417.db2.gz BDYCQCFQVCMXEE-QGZVFWFLSA-N -1 1 465.506 3.696 50 30 JHEAMM C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc1OC ZINC000086057630 569717453 /nfs/dbraw/zinc/71/74/53/569717453.db2.gz PQAWFDFVVPRGQD-MRXNPFEDSA-N -1 1 465.506 3.696 50 30 JHEAMM C=CCn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101494936 569800020 /nfs/dbraw/zinc/80/00/20/569800020.db2.gz CFGOXICWZDQQFH-HXUWFJFHSA-N -1 1 495.557 3.812 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000102929195 569827719 /nfs/dbraw/zinc/82/77/19/569827719.db2.gz IBANAFMOZPJDRT-GHNGSUTGSA-N -1 1 479.514 3.576 50 30 JHEAMM C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)[O-] ZINC000253500104 570101203 /nfs/dbraw/zinc/10/12/03/570101203.db2.gz WJZAIXAIFJQAJF-NWUXCKBGSA-N -1 1 479.664 3.511 50 30 biogenic JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C ZINC000102692682 130239653 /nfs/dbraw/zinc/23/96/53/130239653.db2.gz KQNZKOMMSHUCMO-GHNGSUTGSA-N -1 1 480.498 3.579 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C ZINC000102698175 130244518 /nfs/dbraw/zinc/24/45/18/130244518.db2.gz MJPFOUQOPCVWMO-GROYHEBESA-N -1 1 468.487 3.774 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707733 130254484 /nfs/dbraw/zinc/25/44/84/130254484.db2.gz JAFDKYHKSHPGOJ-WOOAAIBNSA-N -1 1 494.525 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707733 130254486 /nfs/dbraw/zinc/25/44/86/130254486.db2.gz JAFDKYHKSHPGOJ-WOOAAIBNSA-N -1 1 494.525 3.882 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102725202 130269889 /nfs/dbraw/zinc/26/98/89/130269889.db2.gz GPHBYMJLLKCRRO-MRJHHRETSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102725202 130269892 /nfs/dbraw/zinc/26/98/92/130269892.db2.gz GPHBYMJLLKCRRO-MRJHHRETSA-N -1 1 450.447 3.635 50 30 JHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143642 519080487 /nfs/dbraw/zinc/08/04/87/519080487.db2.gz MFRLDTRICWQJAD-QGZVFWFLSA-N -1 1 455.536 3.638 50 30 JHEAMM CCCCCCCc1c([O-])nc(SCCN2CCOCC2)n(C(=O)c2ccccc2)c1=O ZINC000033354079 520070610 /nfs/dbraw/zinc/07/06/10/520070610.db2.gz DIHLNRNECQECRV-UHFFFAOYSA-N -1 1 459.612 3.575 50 30 JHEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000009763427 521987360 /nfs/dbraw/zinc/98/73/60/521987360.db2.gz CVNBWBCVICWHIT-OYCFWJGQSA-N -1 1 482.345 3.977 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102729091 536884178 /nfs/dbraw/zinc/88/41/78/536884178.db2.gz KZQJJXHZMZDCKG-NHFXJNLRSA-N -1 1 468.437 3.774 50 30 JHEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[N-]C1=S ZINC000000635649 553721037 /nfs/dbraw/zinc/72/10/37/553721037.db2.gz FEQRDHALABULQG-GZTJUZNOSA-N -1 1 450.589 3.719 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000008836161 554735860 /nfs/dbraw/zinc/73/58/60/554735860.db2.gz LLQVNEQJYLAOAB-GOSISDBHSA-N -1 1 498.513 3.940 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008982222 554847288 /nfs/dbraw/zinc/84/72/88/554847288.db2.gz FXMNDEVNVPODCC-FQEVSTJZSA-N -1 1 486.908 3.909 50 30 JHEAMM Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000020310463 555768765 /nfs/dbraw/zinc/76/87/65/555768765.db2.gz JCZXIECGWQOFJA-XMMPIXPASA-N -1 1 464.562 3.735 50 30 JHEAMM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H](O)CO ZINC000062592204 569612620 /nfs/dbraw/zinc/61/26/20/569612620.db2.gz BVJSKAUUFXBDOB-NHCUHLMSSA-N -1 1 484.567 3.859 50 30 in-vitro JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 ZINC000102488824 130142642 /nfs/dbraw/zinc/14/26/42/130142642.db2.gz IUQBENFEOBZCSN-GROYHEBESA-N -1 1 468.487 3.856 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102501182 130154955 /nfs/dbraw/zinc/15/49/55/130154955.db2.gz QVJWLNCOQWYLPH-NHFXJNLRSA-N -1 1 486.908 3.753 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000102721622 130267088 /nfs/dbraw/zinc/26/70/88/130267088.db2.gz FMHUPKYXYFJRKC-YDJIHCHBSA-N -1 1 465.418 3.535 50 30 JHEAMM C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000021710505 518919644 /nfs/dbraw/zinc/91/96/44/518919644.db2.gz UQOXQFCACRUVNW-HXUWFJFHSA-N -1 1 483.634 3.939 50 30 JHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000009242673 522164755 /nfs/dbraw/zinc/16/47/55/522164755.db2.gz PBCWFIIRFHIKDS-MPBGBICISA-N -1 1 491.525 3.739 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005357258 523572666 /nfs/dbraw/zinc/57/26/66/523572666.db2.gz IPYGCFFEEPLIJV-KRWDZBQOSA-N -1 1 452.448 3.546 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000009328665 525785780 /nfs/dbraw/zinc/78/57/80/525785780.db2.gz NOQALQMCFYIDOG-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000009328665 525785787 /nfs/dbraw/zinc/78/57/87/525785787.db2.gz NOQALQMCFYIDOG-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM O=C([O-])c1cccc(NN=Cc2cc(Br)cc(I)c2O)c1 ZINC000008453988 554599339 /nfs/dbraw/zinc/59/93/39/554599339.db2.gz WTFIHIJPXZEURA-REZTVBANSA-N -1 1 461.053 3.904 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000008739801 554641530 /nfs/dbraw/zinc/64/15/30/554641530.db2.gz BHKUPZJHWZEGSQ-FQEVSTJZSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000008739801 554641531 /nfs/dbraw/zinc/64/15/31/554641531.db2.gz BHKUPZJHWZEGSQ-FQEVSTJZSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000008845731 554743757 /nfs/dbraw/zinc/74/37/57/554743757.db2.gz LRUNUBCBFPXORM-YUNKPMOVSA-N -1 1 463.515 3.961 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000008845731 554743761 /nfs/dbraw/zinc/74/37/61/554743761.db2.gz LRUNUBCBFPXORM-YUNKPMOVSA-N -1 1 463.515 3.961 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000013550480 555491555 /nfs/dbraw/zinc/49/15/55/555491555.db2.gz XDHBFSYRDJKCHR-HXUWFJFHSA-N -1 1 465.418 3.691 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1 ZINC000013691961 555586447 /nfs/dbraw/zinc/58/64/47/555586447.db2.gz LSEJZTNOZXDBLJ-IBGZPJMESA-N -1 1 451.504 3.955 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1 ZINC000013691961 555586450 /nfs/dbraw/zinc/58/64/50/555586450.db2.gz LSEJZTNOZXDBLJ-IBGZPJMESA-N -1 1 451.504 3.955 50 30 JHEAMM Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000020309330 555765934 /nfs/dbraw/zinc/76/59/34/555765934.db2.gz YNVIEBDWRAETCV-JOCHJYFZSA-N -1 1 470.953 3.655 50 30 JHEAMM C=CCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020310680 555769580 /nfs/dbraw/zinc/76/95/80/555769580.db2.gz IVWPSVSTIIFDGP-VWLOTQADSA-N -1 1 492.572 3.566 50 30 JHEAMM N#Cc1ccc(CN2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1 ZINC000023957046 556106131 /nfs/dbraw/zinc/10/61/31/556106131.db2.gz QCTZYYDVSJITTN-UHFFFAOYSA-N -1 1 496.539 3.595 50 30 JHEAMM C=CCNC(=O)c1cccnc1Oc1cccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000065059863 569655016 /nfs/dbraw/zinc/65/50/16/569655016.db2.gz IJFUGPIQLXMBKL-UHFFFAOYSA-N -1 1 469.519 3.608 50 30 JHEAMM Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000065319103 569673804 /nfs/dbraw/zinc/67/38/04/569673804.db2.gz DDHNEFXUJJNAAO-UHFFFAOYSA-N -1 1 465.535 3.734 50 30 JHEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 ZINC000101288172 569789636 /nfs/dbraw/zinc/78/96/36/569789636.db2.gz OAADYKOMHPVYLH-WOOAAIBNSA-N -1 1 491.525 3.824 50 30 JHEAMM CCCCc1c(C)nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(OC)cc3)nn2c1=O ZINC000101878740 569806893 /nfs/dbraw/zinc/80/68/93/569806893.db2.gz ZJJBMENOOHGKPB-UHFFFAOYSA-N -1 1 470.533 3.796 50 30 JHEAMM Nc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O ZINC000004650369 194393579 /nfs/dbraw/zinc/39/35/79/194393579.db2.gz CFEOCXQAWMLBIV-LJQANCHMSA-N -1 1 462.465 3.736 50 30 JHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102495538 130149786 /nfs/dbraw/zinc/14/97/86/130149786.db2.gz YPJLFXJZYHBSQG-HOGKFDNTSA-N -1 1 453.491 3.771 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707729 130254489 /nfs/dbraw/zinc/25/44/89/130254489.db2.gz JAFDKYHKSHPGOJ-LFVOPCPISA-N -1 1 494.525 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707729 130254491 /nfs/dbraw/zinc/25/44/91/130254491.db2.gz JAFDKYHKSHPGOJ-LFVOPCPISA-N -1 1 494.525 3.882 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102716330 130262415 /nfs/dbraw/zinc/26/24/15/130262415.db2.gz ZOAGPPGZLRNKPI-GROYHEBESA-N -1 1 468.487 3.774 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102864654 130336417 /nfs/dbraw/zinc/33/64/17/130336417.db2.gz AKTUMRZWAOZVFZ-FDCFBWIESA-N -1 1 489.278 3.987 50 30 JHEAMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000015012487 519126009 /nfs/dbraw/zinc/12/60/09/519126009.db2.gz DYNWVEMNMYMQCS-BOPFTXTBSA-N -1 1 452.488 3.559 50 30 JHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000012468615 520881236 /nfs/dbraw/zinc/88/12/36/520881236.db2.gz LXSNVSUZSLWFCC-NRFANRHFSA-N -1 1 462.458 3.951 50 30 JHEAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3c(c1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143599 521783324 /nfs/dbraw/zinc/78/33/24/521783324.db2.gz LGUMXPIHUVZDCP-AWEZNQCLSA-N -1 1 470.507 3.719 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102864652 536884755 /nfs/dbraw/zinc/88/47/55/536884755.db2.gz AKTUMRZWAOZVFZ-PJCCXHTNSA-N -1 1 489.278 3.987 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001450478 553973614 /nfs/dbraw/zinc/97/36/14/553973614.db2.gz JYXDMKHGQABIDW-FQEVSTJZSA-N -1 1 468.437 3.931 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000008779324 554676616 /nfs/dbraw/zinc/67/66/16/554676616.db2.gz PTICLGKVMKJYIW-QGZVFWFLSA-N -1 1 498.513 3.940 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008919374 554815991 /nfs/dbraw/zinc/81/59/91/554815991.db2.gz FXMNDEVNVPODCC-HXUWFJFHSA-N -1 1 486.908 3.909 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009370874 555133225 /nfs/dbraw/zinc/13/32/25/555133225.db2.gz COQBDHNBMLLBDU-HXUWFJFHSA-N -1 1 468.918 3.770 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000013569598 555507974 /nfs/dbraw/zinc/50/79/74/555507974.db2.gz RBRWBIHCSPENDM-GOSISDBHSA-N -1 1 498.513 3.940 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)CCCNC(=O)c3ccc(F)cc3F)n2)n[n-]c1=S ZINC000023041931 556001455 /nfs/dbraw/zinc/00/14/55/556001455.db2.gz HABQYWKDXOKDPA-UHFFFAOYSA-N -1 1 478.550 3.601 50 30 JHEAMM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000015934782 556072161 /nfs/dbraw/zinc/07/21/61/556072161.db2.gz LQLVDWVSBHPAJZ-MPBGBICISA-N -1 1 463.515 3.961 50 30 JHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000015934782 556072166 /nfs/dbraw/zinc/07/21/66/556072166.db2.gz LQLVDWVSBHPAJZ-MPBGBICISA-N -1 1 463.515 3.961 50 30 JHEAMM N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)[n-]2)c1 ZINC000071765045 569697350 /nfs/dbraw/zinc/69/73/50/569697350.db2.gz LXWKGDWAWOLUKL-UHFFFAOYSA-N -1 1 495.369 3.924 50 30 JHEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 ZINC000101288168 569789740 /nfs/dbraw/zinc/78/97/40/569789740.db2.gz OAADYKOMHPVYLH-LFVOPCPISA-N -1 1 491.525 3.824 50 30 JHEAMM CCOc1cc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102856965 569824577 /nfs/dbraw/zinc/82/45/77/569824577.db2.gz UDCUDRJTTUQYGQ-JBCNATCCSA-N -1 1 450.447 3.722 50 30 JHEAMM CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000102856965 569824578 /nfs/dbraw/zinc/82/45/78/569824578.db2.gz UDCUDRJTTUQYGQ-JBCNATCCSA-N -1 1 450.447 3.722 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102928517 569827272 /nfs/dbraw/zinc/82/72/72/569827272.db2.gz YFHGJVGOOAGOSD-UYTDBDHRSA-N -1 1 483.458 3.756 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000102929536 569827896 /nfs/dbraw/zinc/82/78/96/569827896.db2.gz WOLYQVHFSQXHKZ-LFVOPCPISA-N -1 1 493.541 3.967 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000104184627 569842614 /nfs/dbraw/zinc/84/26/14/569842614.db2.gz MCXRJJGPTSGPAN-SELCWUDQSA-N -1 1 479.514 3.576 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000104184627 569842615 /nfs/dbraw/zinc/84/26/15/569842615.db2.gz MCXRJJGPTSGPAN-SELCWUDQSA-N -1 1 479.514 3.576 50 30 JHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102589933 130218319 /nfs/dbraw/zinc/21/83/19/130218319.db2.gz KRTVUFKRIXTDLJ-RTDSZZKTSA-N -1 1 491.525 3.583 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000102607282 130222548 /nfs/dbraw/zinc/22/25/48/130222548.db2.gz OKRPRDRIDSOVPM-ZHHPLPSFSA-N -1 1 458.470 3.986 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)s1 ZINC000102669945 130235091 /nfs/dbraw/zinc/23/50/91/130235091.db2.gz MYKJNCJMGIGVHP-MPQPQKAGSA-N -1 1 451.479 3.935 50 30 JHEAMM COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102729088 130273509 /nfs/dbraw/zinc/27/35/09/130273509.db2.gz KZQJJXHZMZDCKG-YDJIHCHBSA-N -1 1 468.437 3.774 50 30 JHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000102876700 130349387 /nfs/dbraw/zinc/34/93/87/130349387.db2.gz JYJGCWSOTFTBBE-YDJIHCHBSA-N -1 1 459.882 3.644 50 30 JHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000016750940 522167051 /nfs/dbraw/zinc/16/70/51/522167051.db2.gz GEMMJIANAHHFLN-OAHLLOKOSA-N -1 1 455.517 3.786 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000004326298 523566397 /nfs/dbraw/zinc/56/63/97/523566397.db2.gz QBWPSXXVRKYFHE-JOCHJYFZSA-N -1 1 480.473 3.800 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000004326298 523566408 /nfs/dbraw/zinc/56/64/08/523566408.db2.gz QBWPSXXVRKYFHE-JOCHJYFZSA-N -1 1 480.473 3.800 50 30 JHEAMM O=C([O-])CC1S/C(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)NC1=O ZINC000033499082 527637220 /nfs/dbraw/zinc/63/72/20/527637220.db2.gz LVDKRBBHEQIRSR-XUMUCCENSA-N -1 1 452.319 3.969 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102512104 536569190 /nfs/dbraw/zinc/56/91/90/536569190.db2.gz CKMXVZQGPBQXRY-GHNGSUTGSA-N -1 1 451.460 3.995 50 30 JHEAMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1 ZINC000000537805 553711036 /nfs/dbraw/zinc/71/10/36/553711036.db2.gz ZNNLBTZKUZBEKO-UHFFFAOYSA-N -1 1 494.013 3.846 50 30 biogenic,fda JHEAMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1 ZINC000000537805 553711038 /nfs/dbraw/zinc/71/10/38/553711038.db2.gz ZNNLBTZKUZBEKO-UHFFFAOYSA-N -1 1 494.013 3.846 50 30 biogenic,fda JHEAMM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001220722 553934126 /nfs/dbraw/zinc/93/41/26/553934126.db2.gz GEQUFOBRECNLLC-OAQYLSRUSA-N -1 1 466.490 3.564 50 30 JHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001220722 553934129 /nfs/dbraw/zinc/93/41/29/553934129.db2.gz GEQUFOBRECNLLC-OAQYLSRUSA-N -1 1 466.490 3.564 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000001454588 553974455 /nfs/dbraw/zinc/97/44/55/553974455.db2.gz ZVXAQJZNHCCMSW-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000001454588 553974457 /nfs/dbraw/zinc/97/44/57/553974457.db2.gz ZVXAQJZNHCCMSW-OAQYLSRUSA-N -1 1 450.447 3.792 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000008836160 554735910 /nfs/dbraw/zinc/73/59/10/554735910.db2.gz LLQVNEQJYLAOAB-SFHVURJKSA-N -1 1 498.513 3.940 50 30 JHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009354926 555119399 /nfs/dbraw/zinc/11/93/99/555119399.db2.gz FXNXSFLJXOVCIX-MRXNPFEDSA-N -1 1 483.458 3.912 50 30 JHEAMM C=CCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)c2)CC1 ZINC000013357129 555383724 /nfs/dbraw/zinc/38/37/24/555383724.db2.gz GVMFGTVKOSUWJE-UHFFFAOYSA-N -1 1 481.618 3.521 50 30 JHEAMM Oc1c(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c(Br)c1O ZINC000013477129 555403057 /nfs/dbraw/zinc/40/30/57/555403057.db2.gz GHCYCIQMDHDLPU-KPSZGOFPSA-N -1 1 478.104 3.888 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000013571606 555509940 /nfs/dbraw/zinc/50/99/40/555509940.db2.gz WZLPMYFBNASBOM-IBGZPJMESA-N -1 1 454.435 3.693 50 30 JHEAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCCOc3ccc(C#N)cc3)c2)cc1 ZINC000014076300 555680173 /nfs/dbraw/zinc/68/01/73/555680173.db2.gz OYHHNGJAHGHBCM-UHFFFAOYSA-N -1 1 452.488 3.603 50 30 JHEAMM C=CCn1c(Cc2csc(NC(=O)c3ccc(OCC(F)(F)F)nc3)n2)n[n-]c1=S ZINC000023041935 556001365 /nfs/dbraw/zinc/00/13/65/556001365.db2.gz FGIAUHDWDJUDQD-UHFFFAOYSA-N -1 1 456.475 3.762 50 30 JHEAMM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000015934779 556072135 /nfs/dbraw/zinc/07/21/35/556072135.db2.gz LQLVDWVSBHPAJZ-YUNKPMOVSA-N -1 1 463.515 3.961 50 30 JHEAMM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000015934779 556072138 /nfs/dbraw/zinc/07/21/38/556072138.db2.gz LQLVDWVSBHPAJZ-YUNKPMOVSA-N -1 1 463.515 3.961 50 30 JHEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)NC1=O ZINC000012628395 556093079 /nfs/dbraw/zinc/09/30/79/556093079.db2.gz WFDLGVJDIVVPGI-QPCOYWRUSA-N -1 1 452.319 3.969 50 30 JHEAMM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1 ZINC000016996210 556199009 /nfs/dbraw/zinc/19/90/09/556199009.db2.gz KSMGMXALTHLQGN-NRFANRHFSA-N -1 1 466.490 3.564 50 30 JHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1 ZINC000016996210 556199010 /nfs/dbraw/zinc/19/90/10/556199010.db2.gz KSMGMXALTHLQGN-NRFANRHFSA-N -1 1 466.490 3.564 50 30 JHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000013127635 556344240 /nfs/dbraw/zinc/34/42/40/556344240.db2.gz SDYQMSMUAJSFDW-NRFANRHFSA-N -1 1 462.458 3.870 50 30 JHEAMM Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000065319099 569673802 /nfs/dbraw/zinc/67/38/02/569673802.db2.gz BAEGGAUXSGOXET-UHFFFAOYSA-N -1 1 465.535 3.734 50 30 JHEAMM CCCCc1c(C)nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)nn2c1=O ZINC000101878732 569806913 /nfs/dbraw/zinc/80/69/13/569806913.db2.gz QLTCBTDTJFXNST-UHFFFAOYSA-N -1 1 458.497 3.926 50 30 JHEAMM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102869460 569825840 /nfs/dbraw/zinc/82/58/40/569825840.db2.gz DCWQRHCFQTXJJK-HOGKFDNTSA-N -1 1 464.474 3.944 50 30 JHEAMM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102869460 569825841 /nfs/dbraw/zinc/82/58/41/569825841.db2.gz DCWQRHCFQTXJJK-HOGKFDNTSA-N -1 1 464.474 3.944 50 30 JHEAMM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102871518 569825904 /nfs/dbraw/zinc/82/59/04/569825904.db2.gz FNRMQRZTSAZAGT-MRJHHRETSA-N -1 1 464.474 3.944 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102583574 130216922 /nfs/dbraw/zinc/21/69/22/130216922.db2.gz VCNZSEQBWYONOF-GHNGSUTGSA-N -1 1 469.906 3.897 50 30 JHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000102651682 130232179 /nfs/dbraw/zinc/23/21/79/130232179.db2.gz KABATJIYPXRSGK-PLXCXRCESA-N -1 1 476.510 3.879 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102694247 130240422 /nfs/dbraw/zinc/24/04/22/130240422.db2.gz ISEXWFLEKFLIGO-JBCNATCCSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102694247 130240423 /nfs/dbraw/zinc/24/04/23/130240423.db2.gz ISEXWFLEKFLIGO-JBCNATCCSA-N -1 1 480.473 3.644 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102709721 130256189 /nfs/dbraw/zinc/25/61/89/130256189.db2.gz GODBWRWLMTXBMK-NHFXJNLRSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102709721 130256192 /nfs/dbraw/zinc/25/61/92/130256192.db2.gz GODBWRWLMTXBMK-NHFXJNLRSA-N -1 1 450.447 3.635 50 30 JHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102711902 130258199 /nfs/dbraw/zinc/25/81/99/130258199.db2.gz SNPWOPJCOQCLHP-MRJHHRETSA-N -1 1 462.458 3.713 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102716328 130262530 /nfs/dbraw/zinc/26/25/30/130262530.db2.gz ZOAGPPGZLRNKPI-HVESIFNPSA-N -1 1 468.487 3.774 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102718984 130265027 /nfs/dbraw/zinc/26/50/27/130265027.db2.gz MBJHNYACYHXXIB-MRJHHRETSA-N -1 1 450.447 3.635 50 30 JHEAMM 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COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N=NC(C#N)=C([O-])c1ccccc1 ZINC000003083086 194224506 /nfs/dbraw/zinc/22/45/06/194224506.db2.gz IPLFWVOFBNKJTJ-FYJGNVAPSA-N -1 1 465.578 3.613 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102715728 130262023 /nfs/dbraw/zinc/26/20/23/130262023.db2.gz GPNZDPCHFQLSND-HVESIFNPSA-N -1 1 468.487 3.774 50 30 JHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC ZINC000102733491 130277498 /nfs/dbraw/zinc/27/74/98/130277498.db2.gz ZMOQVQUJQMZERD-MRJHHRETSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC ZINC000102733491 130277500 /nfs/dbraw/zinc/27/75/00/130277500.db2.gz ZMOQVQUJQMZERD-MRJHHRETSA-N -1 1 450.447 3.635 50 30 JHEAMM COc1cccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C(C)C)s2)c1OC ZINC000102738523 130283492 /nfs/dbraw/zinc/28/34/92/130283492.db2.gz FLPDQWJJASAMEO-IBOXJLQUSA-N -1 1 455.492 3.898 50 30 JHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000102896094 130377893 /nfs/dbraw/zinc/37/78/93/130377893.db2.gz IBKXYBPBKDAHAV-YDJIHCHBSA-N -1 1 468.918 3.614 50 30 JHEAMM CCOc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000016688755 520645323 /nfs/dbraw/zinc/64/53/23/520645323.db2.gz CKUSWGXAQWROAZ-VCHYOVAHSA-N -1 1 461.277 3.574 50 30 JHEAMM COc1ccc(-c2nnc(COc3ccc([N-]S(=O)(=O)c4cccc(C#N)c4)cc3)o2)cc1 ZINC000033308213 523254227 /nfs/dbraw/zinc/25/42/27/523254227.db2.gz WOJUKOIOONSEJF-UHFFFAOYSA-N -1 1 462.487 3.997 50 30 JHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009373705 525387503 /nfs/dbraw/zinc/38/75/03/525387503.db2.gz YPTXIRBWNLMZCC-NRFANRHFSA-N -1 1 498.944 3.779 50 30 JHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1 ZINC000009471289 526354544 /nfs/dbraw/zinc/35/45/44/526354544.db2.gz LVUTWVIISSWVEN-SFHVURJKSA-N -1 1 453.451 3.540 50 30 JHEAMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2c2ccc(F)cc2)n1 ZINC000001481438 553977253 /nfs/dbraw/zinc/97/72/53/553977253.db2.gz WGIQOTPIIAQBLK-JOCHJYFZSA-N -1 1 495.532 3.562 50 30 JHEAMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008738433 554640085 /nfs/dbraw/zinc/64/00/85/554640085.db2.gz AKBIGYBDXLJRPG-HSZRJFAPSA-N -1 1 483.517 3.936 50 30 biogenic JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C ZINC000008862003 554759517 /nfs/dbraw/zinc/75/95/17/554759517.db2.gz JHBSQUCSLNXKPY-SFHVURJKSA-N -1 1 480.498 3.735 50 30 JHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013552251 555492480 /nfs/dbraw/zinc/49/24/80/555492480.db2.gz OCLPGSSEYUZQOT-NRFANRHFSA-N -1 1 480.473 3.800 50 30 JHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013552251 555492481 /nfs/dbraw/zinc/49/24/81/555492481.db2.gz OCLPGSSEYUZQOT-NRFANRHFSA-N -1 1 480.473 3.800 50 30 JHEAMM [O-]c1c(Br)cc(Br)cc1C=NNc1nn2cnnc2c2ccccc21 ZINC000013552645 555492804 /nfs/dbraw/zinc/49/28/04/555492804.db2.gz HLJIJLIPLQKAJZ-FBCYGCLPSA-N -1 1 462.105 3.954 50 30 JHEAMM O=c1[n-]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000019848627 555510216 /nfs/dbraw/zinc/51/02/16/555510216.db2.gz RJDRIEWERHSMQZ-UHFFFAOYSA-N -1 1 472.320 3.857 50 30 JHEAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)c2)c1 ZINC000010190367 555645390 /nfs/dbraw/zinc/64/53/90/555645390.db2.gz NZIARKSLWWPNBO-QGZVFWFLSA-N -1 1 463.515 3.852 50 30 JHEAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)c2)c1 ZINC000010190362 555645439 /nfs/dbraw/zinc/64/54/39/555645439.db2.gz NZIARKSLWWPNBO-KRWDZBQOSA-N -1 1 463.515 3.852 50 30 JHEAMM C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000011325431 555772546 /nfs/dbraw/zinc/77/25/46/555772546.db2.gz GPESRUNUVSDYEL-KRWDZBQOSA-N -1 1 493.541 3.926 50 30 JHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017287190 556251170 /nfs/dbraw/zinc/25/11/70/556251170.db2.gz KVXVORMCVGVFNB-KRWDZBQOSA-N -1 1 457.552 3.862 50 30 JHEAMM C#CCOc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221719 569739064 /nfs/dbraw/zinc/73/90/64/569739064.db2.gz WIINFEOEYFTJJP-MRXNPFEDSA-N -1 1 486.432 3.735 50 30 biogenic JHEAMM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000101078157 569781731 /nfs/dbraw/zinc/78/17/31/569781731.db2.gz NADTWEFFTYQYFR-KCDGJHONSA-N -1 1 495.447 3.784 50 30 JHEAMM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102869458 569825873 /nfs/dbraw/zinc/82/58/73/569825873.db2.gz DCWQRHCFQTXJJK-MOBKVPTQSA-N -1 1 464.474 3.944 50 30 JHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102869458 569825874 /nfs/dbraw/zinc/82/58/74/569825874.db2.gz DCWQRHCFQTXJJK-MOBKVPTQSA-N -1 1 464.474 3.944 50 30 JHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000102929196 569827524 /nfs/dbraw/zinc/82/75/24/569827524.db2.gz IBANAFMOZPJDRT-SELCWUDQSA-N -1 1 479.514 3.576 50 30 JHEAMM