smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1 ZINC000012403916 518424163 /nfs/dbraw/zinc/42/41/63/518424163.db2.gz PTOHTFOPOGNDDO-PLRJNAJWSA-N -1 0 437.912 4.857 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000012403911 520899375 /nfs/dbraw/zinc/89/93/75/520899375.db2.gz XNPUAWFIJGZNIE-ONUIUJJFSA-N -1 0 445.426 4.725 50 30 IJEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)n1 ZINC000012446222 524592262 /nfs/dbraw/zinc/59/22/62/524592262.db2.gz ZVZHEPKQSCAJQF-ZVHZXABRSA-N -1 0 432.505 4.504 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2Sc2ccccc2C#N)n1 ZINC000009244719 526427069 /nfs/dbraw/zinc/42/70/69/526427069.db2.gz KUARSDGDROPPOS-QGZVFWFLSA-N -1 0 433.514 4.508 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000000635177 555516732 /nfs/dbraw/zinc/51/67/32/555516732.db2.gz YUOONUZOOWRHAE-MRXNPFEDSA-N -1 0 446.315 4.936 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001464675 555700882 /nfs/dbraw/zinc/70/08/82/555700882.db2.gz UPYZPVYYEXEJBI-AWEZNQCLSA-N -1 0 436.276 4.529 50 30 IJEARM O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1)c1ccccc1Cl ZINC000002053066 555729608 /nfs/dbraw/zinc/72/96/08/555729608.db2.gz OLLVXJSIUBENQQ-SSDVNMTOSA-N -1 0 440.799 4.865 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1Cl ZINC000006460259 556089695 /nfs/dbraw/zinc/08/96/95/556089695.db2.gz IXMOYOSTHLZVSD-FQEVSTJZSA-N -1 0 445.874 4.702 50 30 IJEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1N=Nc1cc(C)ccc1C ZINC000013894070 556328259 /nfs/dbraw/zinc/32/82/59/556328259.db2.gz CVOOOSSBGVPHEF-CLCOLTQESA-N -1 0 434.481 4.526 50 30 IJEARM CCOc1cc(Br)cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c1O ZINC000015015936 556485094 /nfs/dbraw/zinc/48/50/94/556485094.db2.gz ORKBJZKPNYDWNG-KEBDBYFISA-N -1 0 433.331 4.665 50 30 IJEARM O=C([O-])c1ccccc1NC1=C(I)C(=O)C[C@H](c2ccccc2)C1 ZINC000033749724 556567370 /nfs/dbraw/zinc/56/73/70/556567370.db2.gz XNJIWPLUEHLKNY-CYBMUJFWSA-N -1 0 433.245 4.590 50 30 IJEARM COc1ccc(-n2c(-c3ccccc3)c(C#N)c([O-])c(-c3ccccc3[N+](=O)[O-])c2=O)cc1 ZINC000033673672 556620637 /nfs/dbraw/zinc/62/06/37/556620637.db2.gz VCBGPGHCQLJCRO-UHFFFAOYSA-N -1 0 439.427 4.666 50 30 IJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796051 557204784 /nfs/dbraw/zinc/20/47/84/557204784.db2.gz OSTIQCZHNXHCCC-GOSISDBHSA-N -1 0 436.445 4.664 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102495005 557335585 /nfs/dbraw/zinc/33/55/85/557335585.db2.gz FUDKYUROYRNCIQ-MRJHHRETSA-N -1 0 447.874 4.973 50 30 IJEARM CCCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)s1 ZINC000102622584 557360032 /nfs/dbraw/zinc/36/00/32/557360032.db2.gz PYOBVJKRFMISNQ-IBOXJLQUSA-N -1 0 441.534 4.650 50 30 IJEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102628520 557360284 /nfs/dbraw/zinc/36/02/84/557360284.db2.gz WBLHVGDVQJVGJI-ZHHPLPSFSA-N -1 0 447.462 4.859 50 30 IJEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102628512 557360393 /nfs/dbraw/zinc/36/03/93/557360393.db2.gz WBLHVGDVQJVGJI-AYWGPLOBSA-N -1 0 447.462 4.859 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102800192 557390167 /nfs/dbraw/zinc/39/01/67/557390167.db2.gz OZMXIBDQKZBSHF-NHFXJNLRSA-N -1 0 446.484 4.833 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000102878332 557407073 /nfs/dbraw/zinc/40/70/73/557407073.db2.gz ZHRNKKDBIKBEBO-SJNBJEQYSA-N -1 0 443.430 4.706 50 30 IJEARM Cc1cc(C)c(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)c(C)c1 ZINC000100512653 557412960 /nfs/dbraw/zinc/41/29/60/557412960.db2.gz WDWREBYNPWMIRY-RWEWTDSWSA-N -1 0 427.464 4.739 50 30 IJEARM COc1cccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009463017 562971478 /nfs/dbraw/zinc/97/14/78/562971478.db2.gz SPYJHOLPYDPFDZ-OAQYLSRUSA-N -1 0 430.416 4.521 50 30 IJEARM COc1ccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000015831970 568842092 /nfs/dbraw/zinc/84/20/92/568842092.db2.gz KYAFVKFPRVVBHF-UHFFFAOYSA-N -1 0 448.548 4.758 50 30 IJEARM Fc1cccc(Cl)c1COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000001918459 568922829 /nfs/dbraw/zinc/92/28/29/568922829.db2.gz CLVBBLVGBRDQCJ-LIMNOBDPSA-N -1 0 430.814 4.839 50 30 IJEARM Cc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=N[O-])C(=NO)C(C)(C)C2 ZINC000252624688 569202923 /nfs/dbraw/zinc/20/29/23/569202923.db2.gz PSWLNRWXDKVISH-UHFFFAOYSA-N -1 0 434.340 4.809 50 30 IJEARM COc1ccc(/C=N/c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C(=O)[O-])c1OC ZINC000002269771 569217250 /nfs/dbraw/zinc/21/72/50/569217250.db2.gz STQADSLJLWERKV-CVKSISIWSA-N -1 0 440.459 4.672 50 30 IJEARM COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1cc(C)cc(C)c1 ZINC000004136561 569460316 /nfs/dbraw/zinc/46/03/16/569460316.db2.gz RDUXJYYOTKRJRO-YSURURNPSA-N -1 0 436.459 4.672 50 30 IJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996716 569495859 /nfs/dbraw/zinc/49/58/59/569495859.db2.gz NVKVXFCPCBJFAY-OAQYLSRUSA-N -1 0 436.439 4.694 50 30 IJEARM CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000009042096 569497676 /nfs/dbraw/zinc/49/76/76/569497676.db2.gz RCSZOSNEUNPUHE-UHFFFAOYSA-N -1 0 432.549 4.885 50 30 IJEARM CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000009042110 569497709 /nfs/dbraw/zinc/49/77/09/569497709.db2.gz OMAKRFNEQFPLND-INIZCTEOSA-N -1 0 432.549 4.607 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000009088402 569500812 /nfs/dbraw/zinc/50/08/12/569500812.db2.gz YTIAEJTYHYRUOB-HNNXBMFYSA-N -1 0 441.559 4.661 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000009244711 569515131 /nfs/dbraw/zinc/51/51/31/569515131.db2.gz VQHQBAZSNIJXSO-GFCCVEGCSA-N -1 0 436.333 4.522 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)cc2)s1 ZINC000009330934 569522949 /nfs/dbraw/zinc/52/29/49/569522949.db2.gz VXWWXUJYKNMVQC-MRXNPFEDSA-N -1 0 439.518 4.501 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)cc2)s1 ZINC000009330938 569523021 /nfs/dbraw/zinc/52/30/21/569523021.db2.gz VXWWXUJYKNMVQC-INIZCTEOSA-N -1 0 439.518 4.501 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009359421 569525667 /nfs/dbraw/zinc/52/56/67/569525667.db2.gz DUYFXLFGVVOIQS-NRFANRHFSA-N -1 0 448.406 4.525 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009359419 569525684 /nfs/dbraw/zinc/52/56/84/569525684.db2.gz DUYFXLFGVVOIQS-OAQYLSRUSA-N -1 0 448.406 4.525 50 30 IJEARM COc1cccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)c1 ZINC000009557327 569546901 /nfs/dbraw/zinc/54/69/01/569546901.db2.gz XQLFXCCEFJMNKW-LJQANCHMSA-N -1 0 432.457 4.681 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(Br)c1 ZINC000008757451 520898884 /nfs/dbraw/zinc/89/88/84/520898884.db2.gz BXUQZFSVTROSOV-QJOMJCCJSA-N -1 0 440.326 4.763 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000100507661 520898959 /nfs/dbraw/zinc/89/89/59/520898959.db2.gz OSNQFIJYQGFRCH-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000095215285 525759343 /nfs/dbraw/zinc/75/93/43/525759343.db2.gz FFXWJVYVVQJHOD-NJNXFGOHSA-N -1 0 433.855 4.776 50 30 IJEARM O=C([O-])c1ccccc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000009296448 526395767 /nfs/dbraw/zinc/39/57/67/526395767.db2.gz ZSQSAUTZPZCFQI-BUVRLJJBSA-N -1 0 425.452 4.503 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1Cl ZINC000006460255 527578920 /nfs/dbraw/zinc/57/89/20/527578920.db2.gz IXMOYOSTHLZVSD-HXUWFJFHSA-N -1 0 445.874 4.702 50 30 IJEARM COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000003033532 556158572 /nfs/dbraw/zinc/15/85/72/556158572.db2.gz PZNSJBPUKGJIFS-SSDVNMTOSA-N -1 0 434.364 4.776 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000009088221 556245800 /nfs/dbraw/zinc/24/58/00/556245800.db2.gz LWAJYYBAIXLDSV-ZVBGSRNCSA-N -1 0 439.324 4.822 50 30 IJEARM O=S(=O)([N-]c1ccc(Cl)nn1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000013739593 556298141 /nfs/dbraw/zinc/29/81/41/556298141.db2.gz QOPAYHACMDLMLS-UFFVCSGVSA-N -1 0 441.727 4.988 50 30 IJEARM Cc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1 ZINC000015856303 556557580 /nfs/dbraw/zinc/55/75/80/556557580.db2.gz YZMCQWQRHAGZPT-PFONDFGASA-N -1 0 444.516 4.548 50 30 IJEARM CCCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464851 557218876 /nfs/dbraw/zinc/21/88/76/557218876.db2.gz SSEZGAPPASYUHX-GWSFVKJMSA-N -1 0 427.482 4.713 50 30 IJEARM O=C([O-])/C=C1/S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O ZINC000101379722 557281623 /nfs/dbraw/zinc/28/16/23/557281623.db2.gz UERFZPHZPSBKCV-JTNUTMTLSA-N -1 0 431.945 4.596 50 30 IJEARM CCc1cccc2c(C(=O)[C@H](Sc3[n-]c(=O)nc(C)c3C#N)c3ccccc3)c[nH]c21 ZINC000014232944 557326369 /nfs/dbraw/zinc/32/63/69/557326369.db2.gz SJXCRGIESDKICT-JOCHJYFZSA-N -1 0 428.517 4.710 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102548807 557348927 /nfs/dbraw/zinc/34/89/27/557348927.db2.gz VMVHMJCPOWVXHA-HOGKFDNTSA-N -1 0 427.456 4.628 50 30 IJEARM CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102714647 557374969 /nfs/dbraw/zinc/37/49/69/557374969.db2.gz NAGQHJUKYSFJON-HOGKFDNTSA-N -1 0 432.476 4.707 50 30 IJEARM COC(=O)C1=C([O-])[C@H](Cc2ccc(C(F)(F)F)cc2)SC1=Nc1ccccc1F ZINC000102826987 557394034 /nfs/dbraw/zinc/39/40/34/557394034.db2.gz CRQJZDWYVAQHPN-HNNXBMFYSA-N -1 0 425.403 4.568 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)sc1C ZINC000102878530 557407041 /nfs/dbraw/zinc/40/70/41/557407041.db2.gz SPYLXBKJSBOHEQ-SELCWUDQSA-N -1 0 426.444 4.664 50 30 IJEARM CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102929836 557413667 /nfs/dbraw/zinc/41/36/67/557413667.db2.gz AEQPVPOADZVJPL-ZHHPLPSFSA-N -1 0 446.503 4.961 50 30 IJEARM O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103138978 557422496 /nfs/dbraw/zinc/42/24/96/557422496.db2.gz SUYRXQZAULQIKW-BTRCZGFISA-N -1 0 445.500 4.973 50 30 IJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000104136401 557451050 /nfs/dbraw/zinc/45/10/50/557451050.db2.gz BTXXEIQRRMUCAU-MOBKVPTQSA-N -1 0 449.890 4.984 50 30 IJEARM C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000002127986 568834629 /nfs/dbraw/zinc/83/46/29/568834629.db2.gz VBGKMONDAFZWEV-DEDYPNTBSA-N -1 0 439.489 4.585 50 30 IJEARM O=c1c(N=Nc2ccc3ccccc3c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000027496993 569215843 /nfs/dbraw/zinc/21/58/43/569215843.db2.gz FTCWVKNDLAZJHO-PNHLSOANSA-N -1 0 435.443 4.967 50 30 IJEARM COc1ccc(/C=N/c2ccc3c(c2)c2nc4ccccc4nc2n3C)c(C(=O)[O-])c1OC ZINC000002254788 569216737 /nfs/dbraw/zinc/21/67/37/569216737.db2.gz FQOVQYBSYYRYOW-LGJNPRDNSA-N -1 0 440.459 4.741 50 30 IJEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1 ZINC000004179679 569460689 /nfs/dbraw/zinc/46/06/89/569460689.db2.gz PIXMSMBKWDITDO-BYNJWEBRSA-N -1 0 448.511 4.901 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C)cc1[N+](=O)[O-] ZINC000009057084 569499161 /nfs/dbraw/zinc/49/91/61/569499161.db2.gz DHKZKZIMQZCOFJ-CLCOLTQESA-N -1 0 434.481 4.526 50 30 IJEARM CCCCn1c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 ZINC000009057766 569499234 /nfs/dbraw/zinc/49/92/34/569499234.db2.gz ZFSTYMOHKLZUJA-UHFFFAOYSA-N -1 0 439.928 4.710 50 30 IJEARM COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ccccc2)cc1 ZINC000018250790 523073688 /nfs/dbraw/zinc/07/36/88/523073688.db2.gz JKPCYXSSRQEXHL-PCLIKHOPSA-N -1 0 428.448 4.890 50 30 IJEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000008770789 524574915 /nfs/dbraw/zinc/57/49/15/524574915.db2.gz QXJIQZUNIDYATK-UHFFFAOYSA-N -1 0 438.841 4.567 50 30 IJEARM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCC(C)CC2)c(C)c1 ZINC000012622118 525297981 /nfs/dbraw/zinc/29/79/81/525297981.db2.gz QXCXZGBVMOXBGI-UHFFFAOYSA-N -1 0 430.530 4.990 50 30 IJEARM COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000021722498 525394252 /nfs/dbraw/zinc/39/42/52/525394252.db2.gz YMWYSJIMFLWHDU-VWLOTQADSA-N -1 0 448.519 4.703 50 30 IJEARM O=C([O-])c1c(F)c(F)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1F ZINC000003120015 555889042 /nfs/dbraw/zinc/88/90/42/555889042.db2.gz BZZCTHYESCWITI-UHFFFAOYSA-N -1 0 427.297 4.691 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008738020 556205172 /nfs/dbraw/zinc/20/51/72/556205172.db2.gz TVVXNFVELUDSKM-NRFANRHFSA-N -1 0 436.439 4.692 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009020014 556241245 /nfs/dbraw/zinc/24/12/45/556241245.db2.gz SITNLGIFDYYOHQ-FQEVSTJZSA-N -1 0 433.847 4.821 50 30 IJEARM O=C([O-])c1ccc(NN=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 ZINC000013895320 556328632 /nfs/dbraw/zinc/32/86/32/556328632.db2.gz CTCWLWRLCKTKKL-YDZHTSKRSA-N -1 0 439.265 4.813 50 30 IJEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1Cn1cc([N+](=O)[O-])cn1 ZINC000020258708 557003729 /nfs/dbraw/zinc/00/37/29/557003729.db2.gz BLGDIMAHJZCUQW-UXBLZVDNSA-N -1 0 429.432 4.603 50 30 IJEARM Cc1sc(C)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c1-c1cc(C(F)(F)F)on1 ZINC000033299372 557077945 /nfs/dbraw/zinc/07/79/45/557077945.db2.gz LUUHLILALCFQFY-UHFFFAOYSA-N -1 0 427.429 4.711 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000000796049 557204875 /nfs/dbraw/zinc/20/48/75/557204875.db2.gz YJBUREUTFTUJOY-GOSISDBHSA-N -1 0 436.445 4.582 50 30 IJEARM CC(=O)c1cccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1 ZINC000100068968 557239594 /nfs/dbraw/zinc/23/95/94/557239594.db2.gz PTOHTFOPOGNDDO-NCELDCMTSA-N -1 0 437.912 4.857 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000102524759 557353212 /nfs/dbraw/zinc/35/32/12/557353212.db2.gz XYQKGAUZRGPQQC-NHFXJNLRSA-N -1 0 438.842 4.509 50 30 IJEARM CCOc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)C(=CNc1ccc(C)c(C)c1)C2=O ZINC000100225193 557372262 /nfs/dbraw/zinc/37/22/62/557372262.db2.gz YDZUKXFBZWEOBU-OWMRDYPQSA-N -1 0 448.441 4.623 50 30 IJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000102856834 557398535 /nfs/dbraw/zinc/39/85/35/557398535.db2.gz JPFKERHAONOHLX-YDJIHCHBSA-N -1 0 446.484 4.914 50 30 IJEARM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102891668 557405828 /nfs/dbraw/zinc/40/58/28/557405828.db2.gz MQCUWRSWRQLYLR-JBCNATCCSA-N -1 0 436.464 4.690 50 30 IJEARM CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000103858580 557442045 /nfs/dbraw/zinc/44/20/45/557442045.db2.gz UGHJXHWETGGXQG-HOGKFDNTSA-N -1 0 445.446 4.629 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)c2ccc(Br)cc2)nc1-c1cccs1 ZINC000015924329 563018365 /nfs/dbraw/zinc/01/83/65/563018365.db2.gz GZYOIVQDBARMEH-UHFFFAOYSA-N -1 0 432.324 4.520 50 30 IJEARM Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000028616574 563059732 /nfs/dbraw/zinc/05/97/32/563059732.db2.gz YSUWODDHSSPHAV-UHFFFAOYSA-N -1 0 445.331 4.655 50 30 IJEARM COc1cc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc([N+](=O)[O-])c1[O-] ZINC000031854477 563083601 /nfs/dbraw/zinc/08/36/01/563083601.db2.gz KWJUTHNEPBXYCS-UWVJOHFNSA-N -1 0 449.286 4.641 50 30 IJEARM N#Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000252460098 569184447 /nfs/dbraw/zinc/18/44/47/569184447.db2.gz BPVJIQZJAUXMPR-UHFFFAOYSA-N -1 0 448.511 4.901 50 30 IJEARM COc1c(Cl)cc(Cl)cc1/C=C1\SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000252615105 569197539 /nfs/dbraw/zinc/19/75/39/569197539.db2.gz JOXHXFDKQMQEGX-HQNNINPFSA-N -1 0 437.304 4.934 50 30 IJEARM COc1ccc2ccc(OC)c(/C=C3\SC(=Nc4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1 ZINC000252630971 569204505 /nfs/dbraw/zinc/20/45/05/569204505.db2.gz VGIHHJVFQWGWLE-RNUJJHFSSA-N -1 0 448.500 4.789 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000027499180 569216442 /nfs/dbraw/zinc/21/64/42/569216442.db2.gz UVUUFMAJUKIHEJ-LYBHJNIJSA-N -1 0 434.481 4.526 50 30 IJEARM COc1ccc(/C=C2/Oc3c(ccc([O-])c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1 ZINC000253414108 569266192 /nfs/dbraw/zinc/26/61/92/569266192.db2.gz WMOXJCAFJCPDJA-VVIXHQMUSA-N -1 0 443.499 4.591 50 30 biogenic IJEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000008746741 569290297 /nfs/dbraw/zinc/29/02/97/569290297.db2.gz OGWQMBKACVYAQU-UHFFFAOYSA-N -1 0 445.422 4.630 50 30 IJEARM CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009272447 569517966 /nfs/dbraw/zinc/51/79/66/569517966.db2.gz ISQFKFNLCRZKDS-QHCPKHFHSA-N -1 0 429.472 4.877 50 30 IJEARM N#Cc1c(SCC(=O)Nc2ccccc2-c2ccccc2)[n-]c(=O)cc1C(F)(F)F ZINC000009586363 569549666 /nfs/dbraw/zinc/54/96/66/569549666.db2.gz LTBYFDLTWQYVOK-UHFFFAOYSA-N -1 0 429.423 4.663 50 30 IJEARM Cc1sc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000009714687 569562812 /nfs/dbraw/zinc/56/28/12/569562812.db2.gz BKVOXTHASIHZBQ-UHFFFAOYSA-N -1 0 425.535 4.598 50 30 IJEARM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc1 ZINC000009720880 569563348 /nfs/dbraw/zinc/56/33/48/569563348.db2.gz DLXNWEMRUSGGDF-DEDYPNTBSA-N -1 0 434.473 4.935 50 30 IJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OC ZINC000064796047 518330310 /nfs/dbraw/zinc/33/03/10/518330310.db2.gz SXTMFJAJAKHBMS-QGZVFWFLSA-N -1 0 447.512 4.916 50 30 IJEARM CCCOc1c(/C=C/C(=O)c2ccc(SCC(=O)[O-])c(OC)c2)cccc1OCC ZINC000058161786 520289461 /nfs/dbraw/zinc/28/94/61/520289461.db2.gz BCQWJGJUMVGUIM-PKNBQFBNSA-N -1 0 430.522 4.956 50 30 IJEARM [O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)c(O)c1Br ZINC000012360446 526322598 /nfs/dbraw/zinc/32/25/98/526322598.db2.gz FJOXPIUAYXYVCO-UBKPWBPPSA-N -1 0 443.120 4.679 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102871431 526391235 /nfs/dbraw/zinc/39/12/35/526391235.db2.gz QSQYGJQYAYILDM-MDLVTALHSA-N -1 0 443.430 4.706 50 30 IJEARM O=C(C=Cc1ccc(Cl)c(Cl)c1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000040129902 527157732 /nfs/dbraw/zinc/15/77/32/527157732.db2.gz MVGZZRWEGXWIGS-XVNBXDOJSA-N -1 0 428.293 4.513 50 30 IJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3cccs3)oc21 ZINC000001052701 555613581 /nfs/dbraw/zinc/61/35/81/555613581.db2.gz USMNGQVYTXEUAQ-SFHVURJKSA-N -1 0 436.445 4.582 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000001478643 555701790 /nfs/dbraw/zinc/70/17/90/555701790.db2.gz OZPKWFCWZVHJIF-YDZHTSKRSA-N -1 0 426.542 4.813 50 30 IJEARM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008743877 556208149 /nfs/dbraw/zinc/20/81/49/556208149.db2.gz ZZRYYUIYFIHXRV-INIZCTEOSA-N -1 0 425.535 4.680 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc(OC)c1OC ZINC000009109174 556247486 /nfs/dbraw/zinc/24/74/86/556247486.db2.gz HBHUZINKNWNDNB-ZVBGSRNCSA-N -1 0 439.324 4.822 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000009312559 556280459 /nfs/dbraw/zinc/28/04/59/556280459.db2.gz WLTWPRSAZVOGSV-INIZCTEOSA-N -1 0 446.315 4.936 50 30 IJEARM Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000018276430 556689098 /nfs/dbraw/zinc/68/90/98/556689098.db2.gz FFXWJVYVVQJHOD-DAFNUICNSA-N -1 0 433.855 4.776 50 30 IJEARM CCc1c(C)sc([N-]C(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)c1C#N ZINC000000721269 557151182 /nfs/dbraw/zinc/15/11/82/557151182.db2.gz KDVAIVRPPPWQPB-UHFFFAOYSA-N -1 0 436.381 4.548 50 30 IJEARM CCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464936 557218791 /nfs/dbraw/zinc/21/87/91/557218791.db2.gz MHSIXVGBAUAYQV-QIEPSYMVSA-N -1 0 440.521 4.563 50 30 IJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000101231738 557264016 /nfs/dbraw/zinc/26/40/16/557264016.db2.gz ZVARSPNDYNXPAK-HVESIFNPSA-N -1 0 432.701 4.710 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)no1 ZINC000102369123 557318694 /nfs/dbraw/zinc/31/86/94/557318694.db2.gz YBYYMAIRTFNKED-MRJHHRETSA-N -1 0 436.439 4.536 50 30 IJEARM CCc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102677746 557368059 /nfs/dbraw/zinc/36/80/59/557368059.db2.gz MUMWHGALAYFGQK-DPEHCCBOSA-N -1 0 443.575 4.510 50 30 IJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 ZINC000102803848 557385859 /nfs/dbraw/zinc/38/58/59/557385859.db2.gz HHYLVBKPOFMBRJ-WOOAAIBNSA-N -1 0 434.473 4.979 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102876437 557395876 /nfs/dbraw/zinc/39/58/76/557395876.db2.gz VUAKDQORFMJGKF-JNSWZRPYSA-N -1 0 443.430 4.706 50 30 IJEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000100342951 557400447 /nfs/dbraw/zinc/40/04/47/557400447.db2.gz JDMVZAGZZJSUHH-FEYWKWKCSA-N -1 0 427.456 4.524 50 30 IJEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000100342967 557400482 /nfs/dbraw/zinc/40/04/82/557400482.db2.gz JDMVZAGZZJSUHH-ZHHPLPSFSA-N -1 0 427.456 4.524 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102860578 557401160 /nfs/dbraw/zinc/40/11/60/557401160.db2.gz STGDWCHDFZZSSI-SELCWUDQSA-N -1 0 426.444 4.664 50 30 IJEARM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104203868 557453153 /nfs/dbraw/zinc/45/31/53/557453153.db2.gz YUBAYXRYTXKQTG-IBOXJLQUSA-N -1 0 425.535 4.523 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000001464650 568838149 /nfs/dbraw/zinc/83/81/49/568838149.db2.gz KWUBSWBNKHCCBQ-LJQANCHMSA-N -1 0 437.496 4.892 50 30 IJEARM COC(=O)c1sc([N-]C(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)c(C#N)c1C ZINC000002223604 569204704 /nfs/dbraw/zinc/20/47/04/569204704.db2.gz IFCMHNSAAPIDRD-UHFFFAOYSA-N -1 0 435.870 4.743 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000008837533 569478205 /nfs/dbraw/zinc/47/82/05/569478205.db2.gz AZPKZMFFZUWTAR-GOSISDBHSA-N -1 0 426.444 4.821 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cc([N+](=O)[O-])ccc1C ZINC000009280102 569518517 /nfs/dbraw/zinc/51/85/17/569518517.db2.gz IJYBTWBAMKPFDJ-CLCOLTQESA-N -1 0 434.481 4.526 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl ZINC000009334484 569523214 /nfs/dbraw/zinc/52/32/14/569523214.db2.gz YPPYGKBTCHWEMC-FQEVSTJZSA-N -1 0 438.842 4.666 50 30 IJEARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000018127482 518472049 /nfs/dbraw/zinc/47/20/49/518472049.db2.gz STRRJRLVUXOZIA-BHGWPJFGSA-N -1 0 432.427 4.949 50 30 IJEARM C=CCc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OCC)c1O ZINC000015912399 519126102 /nfs/dbraw/zinc/12/61/02/519126102.db2.gz ITDDQRQPOTYRBB-WQRHYEAKSA-N -1 0 441.530 4.623 50 30 IJEARM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000036026173 522308840 /nfs/dbraw/zinc/30/88/40/522308840.db2.gz GGGGHYHIAAOWRH-UHFFFAOYSA-N -1 0 441.480 4.709 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102530366 523789904 /nfs/dbraw/zinc/78/99/04/523789904.db2.gz TVKSCAWUSKTCBO-HVESIFNPSA-N -1 0 440.710 4.715 50 30 IJEARM O=C1Nc2ccccc2C1=N[N-]c1nc2ccc(Br)cc2c(-c2ccccc2)n1 ZINC000018163205 527090246 /nfs/dbraw/zinc/09/02/46/527090246.db2.gz IDPKCPWQWUXAHQ-UHFFFAOYSA-N -1 0 444.292 4.828 50 30 IJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012348398 527522708 /nfs/dbraw/zinc/52/27/08/527522708.db2.gz ZFCWBAUEQAGZTB-DEOSSOPVSA-N -1 0 443.503 4.517 50 30 IJEARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000002738878 555807088 /nfs/dbraw/zinc/80/70/88/555807088.db2.gz JDYBYIQHSNNLSZ-PZLKWIMZSA-N -1 0 432.427 4.984 50 30 IJEARM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008817908 556218442 /nfs/dbraw/zinc/21/84/42/556218442.db2.gz GWCKYFZYMLJEMN-GOSISDBHSA-N -1 0 437.496 4.758 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000009312558 556280381 /nfs/dbraw/zinc/28/03/81/556280381.db2.gz WLTWPRSAZVOGSV-MRXNPFEDSA-N -1 0 446.315 4.936 50 30 IJEARM O=C([O-])c1cccc(COc2ccc(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)cc2)c1 ZINC000033349165 557122267 /nfs/dbraw/zinc/12/22/67/557122267.db2.gz OZSLOFJBZABULA-FYJGNVAPSA-N -1 0 448.475 4.995 50 30 IJEARM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000097944605 557177831 /nfs/dbraw/zinc/17/78/31/557177831.db2.gz JXANUARWMHIYPG-UHFFFAOYSA-N -1 0 432.590 4.973 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000000796052 557204936 /nfs/dbraw/zinc/20/49/36/557204936.db2.gz POOJYGRXTKHOHJ-INIZCTEOSA-N -1 0 426.837 4.919 50 30 IJEARM N#Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000100006101 557236920 /nfs/dbraw/zinc/23/69/20/557236920.db2.gz BPVJIQZJAUXMPR-FAJYDZGRSA-N -1 0 448.511 4.901 50 30 IJEARM Cc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)[n-]1 ZINC000008383355 557268797 /nfs/dbraw/zinc/26/87/97/557268797.db2.gz BVRNWJLPRYUONJ-UHFFFAOYSA-N -1 0 444.603 4.543 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102495015 557335600 /nfs/dbraw/zinc/33/56/00/557335600.db2.gz FUDKYUROYRNCIQ-JBCNATCCSA-N -1 0 447.874 4.973 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102610110 557360915 /nfs/dbraw/zinc/36/09/15/557360915.db2.gz AESCCMOHEQYODF-IBOXJLQUSA-N -1 0 441.534 4.603 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102707139 557366947 /nfs/dbraw/zinc/36/69/47/557366947.db2.gz BVWLNZLTCSQAAU-GROYHEBESA-N -1 0 433.247 4.818 50 30 IJEARM COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 ZINC000102725840 557369994 /nfs/dbraw/zinc/36/99/94/557369994.db2.gz NGSKNEKJAZTDRV-ZHHPLPSFSA-N -1 0 444.487 4.504 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccco1 ZINC000102799306 557389454 /nfs/dbraw/zinc/38/94/54/557389454.db2.gz HLDJICZWSGGTPA-SELCWUDQSA-N -1 0 438.411 4.794 50 30 IJEARM CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000102929834 557413654 /nfs/dbraw/zinc/41/36/54/557413654.db2.gz AEQPVPOADZVJPL-AYWGPLOBSA-N -1 0 446.503 4.961 50 30 IJEARM CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C(C#N)=C([O-])c1ccc(SC(F)(F)F)cc1 ZINC000103613580 557439227 /nfs/dbraw/zinc/43/92/27/557439227.db2.gz COKROBVLRGWKPU-CQSZACIVSA-N -1 0 438.427 4.626 50 30 IJEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009087497 562966905 /nfs/dbraw/zinc/96/69/05/562966905.db2.gz XDMZDRNYKIVYIW-OAHLLOKOSA-N -1 0 445.497 4.555 50 30 IJEARM C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OCC)c1O ZINC000001130594 568832898 /nfs/dbraw/zinc/83/28/98/568832898.db2.gz ITDDQRQPOTYRBB-WOJGMQOQSA-N -1 0 441.530 4.623 50 30 IJEARM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000016425344 568896847 /nfs/dbraw/zinc/89/68/47/568896847.db2.gz ZUVZRGOAYCVGIH-AYBZRNKSSA-N -1 0 425.554 4.817 50 30 IJEARM COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)SC1=Nc1ccccc1 ZINC000252616877 569197617 /nfs/dbraw/zinc/19/76/17/569197617.db2.gz KHQQAOOBRYIXIM-QGJBXVFPSA-N -1 0 448.500 4.895 50 30 IJEARM CCOc1cc(Cl)c(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252640030 569208508 /nfs/dbraw/zinc/20/85/08/569208508.db2.gz YPUGYEKMGPAKJC-QWQVIQCHSA-N -1 0 446.912 4.679 50 30 IJEARM CCOc1cc(Cl)c(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252640029 569208514 /nfs/dbraw/zinc/20/85/14/569208514.db2.gz YPUGYEKMGPAKJC-OAYSZFDTSA-N -1 0 446.912 4.679 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000027497338 569215800 /nfs/dbraw/zinc/21/58/00/569215800.db2.gz YBWPMGXTTAKMJV-LKUDQCMESA-N -1 0 448.508 4.834 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009187641 569510354 /nfs/dbraw/zinc/51/03/54/569510354.db2.gz BGIRUMRKAMFMRA-AWEZNQCLSA-N -1 0 447.925 4.598 50 30 IJEARM Cc1ccc(-c2nc(C#N)c([N-]N=C3c4ccccc4N(Cc4ccccc4)C3=O)o2)cc1 ZINC000009300874 569520619 /nfs/dbraw/zinc/52/06/19/569520619.db2.gz UPRVKBWBMSBSQX-FAJYDZGRSA-N -1 0 433.471 4.885 50 30 IJEARM C/C(=N\N=C1\S[C@H](CC(=O)[O-])C(=O)N1c1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000072433977 518462009 /nfs/dbraw/zinc/46/20/09/518462009.db2.gz ZNMSRRSGWAGBJK-YSXDZBGNSA-N -1 0 425.554 4.558 50 30 IJEARM C=CCSc1nnc2c(n1)O[C@@H](c1c(C)[n-]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100751409 519093157 /nfs/dbraw/zinc/09/31/57/519093157.db2.gz YOQCVGZDLWRBQR-FQEVSTJZSA-N -1 0 444.520 4.520 50 30 IJEARM COc1cc(F)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000026528102 522581975 /nfs/dbraw/zinc/58/19/75/522581975.db2.gz WIWIMBLJCJUTMY-UHFFFAOYSA-N -1 0 447.328 4.681 50 30 IJEARM COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1 ZINC000008400610 523786813 /nfs/dbraw/zinc/78/68/13/523786813.db2.gz KHQQAOOBRYIXIM-LPCFMYKTSA-N -1 0 448.500 4.895 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)N(c2ccccc2)c2ccccc2)nc1-c1ccccc1 ZINC000012731892 526517096 /nfs/dbraw/zinc/51/70/96/526517096.db2.gz WQNABKDPRYUDMH-UHFFFAOYSA-N -1 0 438.512 4.766 50 30 IJEARM O=C([O-])c1cccc(COc2ccc(/C=C3\S/C(=N/c4ccccc4)NC3=O)cc2)c1 ZINC000002155691 555750185 /nfs/dbraw/zinc/75/01/85/555750185.db2.gz QYXZDKYLVNSTIW-STZFKDTASA-N -1 0 430.485 4.855 50 30 IJEARM O=C([O-])c1cccc(COc2ccc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)cc2)c1 ZINC000002155788 555750220 /nfs/dbraw/zinc/75/02/20/555750220.db2.gz OZSLOFJBZABULA-BKUYFWCQSA-N -1 0 448.475 4.995 50 30 IJEARM COc1cc(/C=C/C(=O)c2cc(Br)cc(Cl)c2[O-])cc(OC)c1OC ZINC000004252498 555979416 /nfs/dbraw/zinc/97/94/16/555979416.db2.gz HGJOJJPHZGWPHR-SNAWJCMRSA-N -1 0 427.678 4.730 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(F)c(Cl)c1 ZINC000002791516 556144011 /nfs/dbraw/zinc/14/40/11/556144011.db2.gz DJDAJSLQPAYTIF-LIMNOBDPSA-N -1 0 442.850 4.767 50 30 IJEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1[O-] ZINC000008385649 556161511 /nfs/dbraw/zinc/16/15/11/556161511.db2.gz OOGAKGZGIBWSMY-ZMOGYAJESA-N -1 0 432.436 4.934 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009232893 556261981 /nfs/dbraw/zinc/26/19/81/556261981.db2.gz XKJKSUIBGDRIEM-SFHVURJKSA-N -1 0 440.908 4.978 50 30 IJEARM CCOc1cc(/C=C2/S/C(=N\c3cccc4ccccc43)NC2=O)ccc1OCC(=O)[O-] ZINC000013915086 556332242 /nfs/dbraw/zinc/33/22/42/556332242.db2.gz QXHQUMLKDWCWTD-FYJGNVAPSA-N -1 0 448.500 4.594 50 30 IJEARM N#Cc1c2c(sc1[N-]C(NC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F)CCCC2 ZINC000000721268 557151143 /nfs/dbraw/zinc/15/11/43/557151143.db2.gz RBZUKYMXDCUOKN-UHFFFAOYSA-N -1 0 448.392 4.556 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000102374200 557321063 /nfs/dbraw/zinc/32/10/63/557321063.db2.gz VBGRUJSMKPQYJT-JBCNATCCSA-N -1 0 436.439 4.536 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)sc1C ZINC000102536071 557345135 /nfs/dbraw/zinc/34/51/35/557345135.db2.gz TVGDWDDPHYHZSH-SELCWUDQSA-N -1 0 440.908 4.745 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000102536352 557345386 /nfs/dbraw/zinc/34/53/86/557345386.db2.gz LHZKGAQBJXYDDG-MRJHHRETSA-N -1 0 436.439 4.537 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000102864678 557404004 /nfs/dbraw/zinc/40/40/04/557404004.db2.gz PLXPWIJZJDTBTF-UYTDBDHRSA-N -1 0 446.315 4.780 50 30 IJEARM N#Cc1c(SCC(=O)c2ccc(Br)cc2)[n-]c(=O)cc1-c1cccs1 ZINC000000874901 557848088 /nfs/dbraw/zinc/84/80/88/557848088.db2.gz OFFMYYDJOMNGCX-UHFFFAOYSA-N -1 0 431.336 4.713 50 30 IJEARM CCN1CCS/C1=C\C=Nc1ccc(N=C/C=C2\SCCN2CC)c(C(=O)[O-])c1 ZINC000334157904 568905959 /nfs/dbraw/zinc/90/59/59/568905959.db2.gz SJASLJVJLSYCIO-KVOYKPIYSA-N -1 0 430.599 4.610 50 30 IJEARM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)[O-] ZINC000004028991 569458224 /nfs/dbraw/zinc/45/82/24/569458224.db2.gz WSZZGSWXNSKKNT-RGAFRYBJSA-N -1 0 431.573 4.727 50 30 biogenic IJEARM CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccccc3)c2=O)n1 ZINC000012401152 519082896 /nfs/dbraw/zinc/08/28/96/519082896.db2.gz AZLVXEGOHGIYKZ-PLRJNAJWSA-N -1 0 448.508 4.568 50 30 IJEARM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC ZINC000100940563 520850515 /nfs/dbraw/zinc/85/05/15/520850515.db2.gz NFIHLFPFUHWHEZ-QIEPSYMVSA-N -1 0 440.521 4.806 50 30 IJEARM COc1cc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc(Cl)c1OC(C)C ZINC000012609402 521921800 /nfs/dbraw/zinc/92/18/00/521921800.db2.gz HUAHZLVEKOQNDI-YBEGLDIGSA-N -1 0 425.868 4.878 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1C ZINC000013570707 523565629 /nfs/dbraw/zinc/56/56/29/523565629.db2.gz RHIBHUOYLUPQGC-FQEVSTJZSA-N -1 0 438.867 4.736 50 30 IJEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)nnc-3c2c1 ZINC000015018375 524058156 /nfs/dbraw/zinc/05/81/56/524058156.db2.gz QXTSOUZGIZNFKM-FSJBWODESA-N -1 0 427.424 4.683 50 30 IJEARM Cc1cc(C)c(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1 ZINC000095215282 524277079 /nfs/dbraw/zinc/27/70/79/524277079.db2.gz CGIAYRGXJQTGIZ-WNAAXNPUSA-N -1 0 427.464 4.739 50 30 IJEARM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 ZINC000013691335 524746802 /nfs/dbraw/zinc/74/68/02/524746802.db2.gz OZNXCOIHYULFSM-MRXNPFEDSA-N -1 0 441.534 4.515 50 30 IJEARM Cc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(C(=O)[O-])cc3)nn21 ZINC000009856515 525377218 /nfs/dbraw/zinc/37/72/18/525377218.db2.gz VBMAJFQUKUOABT-OAQYLSRUSA-N -1 0 446.532 4.599 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000013617264 526391394 /nfs/dbraw/zinc/39/13/94/526391394.db2.gz BJLLZWPJIUJHLI-ZVQQDINOSA-N -1 0 443.430 4.706 50 30 IJEARM O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(F)cc2)c(-c2cccc(Br)c2)n1 ZINC000009636884 527604266 /nfs/dbraw/zinc/60/42/66/527604266.db2.gz FCBNGJQQJVDSFP-TWGQIWQCSA-N -1 0 443.272 4.823 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000000635168 555516689 /nfs/dbraw/zinc/51/66/89/555516689.db2.gz YUOONUZOOWRHAE-INIZCTEOSA-N -1 0 446.315 4.936 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(Cl)c2Cl)cc(OC)c1OC ZINC000009014168 556241260 /nfs/dbraw/zinc/24/12/60/556241260.db2.gz DIOKXIBMSBMWPY-ZVBGSRNCSA-N -1 0 439.324 4.822 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009041744 556241865 /nfs/dbraw/zinc/24/18/65/556241865.db2.gz AHQGBDMJZUJCCC-MRXNPFEDSA-N -1 0 441.490 4.513 50 30 IJEARM Cc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1 ZINC000100793492 556673880 /nfs/dbraw/zinc/67/38/80/556673880.db2.gz YZMCQWQRHAGZPT-CCEZHUSRSA-N -1 0 444.516 4.548 50 30 IJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000000796063 557204842 /nfs/dbraw/zinc/20/48/42/557204842.db2.gz NWYVXXSFKHTDLG-LJQANCHMSA-N -1 0 432.457 4.686 50 30 IJEARM C[P@@](=O)([O-])O[C@@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000100293448 557256787 /nfs/dbraw/zinc/25/67/87/557256787.db2.gz JDVXCRPTWFZAGI-QPUJVOFHSA-N -1 0 432.175 4.754 50 30 IJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000101231736 557264107 /nfs/dbraw/zinc/26/41/07/557264107.db2.gz ZVARSPNDYNXPAK-GROYHEBESA-N -1 0 432.701 4.710 50 30 IJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000102704593 557366116 /nfs/dbraw/zinc/36/61/16/557366116.db2.gz NNYABUVHNOYMJJ-WOOAAIBNSA-N -1 0 434.473 4.979 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102714339 557374387 /nfs/dbraw/zinc/37/43/87/557374387.db2.gz QVAWUGQAMPNHQP-NHFXJNLRSA-N -1 0 438.867 4.661 50 30 IJEARM CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC ZINC000033468871 557400235 /nfs/dbraw/zinc/40/02/35/557400235.db2.gz NFIHLFPFUHWHEZ-ZSICUCBDSA-N -1 0 440.521 4.806 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4c(C)cc(C)cc4C)c3=O)n2)cc1 ZINC000100341468 557400499 /nfs/dbraw/zinc/40/04/99/557400499.db2.gz SYOBOESVFKCCSC-YYADALCUSA-N -1 0 433.537 4.935 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008827570 569477732 /nfs/dbraw/zinc/47/77/32/569477732.db2.gz LRHLHBMGTWDNNB-HXUWFJFHSA-N -1 0 438.867 4.736 50 30 IJEARM CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042059 569497641 /nfs/dbraw/zinc/49/76/41/569497641.db2.gz DJSQDLHVMBRJPV-OAHLLOKOSA-N -1 0 432.549 4.553 50 30 IJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(CC)cc2)s1 ZINC000009089278 569500949 /nfs/dbraw/zinc/50/09/49/569500949.db2.gz ZSXGQBYAGIQFBA-INIZCTEOSA-N -1 0 441.534 4.588 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000009375088 569527214 /nfs/dbraw/zinc/52/72/14/569527214.db2.gz LUMIBBHBGFVHFO-NRFANRHFSA-N -1 0 436.439 4.694 50 30 IJEARM COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2c1CCCC2 ZINC000009934830 569573765 /nfs/dbraw/zinc/57/37/65/569573765.db2.gz GEQNKUAMZCQIRM-UFWORHAWSA-N -1 0 439.287 4.540 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102800187 518164261 /nfs/dbraw/zinc/16/42/61/518164261.db2.gz OZMXIBDQKZBSHF-YDJIHCHBSA-N -1 0 446.484 4.833 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012689204 523571160 /nfs/dbraw/zinc/57/11/60/523571160.db2.gz ZXFLLDYWSCSXGV-QGZVFWFLSA-N -1 0 426.881 4.588 50 30 IJEARM O=C([O-])c1cc(NN=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)ccc1Cl ZINC000009234336 526348142 /nfs/dbraw/zinc/34/81/42/526348142.db2.gz FNZSJPKWLHLITI-FSJBWODESA-N -1 0 425.828 4.971 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 ZINC000013387789 527579438 /nfs/dbraw/zinc/57/94/38/527579438.db2.gz SDRXCWPXEGGJHJ-FQEVSTJZSA-N -1 0 445.874 4.702 50 30 IJEARM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008817909 556218424 /nfs/dbraw/zinc/21/84/24/556218424.db2.gz GWCKYFZYMLJEMN-SFHVURJKSA-N -1 0 437.496 4.758 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008837720 556226442 /nfs/dbraw/zinc/22/64/42/556226442.db2.gz ZABZPYWVUBJRCV-SFHVURJKSA-N -1 0 440.908 4.896 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000009043031 556242323 /nfs/dbraw/zinc/24/23/23/556242323.db2.gz QZEQDQDERFIUTM-QGZVFWFLSA-N -1 0 425.897 4.591 50 30 IJEARM CC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000013942172 556339400 /nfs/dbraw/zinc/33/94/00/556339400.db2.gz NBIYLTWOVRKEGH-PLRJNAJWSA-N -1 0 437.912 4.857 50 30 IJEARM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000100737384 556658765 /nfs/dbraw/zinc/65/87/65/556658765.db2.gz CAQSDNUANLQLRR-SRZZPIQSSA-N -1 0 437.368 4.919 50 30 IJEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000101124586 557283467 /nfs/dbraw/zinc/28/34/67/557283467.db2.gz NBOTZDIQEWRAIS-QGOAFFKASA-N -1 0 437.583 4.720 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1ccco1 ZINC000102497186 557336661 /nfs/dbraw/zinc/33/66/61/557336661.db2.gz UFWWXKSLLPAAMM-SELCWUDQSA-N -1 0 438.411 4.794 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102526091 557353506 /nfs/dbraw/zinc/35/35/06/557353506.db2.gz QWLJMEJVNWTCKM-NHFXJNLRSA-N -1 0 427.928 4.706 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 ZINC000102592407 557357259 /nfs/dbraw/zinc/35/72/59/557357259.db2.gz QDEZFSRFVPQGJB-DPEHCCBOSA-N -1 0 443.937 4.540 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000102876441 557395812 /nfs/dbraw/zinc/39/58/12/557395812.db2.gz VUAKDQORFMJGKF-DZICCTRASA-N -1 0 443.430 4.706 50 30 IJEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000100342961 557400537 /nfs/dbraw/zinc/40/05/37/557400537.db2.gz JDMVZAGZZJSUHH-UGUGFTGJSA-N -1 0 427.456 4.524 50 30 IJEARM O=C1/C(=C\c2cc([N+](=O)[O-])ccc2[O-])S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103138974 557422450 /nfs/dbraw/zinc/42/24/50/557422450.db2.gz SUYRXQZAULQIKW-QMSJJHEMSA-N -1 0 445.500 4.973 50 30 IJEARM C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)ccc1OC ZINC000015107455 568828116 /nfs/dbraw/zinc/82/81/16/568828116.db2.gz GLEURWWAEFTJBO-MRXNPFEDSA-N -1 0 433.485 4.608 50 30 IJEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)s1 ZINC000001504231 568834124 /nfs/dbraw/zinc/83/41/24/568834124.db2.gz WWTRZVXDNLSFQH-LPYMAVHISA-N -1 0 438.534 4.511 50 30 IJEARM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N)cc2O)cc1 ZINC000101017593 568843566 /nfs/dbraw/zinc/84/35/66/568843566.db2.gz GSQFITKLZQVKKY-UHFFFAOYSA-N -1 0 433.574 4.854 50 30 IJEARM [O-]c1c(Br)cc(C=NNc2nc3ccccc3s2)cc1Br ZINC000252605818 569194424 /nfs/dbraw/zinc/19/44/24/569194424.db2.gz GMVKDPOJUGMWTJ-UHFFFAOYSA-N -1 0 427.121 4.973 50 30 IJEARM COCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)SC1=Nc1ccccc1 ZINC000252616876 569197725 /nfs/dbraw/zinc/19/77/25/569197725.db2.gz KHQQAOOBRYIXIM-AQAUNXFGSA-N -1 0 448.500 4.895 50 30 IJEARM COc1ccc2ccc(OC)c(/C=C3/SC(=Nc4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1 ZINC000252630968 569204459 /nfs/dbraw/zinc/20/44/59/569204459.db2.gz VGIHHJVFQWGWLE-QJDZWDSLSA-N -1 0 448.500 4.789 50 30 IJEARM CCc1sc([N-]C(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)c(C#N)c1C ZINC000008445235 569289809 /nfs/dbraw/zinc/28/98/09/569289809.db2.gz LMSGEGQETNPTRM-UHFFFAOYSA-N -1 0 425.354 4.746 50 30 IJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996717 569495870 /nfs/dbraw/zinc/49/58/70/569495870.db2.gz NVKVXFCPCBJFAY-NRFANRHFSA-N -1 0 436.439 4.694 50 30 IJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009110955 569502250 /nfs/dbraw/zinc/50/22/50/569502250.db2.gz KTGYQRBXTKOOFB-AWEZNQCLSA-N -1 0 447.538 4.634 50 30 IJEARM C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OCC ZINC000009296018 569520422 /nfs/dbraw/zinc/52/04/22/569520422.db2.gz MXOKKOFBXIAGEO-QIEPSYMVSA-N -1 0 438.505 4.582 50 30 IJEARM COc1cccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)c1 ZINC000009557328 569546874 /nfs/dbraw/zinc/54/68/74/569546874.db2.gz XQLFXCCEFJMNKW-IBGZPJMESA-N -1 0 432.457 4.681 50 30 IJEARM Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000013303920 520895776 /nfs/dbraw/zinc/89/57/76/520895776.db2.gz JILAUKOCHCJTNO-HAHDFKILSA-N -1 0 425.208 4.659 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1Cl ZINC000100149549 520898540 /nfs/dbraw/zinc/89/85/40/520898540.db2.gz SNNZHRJNUJGDGJ-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM O=c1c(N=Nc2ccccc2O)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000012377009 526949676 /nfs/dbraw/zinc/94/96/76/526949676.db2.gz WIFRCPLWBVTVNQ-QYQHSDTDSA-N -1 0 439.500 4.735 50 30 IJEARM O=C([O-])/C=C\C(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 ZINC000064426695 527548950 /nfs/dbraw/zinc/54/89/50/527548950.db2.gz ABOUDPJRQGWQNW-GGDLZHBGSA-N -1 0 442.298 4.513 50 30 IJEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000001478088 555701877 /nfs/dbraw/zinc/70/18/77/555701877.db2.gz QXXOUOWOMGGIBJ-YDZHTSKRSA-N -1 0 426.542 4.813 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000009317798 556280503 /nfs/dbraw/zinc/28/05/03/556280503.db2.gz HBWYXBXPTVHNTM-AUEPDCJTSA-N -1 0 438.431 4.534 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000015930488 556565142 /nfs/dbraw/zinc/56/51/42/556565142.db2.gz CCFKGYBKMBICSF-QJOMJCCJSA-N -1 0 440.872 4.562 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 ZINC000102369108 557318649 /nfs/dbraw/zinc/31/86/49/557318649.db2.gz IAUQXWDJDFJBGH-LFVOPCPISA-N -1 0 438.480 4.696 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102505564 557339602 /nfs/dbraw/zinc/33/96/02/557339602.db2.gz GVQABCUZZFYYQO-GHNGSUTGSA-N -1 0 429.259 4.916 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000102536359 557345421 /nfs/dbraw/zinc/34/54/21/557345421.db2.gz LHZKGAQBJXYDDG-JBCNATCCSA-N -1 0 436.439 4.537 50 30 IJEARM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000102800329 557390121 /nfs/dbraw/zinc/39/01/21/557390121.db2.gz RFWDBCJGSVWHQQ-SELCWUDQSA-N -1 0 437.496 4.601 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000102882381 557408400 /nfs/dbraw/zinc/40/84/00/557408400.db2.gz KHYSJJMFLSVBOI-WOOAAIBNSA-N -1 0 432.457 4.524 50 30 IJEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000104093240 557450060 /nfs/dbraw/zinc/45/00/60/557450060.db2.gz IDVCDEYAMYUPJG-AYWGPLOBSA-N -1 0 429.472 4.639 50 30 IJEARM C=CCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OCC ZINC000015163033 568731913 /nfs/dbraw/zinc/73/19/13/568731913.db2.gz SVIHJNHGHVWXDS-KOEQRZSOSA-N -1 0 437.521 4.597 50 30 IJEARM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2Cl)c(C)c1 ZINC000005941730 568739047 /nfs/dbraw/zinc/73/90/47/568739047.db2.gz FNLAVODLKHXBGN-UHFFFAOYSA-N -1 0 439.924 4.882 50 30 IJEARM CCCCNC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1 ZINC000003663996 568753620 /nfs/dbraw/zinc/75/36/20/568753620.db2.gz XDCWGMKHZANWOD-SSDVNMTOSA-N -1 0 444.538 4.669 50 30 IJEARM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000000686513 568832069 /nfs/dbraw/zinc/83/20/69/568832069.db2.gz BOBBLDBVTUEVLO-SFQUDFHCSA-N -1 0 435.936 4.620 50 30 IJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)cc(Br)c1O ZINC000001478815 569180531 /nfs/dbraw/zinc/18/05/31/569180531.db2.gz RBKQCQCTUFTYFR-UFWORHAWSA-N -1 0 439.722 4.620 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008997025 569495882 /nfs/dbraw/zinc/49/58/82/569495882.db2.gz GLUFVFRKDQSCMJ-HXUWFJFHSA-N -1 0 438.867 4.818 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009014490 569496700 /nfs/dbraw/zinc/49/67/00/569496700.db2.gz GAJVLYFOTOBSKR-HNNXBMFYSA-N -1 0 443.937 4.696 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009045400 569498072 /nfs/dbraw/zinc/49/80/72/569498072.db2.gz ORLGUUYLGBZGDC-HXUWFJFHSA-N -1 0 446.484 4.989 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110956 569502256 /nfs/dbraw/zinc/50/22/56/569502256.db2.gz LAPFVZKUBDAKIM-OAQYLSRUSA-N -1 0 448.406 4.525 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110957 569502279 /nfs/dbraw/zinc/50/22/79/569502279.db2.gz LAPFVZKUBDAKIM-NRFANRHFSA-N -1 0 448.406 4.525 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009120723 569503993 /nfs/dbraw/zinc/50/39/93/569503993.db2.gz GRMWCDDKXIKUFV-MRXNPFEDSA-N -1 0 446.315 4.936 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSc2cccc3cccc(Cl)c32)n1 ZINC000009244961 569515216 /nfs/dbraw/zinc/51/52/16/569515216.db2.gz SSUVTBSYVRVQAI-CQSZACIVSA-N -1 0 430.938 4.770 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009272063 569517838 /nfs/dbraw/zinc/51/78/38/569517838.db2.gz JWEOIZXQQXNMEH-MRXNPFEDSA-N -1 0 441.306 4.689 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(C)c1C ZINC000012285125 520898624 /nfs/dbraw/zinc/89/86/24/520898624.db2.gz SRUCHNIEIKERKR-LYBHJNIJSA-N -1 0 434.481 4.526 50 30 IJEARM CO/N=C(/C(=O)[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000004261987 555980151 /nfs/dbraw/zinc/98/01/51/555980151.db2.gz PKPGSMOHYWOGJR-XAYXJRQQSA-N -1 0 443.528 4.982 50 30 IJEARM N#CCCn1cc([C@H](CC(=O)c2ccc(Br)cc2)C(=O)[O-])c2ccccc21 ZINC000002488933 556101428 /nfs/dbraw/zinc/10/14/28/556101428.db2.gz SDCHITMWRYRRFA-KRWDZBQOSA-N -1 0 425.282 4.759 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)no1 ZINC000008384100 556160070 /nfs/dbraw/zinc/16/00/70/556160070.db2.gz GXWSTRPEHJODJT-MRXNPFEDSA-N -1 0 445.294 4.590 50 30 IJEARM [O-]c1c(Br)cc(C=NNc2nc3ccccc3s2)cc1Br ZINC000008384963 556160546 /nfs/dbraw/zinc/16/05/46/556160546.db2.gz GMVKDPOJUGMWTJ-REZTVBANSA-N -1 0 427.121 4.973 50 30 IJEARM O=[N+]([O-])c1ccc(Cl)c(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c1 ZINC000009319288 556280617 /nfs/dbraw/zinc/28/06/17/556280617.db2.gz PZRUDWTYLWYXFN-QGMBQPNBSA-N -1 0 438.694 4.814 50 30 IJEARM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000096557006 556833754 /nfs/dbraw/zinc/83/37/54/556833754.db2.gz BVXPAIYPDVNWDM-DHDCSXOGSA-N -1 0 446.887 4.724 50 30 IJEARM O=C([O-])c1ccc(COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1 ZINC000020146456 556990778 /nfs/dbraw/zinc/99/07/78/556990778.db2.gz WWXYMMYKNAAPGU-UHFFFAOYSA-N -1 0 443.499 4.665 50 30 IJEARM Cc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020358446 557011687 /nfs/dbraw/zinc/01/16/87/557011687.db2.gz NMIGIRWMBHLPAF-YIUOCOAMSA-N -1 0 439.467 4.876 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000101325241 557273712 /nfs/dbraw/zinc/27/37/12/557273712.db2.gz DHLGFQCUSFMVDE-IDTYTIONSA-N -1 0 441.559 4.504 50 30 IJEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000102515153 557350774 /nfs/dbraw/zinc/35/07/74/557350774.db2.gz RHVYBLOTRIPGQI-HOGKFDNTSA-N -1 0 435.907 4.951 50 30 IJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102733947 557371981 /nfs/dbraw/zinc/37/19/81/557371981.db2.gz BQSUYNZWWMXDTC-NHFXJNLRSA-N -1 0 438.867 4.661 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102719434 557375746 /nfs/dbraw/zinc/37/57/46/557375746.db2.gz CRFLMKZIZZHIQV-IBOXJLQUSA-N -1 0 446.315 4.780 50 30 IJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 ZINC000102803846 557385936 /nfs/dbraw/zinc/38/59/36/557385936.db2.gz HHYLVBKPOFMBRJ-LFVOPCPISA-N -1 0 434.473 4.979 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102799684 557389770 /nfs/dbraw/zinc/38/97/70/557389770.db2.gz UWHFKUQQWALXBX-GHNGSUTGSA-N -1 0 440.908 4.822 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4c(C)cc(C)cc4C)c3=O)n2)cc1 ZINC000100341470 557400468 /nfs/dbraw/zinc/40/04/68/557400468.db2.gz SYOBOESVFKCCSC-QLYXXIJNSA-N -1 0 433.537 4.935 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000102890234 557405417 /nfs/dbraw/zinc/40/54/17/557405417.db2.gz YBOSSFRNVPZSBD-HOGKFDNTSA-N -1 0 442.427 4.995 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000104099494 557449989 /nfs/dbraw/zinc/44/99/89/557449989.db2.gz XQSPSXWFJGKCJV-NHFXJNLRSA-N -1 0 434.835 4.875 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc1-c1ccc(Cl)cc1 ZINC000015859812 563018049 /nfs/dbraw/zinc/01/80/49/563018049.db2.gz FLNKEBHUYOZBHR-UHFFFAOYSA-N -1 0 449.294 4.898 50 30 IJEARM C=CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c([O-])c2ccccc21 ZINC000100504372 568803624 /nfs/dbraw/zinc/80/36/24/568803624.db2.gz DZZYSSYBJGJWIC-UHFFFAOYSA-N -1 0 437.908 4.922 50 30 IJEARM COc1cc(-c2nc3ccccn3c2N=Cc2cc([N+](=O)[O-])c([O-])cc2Cl)ccc1O ZINC000252620266 569199323 /nfs/dbraw/zinc/19/93/23/569199323.db2.gz MANIAMLXQYJHCF-UHFFFAOYSA-N -1 0 438.827 4.733 50 30 IJEARM O=C([O-])CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(-c2cccc(Br)c2)n1 ZINC000009403205 569295990 /nfs/dbraw/zinc/29/59/90/569295990.db2.gz FCBNGJQQJVDSFP-RMKNXTFCSA-N -1 0 443.272 4.823 50 30 IJEARM O=C([O-])c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)ccc1O ZINC000008694879 569470123 /nfs/dbraw/zinc/47/01/23/569470123.db2.gz HOQPKLGHFSBHQC-FQEVSTJZSA-N -1 0 449.846 4.527 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008740572 569472881 /nfs/dbraw/zinc/47/28/81/569472881.db2.gz OOFRMQBOPFMDQV-FQEVSTJZSA-N -1 0 438.867 4.818 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)sc1C ZINC000008817967 569476904 /nfs/dbraw/zinc/47/69/04/569476904.db2.gz XZAXQYORCSJXNM-SFHVURJKSA-N -1 0 440.908 4.902 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000008827787 569477754 /nfs/dbraw/zinc/47/77/54/569477754.db2.gz VCSHZOLXJZIYQF-KRWDZBQOSA-N -1 0 433.247 4.974 50 30 IJEARM CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000009042109 569497716 /nfs/dbraw/zinc/49/77/16/569497716.db2.gz OMAKRFNEQFPLND-MRXNPFEDSA-N -1 0 432.549 4.607 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000009088401 569500802 /nfs/dbraw/zinc/50/08/02/569500802.db2.gz YTIAEJTYHYRUOB-OAHLLOKOSA-N -1 0 441.559 4.661 50 30 IJEARM N#Cc1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000069740035 569515785 /nfs/dbraw/zinc/51/57/85/569515785.db2.gz RJLOQAAMVAKYPN-UHFFFAOYSA-N -1 0 446.315 4.918 50 30 IJEARM COc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009462085 569537265 /nfs/dbraw/zinc/53/72/65/569537265.db2.gz QWBZSYOJOIJHHU-IBGZPJMESA-N -1 0 432.457 4.681 50 30 IJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OC ZINC000064796045 518327401 /nfs/dbraw/zinc/32/74/01/518327401.db2.gz SXTMFJAJAKHBMS-KRWDZBQOSA-N -1 0 447.512 4.916 50 30 IJEARM C/C(=N\N=C1\S[C@@H](CC(=O)[O-])C(=O)N1c1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000072433975 518461942 /nfs/dbraw/zinc/46/19/42/518461942.db2.gz ZNMSRRSGWAGBJK-GVELGPLVSA-N -1 0 425.554 4.558 50 30 IJEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000004150641 521389645 /nfs/dbraw/zinc/38/96/45/521389645.db2.gz CPFTYHNRXSRMRI-CNHKJKLMSA-N -1 0 427.276 4.669 50 30 IJEARM COc1cc(C(=O)/C=C\c2cc(Cl)c(OC(C)C)c(OC)c2)ccc1OCC(=O)[O-] ZINC000096792840 522053303 /nfs/dbraw/zinc/05/33/03/522053303.db2.gz QRGJPMKTJTWQHZ-ALCCZGGFSA-N -1 0 434.872 4.504 50 30 IJEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C2(c3cccc(Cl)c3)CC2)cc1C(F)(F)F ZINC000071808801 526679532 /nfs/dbraw/zinc/67/95/32/526679532.db2.gz XTUGIWFFEDGJHY-UHFFFAOYSA-N -1 0 428.819 4.607 50 30 IJEARM O=c1c(N=Nc2ccc3ccccc3c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000013574655 526949521 /nfs/dbraw/zinc/94/95/21/526949521.db2.gz FYHIPCPWBNQUPS-PNHLSOANSA-N -1 0 435.443 4.967 50 30 IJEARM O=c1c(N=Nc2cccc3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000027497378 526949840 /nfs/dbraw/zinc/94/98/40/526949840.db2.gz LSIXNZICWVWZFV-PNHLSOANSA-N -1 0 435.443 4.967 50 30 IJEARM CCOc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000000704732 555544373 /nfs/dbraw/zinc/54/43/73/555544373.db2.gz WIZMCOXTFXTBPE-GIJQJNRQSA-N -1 0 446.082 4.909 50 30 IJEARM C[P@](=O)([O-])O[C@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000002318709 555768286 /nfs/dbraw/zinc/76/82/86/555768286.db2.gz JDVXCRPTWFZAGI-PRHODGIISA-N -1 0 432.175 4.754 50 30 IJEARM CCOc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc([N+](=O)[O-])c1[O-] ZINC000016688279 556626337 /nfs/dbraw/zinc/62/63/37/556626337.db2.gz RSOFZTXOERYTOV-ZXKDJJQISA-N -1 0 441.259 4.720 50 30 IJEARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000252602726 556692358 /nfs/dbraw/zinc/69/23/58/556692358.db2.gz FJXQZHPUHWELTO-UHFFFAOYSA-N -1 0 425.901 4.663 50 30 IJEARM O=C1Nc2ccccc2/C1=N/c1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000006239891 557131605 /nfs/dbraw/zinc/13/16/05/557131605.db2.gz LRVGWFFYSDEVQU-UHFFFAOYSA-N -1 0 427.485 4.714 50 30 IJEARM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000096298927 557194792 /nfs/dbraw/zinc/19/47/92/557194792.db2.gz VSABCQWFCNSOKP-OAQYLSRUSA-N -1 0 442.512 4.638 50 30 IJEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069902 557223734 /nfs/dbraw/zinc/22/37/34/557223734.db2.gz OQMQIDVQZUMSDY-WOOAAIBNSA-N -1 0 438.277 4.664 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069951 557223770 /nfs/dbraw/zinc/22/37/70/557223770.db2.gz DIDIEVUXBIJBPG-UYTDBDHRSA-N -1 0 441.306 4.532 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102710936 557366405 /nfs/dbraw/zinc/36/64/05/557366405.db2.gz IJSFPSFXZNEQFS-GHNGSUTGSA-N -1 0 429.259 4.916 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102707137 557366975 /nfs/dbraw/zinc/36/69/75/557366975.db2.gz BVWLNZLTCSQAAU-HVESIFNPSA-N -1 0 433.247 4.818 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102713081 557374366 /nfs/dbraw/zinc/37/43/66/557374366.db2.gz ZOGNAWSSXYUINL-NHFXJNLRSA-N -1 0 438.867 4.580 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102874751 557396432 /nfs/dbraw/zinc/39/64/32/557396432.db2.gz MWPHMHTYNMXNTD-GHNGSUTGSA-N -1 0 440.908 4.740 50 30 IJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000006239980 568880766 /nfs/dbraw/zinc/88/07/66/568880766.db2.gz QRXFPYXMJUJVLU-KRWDZBQOSA-N -1 0 426.881 4.588 50 30 IJEARM C[P@](=O)([O-])O[C@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000245380733 568915398 /nfs/dbraw/zinc/91/53/98/568915398.db2.gz JDVXCRPTWFZAGI-PELKAZGASA-N -1 0 432.175 4.754 50 30 IJEARM CC(=Nc1ccc([N+](=O)[O-])cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000252616421 569197663 /nfs/dbraw/zinc/19/76/63/569197663.db2.gz KAJRWJZPAYWYBP-UHFFFAOYSA-N -1 0 447.398 4.843 50 30 IJEARM CN1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)SC1=Nc1ccc(Cl)cc1 ZINC000252624831 569202926 /nfs/dbraw/zinc/20/29/26/569202926.db2.gz PWDOXRGNRNKNJR-OAYSZFDTSA-N -1 0 425.897 4.613 50 30 IJEARM COc1ccc(/C=C2/Oc3c(ccc([O-])c3CN3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 ZINC000253414107 569266141 /nfs/dbraw/zinc/26/61/41/569266141.db2.gz WMOXJCAFJCPDJA-JIOFHBDDSA-N -1 0 443.499 4.591 50 30 biogenic IJEARM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000230037883 569418351 /nfs/dbraw/zinc/41/83/51/569418351.db2.gz AKUJOPCVVSTSBO-NXCFDTQHSA-N -1 0 445.478 4.763 50 30 IJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccc(SC(F)F)cc2)c1=O ZINC000003252011 569442950 /nfs/dbraw/zinc/44/29/50/569442950.db2.gz IGVFHAPLSCVJHV-UHFFFAOYSA-N -1 0 432.835 4.614 50 30 IJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009242542 569514689 /nfs/dbraw/zinc/51/46/89/569514689.db2.gz XZSIRMAQUHRPTF-NRFANRHFSA-N -1 0 436.464 4.846 50 30 IJEARM CC(C)(C)CC(C)(C)N=C1Nc2ccccc2CN[C@H]1c1ccccc1S(=O)(=O)[O-] ZINC000085393219 518626053 /nfs/dbraw/zinc/62/60/53/518626053.db2.gz APHMOGYPQLWMDF-FQEVSTJZSA-N -1 0 429.586 4.803 50 30 IJEARM COc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccn2)cc1CSCC(=O)[O-] ZINC000022504151 523540695 /nfs/dbraw/zinc/54/06/95/523540695.db2.gz MQHVMSUMUACWGI-PKNBQFBNSA-N -1 0 449.528 4.883 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012689210 523571801 /nfs/dbraw/zinc/57/18/01/523571801.db2.gz ZXFLLDYWSCSXGV-KRWDZBQOSA-N -1 0 426.881 4.588 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000013551838 525050109 /nfs/dbraw/zinc/05/01/09/525050109.db2.gz VOSAZBBBJRYJHT-NRFANRHFSA-N -1 0 436.439 4.692 50 30 IJEARM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1C ZINC000008396575 525928869 /nfs/dbraw/zinc/92/88/69/525928869.db2.gz DOBHQQMGJVDBDX-VMPITWQZSA-N -1 0 440.286 4.896 50 30 IJEARM O=C([O-])COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000012730225 527617853 /nfs/dbraw/zinc/61/78/53/527617853.db2.gz LLKMHYDZDXYSDG-PSYZWBJOSA-N -1 0 430.485 4.959 50 30 IJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000001473668 555701442 /nfs/dbraw/zinc/70/14/42/555701442.db2.gz HXVQQOCDRCTVGT-YDZHTSKRSA-N -1 0 426.542 4.813 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008740767 556206652 /nfs/dbraw/zinc/20/66/52/556206652.db2.gz PKXQGYHYGNTSQR-IBGZPJMESA-N -1 0 438.480 4.852 50 30 IJEARM [O-]c1c(Br)cc(Br)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000013943116 556340724 /nfs/dbraw/zinc/34/07/24/556340724.db2.gz SOJREPRYOQIVDR-REZTVBANSA-N -1 0 427.121 4.973 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)s1 ZINC000016741840 556635806 /nfs/dbraw/zinc/63/58/06/556635806.db2.gz KAMHHXGZRMSDIQ-GOSISDBHSA-N -1 0 435.436 4.515 50 30 IJEARM CCCOC(=O)c1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1N1CCOCC1 ZINC000098087270 557123785 /nfs/dbraw/zinc/12/37/85/557123785.db2.gz LJMWPDKKADKDDX-ZMOGYAJESA-N -1 0 437.323 4.853 50 30 IJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796050 557204918 /nfs/dbraw/zinc/20/49/18/557204918.db2.gz OSTIQCZHNXHCCC-SFHVURJKSA-N -1 0 436.445 4.664 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102368815 557318254 /nfs/dbraw/zinc/31/82/54/557318254.db2.gz ZPAVAXIBKZURSV-MOBKVPTQSA-N -1 0 432.451 4.634 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 ZINC000102592411 557357214 /nfs/dbraw/zinc/35/72/14/557357214.db2.gz QDEZFSRFVPQGJB-IDTYTIONSA-N -1 0 443.937 4.540 50 30 IJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102715384 557374932 /nfs/dbraw/zinc/37/49/32/557374932.db2.gz VEMGJBFFOOHGIA-MRJHHRETSA-N -1 0 436.439 4.537 50 30 IJEARM COc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102716973 557375201 /nfs/dbraw/zinc/37/52/01/557375201.db2.gz PTIIHZGVJZQKFD-WOOAAIBNSA-N -1 0 432.457 4.524 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102798591 557389356 /nfs/dbraw/zinc/38/93/56/557389356.db2.gz LWTXCJQENKKRSM-SBXHHDGASA-N -1 0 443.499 4.855 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)no1 ZINC000008996860 562966512 /nfs/dbraw/zinc/96/65/12/562966512.db2.gz NCDOHHNUURSUIC-INIZCTEOSA-N -1 0 445.294 4.590 50 30 IJEARM Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000031773908 563083526 /nfs/dbraw/zinc/08/35/26/563083526.db2.gz FMHBZBTWXBKNSS-UHFFFAOYSA-N -1 0 445.331 4.655 50 30 IJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001450445 568818061 /nfs/dbraw/zinc/81/80/61/568818061.db2.gz OKRCPKDICPUHSL-HXUWFJFHSA-N -1 0 438.867 4.818 50 30 IJEARM CCOC(=O)C=C([O-])c1sc(SCc2ccc(Cl)cc2Cl)c(C#N)c1N ZINC000036358343 569084943 /nfs/dbraw/zinc/08/49/43/569084943.db2.gz VYPHIUZZYRKACN-UHFFFAOYSA-N -1 0 429.350 4.937 50 30 IJEARM O=c1c(N=Nc2ccc3c(c2)OCO3)c(-c2ccccc2)[n-]n1-c1ccc2ccccc2c1 ZINC000252511537 569188731 /nfs/dbraw/zinc/18/87/31/569188731.db2.gz HVIYMKGSEMZRHL-UHFFFAOYSA-N -1 0 434.455 4.788 50 30 IJEARM COc1cc(C=Nc2cccc(C(=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252595530 569193096 /nfs/dbraw/zinc/19/30/96/569193096.db2.gz CBSVVLWTFVISRI-UHFFFAOYSA-N -1 0 437.364 4.753 50 30 IJEARM Cc1ccc(N2C(=O)[C@@]([N-]c3nccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002423872 569302348 /nfs/dbraw/zinc/30/23/48/569302348.db2.gz FUJFKVKZTFRRBI-HXUWFJFHSA-N -1 0 435.471 4.855 50 30 IJEARM CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000020102545 569333947 /nfs/dbraw/zinc/33/39/47/569333947.db2.gz VXNKEZJRXSQNOL-HXUWFJFHSA-N -1 0 427.884 4.516 50 30 IJEARM O=C([O-])c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)ccc1O ZINC000008694878 569470111 /nfs/dbraw/zinc/47/01/11/569470111.db2.gz HOQPKLGHFSBHQC-HXUWFJFHSA-N -1 0 449.846 4.527 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008827571 569477682 /nfs/dbraw/zinc/47/76/82/569477682.db2.gz LRHLHBMGTWDNNB-FQEVSTJZSA-N -1 0 438.867 4.736 50 30 IJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2OC)cc1 ZINC000009012575 569496557 /nfs/dbraw/zinc/49/65/57/569496557.db2.gz FSXXPPYLWMXTSP-RGVLZGJSSA-N -1 0 433.331 4.660 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008997024 569495841 /nfs/dbraw/zinc/49/58/41/569495841.db2.gz GLUFVFRKDQSCMJ-FQEVSTJZSA-N -1 0 438.867 4.818 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000009068813 569500016 /nfs/dbraw/zinc/50/00/16/569500016.db2.gz OPLDPZJJOJFXAC-IBGZPJMESA-N -1 0 432.457 4.681 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009272064 569517853 /nfs/dbraw/zinc/51/78/53/569517853.db2.gz JWEOIZXQQXNMEH-INIZCTEOSA-N -1 0 441.306 4.689 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000013570705 523566421 /nfs/dbraw/zinc/56/64/21/523566421.db2.gz RHIBHUOYLUPQGC-HXUWFJFHSA-N -1 0 438.867 4.736 50 30 IJEARM COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000021722500 525226348 /nfs/dbraw/zinc/22/63/48/525226348.db2.gz YMWYSJIMFLWHDU-RUZDIDTESA-N -1 0 448.519 4.703 50 30 IJEARM N#CCCn1cc([C@@H](CC(=O)c2ccc(Br)cc2)C(=O)[O-])c2ccccc21 ZINC000002488931 556101377 /nfs/dbraw/zinc/10/13/77/556101377.db2.gz SDCHITMWRYRRFA-QGZVFWFLSA-N -1 0 425.282 4.759 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(C)cc1Cl ZINC000002792574 556144257 /nfs/dbraw/zinc/14/42/57/556144257.db2.gz FYPUZHPBWSDBJM-NUGSKGIGSA-N -1 0 438.887 4.936 50 30 IJEARM CC(C)(C)c1csc(-n2[n-]c(-c3ccccc3)c(N=Nc3ccccc3[N+](=O)[O-])c2=O)n1 ZINC000008398386 556164785 /nfs/dbraw/zinc/16/47/85/556164785.db2.gz FUIJXOHIDRYRPV-NCELDCMTSA-N -1 0 448.508 4.568 50 30 IJEARM CCOc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000008436916 556173700 /nfs/dbraw/zinc/17/37/00/556173700.db2.gz YPUGYEKMGPAKJC-XQGMVTDFSA-N -1 0 446.912 4.679 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1Cl ZINC000009350325 556284340 /nfs/dbraw/zinc/28/43/40/556284340.db2.gz RBGJVPBRNGEWNY-LJQANCHMSA-N -1 0 442.830 4.567 50 30 IJEARM N#Cc1c(SCCC(=O)[O-])nc(-c2ccc(Br)cc2)cc1C(F)(F)F ZINC000004440947 556305581 /nfs/dbraw/zinc/30/55/81/556305581.db2.gz QFTSKBNSXLLDCX-UHFFFAOYSA-N -1 0 431.233 4.968 50 30 IJEARM O=C([O-])c1ccc(Cl)c(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 ZINC000015018747 556487119 /nfs/dbraw/zinc/48/71/19/556487119.db2.gz OMZFSIYFWAAZHV-AWQFTUOYSA-N -1 0 430.760 4.561 50 30 IJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000017015268 556653041 /nfs/dbraw/zinc/65/30/41/556653041.db2.gz MRNQPFGMJFMEPC-ZVBGSRNCSA-N -1 0 439.324 4.822 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000017057882 556654616 /nfs/dbraw/zinc/65/46/16/556654616.db2.gz LEUKCEREMWSKDX-KRWDZBQOSA-N -1 0 425.897 4.591 50 30 IJEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020130747 556987817 /nfs/dbraw/zinc/98/78/17/556987817.db2.gz OLGMQVCKFGLRFD-HXUWFJFHSA-N -1 0 433.847 4.821 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 ZINC000102374204 557320992 /nfs/dbraw/zinc/32/09/92/557320992.db2.gz VBGRUJSMKPQYJT-MRJHHRETSA-N -1 0 436.439 4.536 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102501850 557338419 /nfs/dbraw/zinc/33/84/19/557338419.db2.gz JOXUUAMGHIRBOM-NHFXJNLRSA-N -1 0 433.847 4.665 50 30 IJEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000102594585 557357180 /nfs/dbraw/zinc/35/71/80/557357180.db2.gz VCDMBBYQXKOFMV-ZHHPLPSFSA-N -1 0 447.462 4.859 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102710933 557366487 /nfs/dbraw/zinc/36/64/87/557366487.db2.gz IJSFPSFXZNEQFS-SELCWUDQSA-N -1 0 429.259 4.916 50 30 IJEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102797333 557388702 /nfs/dbraw/zinc/38/87/02/557388702.db2.gz NPOASZLNGVPQFF-YDJIHCHBSA-N -1 0 449.532 4.605 50 30 IJEARM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000102800331 557390157 /nfs/dbraw/zinc/39/01/57/557390157.db2.gz RFWDBCJGSVWHQQ-GHNGSUTGSA-N -1 0 437.496 4.601 50 30 IJEARM CCCC(CCC)N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1[N+](=O)[O-] ZINC000008686837 562962881 /nfs/dbraw/zinc/96/28/81/562962881.db2.gz XKNKXDJRZRSUDI-UHFFFAOYSA-N -1 0 434.518 4.772 50 30 IJEARM CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000101671446 568843717 /nfs/dbraw/zinc/84/37/17/568843717.db2.gz JYVHDSRUOTWITJ-DJKKODMXSA-N -1 0 427.092 4.845 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000252462153 569184653 /nfs/dbraw/zinc/18/46/53/569184653.db2.gz QGJAGPRCAYNSSA-UHFFFAOYSA-N -1 0 440.872 4.562 50 30 IJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N ZINC000002297529 569268376 /nfs/dbraw/zinc/26/83/76/569268376.db2.gz RQECDDZZWYDKRN-SANMLTNESA-N -1 0 434.499 4.848 50 30 IJEARM COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1[O-] ZINC000004150749 569460563 /nfs/dbraw/zinc/46/05/63/569460563.db2.gz BCAIDRBTVVWLQT-BRJLIKDPSA-N -1 0 448.504 4.551 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000008827786 569477705 /nfs/dbraw/zinc/47/77/05/569477705.db2.gz VCSHZOLXJZIYQF-QGZVFWFLSA-N -1 0 433.247 4.974 50 30 IJEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000009088834 569500871 /nfs/dbraw/zinc/50/08/71/569500871.db2.gz BJEQTGXVDHFZGM-OAHLLOKOSA-N -1 0 443.575 4.885 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2OCc2ccccc2Cl)n1 ZINC000009244737 569515133 /nfs/dbraw/zinc/51/51/33/569515133.db2.gz JBSBMIHSPIDVTL-KRWDZBQOSA-N -1 0 440.908 4.717 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000009463653 569537463 /nfs/dbraw/zinc/53/74/63/569537463.db2.gz GKWCXFXKXZTWKZ-IBGZPJMESA-N -1 0 442.830 4.567 50 30 IJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1 ZINC000064796802 518328477 /nfs/dbraw/zinc/32/84/77/518328477.db2.gz DDLALIQBWNKBJT-SFHVURJKSA-N -1 0 433.485 4.608 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(Cl)cc4)c3=O)n2)cc1 ZINC000100341554 523164390 /nfs/dbraw/zinc/16/43/90/523164390.db2.gz PSDQWXWXZIACML-HKOYGPOVSA-N -1 0 425.901 4.663 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000000703344 555543527 /nfs/dbraw/zinc/54/35/27/555543527.db2.gz GXWSTRPEHJODJT-INIZCTEOSA-N -1 0 445.294 4.590 50 30 IJEARM COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c2c1 ZINC000000978946 555592873 /nfs/dbraw/zinc/59/28/73/555592873.db2.gz VGIHHJVFQWGWLE-CQJVDGAYSA-N -1 0 448.500 4.789 50 30 IJEARM COc1cc(/C=N/c2cccc(C(=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008427074 556169371 /nfs/dbraw/zinc/16/93/71/556169371.db2.gz CBSVVLWTFVISRI-WSDLNYQXSA-N -1 0 437.364 4.753 50 30 IJEARM CCc1ccc2c(c1)C(=N[N-]c1nc(-c3ccc(Br)cc3)cs1)C(=O)N2 ZINC000013857155 556321430 /nfs/dbraw/zinc/32/14/30/556321430.db2.gz GYMUYFBHRWBNCN-UHFFFAOYSA-N -1 0 427.327 4.903 50 30 IJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1Br ZINC000013895216 556328543 /nfs/dbraw/zinc/32/85/43/556328543.db2.gz PHVWLACKMJYGDB-DAFNUICNSA-N -1 0 433.309 4.977 50 30 IJEARM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1C ZINC000004481096 556333980 /nfs/dbraw/zinc/33/39/80/556333980.db2.gz DOBHQQMGJVDBDX-YVMONPNESA-N -1 0 440.286 4.896 50 30 IJEARM C=CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000033286870 557064440 /nfs/dbraw/zinc/06/44/40/557064440.db2.gz VBGKMONDAFZWEV-MOSHPQCFSA-N -1 0 439.489 4.585 50 30 IJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(Br)c2)c1 ZINC000009108796 557134960 /nfs/dbraw/zinc/13/49/60/557134960.db2.gz FSZIUAMUSVZXLB-RGVLZGJSSA-N -1 0 433.331 4.660 50 30 IJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000000796062 557204647 /nfs/dbraw/zinc/20/46/47/557204647.db2.gz NWYVXXSFKHTDLG-IBGZPJMESA-N -1 0 432.457 4.686 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000102505558 557339618 /nfs/dbraw/zinc/33/96/18/557339618.db2.gz GVQABCUZZFYYQO-SELCWUDQSA-N -1 0 429.259 4.916 50 30 IJEARM CCc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102677748 557368050 /nfs/dbraw/zinc/36/80/50/557368050.db2.gz MUMWHGALAYFGQK-IDTYTIONSA-N -1 0 443.575 4.510 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104091993 557450050 /nfs/dbraw/zinc/45/00/50/557450050.db2.gz ABQSDRXJEHYBAK-YDJIHCHBSA-N -1 0 434.835 4.875 50 30 IJEARM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1O ZINC000027532573 568863830 /nfs/dbraw/zinc/86/38/30/568863830.db2.gz WUUKUYICDHVGHA-LDADJPATSA-N -1 0 436.533 4.808 50 30 IJEARM CCCCCCCCn1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O ZINC000003251748 569442943 /nfs/dbraw/zinc/44/29/43/569442943.db2.gz BKGCCBJGPZBEAJ-UHFFFAOYSA-N -1 0 431.330 4.780 50 30 IJEARM CC(C)C(=O)NC([N-]c1sc2c(c1C#N)CCCCC2)(C(F)(F)F)C(F)(F)F ZINC000003671510 569456086 /nfs/dbraw/zinc/45/60/86/569456086.db2.gz XOHULKBIWJOYGX-UHFFFAOYSA-N -1 0 427.414 4.894 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000009275754 569518410 /nfs/dbraw/zinc/51/84/10/569518410.db2.gz HANFVKCEVNJZDM-GOSISDBHSA-N -1 0 440.908 4.896 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1Cl ZINC000009334485 569523192 /nfs/dbraw/zinc/52/31/92/569523192.db2.gz YPPYGKBTCHWEMC-HXUWFJFHSA-N -1 0 438.842 4.666 50 30 IJEARM C#CCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000012342645 518264762 /nfs/dbraw/zinc/26/47/62/518264762.db2.gz UFAHVXATRFMFLS-HYARGMPZSA-N -1 0 443.480 4.787 50 30 IJEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1cc(OC)c(OC)cc1Br ZINC000012541783 519079836 /nfs/dbraw/zinc/07/98/36/519079836.db2.gz ASMCRIJRZUBGCJ-UHFFFAOYSA-N -1 0 444.372 4.545 50 30 IJEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2cc(OC)c(OC)cc2[nH]c1=O ZINC000070673587 520009155 /nfs/dbraw/zinc/00/91/55/520009155.db2.gz FHTYFVKAWQOXSA-UHFFFAOYSA-N -1 0 432.561 4.902 50 30 biogenic IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000013387790 527578591 /nfs/dbraw/zinc/57/85/91/527578591.db2.gz SDRXCWPXEGGJHJ-HXUWFJFHSA-N -1 0 445.874 4.702 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000009013159 556241000 /nfs/dbraw/zinc/24/10/00/556241000.db2.gz FVYLAXXGTBMXHZ-OAQYLSRUSA-N -1 0 448.406 4.525 50 30 IJEARM COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)[O-] ZINC000009602046 556302728 /nfs/dbraw/zinc/30/27/28/556302728.db2.gz WISKFHVJUHHXPX-RUZDIDTESA-N -1 0 448.519 4.703 50 30 IJEARM COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)[O-] ZINC000009602045 556302772 /nfs/dbraw/zinc/30/27/72/556302772.db2.gz WISKFHVJUHHXPX-VWLOTQADSA-N -1 0 448.519 4.703 50 30 IJEARM COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000013894078 556328278 /nfs/dbraw/zinc/32/82/78/556328278.db2.gz ASWXZMVWKCEQJX-PSYZWBJOSA-N -1 0 448.500 4.895 50 30 IJEARM C=CCSc1nnc2c(n1)O[C@H](c1c(C)[n-]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100751407 556605479 /nfs/dbraw/zinc/60/54/79/556605479.db2.gz YOQCVGZDLWRBQR-HXUWFJFHSA-N -1 0 444.520 4.520 50 30 IJEARM C/C(=N\N=C1\S[C@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100032613 557238147 /nfs/dbraw/zinc/23/81/47/557238147.db2.gz ZVWUJLFIMHZQIL-KXGJPJIPSA-N -1 0 439.581 4.866 50 30 IJEARM O=C1c2ccccc2CCC1=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100478280 557262021 /nfs/dbraw/zinc/26/20/21/557262021.db2.gz JCAQIVSQZFYPHA-BMRADRMJSA-N -1 0 449.488 4.521 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(Cl)ccc4C)c3=O)n2)cc1 ZINC000100527752 557263548 /nfs/dbraw/zinc/26/35/48/557263548.db2.gz MMLIWTBSECJQIQ-NCELDCMTSA-N -1 0 439.928 4.971 50 30 IJEARM C=CCn1c(=O)c(-c2nc(-c3ccc(F)c(Br)c3)no2)c([O-])c2ccccc21 ZINC000101231566 557263791 /nfs/dbraw/zinc/26/37/91/557263791.db2.gz WEFDBQHPNXAKFW-UHFFFAOYSA-N -1 0 442.244 4.512 50 30 IJEARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101114209 557330140 /nfs/dbraw/zinc/33/01/40/557330140.db2.gz MWNIZSOBRFMPNK-GZTJUZNOSA-N -1 0 441.354 4.980 50 30 IJEARM CCCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)s1 ZINC000102622589 557360017 /nfs/dbraw/zinc/36/00/17/557360017.db2.gz PYOBVJKRFMISNQ-UYTDBDHRSA-N -1 0 441.534 4.650 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102696096 557364591 /nfs/dbraw/zinc/36/45/91/557364591.db2.gz KFBDUFQJFUDAOZ-MRJHHRETSA-N -1 0 436.439 4.537 50 30 IJEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102797336 557388805 /nfs/dbraw/zinc/38/88/05/557388805.db2.gz NPOASZLNGVPQFF-NHFXJNLRSA-N -1 0 449.532 4.605 50 30 IJEARM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102872990 557395881 /nfs/dbraw/zinc/39/58/81/557395881.db2.gz NQHZVVLRZIODJZ-YDJIHCHBSA-N -1 0 434.517 4.785 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4Cl)c3=O)n2)cc1 ZINC000100341499 557400572 /nfs/dbraw/zinc/40/05/72/557400572.db2.gz XKHJJDAXCTZTPM-HKOYGPOVSA-N -1 0 425.901 4.663 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000102878334 557407103 /nfs/dbraw/zinc/40/71/03/557407103.db2.gz ZHRNKKDBIKBEBO-XRNAITRYSA-N -1 0 443.430 4.706 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccco1 ZINC000008837084 562965191 /nfs/dbraw/zinc/96/51/91/562965191.db2.gz MKLJLPCLXLXJEF-GOSISDBHSA-N -1 0 438.411 4.950 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccco1 ZINC000008899841 562965876 /nfs/dbraw/zinc/96/58/76/562965876.db2.gz MKLJLPCLXLXJEF-SFHVURJKSA-N -1 0 438.411 4.950 50 30 IJEARM O=C([O-])C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2 ZINC000252497253 569288046 /nfs/dbraw/zinc/28/80/46/569288046.db2.gz QCHPDXNYVWCQSD-NGMPYOPUSA-N -1 0 439.826 4.803 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000020129877 569335273 /nfs/dbraw/zinc/33/52/73/569335273.db2.gz GAZIEVDIGMRSEF-JOCHJYFZSA-N -1 0 427.456 4.785 50 30 IJEARM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)[O-] ZINC000004028989 569458267 /nfs/dbraw/zinc/45/82/67/569458267.db2.gz WSZZGSWXNSKKNT-LJSGENITSA-N -1 0 431.573 4.727 50 30 biogenic IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008896072 569483889 /nfs/dbraw/zinc/48/38/89/569483889.db2.gz YCCDVMDERNHIMB-NRFANRHFSA-N -1 0 436.439 4.694 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)no1 ZINC000009312678 569521843 /nfs/dbraw/zinc/52/18/43/569521843.db2.gz GGJSGGHKRZVXFJ-OAQYLSRUSA-N -1 0 436.439 4.692 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccco1 ZINC000009353877 569524917 /nfs/dbraw/zinc/52/49/17/569524917.db2.gz URSGVUZKLFITHY-SFHVURJKSA-N -1 0 438.411 4.950 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccco1 ZINC000009353879 569524941 /nfs/dbraw/zinc/52/49/41/569524941.db2.gz URSGVUZKLFITHY-GOSISDBHSA-N -1 0 438.411 4.950 50 30 IJEARM CCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009461133 569537006 /nfs/dbraw/zinc/53/70/06/569537006.db2.gz GXNMVOIXPUFGQF-QFIPXVFZSA-N -1 0 444.443 4.911 50 30 IJEARM Cc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(C(=O)[O-])cc3)nn21 ZINC000009856516 569571618 /nfs/dbraw/zinc/57/16/18/569571618.db2.gz VBMAJFQUKUOABT-NRFANRHFSA-N -1 0 446.532 4.599 50 30 IJEARM CC(C)(C)CC(C)(C)N=C1Nc2ccccc2CN[C@@H]1c1ccccc1S(=O)(=O)[O-] ZINC000085393214 518624844 /nfs/dbraw/zinc/62/48/44/518624844.db2.gz APHMOGYPQLWMDF-HXUWFJFHSA-N -1 0 429.586 4.803 50 30 IJEARM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)[O-])c2)c1O ZINC000013954862 520649466 /nfs/dbraw/zinc/64/94/66/520649466.db2.gz FNGOCVFIYDFOKK-UFWORHAWSA-N -1 0 443.091 4.765 50 30 IJEARM CON=C(C(=O)[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000254646213 523303503 /nfs/dbraw/zinc/30/35/03/523303503.db2.gz PKPGSMOHYWOGJR-UHFFFAOYSA-N -1 0 443.528 4.982 50 30 IJEARM Cc1ccc(C(=O)Nc2cccc(/C=C(/C(=O)C(=O)[O-])c3ccc4ccccc4n3)c2)cc1 ZINC000034890673 526224190 /nfs/dbraw/zinc/22/41/90/526224190.db2.gz JMJNPSUTMGHFRE-CJLVFECKSA-N -1 0 436.467 4.990 50 30 IJEARM O=C([O-])c1cc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)ccc1Cl ZINC000027501334 526341654 /nfs/dbraw/zinc/34/16/54/526341654.db2.gz HBTGQQGYIPGKOY-AWQFTUOYSA-N -1 0 430.760 4.561 50 30 IJEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)c(O)c1 ZINC000005643984 556061294 /nfs/dbraw/zinc/06/12/94/556061294.db2.gz IDZPMJABGRVPPE-OEAKJJBVSA-N -1 0 425.558 4.829 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000006460645 556089594 /nfs/dbraw/zinc/08/95/94/556089594.db2.gz MIESWRGRCHVPBX-HXUWFJFHSA-N -1 0 427.884 4.563 50 30 IJEARM O=C(NC([N-]c1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F)c1ccccc1F ZINC000008445281 556179664 /nfs/dbraw/zinc/17/96/64/556179664.db2.gz ZYHQYLSLMCQUAK-UHFFFAOYSA-N -1 0 441.372 4.824 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008743610 556208142 /nfs/dbraw/zinc/20/81/42/556208142.db2.gz DIJJPGMCGADQCV-JOCHJYFZSA-N -1 0 432.451 4.791 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009041746 556241852 /nfs/dbraw/zinc/24/18/52/556241852.db2.gz AHQGBDMJZUJCCC-INIZCTEOSA-N -1 0 441.490 4.513 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009122230 556247905 /nfs/dbraw/zinc/24/79/05/556247905.db2.gz VRAIJBVXWFUHLF-INIZCTEOSA-N -1 0 441.306 4.689 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000015769241 556549926 /nfs/dbraw/zinc/54/99/26/556549926.db2.gz FNJIMCGDEZLMLF-OTOIZHKDSA-N -1 0 443.430 4.706 50 30 IJEARM Cc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020358444 557011780 /nfs/dbraw/zinc/01/17/80/557011780.db2.gz NMIGIRWMBHLPAF-BKJJUGQFSA-N -1 0 439.467 4.876 50 30 IJEARM Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c(C)n1CC(F)(F)F ZINC000024754809 557133757 /nfs/dbraw/zinc/13/37/57/557133757.db2.gz HWDSUNYEKFOAOQ-UHFFFAOYSA-N -1 0 446.454 4.677 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(Cl)c4C)c3=O)n2)cc1 ZINC000100341463 557258004 /nfs/dbraw/zinc/25/80/04/557258004.db2.gz GYSJVCPAXXCRBC-NCELDCMTSA-N -1 0 439.928 4.971 50 30 IJEARM Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000100532591 557263647 /nfs/dbraw/zinc/26/36/47/557263647.db2.gz YWSMESITVKUUSL-DAFNUICNSA-N -1 0 433.855 4.776 50 30 IJEARM Cc1c(/C(=N/[O-])C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000100103196 557300233 /nfs/dbraw/zinc/30/02/33/557300233.db2.gz MWWJKJPBJOCABZ-PLRJNAJWSA-N -1 0 440.418 4.736 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1ccco1 ZINC000102497195 557336603 /nfs/dbraw/zinc/33/66/03/557336603.db2.gz UFWWXKSLLPAAMM-GHNGSUTGSA-N -1 0 438.411 4.794 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)sc1C ZINC000102536080 557345172 /nfs/dbraw/zinc/34/51/72/557345172.db2.gz TVGDWDDPHYHZSH-GHNGSUTGSA-N -1 0 440.908 4.745 50 30 IJEARM N#Cc1c(=O)[n-]c(SC=C2NC3(CCCC3)Cc3ccccc32)nc1-c1ccccc1 ZINC000100176455 557347666 /nfs/dbraw/zinc/34/76/66/557347666.db2.gz ZVPRWMGXAJYDDS-LTGZKZEYSA-N -1 0 426.545 4.858 50 30 IJEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000102594579 557357188 /nfs/dbraw/zinc/35/71/88/557357188.db2.gz VCDMBBYQXKOFMV-AYWGPLOBSA-N -1 0 447.462 4.859 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102626921 557360411 /nfs/dbraw/zinc/36/04/11/557360411.db2.gz GQWYFYDUNGREQR-NHFXJNLRSA-N -1 0 449.304 4.779 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102610115 557361042 /nfs/dbraw/zinc/36/10/42/557361042.db2.gz AESCCMOHEQYODF-UYTDBDHRSA-N -1 0 441.534 4.603 50 30 IJEARM COc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102716971 557375164 /nfs/dbraw/zinc/37/51/64/557375164.db2.gz PTIIHZGVJZQKFD-LFVOPCPISA-N -1 0 432.457 4.524 50 30 IJEARM COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)N2C)cc1 ZINC000001012343 568651869 /nfs/dbraw/zinc/65/18/69/568651869.db2.gz UGQSOSHHDWXVKT-XJJUFAKPSA-N -1 0 437.304 4.719 50 30 IJEARM CCc1c(C)sc([N-]C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C#N ZINC000001026688 568653513 /nfs/dbraw/zinc/65/35/13/568653513.db2.gz APZLJWNQTINMNG-UHFFFAOYSA-N -1 0 436.381 4.548 50 30 IJEARM COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccc(Br)c3ccccc23)c1 ZINC000334162604 568783753 /nfs/dbraw/zinc/78/37/53/568783753.db2.gz CFUAEKNEGTYILY-NDENLUEZSA-N -1 0 426.266 4.874 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000027023698 568939271 /nfs/dbraw/zinc/93/92/71/568939271.db2.gz GRHWPZYEXDDUMA-INIZCTEOSA-N -1 0 446.315 4.936 50 30 IJEARM Cc1c(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc(-c2nc(-c3ccccc3)cs2)n1C ZINC000065008685 569087797 /nfs/dbraw/zinc/08/77/97/569087797.db2.gz VOSWGJPSNFTCON-UHFFFAOYSA-N -1 0 434.546 4.797 50 30 IJEARM N#Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1 ZINC000252462098 569184519 /nfs/dbraw/zinc/18/45/19/569184519.db2.gz PRXJIVLIFLEXLP-UHFFFAOYSA-N -1 0 448.511 4.901 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 ZINC000009012257 569496536 /nfs/dbraw/zinc/49/65/36/569496536.db2.gz GAJVLYFOTOBSKR-OAHLLOKOSA-N -1 0 443.937 4.696 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000009085927 569500588 /nfs/dbraw/zinc/50/05/88/569500588.db2.gz TXWFDZHNVYVDCR-FQEVSTJZSA-N -1 0 445.475 4.922 50 30 IJEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000009088835 569500884 /nfs/dbraw/zinc/50/08/84/569500884.db2.gz BJEQTGXVDHFZGM-HNNXBMFYSA-N -1 0 443.575 4.885 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 ZINC000009324484 569522699 /nfs/dbraw/zinc/52/26/99/569522699.db2.gz XUEAPCNWRUJFMM-HNNXBMFYSA-N -1 0 443.937 4.696 50 30 IJEARM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009361323 569525890 /nfs/dbraw/zinc/52/58/90/569525890.db2.gz HZWVPTXFVYUZDF-OAQYLSRUSA-N -1 0 436.464 4.928 50 30 IJEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1C#N ZINC000009593099 569550422 /nfs/dbraw/zinc/55/04/22/569550422.db2.gz ZDFGLIPHZWSFNX-UHFFFAOYSA-N -1 0 425.897 4.732 50 30 IJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OC ZINC000015108194 518331467 /nfs/dbraw/zinc/33/14/67/518331467.db2.gz LSAFTZQBCMMEOL-MRXNPFEDSA-N -1 0 433.485 4.608 50 30 IJEARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000009034214 523463261 /nfs/dbraw/zinc/46/32/61/523463261.db2.gz DCWDSMFUKRCKPN-BHGWPJFGSA-N -1 0 432.427 4.943 50 30 IJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012348392 527523307 /nfs/dbraw/zinc/52/33/07/527523307.db2.gz ZFCWBAUEQAGZTB-XMMPIXPASA-N -1 0 443.503 4.517 50 30 IJEARM Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/C(=O)C(=O)[O-])c1ccc2ccccc2n1 ZINC000035074565 527528731 /nfs/dbraw/zinc/52/87/31/527528731.db2.gz GHNCPHZQIWVXTQ-LDADJPATSA-N -1 0 435.842 4.716 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000013387783 527578697 /nfs/dbraw/zinc/57/86/97/527578697.db2.gz DXYINWGOKYZCLM-FQEVSTJZSA-N -1 0 445.874 4.702 50 30 IJEARM O=C([O-])CN1C(=O)C(=C2SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 ZINC000001854680 555720991 /nfs/dbraw/zinc/72/09/91/555720991.db2.gz ZHKDUIWQXHBARQ-PEZBUJJGSA-N -1 0 448.287 4.527 50 30 IJEARM Cc1ccc(S(=O)([O-])=NC(=O)N(C)c2cc(Cl)ccc2C(=O)c2ccccc2)cc1 ZINC000002582433 555788682 /nfs/dbraw/zinc/78/86/82/555788682.db2.gz PHVGWIZGOIMOSJ-UHFFFAOYSA-N -1 0 442.924 4.619 50 30 IJEARM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008743876 556208002 /nfs/dbraw/zinc/20/80/02/556208002.db2.gz ZZRYYUIYFIHXRV-MRXNPFEDSA-N -1 0 425.535 4.680 50 30 IJEARM CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000016267785 556595842 /nfs/dbraw/zinc/59/58/42/556595842.db2.gz OJGDLVSMHUCHBH-PMDYYOJLSA-N -1 0 433.873 4.586 50 30 IJEARM O=C([O-])COc1ccc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 ZINC000019632213 556833114 /nfs/dbraw/zinc/83/31/14/556833114.db2.gz BBIKTZUDPWSDEX-AFUMVMLFSA-N -1 0 440.565 4.903 50 30 IJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2OC)c1 ZINC000009109220 557134948 /nfs/dbraw/zinc/13/49/48/557134948.db2.gz UWIPJQRWTVAEHW-RGVLZGJSSA-N -1 0 433.331 4.660 50 30 IJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000000796058 557204708 /nfs/dbraw/zinc/20/47/08/557204708.db2.gz FVMDWRLTKIQZPO-IBGZPJMESA-N -1 0 432.457 4.686 50 30 IJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102539669 557346647 /nfs/dbraw/zinc/34/66/47/557346647.db2.gz RSYLTSMMKYXRIT-LFVOPCPISA-N -1 0 434.448 4.963 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102874753 557396511 /nfs/dbraw/zinc/39/65/11/557396511.db2.gz MWPHMHTYNMXNTD-SELCWUDQSA-N -1 0 440.908 4.740 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000102890237 557405400 /nfs/dbraw/zinc/40/54/00/557405400.db2.gz YBOSSFRNVPZSBD-MOBKVPTQSA-N -1 0 442.427 4.995 50 30 IJEARM O=C([O-])CCn1cc(/C=C/C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1 ZINC000009403204 562970023 /nfs/dbraw/zinc/97/00/23/562970023.db2.gz RLXSILDRJINLMU-DHZHZOJOSA-N -1 0 425.282 4.683 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Br)c2)no1 ZINC000013127632 562984924 /nfs/dbraw/zinc/98/49/24/562984924.db2.gz ZHLANJWYLHLFNK-SFHVURJKSA-N -1 0 439.265 4.528 50 30 IJEARM CC(C)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000028616592 563059784 /nfs/dbraw/zinc/05/97/84/563059784.db2.gz BQIMMUPCBDQKDK-UHFFFAOYSA-N -1 0 438.940 4.816 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(Br)c1 ZINC000252595043 569193068 /nfs/dbraw/zinc/19/30/68/569193068.db2.gz BXUQZFSVTROSOV-UHFFFAOYSA-N -1 0 440.326 4.763 50 30 IJEARM Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000252614285 569197589 /nfs/dbraw/zinc/19/75/89/569197589.db2.gz JILAUKOCHCJTNO-UHFFFAOYSA-N -1 0 425.208 4.659 50 30 IJEARM N#Cc1c2c(sc1[N-]C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F)CCCC2 ZINC000003669993 569455940 /nfs/dbraw/zinc/45/59/40/569455940.db2.gz WFLNORYFUBPFIA-UHFFFAOYSA-N -1 0 448.392 4.556 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009187640 569510351 /nfs/dbraw/zinc/51/03/51/569510351.db2.gz BGIRUMRKAMFMRA-CQSZACIVSA-N -1 0 447.925 4.598 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000009375089 569527239 /nfs/dbraw/zinc/52/72/39/569527239.db2.gz LUMIBBHBGFVHFO-OAQYLSRUSA-N -1 0 436.439 4.694 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000009463108 569537388 /nfs/dbraw/zinc/53/73/88/569537388.db2.gz GUIUWZXUSKVODN-HXUWFJFHSA-N -1 0 438.842 4.666 50 30 IJEARM C#CCOc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1OCC ZINC000012808916 518320721 /nfs/dbraw/zinc/32/07/21/518320721.db2.gz UQKIKVNBZYTUBL-XMHGGMMESA-N -1 0 442.515 4.720 50 30 IJEARM CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCC(=O)[O-] ZINC000013425223 520634814 /nfs/dbraw/zinc/63/48/14/520634814.db2.gz YAJBDYJTEMAQBU-SXGWCWSVSA-N -1 0 435.295 4.641 50 30 IJEARM CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1Cl ZINC000012285230 521197453 /nfs/dbraw/zinc/19/74/53/521197453.db2.gz YGKTWDFVZZVXMJ-UFWORHAWSA-N -1 0 426.654 4.815 50 30 IJEARM Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\C(=O)C(=O)[O-])c1ccc2ccccc2n1 ZINC000009631607 527529142 /nfs/dbraw/zinc/52/91/42/527529142.db2.gz GHNCPHZQIWVXTQ-PDGQHHTCSA-N -1 0 435.842 4.716 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(Cl)cc2)o1 ZINC000001134129 555646219 /nfs/dbraw/zinc/64/62/19/555646219.db2.gz DAZRZRACPIZQDP-MRXNPFEDSA-N -1 0 443.912 4.999 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(F)cc1Cl ZINC000002791473 556143904 /nfs/dbraw/zinc/14/39/04/556143904.db2.gz BGXOCEFSXVCPLI-LIMNOBDPSA-N -1 0 442.850 4.767 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccs2)cc1 ZINC000008827518 556224530 /nfs/dbraw/zinc/22/45/30/556224530.db2.gz MVTCFDAIYNPEGB-QGZVFWFLSA-N -1 0 426.519 4.776 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000009043034 556242308 /nfs/dbraw/zinc/24/23/08/556242308.db2.gz QZEQDQDERFIUTM-KRWDZBQOSA-N -1 0 425.897 4.591 50 30 IJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 ZINC000009122156 556247745 /nfs/dbraw/zinc/24/77/45/556247745.db2.gz PSENJWHLVKUKJA-LJQANCHMSA-N -1 0 436.464 4.630 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000016944702 556649554 /nfs/dbraw/zinc/64/95/54/556649554.db2.gz FNJIMCGDEZLMLF-MDRMPYQZSA-N -1 0 443.430 4.706 50 30 IJEARM Cc1c(/N=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C ZINC000097964070 556987015 /nfs/dbraw/zinc/98/70/15/556987015.db2.gz QKEDVWBZXBQINQ-MXAYSNPKSA-N -1 0 435.867 4.847 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000102368841 557318268 /nfs/dbraw/zinc/31/82/68/557318268.db2.gz WXRBVCMDSGCNNP-MRJHHRETSA-N -1 0 436.439 4.536 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)o1 ZINC000102483001 557330497 /nfs/dbraw/zinc/33/04/97/557330497.db2.gz LSSLWGZZRFZJLO-LFVOPCPISA-N -1 0 434.448 4.963 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102535796 557345182 /nfs/dbraw/zinc/34/51/82/557345182.db2.gz WQNBPKMNINSFJN-YDJIHCHBSA-N -1 0 438.842 4.509 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102626927 557360310 /nfs/dbraw/zinc/36/03/10/557360310.db2.gz GQWYFYDUNGREQR-YDJIHCHBSA-N -1 0 449.304 4.779 50 30 IJEARM CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102714642 557375006 /nfs/dbraw/zinc/37/50/06/557375006.db2.gz NAGQHJUKYSFJON-MOBKVPTQSA-N -1 0 432.476 4.707 50 30 IJEARM CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102872995 557395843 /nfs/dbraw/zinc/39/58/43/557395843.db2.gz NQHZVVLRZIODJZ-NHFXJNLRSA-N -1 0 434.517 4.785 50 30 IJEARM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102892471 557405670 /nfs/dbraw/zinc/40/56/70/557405670.db2.gz MXVBZEWVZMWVOH-JBCNATCCSA-N -1 0 436.464 4.771 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102930888 557412348 /nfs/dbraw/zinc/41/23/48/557412348.db2.gz AJFFRGMDCJEIRI-WOOAAIBNSA-N -1 0 448.302 4.588 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Br)cc2)no1 ZINC000001450539 568817982 /nfs/dbraw/zinc/81/79/82/568817982.db2.gz XPWAICQSOKBNLQ-GOSISDBHSA-N -1 0 439.265 4.528 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1Br ZINC000252461061 569184573 /nfs/dbraw/zinc/18/45/73/569184573.db2.gz KGPHDLFXLRAAQP-UHFFFAOYSA-N -1 0 440.326 4.763 50 30 IJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N ZINC000002297530 569268364 /nfs/dbraw/zinc/26/83/64/569268364.db2.gz RQECDDZZWYDKRN-AREMUKBSSA-N -1 0 434.499 4.848 50 30 IJEARM Cc1cc([O-])c(C(=O)C2=CSc3nnc(-c4ccc(Cl)cc4)n3N=C2)cc1Cl ZINC000096593777 569401969 /nfs/dbraw/zinc/40/19/69/569401969.db2.gz CHQLQBJOXUFSQZ-UHFFFAOYSA-N -1 0 431.304 4.972 50 30 IJEARM CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(-c4cccc(C(=O)[O-])c4)o2)CC(=O)O3)C1=O ZINC000217912092 569454925 /nfs/dbraw/zinc/45/49/25/569454925.db2.gz MJHBTBNYXGOOFT-MRXNPFEDSA-N -1 0 430.412 4.955 50 30 biogenic IJEARM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)[O-] ZINC000004028990 569458222 /nfs/dbraw/zinc/45/82/22/569458222.db2.gz WSZZGSWXNSKKNT-PQQRUAACSA-N -1 0 431.573 4.727 50 30 biogenic IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2)c1 ZINC000008694898 569470118 /nfs/dbraw/zinc/47/01/18/569470118.db2.gz SUZNQNRXMHUOAS-NSFRLNINSA-N -1 0 425.440 4.567 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc32)n1 ZINC000009244954 569515193 /nfs/dbraw/zinc/51/51/93/569515193.db2.gz IBXFJUJLHBLQED-QGZVFWFLSA-N -1 0 431.473 4.601 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009358130 569525620 /nfs/dbraw/zinc/52/56/20/569525620.db2.gz VMVHMJCPOWVXHA-MOBKVPTQSA-N -1 0 427.456 4.628 50 30 IJEARM CCN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)CCCCc1nc2ccccc2s1 ZINC000062581291 521371956 /nfs/dbraw/zinc/37/19/56/521371956.db2.gz XMQVWNVZTDTCLY-UHFFFAOYSA-N -1 0 431.583 4.733 50 30 IJEARM N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C1=O ZINC000012628268 526735813 /nfs/dbraw/zinc/73/58/13/526735813.db2.gz YCALJELHMLCQMB-JAIQZWGSSA-N -1 0 430.441 4.753 50 30 IJEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000064624355 527551500 /nfs/dbraw/zinc/55/15/00/527551500.db2.gz RARQGXBOCXOJPM-UHFFFAOYSA-N -1 0 446.081 4.783 50 30 in-vitro IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1COc1ccc(Cl)cc1 ZINC000002573502 555788170 /nfs/dbraw/zinc/78/81/70/555788170.db2.gz IPZIADRGVPQARS-NUGSKGIGSA-N -1 0 442.850 4.709 50 30 IJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 ZINC000009122155 556247802 /nfs/dbraw/zinc/24/78/02/556247802.db2.gz PSENJWHLVKUKJA-IBGZPJMESA-N -1 0 436.464 4.630 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000013939978 556337284 /nfs/dbraw/zinc/33/72/84/556337284.db2.gz HZDCSYQAIUKRTE-LYBHJNIJSA-N -1 0 434.481 4.526 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000017057879 556654572 /nfs/dbraw/zinc/65/45/72/556654572.db2.gz LEUKCEREMWSKDX-QGZVFWFLSA-N -1 0 425.897 4.591 50 30 IJEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020130743 556987800 /nfs/dbraw/zinc/98/78/00/556987800.db2.gz OLGMQVCKFGLRFD-FQEVSTJZSA-N -1 0 433.847 4.821 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(Cl)c4)c3=O)n2)cc1 ZINC000100005404 557236894 /nfs/dbraw/zinc/23/68/94/557236894.db2.gz PKNZHLITICNOMN-HKOYGPOVSA-N -1 0 425.901 4.663 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1Br ZINC000100507562 557262933 /nfs/dbraw/zinc/26/29/33/557262933.db2.gz KGPHDLFXLRAAQP-HAVVHWLPSA-N -1 0 440.326 4.763 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cc([N+](=O)[O-])ccc1C ZINC000100149433 557335093 /nfs/dbraw/zinc/33/50/93/557335093.db2.gz IJYBTWBAMKPFDJ-LYBHJNIJSA-N -1 0 434.481 4.526 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1 ZINC000100149851 557335453 /nfs/dbraw/zinc/33/54/53/557335453.db2.gz UESNBZQSBJQYBV-HAVVHWLPSA-N -1 0 440.326 4.763 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccco1 ZINC000102799311 557389417 /nfs/dbraw/zinc/38/94/17/557389417.db2.gz HLDJICZWSGGTPA-GHNGSUTGSA-N -1 0 438.411 4.794 50 30 IJEARM C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Cl ZINC000100316518 557398994 /nfs/dbraw/zinc/39/89/94/557398994.db2.gz GVTWYRYXDIZVLO-UIEPMZJASA-N -1 0 428.897 4.837 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000102878533 557407053 /nfs/dbraw/zinc/40/70/53/557407053.db2.gz SPYLXBKJSBOHEQ-GHNGSUTGSA-N -1 0 426.444 4.664 50 30 IJEARM COc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1[O-] ZINC000252623301 569202050 /nfs/dbraw/zinc/20/20/50/569202050.db2.gz OOGAKGZGIBWSMY-UHFFFAOYSA-N -1 0 432.436 4.934 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 ZINC000009320231 569522567 /nfs/dbraw/zinc/52/25/67/569522567.db2.gz XUEAPCNWRUJFMM-OAHLLOKOSA-N -1 0 443.937 4.696 50 30 IJEARM CCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009461132 569536996 /nfs/dbraw/zinc/53/69/96/569536996.db2.gz GXNMVOIXPUFGQF-JOCHJYFZSA-N -1 0 444.443 4.911 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000009463109 569537338 /nfs/dbraw/zinc/53/73/38/569537338.db2.gz GUIUWZXUSKVODN-FQEVSTJZSA-N -1 0 438.842 4.666 50 30 IJEARM CCCCCc1ccc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000009766124 569566842 /nfs/dbraw/zinc/56/68/42/569566842.db2.gz XAWINPAFSGECEB-IBGZPJMESA-N -1 0 426.538 4.567 50 30 IJEARM COc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])cc(OC)c1OC ZINC000009846044 569570978 /nfs/dbraw/zinc/57/09/78/569570978.db2.gz PACARVNRLCEEEQ-UFWORHAWSA-N -1 0 445.107 4.694 50 30 IJEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013569267 520432671 /nfs/dbraw/zinc/43/26/71/520432671.db2.gz FHFCIGMRDPYLII-NRFANRHFSA-N -1 0 436.439 4.694 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(Cl)ccc4C)c3=O)n2)cc1 ZINC000012462349 523164811 /nfs/dbraw/zinc/16/48/11/523164811.db2.gz MMLIWTBSECJQIQ-PLRJNAJWSA-N -1 0 439.928 4.971 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(Cl)cc2)o1 ZINC000001134128 555646287 /nfs/dbraw/zinc/64/62/87/555646287.db2.gz DAZRZRACPIZQDP-INIZCTEOSA-N -1 0 443.912 4.999 50 30 IJEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000002412019 555777086 /nfs/dbraw/zinc/77/70/86/555777086.db2.gz VPTSNXAYWRELCS-UHFFFAOYSA-N -1 0 429.402 4.664 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008738019 556204759 /nfs/dbraw/zinc/20/47/59/556204759.db2.gz TVVXNFVELUDSKM-OAQYLSRUSA-N -1 0 436.439 4.692 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000017179862 557034101 /nfs/dbraw/zinc/03/41/01/557034101.db2.gz QHFQQZQMMQTSOJ-SFHVURJKSA-N -1 0 426.444 4.821 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069953 557223663 /nfs/dbraw/zinc/22/36/63/557223663.db2.gz DIDIEVUXBIJBPG-IBOXJLQUSA-N -1 0 441.306 4.532 50 30 IJEARM C/C(=N\N=C1\S[C@@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100032610 557237847 /nfs/dbraw/zinc/23/78/47/557237847.db2.gz ZVWUJLFIMHZQIL-ISIJAWMGSA-N -1 0 439.581 4.866 50 30 IJEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000101325238 557273751 /nfs/dbraw/zinc/27/37/51/557273751.db2.gz DHLGFQCUSFMVDE-DPEHCCBOSA-N -1 0 441.559 4.504 50 30 IJEARM COc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000101636267 557291831 /nfs/dbraw/zinc/29/18/31/557291831.db2.gz JUUBZUTTZIXGQK-REZTVBANSA-N -1 0 430.052 4.585 50 30 IJEARM Cc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000100136403 557332864 /nfs/dbraw/zinc/33/28/64/557332864.db2.gz WQPLAGZZCCFATH-AIIPKAINSA-N -1 0 439.467 4.876 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102710115 557367904 /nfs/dbraw/zinc/36/79/04/557367904.db2.gz UZSBBXWOGWIEFH-YDJIHCHBSA-N -1 0 438.867 4.661 50 30 IJEARM CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S/C1=N/c1ccc(OCC)cc1 ZINC000100259737 557395988 /nfs/dbraw/zinc/39/59/88/557395988.db2.gz ASUXVJNCCUDUFT-QIEPSYMVSA-N -1 0 440.521 4.563 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000102882378 557408478 /nfs/dbraw/zinc/40/84/78/557408478.db2.gz KHYSJJMFLSVBOI-LFVOPCPISA-N -1 0 432.457 4.524 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000015859809 563018104 /nfs/dbraw/zinc/01/81/04/563018104.db2.gz LLJNPURKRDSUGG-UHFFFAOYSA-N -1 0 431.304 4.758 50 30 IJEARM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102892473 568621767 /nfs/dbraw/zinc/62/17/67/568621767.db2.gz MXVBZEWVZMWVOH-MRJHHRETSA-N -1 0 436.464 4.771 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)c2ccc(OC(F)(F)F)cc2)nc1-c1cccs1 ZINC000001043119 568654031 /nfs/dbraw/zinc/65/40/31/568654031.db2.gz VAVHHTLUITURBF-UHFFFAOYSA-N -1 0 437.424 4.656 50 30 IJEARM CCc1c(C)sc([N-]C(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)c1C#N ZINC000001087492 568657775 /nfs/dbraw/zinc/65/77/75/568657775.db2.gz DBNIKEJNMMNDDG-UHFFFAOYSA-N -1 0 425.354 4.746 50 30 IJEARM Cc1cc(C)nc(N=C2NC(=O)C[C@H](C(=O)[O-])N2c2ccccc2Sc2ccccc2)n1 ZINC000001312124 568779457 /nfs/dbraw/zinc/77/94/57/568779457.db2.gz GBHOMURKHSDNNW-GOSISDBHSA-N -1 0 447.520 4.552 50 30 IJEARM C=CCOc1cccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000008700685 568815318 /nfs/dbraw/zinc/81/53/18/568815318.db2.gz JBZULFVSTYZJLP-RUZDIDTESA-N -1 0 443.499 4.786 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(Cl)c(C)c1 ZINC000002793090 569421930 /nfs/dbraw/zinc/42/19/30/569421930.db2.gz GRJYKYIIQVXOFN-NUGSKGIGSA-N -1 0 438.887 4.936 50 30 IJEARM CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(-c4ccc(C(=O)[O-])cc4)o2)CC(=O)O3)C1=O ZINC000217745297 569452563 /nfs/dbraw/zinc/45/25/63/569452563.db2.gz XOKQHIMJBVYBBF-MRXNPFEDSA-N -1 0 430.412 4.955 50 30 biogenic IJEARM O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000008985043 569494767 /nfs/dbraw/zinc/49/47/67/569494767.db2.gz NAUVHQRCTDAYDB-ZLWNKQBNSA-N -1 0 445.500 4.550 50 30 IJEARM Cc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c2C#N)cc1 ZINC000009042099 569497649 /nfs/dbraw/zinc/49/76/49/569497649.db2.gz ZQVFBEVQOGXOER-UHFFFAOYSA-N -1 0 444.438 4.779 50 30 IJEARM O=C(CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009850880 569571459 /nfs/dbraw/zinc/57/14/59/569571459.db2.gz UMWCIRXTWCZBJP-LZXMADAPSA-N -1 0 445.500 4.550 50 30 IJEARM C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000100260984 519015630 /nfs/dbraw/zinc/01/56/30/519015630.db2.gz XHOFMZPBRFQJOW-UIEPMZJASA-N -1 0 428.897 4.837 50 30 IJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013569269 520421179 /nfs/dbraw/zinc/42/11/79/520421179.db2.gz FHFCIGMRDPYLII-OAQYLSRUSA-N -1 0 436.439 4.694 50 30 IJEARM COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1CSCC(=O)[O-] ZINC000013134260 523542507 /nfs/dbraw/zinc/54/25/07/523542507.db2.gz ZFLUZVGSZLALOP-ZZXKWVIFSA-N -1 0 438.448 4.519 50 30 IJEARM CN1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)SC1=Nc1ccc(Cl)cc1 ZINC000252624832 523676917 /nfs/dbraw/zinc/67/69/17/523676917.db2.gz PWDOXRGNRNKNJR-QWQVIQCHSA-N -1 0 425.897 4.613 50 30 IJEARM COc1ccccc1C([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000012692202 524334855 /nfs/dbraw/zinc/33/48/55/524334855.db2.gz LDLSCSFQNJXIGM-QGZVFWFLSA-N -1 0 426.881 4.588 50 30 IJEARM CSc1nsc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000012524801 526229281 /nfs/dbraw/zinc/22/92/81/526229281.db2.gz XWVJZBAOSUESID-HNNXBMFYSA-N -1 0 443.937 4.696 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000013387784 527579464 /nfs/dbraw/zinc/57/94/64/527579464.db2.gz DXYINWGOKYZCLM-HXUWFJFHSA-N -1 0 445.874 4.702 50 30 IJEARM O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)[O-])c1 ZINC000001801027 555717044 /nfs/dbraw/zinc/71/70/44/555717044.db2.gz JPPHZHRHGOAYSS-ZLWNKQBNSA-N -1 0 445.500 4.550 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000006460648 556089618 /nfs/dbraw/zinc/08/96/18/556089618.db2.gz MIESWRGRCHVPBX-FQEVSTJZSA-N -1 0 427.884 4.563 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006460120 556089713 /nfs/dbraw/zinc/08/97/13/556089713.db2.gz BOXYWNMSNSGTBA-FQEVSTJZSA-N -1 0 445.874 4.702 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009020013 556241360 /nfs/dbraw/zinc/24/13/60/556241360.db2.gz SITNLGIFDYYOHQ-HXUWFJFHSA-N -1 0 433.847 4.821 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009993272 556320223 /nfs/dbraw/zinc/32/02/23/556320223.db2.gz LCFMRPLHOCNUSK-FQEVSTJZSA-N -1 0 445.874 4.702 50 30 IJEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)c1 ZINC000032916771 556615655 /nfs/dbraw/zinc/61/56/55/556615655.db2.gz QINHDLJJDWNTFM-OVCLIPMQSA-N -1 0 448.298 4.571 50 30 IJEARM CCCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(OCC)cc1 ZINC000252628525 556692840 /nfs/dbraw/zinc/69/28/40/556692840.db2.gz SSEZGAPPASYUHX-AMMNAMIQSA-N -1 0 427.482 4.713 50 30 IJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000000796059 557204722 /nfs/dbraw/zinc/20/47/22/557204722.db2.gz FVMDWRLTKIQZPO-LJQANCHMSA-N -1 0 432.457 4.686 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100149573 557243306 /nfs/dbraw/zinc/24/33/06/557243306.db2.gz QVDSUDISVGFOLQ-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000102368838 557318364 /nfs/dbraw/zinc/31/83/64/557318364.db2.gz WXRBVCMDSGCNNP-JBCNATCCSA-N -1 0 436.439 4.536 50 30 IJEARM Cc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000100136400 557332836 /nfs/dbraw/zinc/33/28/36/557332836.db2.gz WQPLAGZZCCFATH-ZHSJKAEUSA-N -1 0 439.467 4.876 50 30 IJEARM CCOc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)C(=CNc1ccc(C)c(C)c1)C2=O ZINC000100225191 557372221 /nfs/dbraw/zinc/37/22/21/557372221.db2.gz YDZUKXFBZWEOBU-ZZODWALSSA-N -1 0 448.441 4.623 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102799053 557389504 /nfs/dbraw/zinc/38/95/04/557389504.db2.gz JBSLRUBJWYHTCM-SELCWUDQSA-N -1 0 440.908 4.822 50 30 IJEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2cccc(Cl)c2)nc1-c1ccc(Cl)cc1 ZINC000015859817 563018061 /nfs/dbraw/zinc/01/80/61/563018061.db2.gz QCUMFHHCRDZVKR-UHFFFAOYSA-N -1 0 431.304 4.758 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(Cl)ccc4C)c3=O)n2)cc1 ZINC000252461442 569184564 /nfs/dbraw/zinc/18/45/64/569184564.db2.gz MMLIWTBSECJQIQ-UHFFFAOYSA-N -1 0 439.928 4.971 50 30 IJEARM O=C(Nc1cccc(N=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1)c1ccco1 ZINC000252616911 569197699 /nfs/dbraw/zinc/19/76/99/569197699.db2.gz KIIVOKBHPXWYFC-UHFFFAOYSA-N -1 0 430.214 4.659 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000020029574 569332442 /nfs/dbraw/zinc/33/24/42/569332442.db2.gz FNJIMCGDEZLMLF-FRHQNKJESA-N -1 0 443.430 4.706 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000020129875 569335350 /nfs/dbraw/zinc/33/53/50/569335350.db2.gz GAZIEVDIGMRSEF-QFIPXVFZSA-N -1 0 427.456 4.785 50 30 IJEARM COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2c1CCCC2 ZINC000004150701 569460581 /nfs/dbraw/zinc/46/05/81/569460581.db2.gz ITQFIIWBZMNAPV-UFWORHAWSA-N -1 0 439.287 4.540 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009008447 569496158 /nfs/dbraw/zinc/49/61/58/569496158.db2.gz OVMQLEUSGHEIMQ-INIZCTEOSA-N -1 0 441.490 4.513 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009110420 569502202 /nfs/dbraw/zinc/50/22/02/569502202.db2.gz CHYGGQOOZKMRHY-NRFANRHFSA-N -1 0 431.419 4.615 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(Cl)c4C)c3=O)n2)cc1 ZINC000012275683 523165018 /nfs/dbraw/zinc/16/50/18/523165018.db2.gz GYSJVCPAXXCRBC-PLRJNAJWSA-N -1 0 439.928 4.971 50 30 IJEARM N#C[C@@H](c1ccc(Cl)cc1)c1cc(F)c(S(=O)(=O)[N-]c2nccs2)cc1F ZINC000097757557 526496484 /nfs/dbraw/zinc/49/64/84/526496484.db2.gz HMAUHYFQAUGNEP-ZDUSSCGKSA-N -1 0 425.869 4.531 50 30 IJEARM O=C([O-])c1ccc(N2C(=O)C[C@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000008442669 556177319 /nfs/dbraw/zinc/17/73/19/556177319.db2.gz DGHZMBHUUITTPP-FQEVSTJZSA-N -1 0 445.500 4.550 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009993270 556320231 /nfs/dbraw/zinc/32/02/31/556320231.db2.gz LCFMRPLHOCNUSK-HXUWFJFHSA-N -1 0 445.874 4.702 50 30 IJEARM O=C([O-])COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000015018515 556487109 /nfs/dbraw/zinc/48/71/09/556487109.db2.gz QORPWBHASHWDAW-PSYZWBJOSA-N -1 0 430.485 4.959 50 30 IJEARM O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000013154994 556493304 /nfs/dbraw/zinc/49/33/04/556493304.db2.gz DGHZMBHUUITTPP-HXUWFJFHSA-N -1 0 445.500 4.550 50 30 IJEARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000100552412 556547303 /nfs/dbraw/zinc/54/73/03/556547303.db2.gz POZFDYBFLZMKMG-YBEGLDIGSA-N -1 0 427.327 4.589 50 30 IJEARM O=C([O-])c1ccccc1NC1=C(I)C(=O)C[C@@H](c2ccccc2)C1 ZINC000033749726 556567409 /nfs/dbraw/zinc/56/74/09/556567409.db2.gz XNJIWPLUEHLKNY-ZDUSSCGKSA-N -1 0 433.245 4.590 50 30 IJEARM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000096298928 557194698 /nfs/dbraw/zinc/19/46/98/557194698.db2.gz VSABCQWFCNSOKP-NRFANRHFSA-N -1 0 442.512 4.638 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102501857 557338445 /nfs/dbraw/zinc/33/84/45/557338445.db2.gz JOXUUAMGHIRBOM-YDJIHCHBSA-N -1 0 433.847 4.665 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102799051 557389490 /nfs/dbraw/zinc/38/94/90/557389490.db2.gz JBSLRUBJWYHTCM-GHNGSUTGSA-N -1 0 440.908 4.822 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000104185309 557452472 /nfs/dbraw/zinc/45/24/72/557452472.db2.gz NWPZJKBQMUZBSZ-WOOAAIBNSA-N -1 0 433.533 4.770 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000001450538 568817989 /nfs/dbraw/zinc/81/79/89/568817989.db2.gz XPWAICQSOKBNLQ-SFHVURJKSA-N -1 0 439.265 4.528 50 30 IJEARM Fc1cccc(Cl)c1COc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000001918448 568922833 /nfs/dbraw/zinc/92/28/33/568922833.db2.gz DPGJRPCFUQKZTD-LIMNOBDPSA-N -1 0 430.814 4.839 50 30 IJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1Br ZINC000252462038 569184517 /nfs/dbraw/zinc/18/45/17/569184517.db2.gz PHVWLACKMJYGDB-UHFFFAOYSA-N -1 0 433.309 4.977 50 30 IJEARM CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000020102542 569333933 /nfs/dbraw/zinc/33/39/33/569333933.db2.gz VXNKEZJRXSQNOL-FQEVSTJZSA-N -1 0 427.884 4.516 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2)c1 ZINC000008694897 569470150 /nfs/dbraw/zinc/47/01/50/569470150.db2.gz SUZNQNRXMHUOAS-WOOPDLCSSA-N -1 0 425.440 4.567 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)sc1C ZINC000008816859 569476813 /nfs/dbraw/zinc/47/68/13/569476813.db2.gz XZAXQYORCSJXNM-GOSISDBHSA-N -1 0 440.908 4.902 50 30 IJEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)[n-]c(=O)c2C#N)cc1 ZINC000009042089 569497664 /nfs/dbraw/zinc/49/76/64/569497664.db2.gz APFAIHADUJGFEX-UHFFFAOYSA-N -1 0 444.438 4.779 50 30 IJEARM CSc1nsc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000012524802 526229839 /nfs/dbraw/zinc/22/98/39/526229839.db2.gz XWVJZBAOSUESID-OAHLLOKOSA-N -1 0 443.937 4.696 50 30 IJEARM Cc1csc2c1ncnc2N=NCc1cc(Br)cc(Br)c1[O-] ZINC000020615377 526449444 /nfs/dbraw/zinc/44/94/44/526449444.db2.gz XZQNJVNYDNURJC-RMOCHZDMSA-N -1 0 442.136 4.676 50 30 IJEARM N#Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1 ZINC000008398083 526714129 /nfs/dbraw/zinc/71/41/29/526714129.db2.gz PRXJIVLIFLEXLP-FAJYDZGRSA-N -1 0 448.511 4.901 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000006460112 556089678 /nfs/dbraw/zinc/08/96/78/556089678.db2.gz BOXYWNMSNSGTBA-HXUWFJFHSA-N -1 0 445.874 4.702 50 30 IJEARM Cc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006459734 556089690 /nfs/dbraw/zinc/08/96/90/556089690.db2.gz AZGFIOJAYMTYNX-KROBSHITSA-N -1 0 433.504 4.618 50 30 IJEARM O=C([N-]c1c(F)c(F)cc(F)c1F)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000002778872 556141327 /nfs/dbraw/zinc/14/13/27/556141327.db2.gz RIVTXPGYBXCUEQ-UHFFFAOYSA-N -1 0 444.266 4.817 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 ZINC000008739967 556206195 /nfs/dbraw/zinc/20/61/95/556206195.db2.gz MVBZNULTLFVKRW-IBGZPJMESA-N -1 0 438.480 4.852 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccs2)cc1 ZINC000008827519 556224615 /nfs/dbraw/zinc/22/46/15/556224615.db2.gz MVTCFDAIYNPEGB-KRWDZBQOSA-N -1 0 426.519 4.776 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1Cl ZINC000009350326 556284379 /nfs/dbraw/zinc/28/43/79/556284379.db2.gz RBGJVPBRNGEWNY-IBGZPJMESA-N -1 0 442.830 4.567 50 30 IJEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@@H](C)Cc4ccc(C(C)(C)C)cc4)c3=O)c2c1 ZINC000013773906 556306291 /nfs/dbraw/zinc/30/62/91/556306291.db2.gz HAINSANGAJRNQK-IXORVSQSSA-N -1 0 432.524 4.602 50 30 IJEARM COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2N=Nc2cccc(C(F)(F)F)c2)cc1 ZINC000013809863 556311531 /nfs/dbraw/zinc/31/15/31/556311531.db2.gz AENRYIMACPAIIL-HFTWOUSFSA-N -1 0 438.409 4.933 50 30 IJEARM CCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c([O-])c2ccccc21 ZINC000100731438 556658513 /nfs/dbraw/zinc/65/85/13/556658513.db2.gz ZPJJVQCYQUEKTR-UHFFFAOYSA-N -1 0 442.537 4.778 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000100149596 557243346 /nfs/dbraw/zinc/24/33/46/557243346.db2.gz QGJAGPRCAYNSSA-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(Br)c1 ZINC000100211495 557247877 /nfs/dbraw/zinc/24/78/77/557247877.db2.gz BXUQZFSVTROSOV-HAVVHWLPSA-N -1 0 440.326 4.763 50 30 IJEARM COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2N=Nc2cccc(C(F)(F)F)c2)cc1 ZINC000102413835 557321721 /nfs/dbraw/zinc/32/17/21/557321721.db2.gz AENRYIMACPAIIL-SGWCAAJKSA-N -1 0 438.409 4.933 50 30 IJEARM Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102539677 557346631 /nfs/dbraw/zinc/34/66/31/557346631.db2.gz RSYLTSMMKYXRIT-WOOAAIBNSA-N -1 0 434.448 4.963 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102710109 557368078 /nfs/dbraw/zinc/36/80/78/557368078.db2.gz UZSBBXWOGWIEFH-NHFXJNLRSA-N -1 0 438.867 4.661 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102798588 557389443 /nfs/dbraw/zinc/38/94/43/557389443.db2.gz LWTXCJQENKKRSM-NXLSWJSLSA-N -1 0 443.499 4.855 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102799691 557389693 /nfs/dbraw/zinc/38/96/93/557389693.db2.gz UWHFKUQQWALXBX-SELCWUDQSA-N -1 0 440.908 4.822 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100527845 557419553 /nfs/dbraw/zinc/41/95/53/557419553.db2.gz YAXXFJGEJLUTLT-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000104093245 557450037 /nfs/dbraw/zinc/45/00/37/557450037.db2.gz IDVCDEYAMYUPJG-ZHHPLPSFSA-N -1 0 429.472 4.639 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104091996 557450099 /nfs/dbraw/zinc/45/00/99/557450099.db2.gz ABQSDRXJEHYBAK-NHFXJNLRSA-N -1 0 434.835 4.875 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000104099491 557450134 /nfs/dbraw/zinc/45/01/34/557450134.db2.gz XQSPSXWFJGKCJV-YDJIHCHBSA-N -1 0 434.835 4.875 50 30 IJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000104136394 557451022 /nfs/dbraw/zinc/45/10/22/557451022.db2.gz BTXXEIQRRMUCAU-HOGKFDNTSA-N -1 0 449.890 4.984 50 30 IJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001450444 568817996 /nfs/dbraw/zinc/81/79/96/568817996.db2.gz OKRCPKDICPUHSL-FQEVSTJZSA-N -1 0 438.867 4.818 50 30 IJEARM C[P@](=O)([O-])O[C@@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000245380734 568915365 /nfs/dbraw/zinc/91/53/65/568915365.db2.gz JDVXCRPTWFZAGI-UFBFGSQYSA-N -1 0 432.175 4.754 50 30 IJEARM CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000001922573 568923343 /nfs/dbraw/zinc/92/33/43/568923343.db2.gz RQRAJEAWLDYHJI-FSJBWODESA-N -1 0 447.407 4.833 50 30 IJEARM CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042060 569497692 /nfs/dbraw/zinc/49/76/92/569497692.db2.gz DJSQDLHVMBRJPV-HNNXBMFYSA-N -1 0 432.549 4.553 50 30 IJEARM CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000009305558 569521274 /nfs/dbraw/zinc/52/12/74/569521274.db2.gz FNGNVAVBZHWYQI-JSDDMWTDSA-N -1 0 431.311 4.771 50 30 IJEARM O=C(CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009850879 569571433 /nfs/dbraw/zinc/57/14/33/569571433.db2.gz UMWCIRXTWCZBJP-TVZLLBDRSA-N -1 0 445.500 4.550 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012403900 520898746 /nfs/dbraw/zinc/89/87/46/520898746.db2.gz QVDSUDISVGFOLQ-QJOMJCCJSA-N -1 0 440.872 4.562 50 30 IJEARM COc1cc(C(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)ccc1OCC(=O)[O-] ZINC000013365448 522049797 /nfs/dbraw/zinc/04/97/97/522049797.db2.gz QRGJPMKTJTWQHZ-FNORWQNLSA-N -1 0 434.872 4.504 50 30 IJEARM COc1ccccc1C([O-])=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1 ZINC000012692207 524336418 /nfs/dbraw/zinc/33/64/18/524336418.db2.gz LDLSCSFQNJXIGM-KRWDZBQOSA-N -1 0 426.881 4.588 50 30 IJEARM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 ZINC000013691334 524805433 /nfs/dbraw/zinc/80/54/33/524805433.db2.gz OZNXCOIHYULFSM-INIZCTEOSA-N -1 0 441.534 4.515 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc32)n1 ZINC000009244955 526401141 /nfs/dbraw/zinc/40/11/41/526401141.db2.gz IBXFJUJLHBLQED-KRWDZBQOSA-N -1 0 431.473 4.601 50 30 IJEARM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)cc1 ZINC000001059632 555615792 /nfs/dbraw/zinc/61/57/92/555615792.db2.gz PKNRFICNIYWYKY-UHFFFAOYSA-N -1 0 439.924 4.768 50 30 IJEARM O=C([O-])CN1C(=O)C(=C2SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 ZINC000001266789 555688389 /nfs/dbraw/zinc/68/83/89/555688389.db2.gz ZHKDUIWQXHBARQ-JQIJEIRASA-N -1 0 448.287 4.527 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008837556 556226061 /nfs/dbraw/zinc/22/60/61/556226061.db2.gz XPVFLNWPZKNUMS-GOSISDBHSA-N -1 0 440.908 4.978 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009274206 556271730 /nfs/dbraw/zinc/27/17/30/556271730.db2.gz XKJKSUIBGDRIEM-GOSISDBHSA-N -1 0 440.908 4.978 50 30 IJEARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000009972304 556319839 /nfs/dbraw/zinc/31/98/39/556319839.db2.gz JDYBYIQHSNNLSZ-JKHIYUEESA-N -1 0 432.427 4.984 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(Cl)cc4)c3=O)n2)cc1 ZINC000013893793 556328228 /nfs/dbraw/zinc/32/82/28/556328228.db2.gz PSDQWXWXZIACML-MOHJPFBDSA-N -1 0 425.901 4.663 50 30 IJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(Br)c2)cc1 ZINC000017017049 556653396 /nfs/dbraw/zinc/65/33/96/556653396.db2.gz JODFVTNPUPIRSZ-RGVLZGJSSA-N -1 0 433.331 4.660 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000000796048 557204770 /nfs/dbraw/zinc/20/47/70/557204770.db2.gz YJBUREUTFTUJOY-SFHVURJKSA-N -1 0 436.445 4.582 50 30 IJEARM CCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102552101 557358495 /nfs/dbraw/zinc/35/84/95/557358495.db2.gz QHCGQWKEZYLONQ-HOGKFDNTSA-N -1 0 444.443 4.754 50 30 IJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102715382 557374843 /nfs/dbraw/zinc/37/48/43/557374843.db2.gz VEMGJBFFOOHGIA-JBCNATCCSA-N -1 0 436.439 4.537 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1C ZINC000102798409 557389154 /nfs/dbraw/zinc/38/91/54/557389154.db2.gz OODROGNURHHGIF-GHNGSUTGSA-N -1 0 440.908 4.740 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000102860580 557401062 /nfs/dbraw/zinc/40/10/62/557401062.db2.gz STGDWCHDFZZSSI-GHNGSUTGSA-N -1 0 426.444 4.664 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Br)c2)no1 ZINC000013127633 562984928 /nfs/dbraw/zinc/98/49/28/562984928.db2.gz ZHLANJWYLHLFNK-GOSISDBHSA-N -1 0 439.265 4.528 50 30 IJEARM CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)SC1=Nc1ccc(OCC)cc1 ZINC000252620603 569199330 /nfs/dbraw/zinc/19/93/30/569199330.db2.gz MHSIXVGBAUAYQV-ZOAXWHFDSA-N -1 0 440.521 4.563 50 30 IJEARM O=c1c(N=Nc2cccc3ccccc32)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000027496988 569215791 /nfs/dbraw/zinc/21/57/91/569215791.db2.gz KQEKOZKZFPKCIW-PNHLSOANSA-N -1 0 435.443 4.967 50 30 IJEARM CCOC(=O)C(C(=S)Nc1ccccc1)=C([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000002275348 569217897 /nfs/dbraw/zinc/21/78/97/569217897.db2.gz QQBJDQSQFFVKKM-ICFOKQHNSA-N -1 0 441.292 4.901 50 30 IJEARM N#Cc1c2c(sc1[N-]C(NC(=O)c1ccco1)(C(F)(F)F)C(F)(F)F)CCCC2 ZINC000004208929 569460974 /nfs/dbraw/zinc/46/09/74/569460974.db2.gz BRBNPKMMJYUUNN-UHFFFAOYSA-N -1 0 437.365 4.754 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009045402 569498043 /nfs/dbraw/zinc/49/80/43/569498043.db2.gz ORLGUUYLGBZGDC-FQEVSTJZSA-N -1 0 446.484 4.989 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc3ccccc32)s1 ZINC000009085926 569500545 /nfs/dbraw/zinc/50/05/45/569500545.db2.gz TXWFDZHNVYVDCR-HXUWFJFHSA-N -1 0 445.475 4.922 50 30 IJEARM CCCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)s1 ZINC000009089581 569500910 /nfs/dbraw/zinc/50/09/10/569500910.db2.gz RJGSBVXTPFVFLL-INIZCTEOSA-N -1 0 441.534 4.806 50 30 IJEARM N#Cc1cccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1 ZINC000009128391 569505357 /nfs/dbraw/zinc/50/53/57/569505357.db2.gz SOGDICVPLZYYKB-UHFFFAOYSA-N -1 0 446.315 4.918 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000009192243 569510762 /nfs/dbraw/zinc/51/07/62/569510762.db2.gz MAVKOCWDHSUHCJ-VTJDKEBTSA-N -1 0 443.430 4.706 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2OCc2ccccc2Cl)n1 ZINC000009244738 569515128 /nfs/dbraw/zinc/51/51/28/569515128.db2.gz JBSBMIHSPIDVTL-QGZVFWFLSA-N -1 0 440.908 4.717 50 30 IJEARM COc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009462084 569537202 /nfs/dbraw/zinc/53/72/02/569537202.db2.gz QWBZSYOJOIJHHU-LJQANCHMSA-N -1 0 432.457 4.681 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 ZINC000009462211 569537215 /nfs/dbraw/zinc/53/72/15/569537215.db2.gz XVPYWTLIHSWIOJ-GOSISDBHSA-N -1 0 439.265 4.528 50 30 IJEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c(O)c1 ZINC000009087714 520884322 /nfs/dbraw/zinc/88/43/22/520884322.db2.gz VBOKHRNWGXAGRE-CIAFOILYSA-N -1 0 446.374 4.804 50 30 IJEARM COc1cc(/C=C/C(=O)c2cc(Cl)cc(Br)c2[O-])cc(OC)c1OC ZINC000035302793 521938519 /nfs/dbraw/zinc/93/85/19/521938519.db2.gz HNYMRQBWNRUCOR-SNAWJCMRSA-N -1 0 427.678 4.730 50 30 IJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000009013160 524386533 /nfs/dbraw/zinc/38/65/33/524386533.db2.gz FVYLAXXGTBMXHZ-NRFANRHFSA-N -1 0 448.406 4.525 50 30 IJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000012275832 524914449 /nfs/dbraw/zinc/91/44/49/524914449.db2.gz HPYJWAIJMQGOPD-DAFNUICNSA-N -1 0 433.855 4.776 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008970012 526227894 /nfs/dbraw/zinc/22/78/94/526227894.db2.gz ICMMANIUIGWKLJ-INIZCTEOSA-N -1 0 441.534 4.759 50 30 IJEARM N#Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000012377010 526641622 /nfs/dbraw/zinc/64/16/22/526641622.db2.gz BPVJIQZJAUXMPR-BYNJWEBRSA-N -1 0 448.511 4.901 50 30 IJEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000001035376 555607709 /nfs/dbraw/zinc/60/77/09/555607709.db2.gz HPPOJAVNGWJHQO-YDZHTSKRSA-N -1 0 429.534 4.799 50 30 IJEARM O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)[O-])c1 ZINC000001807535 555717584 /nfs/dbraw/zinc/71/75/84/555717584.db2.gz JPPHZHRHGOAYSS-FDHBPBSMSA-N -1 0 445.500 4.550 50 30 IJEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)c1 ZINC000002381248 555774327 /nfs/dbraw/zinc/77/43/27/555774327.db2.gz OGLFXQNZEQCOMI-KEBDBYFISA-N -1 0 433.331 4.745 50 30 IJEARM C=CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000002572448 555788255 /nfs/dbraw/zinc/78/82/55/555788255.db2.gz AQUXDQFCBLRIRE-RUZDIDTESA-N -1 0 443.499 4.786 50 30 IJEARM O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000002790303 556139675 /nfs/dbraw/zinc/13/96/75/556139675.db2.gz ZOAUQLKCUHOKHR-UHFFFAOYSA-N -1 0 428.214 4.552 50 30 IJEARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100931100 557202456 /nfs/dbraw/zinc/20/24/56/557202456.db2.gz MWNIZSOBRFMPNK-BOPFTXTBSA-N -1 0 441.354 4.980 50 30 IJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000101231614 557264064 /nfs/dbraw/zinc/26/40/64/557264064.db2.gz MZRRHVLYVIRWBQ-HVESIFNPSA-N -1 0 432.701 4.710 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 ZINC000102369105 557318786 /nfs/dbraw/zinc/31/87/86/557318786.db2.gz IAUQXWDJDFJBGH-WOOAAIBNSA-N -1 0 438.480 4.696 50 30 IJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000100149777 557335378 /nfs/dbraw/zinc/33/53/78/557335378.db2.gz GHYSABJZRMGCFJ-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102515159 557350761 /nfs/dbraw/zinc/35/07/61/557350761.db2.gz RHVYBLOTRIPGQI-MOBKVPTQSA-N -1 0 435.907 4.951 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102526084 557353422 /nfs/dbraw/zinc/35/34/22/557353422.db2.gz QWLJMEJVNWTCKM-YDJIHCHBSA-N -1 0 427.928 4.706 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000102697558 557365004 /nfs/dbraw/zinc/36/50/04/557365004.db2.gz JMEKKGMBZSPFDF-GHNGSUTGSA-N -1 0 429.259 4.916 50 30 IJEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000102801735 557390942 /nfs/dbraw/zinc/39/09/42/557390942.db2.gz DUPQARZSTSKFSM-ZHHPLPSFSA-N -1 0 429.472 4.639 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102801952 557391007 /nfs/dbraw/zinc/39/10/07/557391007.db2.gz DOCOBSOWSRBCBT-NHFXJNLRSA-N -1 0 434.835 4.875 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102871427 557395866 /nfs/dbraw/zinc/39/58/66/557395866.db2.gz QSQYGJQYAYILDM-NDNCKPOYSA-N -1 0 443.430 4.706 50 30 IJEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000100342957 557400516 /nfs/dbraw/zinc/40/05/16/557400516.db2.gz JDMVZAGZZJSUHH-AYWGPLOBSA-N -1 0 427.456 4.524 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102930890 557412255 /nfs/dbraw/zinc/41/22/55/557412255.db2.gz AJFFRGMDCJEIRI-LFVOPCPISA-N -1 0 448.302 4.588 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000104185312 557452512 /nfs/dbraw/zinc/45/25/12/557452512.db2.gz NWPZJKBQMUZBSZ-LFVOPCPISA-N -1 0 433.533 4.770 50 30 IJEARM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)Cc1ccn(-c2ccc(F)cc2)n1 ZINC000084190078 568796072 /nfs/dbraw/zinc/79/60/72/568796072.db2.gz UDQHDNOTTRQFJE-UHFFFAOYSA-N -1 0 429.517 4.505 50 30 IJEARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(NC(=O)c4ccc(C#N)cc4)cc3s2)cc1 ZINC000015729291 568813463 /nfs/dbraw/zinc/81/34/63/568813463.db2.gz SBCAPGVJHZDEQF-UHFFFAOYSA-N -1 0 448.529 4.530 50 30 IJEARM Cc1ccc(-c2nc(C#N)c(S(=O)(=O)[N-][C@H](C)c3cccc(C(F)(F)F)c3)o2)cc1 ZINC000170623674 569148250 /nfs/dbraw/zinc/14/82/50/569148250.db2.gz XMGQPKRNRSWBHY-CYBMUJFWSA-N -1 0 435.427 4.580 50 30 IJEARM C=CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252636340 569208039 /nfs/dbraw/zinc/20/80/39/569208039.db2.gz XHOFMZPBRFQJOW-DDOGFQLYSA-N -1 0 428.897 4.837 50 30 IJEARM COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4cccc(C(=O)[O-])c4)N(C)C3=O)c2c1 ZINC000002236025 569212257 /nfs/dbraw/zinc/21/22/57/569212257.db2.gz DIVNGQWQAKVBII-CQJVDGAYSA-N -1 0 448.500 4.789 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008896066 569483878 /nfs/dbraw/zinc/48/38/78/569483878.db2.gz YCCDVMDERNHIMB-OAQYLSRUSA-N -1 0 436.439 4.694 50 30 IJEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009085896 569500558 /nfs/dbraw/zinc/50/05/58/569500558.db2.gz XMBSGBFEVDOTNX-NRFANRHFSA-N -1 0 432.407 4.825 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009120724 569503948 /nfs/dbraw/zinc/50/39/48/569503948.db2.gz GRMWCDDKXIKUFV-INIZCTEOSA-N -1 0 446.315 4.936 50 30 IJEARM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009242907 569514782 /nfs/dbraw/zinc/51/47/82/569514782.db2.gz XZSIRMAQUHRPTF-OAQYLSRUSA-N -1 0 436.464 4.846 50 30 IJEARM CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009272446 569517955 /nfs/dbraw/zinc/51/79/55/569517955.db2.gz ISQFKFNLCRZKDS-HSZRJFAPSA-N -1 0 429.472 4.877 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)no1 ZINC000009312679 569521965 /nfs/dbraw/zinc/52/19/65/569521965.db2.gz GGJSGGHKRZVXFJ-NRFANRHFSA-N -1 0 436.439 4.692 50 30 IJEARM CCc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009446994 569536005 /nfs/dbraw/zinc/53/60/05/569536005.db2.gz XZDFHKITMDFRAG-HNNXBMFYSA-N -1 0 443.575 4.667 50 30 IJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1 ZINC000064796807 518331623 /nfs/dbraw/zinc/33/16/23/518331623.db2.gz DDLALIQBWNKBJT-GOSISDBHSA-N -1 0 433.485 4.608 50 30 IJEARM C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)c1 ZINC000064797158 518334010 /nfs/dbraw/zinc/33/40/10/518334010.db2.gz CBABWOUHKSNDJD-GOSISDBHSA-N -1 0 433.485 4.608 50 30 IJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4Cl)c3=O)n2)cc1 ZINC000012275633 523164706 /nfs/dbraw/zinc/16/47/06/523164706.db2.gz XKHJJDAXCTZTPM-MOHJPFBDSA-N -1 0 425.901 4.663 50 30 IJEARM Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(C(=O)[O-])cc4)nn32)cc1 ZINC000009856503 525986610 /nfs/dbraw/zinc/98/66/10/525986610.db2.gz SCHYXUWIRBSFOK-NRFANRHFSA-N -1 0 446.532 4.599 50 30 IJEARM Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1 ZINC000021991814 527541015 /nfs/dbraw/zinc/54/10/15/527541015.db2.gz XEZIFGWTSLOMMT-MEFGMAGPSA-N -1 0 429.501 4.523 50 30 IJEARM O=C([O-])COc1cccc2c1CCC=C2CCO/N=C(\c1ccccc1)c1cccnc1 ZINC000001540931 527619611 /nfs/dbraw/zinc/61/96/11/527619611.db2.gz WBBLIRPKRKYMTD-BYCLXTJYSA-N -1 0 428.488 4.734 50 30 in-vitro IJEARM N#C/C(=N\[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cccs1 ZINC000002152261 555749997 /nfs/dbraw/zinc/74/99/97/555749997.db2.gz GGDZENSMYBGDSA-FOKLQQMPSA-N -1 0 427.351 4.509 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 ZINC000008738157 556205034 /nfs/dbraw/zinc/20/50/34/556205034.db2.gz MVBZNULTLFVKRW-LJQANCHMSA-N -1 0 438.480 4.852 50 30 IJEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)c1 ZINC000013801979 556310479 /nfs/dbraw/zinc/31/04/79/556310479.db2.gz QINHDLJJDWNTFM-NVNXTCNLSA-N -1 0 448.298 4.571 50 30 IJEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H](C)Cc4ccc(C(C)(C)C)cc4)c3=O)c2c1 ZINC000017112224 556667848 /nfs/dbraw/zinc/66/78/48/556667848.db2.gz HAINSANGAJRNQK-NXYZXBHKSA-N -1 0 432.524 4.602 50 30 IJEARM O=[N+]([O-])c1cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c([O-])c([N+](=O)[O-])c1 ZINC000014923772 557121688 /nfs/dbraw/zinc/12/16/88/557121688.db2.gz CGIXTGWZJJOAEJ-FBHDLOMBSA-N -1 0 436.405 4.942 50 30 IJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102530355 557342645 /nfs/dbraw/zinc/34/26/45/557342645.db2.gz TVKSCAWUSKTCBO-GROYHEBESA-N -1 0 440.710 4.715 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl ZINC000102535789 557345215 /nfs/dbraw/zinc/34/52/15/557345215.db2.gz WQNBPKMNINSFJN-NHFXJNLRSA-N -1 0 438.842 4.509 50 30 IJEARM COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 ZINC000102725837 557369977 /nfs/dbraw/zinc/36/99/77/557369977.db2.gz NGSKNEKJAZTDRV-AYWGPLOBSA-N -1 0 444.487 4.504 50 30 IJEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 ZINC000001166970 568833141 /nfs/dbraw/zinc/83/31/41/568833141.db2.gz RGPJLUAZAYFLGK-VCHYOVAHSA-N -1 0 447.318 4.880 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000252462226 569184556 /nfs/dbraw/zinc/18/45/56/569184556.db2.gz QVDSUDISVGFOLQ-UHFFFAOYSA-N -1 0 440.872 4.562 50 30 IJEARM C=CCOc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252636341 569208148 /nfs/dbraw/zinc/20/81/48/569208148.db2.gz XHOFMZPBRFQJOW-ZCXLDBAHSA-N -1 0 428.897 4.837 50 30 IJEARM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)[O-] ZINC000004028992 569458234 /nfs/dbraw/zinc/45/82/34/569458234.db2.gz WSZZGSWXNSKKNT-CXDGNLENSA-N -1 0 431.573 4.727 50 30 biogenic IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008739299 569472821 /nfs/dbraw/zinc/47/28/21/569472821.db2.gz OOFRMQBOPFMDQV-HXUWFJFHSA-N -1 0 438.867 4.818 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000008902341 569484428 /nfs/dbraw/zinc/48/44/28/569484428.db2.gz AZPKZMFFZUWTAR-SFHVURJKSA-N -1 0 426.444 4.821 50 30 IJEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000008970011 569492040 /nfs/dbraw/zinc/49/20/40/569492040.db2.gz ICMMANIUIGWKLJ-MRXNPFEDSA-N -1 0 441.534 4.759 50 30 IJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000009110954 569502287 /nfs/dbraw/zinc/50/22/87/569502287.db2.gz KTGYQRBXTKOOFB-CQSZACIVSA-N -1 0 447.538 4.634 50 30 IJEARM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009437053 569534902 /nfs/dbraw/zinc/53/49/02/569534902.db2.gz HZWVPTXFVYUZDF-NRFANRHFSA-N -1 0 436.464 4.928 50 30 IJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OCC ZINC000064795344 518330970 /nfs/dbraw/zinc/33/09/70/518330970.db2.gz WVFCLAJKMLXLQZ-QGZVFWFLSA-N -1 0 447.512 4.998 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000012275677 520898771 /nfs/dbraw/zinc/89/87/71/520898771.db2.gz DXEWYCYFYDUYAT-CLCOLTQESA-N -1 0 434.481 4.526 50 30 IJEARM CCCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)s1 ZINC000009089580 520979254 /nfs/dbraw/zinc/97/92/54/520979254.db2.gz RJGSBVXTPFVFLL-MRXNPFEDSA-N -1 0 441.534 4.806 50 30 IJEARM CCOC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1[N-]N=C(C#N)C#N)CCCC3 ZINC000008934623 521619714 /nfs/dbraw/zinc/61/97/14/521619714.db2.gz RZSJLGWBMOGNFJ-UHFFFAOYSA-N -1 0 429.505 4.834 50 30 IJEARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCCCCCC1 ZINC000012621728 524643067 /nfs/dbraw/zinc/64/30/67/524643067.db2.gz TZRSIICKONYTAE-UHFFFAOYSA-N -1 0 446.529 4.916 50 30 IJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1Br ZINC000095215272 524913729 /nfs/dbraw/zinc/91/37/29/524913729.db2.gz PHVWLACKMJYGDB-NJNXFGOHSA-N -1 0 433.309 4.977 50 30 IJEARM Cc1c(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)c2ccccc2n1CC(=O)[O-] ZINC000334163411 525518980 /nfs/dbraw/zinc/51/89/80/525518980.db2.gz QZVZBGGXRROECZ-ZDLGFXPLSA-N -1 0 425.897 4.579 50 30 IJEARM COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000001007653 555601072 /nfs/dbraw/zinc/60/10/72/555601072.db2.gz JOXHXFDKQMQEGX-LJLXHGTCSA-N -1 0 437.304 4.934 50 30 IJEARM O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)cc1 ZINC000002773125 555816353 /nfs/dbraw/zinc/81/63/53/555816353.db2.gz YHIQZDOYKWGIMN-KGENOOAVSA-N -1 0 430.485 4.855 50 30 IJEARM COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c([O-])cc2Cl)ccc1O ZINC000000705287 557139575 /nfs/dbraw/zinc/13/95/75/557139575.db2.gz MANIAMLXQYJHCF-FOKLQQMPSA-N -1 0 438.827 4.733 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000100149567 557243329 /nfs/dbraw/zinc/24/33/29/557243329.db2.gz DXEWYCYFYDUYAT-LYBHJNIJSA-N -1 0 434.481 4.526 50 30 IJEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)c(C)c2)cc1OC ZINC000018197295 557248759 /nfs/dbraw/zinc/24/87/59/557248759.db2.gz GHIGEHBECLKRGT-JTSKRJEESA-N -1 0 445.519 4.708 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102368819 557318404 /nfs/dbraw/zinc/31/84/04/557318404.db2.gz ZPAVAXIBKZURSV-HOGKFDNTSA-N -1 0 432.451 4.634 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)o1 ZINC000102482992 557330551 /nfs/dbraw/zinc/33/05/51/557330551.db2.gz LSSLWGZZRFZJLO-WOOAAIBNSA-N -1 0 434.448 4.963 50 30 IJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102733942 557372180 /nfs/dbraw/zinc/37/21/80/557372180.db2.gz BQSUYNZWWMXDTC-YDJIHCHBSA-N -1 0 438.867 4.661 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102719438 557375756 /nfs/dbraw/zinc/37/57/56/557375756.db2.gz CRFLMKZIZZHIQV-UYTDBDHRSA-N -1 0 446.315 4.780 50 30 IJEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000102801737 557390930 /nfs/dbraw/zinc/39/09/30/557390930.db2.gz DUPQARZSTSKFSM-AYWGPLOBSA-N -1 0 429.472 4.639 50 30 IJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000102856839 557398519 /nfs/dbraw/zinc/39/85/19/557398519.db2.gz JPFKERHAONOHLX-NHFXJNLRSA-N -1 0 446.484 4.914 50 30 IJEARM CCCCCCCc1c(C)[n-]n(-c2nnc3c4cc(Br)ccc4[nH]c3n2)c1=O ZINC000100368479 557400890 /nfs/dbraw/zinc/40/08/90/557400890.db2.gz LHDAFCDLQMSOJP-UHFFFAOYSA-N -1 0 443.349 4.981 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000100527707 557417130 /nfs/dbraw/zinc/41/71/30/557417130.db2.gz CCFKGYBKMBICSF-HAVVHWLPSA-N -1 0 440.872 4.562 50 30 IJEARM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104203872 557453084 /nfs/dbraw/zinc/45/30/84/557453084.db2.gz YUBAYXRYTXKQTG-UYTDBDHRSA-N -1 0 425.535 4.523 50 30 IJEARM CCOC(=O)c1c(N)sc(C([O-])(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1 ZINC000003167521 562932586 /nfs/dbraw/zinc/93/25/86/562932586.db2.gz XBQYJXUJGKEFDS-UHFFFAOYSA-N -1 0 431.329 4.625 50 30 IJEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000009087498 562966911 /nfs/dbraw/zinc/96/69/11/562966911.db2.gz XDMZDRNYKIVYIW-HNNXBMFYSA-N -1 0 445.497 4.555 50 30 IJEARM CCOC(=O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)c1 ZINC000015859800 568847877 /nfs/dbraw/zinc/84/78/77/568847877.db2.gz IVBADERUADGEDP-UHFFFAOYSA-N -1 0 425.897 4.843 50 30 IJEARM CCN1CCS/C1=C/C=Nc1ccc(N=C/C=C2\SCCN2CC)cc1C(=O)[O-] ZINC000334157905 568905886 /nfs/dbraw/zinc/90/58/86/568905886.db2.gz SJASLJVJLSYCIO-LKTBLLBVSA-N -1 0 430.599 4.610 50 30 IJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000027023696 568939238 /nfs/dbraw/zinc/93/92/38/568939238.db2.gz GRHWPZYEXDDUMA-MRXNPFEDSA-N -1 0 446.315 4.936 50 30 IJEARM Cc1ccc(-c2nc(C#N)c(S(=O)(=O)[N-][C@@H](C)c3cccc(C(F)(F)F)c3)o2)cc1 ZINC000170623673 569148254 /nfs/dbraw/zinc/14/82/54/569148254.db2.gz XMGQPKRNRSWBHY-ZDUSSCGKSA-N -1 0 435.427 4.580 50 30 IJEARM C#CCOc1ccc2ccccc2c1C=C1SC(Nc2cccc(C(=O)[O-])c2)=NC1=O ZINC000002076183 569177123 /nfs/dbraw/zinc/17/71/23/569177123.db2.gz ULKMVQSOYDMDND-STZFKDTASA-N -1 0 428.469 4.632 50 30 IJEARM Cc1cc(C)c(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1 ZINC000252460168 569184473 /nfs/dbraw/zinc/18/44/73/569184473.db2.gz CGIAYRGXJQTGIZ-UHFFFAOYSA-N -1 0 427.464 4.739 50 30 IJEARM CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccccc3)c2=O)n1 ZINC000252460023 569184488 /nfs/dbraw/zinc/18/44/88/569184488.db2.gz AZLVXEGOHGIYKZ-UHFFFAOYSA-N -1 0 448.508 4.568 50 30 IJEARM CC(C)(C)c1csc(-n2[n-]c(-c3ccccc3)c(N=Nc3ccccc3[N+](=O)[O-])c2=O)n1 ZINC000252603913 569194149 /nfs/dbraw/zinc/19/41/49/569194149.db2.gz FUIJXOHIDRYRPV-UHFFFAOYSA-N -1 0 448.508 4.568 50 30 IJEARM N#Cc1c2nc3ccccc3nc2n(C2CCCCC2)c1[N-]S(=O)(=O)c1ccccc1 ZINC000002318058 569272614 /nfs/dbraw/zinc/27/26/14/569272614.db2.gz NXRSUFATSKABKM-UHFFFAOYSA-N -1 0 431.521 4.762 50 30 IJEARM CCCCCCCc1c(C)[n-]n(-c2nnc3c4cc(Br)ccc4[nH]c3n2)c1=O ZINC000002495948 569405693 /nfs/dbraw/zinc/40/56/93/569405693.db2.gz CWRNOMKQMBYBTC-UHFFFAOYSA-N -1 0 443.349 4.569 50 30 IJEARM CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(-c4ccc(C(=O)[O-])cc4)o2)CC(=O)O3)C1=O ZINC000217745203 569452583 /nfs/dbraw/zinc/45/25/83/569452583.db2.gz XOKQHIMJBVYBBF-INIZCTEOSA-N -1 0 430.412 4.955 50 30 biogenic IJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1 ZINC000012285339 520897148 /nfs/dbraw/zinc/89/71/48/520897148.db2.gz UESNBZQSBJQYBV-QJOMJCCJSA-N -1 0 440.326 4.763 50 30 IJEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000012464484 522819996 /nfs/dbraw/zinc/81/99/96/522819996.db2.gz BZFLGUIMOSSAFP-YDZHTSKRSA-N -1 0 426.542 4.813 50 30 IJEARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000002337763 525607280 /nfs/dbraw/zinc/60/72/80/525607280.db2.gz SWHNRWANAOKMSU-UHFFFAOYSA-N -1 0 439.924 4.768 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008903071 556231307 /nfs/dbraw/zinc/23/13/07/556231307.db2.gz ZABZPYWVUBJRCV-GOSISDBHSA-N -1 0 440.908 4.896 50 30 IJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009122229 556247855 /nfs/dbraw/zinc/24/78/55/556247855.db2.gz VRAIJBVXWFUHLF-MRXNPFEDSA-N -1 0 441.306 4.689 50 30 IJEARM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c([O-])c(Br)c1 ZINC000009261329 556269284 /nfs/dbraw/zinc/26/92/84/556269284.db2.gz BCORTEGJNJFORP-NTUHNPAUSA-N -1 0 427.682 4.839 50 30 IJEARM Cc1cc(C)c(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)c(C)c1 ZINC000013895754 556328920 /nfs/dbraw/zinc/32/89/20/556328920.db2.gz WDWREBYNPWMIRY-WNAAXNPUSA-N -1 0 427.464 4.739 50 30 IJEARM COc1c2ccoc2c(OC)c2c1C(=O)C(=CNc1ccc(C)cc1)[C@](O)(C(F)(F)F)O2 ZINC000100787595 556669986 /nfs/dbraw/zinc/66/99/86/556669986.db2.gz AWEHTLPFWQAHGI-PAGBRTJLSA-N -1 0 449.381 4.580 50 30 biogenic IJEARM C=CCn1c(C)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000006184727 557147828 /nfs/dbraw/zinc/14/78/28/557147828.db2.gz JPFGXIDAYLZLHO-UYRXBGFRSA-N -1 0 433.895 4.764 50 30 IJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000018207357 557251816 /nfs/dbraw/zinc/25/18/16/557251816.db2.gz QRXFPYXMJUJVLU-QGZVFWFLSA-N -1 0 426.881 4.588 50 30 IJEARM CCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102552109 557358399 /nfs/dbraw/zinc/35/83/99/557358399.db2.gz QHCGQWKEZYLONQ-MOBKVPTQSA-N -1 0 444.443 4.754 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000102697555 557365044 /nfs/dbraw/zinc/36/50/44/557365044.db2.gz JMEKKGMBZSPFDF-SELCWUDQSA-N -1 0 429.259 4.916 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102713083 557374462 /nfs/dbraw/zinc/37/44/62/557374462.db2.gz ZOGNAWSSXYUINL-YDJIHCHBSA-N -1 0 438.867 4.580 50 30 IJEARM COc1cccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009463019 562971456 /nfs/dbraw/zinc/97/14/56/562971456.db2.gz SPYJHOLPYDPFDZ-NRFANRHFSA-N -1 0 430.416 4.521 50 30 IJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OC ZINC000015108191 568828114 /nfs/dbraw/zinc/82/81/14/568828114.db2.gz LSAFTZQBCMMEOL-INIZCTEOSA-N -1 0 433.485 4.608 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000001464649 568838179 /nfs/dbraw/zinc/83/81/79/568838179.db2.gz KWUBSWBNKHCCBQ-IBGZPJMESA-N -1 0 437.496 4.892 50 30 IJEARM Cc1cc(C)c(NS(=O)(=O)c2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2)c(C)c1 ZINC000252461142 569184558 /nfs/dbraw/zinc/18/45/58/569184558.db2.gz KYTAZDXEQMFZQN-UHFFFAOYSA-N -1 0 439.493 4.777 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000252617180 569197770 /nfs/dbraw/zinc/19/77/70/569197770.db2.gz KNTSZXLNVAMQJV-UHFFFAOYSA-N -1 0 445.426 4.725 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000252638297 569208343 /nfs/dbraw/zinc/20/83/43/569208343.db2.gz YAXXFJGEJLUTLT-UHFFFAOYSA-N -1 0 440.872 4.562 50 30 IJEARM Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2-c2ccccc2)cc1 ZINC000002377896 569289501 /nfs/dbraw/zinc/28/95/01/569289501.db2.gz MOQZCKYENYJNOC-UHFFFAOYSA-N -1 0 439.500 4.555 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000020029575 569332457 /nfs/dbraw/zinc/33/24/57/569332457.db2.gz FNJIMCGDEZLMLF-WHIOSMTNSA-N -1 0 443.430 4.706 50 30 IJEARM CCCCNC(=O)N=S(=O)([O-])c1cnccc1Sc1ccc(Cl)c(Cl)c1 ZINC000096594092 569402109 /nfs/dbraw/zinc/40/21/09/569402109.db2.gz FKRYGAPIJIVKRZ-UHFFFAOYSA-N -1 0 434.370 4.532 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(Cl)cc1C ZINC000002792692 569421870 /nfs/dbraw/zinc/42/18/70/569421870.db2.gz DHMBFJGNCIOIOA-NUGSKGIGSA-N -1 0 438.887 4.936 50 30 IJEARM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(-c2ccccc2Oc2ccccc2)c1=O ZINC000003251894 569442976 /nfs/dbraw/zinc/44/29/76/569442976.db2.gz RKAKPFPPIHIUHT-UHFFFAOYSA-N -1 0 426.403 4.577 50 30 IJEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(I)cc1 ZINC000003661648 569456022 /nfs/dbraw/zinc/45/60/22/569456022.db2.gz YUSVKEGMOQGDRO-CNHKJKLMSA-N -1 0 430.629 4.926 50 30 IJEARM O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000008721783 569471757 /nfs/dbraw/zinc/47/17/57/569471757.db2.gz YMCLVSGUMGCSST-XSFVSMFZSA-N -1 0 431.473 4.783 50 30 IJEARM COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000008997685 569495962 /nfs/dbraw/zinc/49/59/62/569495962.db2.gz BJVIKQISTFBTRJ-AUEPDCJTSA-N -1 0 442.815 4.588 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000009463652 569537505 /nfs/dbraw/zinc/53/75/05/569537505.db2.gz GKWCXFXKXZTWKZ-LJQANCHMSA-N -1 0 442.830 4.567 50 30 IJEARM CCCCCc1ccc(C(=O)CCC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000009766121 569566836 /nfs/dbraw/zinc/56/68/36/569566836.db2.gz XAWINPAFSGECEB-LJQANCHMSA-N -1 0 426.538 4.567 50 30 IJEARM C=CCn1c(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2[n-]c1=S ZINC000012511060 519159636 /nfs/dbraw/zinc/15/96/36/519159636.db2.gz SMYASBJHFUMUOB-UHFFFAOYSA-N -1 0 441.556 4.807 50 30 IJEARM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000004618687 521998346 /nfs/dbraw/zinc/99/83/46/521998346.db2.gz CYRHHFSCAYXIIS-WPWMEQJKSA-N -1 0 446.503 4.560 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSc2cccc3cccc(Cl)c32)n1 ZINC000009244958 526401147 /nfs/dbraw/zinc/40/11/47/526401147.db2.gz SSUVTBSYVRVQAI-AWEZNQCLSA-N -1 0 430.938 4.770 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1ccco1 ZINC000009186537 526824441 /nfs/dbraw/zinc/82/44/41/526824441.db2.gz DDKIRCXMJRKJJQ-GOSISDBHSA-N -1 0 438.411 4.950 50 30 IJEARM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NCc1cc(Cl)cc(Cl)c1[O-] ZINC000012339773 527327551 /nfs/dbraw/zinc/32/75/51/527327551.db2.gz CEVPYNNIOWATMJ-DENHBWNVSA-N -1 0 439.133 4.980 50 30 IJEARM O=C([O-])/C=C1/S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O ZINC000033434078 527548894 /nfs/dbraw/zinc/54/88/94/527548894.db2.gz TWNGAUBIHIDJLI-JTNUTMTLSA-N -1 0 425.897 4.595 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl ZINC000013387779 527578871 /nfs/dbraw/zinc/57/88/71/527578871.db2.gz NDGGDNVEJNYLHI-FQEVSTJZSA-N -1 0 427.884 4.563 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000013387780 527579357 /nfs/dbraw/zinc/57/93/57/527579357.db2.gz NDGGDNVEJNYLHI-HXUWFJFHSA-N -1 0 427.884 4.563 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001464676 555700858 /nfs/dbraw/zinc/70/08/58/555700858.db2.gz UPYZPVYYEXEJBI-CQSZACIVSA-N -1 0 436.276 4.529 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008904712 556231684 /nfs/dbraw/zinc/23/16/84/556231684.db2.gz KBMFSHKVENWXNH-LJQANCHMSA-N -1 0 448.302 4.745 50 30 IJEARM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)S2)cc1 ZINC000009311570 556279586 /nfs/dbraw/zinc/27/95/86/556279586.db2.gz IETOMAAPLVOTCM-DEDYPNTBSA-N -1 0 434.473 4.935 50 30 IJEARM O=C(Nc1cccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1)c1ccccc1Cl ZINC000252623168 556693178 /nfs/dbraw/zinc/69/31/78/556693178.db2.gz OLLVXJSIUBENQQ-UHFFFAOYSA-N -1 0 440.799 4.865 50 30 IJEARM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)CC1 ZINC000096316626 557198730 /nfs/dbraw/zinc/19/87/30/557198730.db2.gz GRVUEJRJBMOHOL-WSDLNYQXSA-N -1 0 427.353 4.870 50 30 IJEARM CCc1ccc(-n2c(O)c(C=Nc3ccc(Br)cc3)c(=O)[n-]c2=S)cc1 ZINC000101579731 557291579 /nfs/dbraw/zinc/29/15/79/557291579.db2.gz AIEJLFKUCHOZPM-SRZZPIQSSA-N -1 0 430.327 4.676 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102368822 557318245 /nfs/dbraw/zinc/31/82/45/557318245.db2.gz SZJLOFZQILOBOZ-WOOAAIBNSA-N -1 0 438.480 4.696 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102368825 557318345 /nfs/dbraw/zinc/31/83/45/557318345.db2.gz SZJLOFZQILOBOZ-LFVOPCPISA-N -1 0 438.480 4.696 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)no1 ZINC000102369120 557318802 /nfs/dbraw/zinc/31/88/02/557318802.db2.gz YBYYMAIRTFNKED-JBCNATCCSA-N -1 0 436.439 4.536 50 30 IJEARM CCc1cccc2c(C(=O)[C@@H](Sc3[n-]c(=O)nc(C)c3C#N)c3ccccc3)c[nH]c21 ZINC000014232940 557326486 /nfs/dbraw/zinc/32/64/86/557326486.db2.gz SJXCRGIESDKICT-QFIPXVFZSA-N -1 0 428.517 4.710 50 30 IJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102696099 557364946 /nfs/dbraw/zinc/36/49/46/557364946.db2.gz KFBDUFQJFUDAOZ-JBCNATCCSA-N -1 0 436.439 4.537 50 30 IJEARM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000100538392 557422118 /nfs/dbraw/zinc/42/21/18/557422118.db2.gz VLXXAQZGDRTAOR-HKOYGPOVSA-N -1 0 425.901 4.663 50 30 IJEARM CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C(C#N)=C([O-])c1ccc(SC(F)(F)F)cc1 ZINC000103613576 557439175 /nfs/dbraw/zinc/43/91/75/557439175.db2.gz COKROBVLRGWKPU-AWEZNQCLSA-N -1 0 438.427 4.626 50 30 IJEARM CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000103858585 557442026 /nfs/dbraw/zinc/44/20/26/557442026.db2.gz UGHJXHWETGGXQG-MOBKVPTQSA-N -1 0 445.446 4.629 50 30 IJEARM C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)ccc1OC ZINC000015107452 568828056 /nfs/dbraw/zinc/82/80/56/568828056.db2.gz GLEURWWAEFTJBO-INIZCTEOSA-N -1 0 433.485 4.608 50 30 IJEARM CC(C)(C)NC(=O)N=S(=O)([O-])c1cnccc1Sc1ccc(Cl)c(Cl)c1 ZINC000006235190 568880751 /nfs/dbraw/zinc/88/07/51/568880751.db2.gz NAJNYSFWEDWIBH-UHFFFAOYSA-N -1 0 434.370 4.530 50 30 IJEARM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000016425351 568896823 /nfs/dbraw/zinc/89/68/23/568896823.db2.gz ZUVZRGOAYCVGIH-SUMDDJOVSA-N -1 0 425.554 4.817 50 30 IJEARM CC1CCN(S(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2)CC1 ZINC000252460608 569184512 /nfs/dbraw/zinc/18/45/12/569184512.db2.gz GRVUEJRJBMOHOL-UHFFFAOYSA-N -1 0 427.353 4.870 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009110421 569502226 /nfs/dbraw/zinc/50/22/26/569502226.db2.gz CHYGGQOOZKMRHY-OAQYLSRUSA-N -1 0 431.419 4.615 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1ccco1 ZINC000009186538 569510222 /nfs/dbraw/zinc/51/02/22/569510222.db2.gz DDKIRCXMJRKJJQ-SFHVURJKSA-N -1 0 438.411 4.950 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000009244710 569515170 /nfs/dbraw/zinc/51/51/70/569515170.db2.gz VQHQBAZSNIJXSO-LBPRGKRZSA-N -1 0 436.333 4.522 50 30 IJEARM Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(C(=O)[O-])cc4)nn32)cc1 ZINC000009856501 569571592 /nfs/dbraw/zinc/57/15/92/569571592.db2.gz SCHYXUWIRBSFOK-OAQYLSRUSA-N -1 0 446.532 4.599 50 30 IJEARM C=CCOc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000012351554 519053183 /nfs/dbraw/zinc/05/31/83/519053183.db2.gz JBZULFVSTYZJLP-VWLOTQADSA-N -1 0 443.499 4.786 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000015223275 520899366 /nfs/dbraw/zinc/89/93/66/520899366.db2.gz KNTSZXLNVAMQJV-ONUIUJJFSA-N -1 0 445.426 4.725 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000013617265 526390444 /nfs/dbraw/zinc/39/04/44/526390444.db2.gz BJLLZWPJIUJHLI-YAOQVBECSA-N -1 0 443.430 4.706 50 30 IJEARM O=C([O-])c1ccc(COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 ZINC000001139718 555649108 /nfs/dbraw/zinc/64/91/08/555649108.db2.gz COBJUWHNFWGCNS-UHFFFAOYSA-N -1 0 443.499 4.665 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008837555 556225962 /nfs/dbraw/zinc/22/59/62/556225962.db2.gz XPVFLNWPZKNUMS-SFHVURJKSA-N -1 0 440.908 4.978 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000000796053 557204756 /nfs/dbraw/zinc/20/47/56/557204756.db2.gz POOJYGRXTKHOHJ-MRXNPFEDSA-N -1 0 426.837 4.919 50 30 IJEARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000100527825 557263577 /nfs/dbraw/zinc/26/35/77/557263577.db2.gz FJXQZHPUHWELTO-HKOYGPOVSA-N -1 0 425.901 4.663 50 30 IJEARM O=C([O-])/C=C1/S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O ZINC000101379797 557281633 /nfs/dbraw/zinc/28/16/33/557281633.db2.gz FSGMUPNEMYIEIF-JTNUTMTLSA-N -1 0 425.897 4.595 50 30 IJEARM O=C([N-]C(Nc1ccccc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000100228708 557373098 /nfs/dbraw/zinc/37/30/98/557373098.db2.gz XNPXYGYEMHORGP-UHFFFAOYSA-N -1 0 436.196 4.776 50 30 IJEARM COc1c(Cl)cc(Cl)cc1/C=C1/SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000252615104 569197531 /nfs/dbraw/zinc/19/75/31/569197531.db2.gz JOXHXFDKQMQEGX-GBNZKNPWSA-N -1 0 437.304 4.934 50 30 IJEARM O=C([N-]c1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027520503 569218070 /nfs/dbraw/zinc/21/80/70/569218070.db2.gz ISTICGDIANTMEQ-UHFFFAOYSA-N -1 0 440.224 4.965 50 30 IJEARM CCCCCn1c([N-]S(=O)(=O)c2ccc(C)cc2)c(C#N)c2nc3ccccc3nc21 ZINC000002284833 569263828 /nfs/dbraw/zinc/26/38/28/569263828.db2.gz PIDFUWJSKSWNNT-UHFFFAOYSA-N -1 0 433.537 4.756 50 30 IJEARM O=C([O-])C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2 ZINC000252497252 569288073 /nfs/dbraw/zinc/28/80/73/569288073.db2.gz QCHPDXNYVWCQSD-GPMKDSKKSA-N -1 0 439.826 4.803 50 30 IJEARM Cc1ccc(N2C(=O)[C@]([N-]c3nccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002423871 569302396 /nfs/dbraw/zinc/30/23/96/569302396.db2.gz FUJFKVKZTFRRBI-FQEVSTJZSA-N -1 0 435.471 4.855 50 30 IJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000008985045 569494761 /nfs/dbraw/zinc/49/47/61/569494761.db2.gz NAUVHQRCTDAYDB-FDHBPBSMSA-N -1 0 445.500 4.550 50 30 IJEARM CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)cc1 ZINC000009908229 132331566 /nfs/dbraw/zinc/33/15/66/132331566.db2.gz HUZXRJZHLGPVJO-FYJGNVAPSA-N -1 0 441.512 4.773 50 30 IJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OCC ZINC000064795342 518328259 /nfs/dbraw/zinc/32/82/59/518328259.db2.gz WVFCLAJKMLXLQZ-KRWDZBQOSA-N -1 0 447.512 4.998 50 30 IJEARM C=CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000002564723 519036402 /nfs/dbraw/zinc/03/64/02/519036402.db2.gz AQUXDQFCBLRIRE-VWLOTQADSA-N -1 0 443.499 4.786 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1Br ZINC000012403885 520899583 /nfs/dbraw/zinc/89/95/83/520899583.db2.gz KGPHDLFXLRAAQP-QJOMJCCJSA-N -1 0 440.326 4.763 50 30 IJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(CC)cc2)s1 ZINC000009089277 521794886 /nfs/dbraw/zinc/79/48/86/521794886.db2.gz ZSXGQBYAGIQFBA-MRXNPFEDSA-N -1 0 441.534 4.588 50 30 IJEARM O=C([O-])c1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccccc3)S2)cc1 ZINC000015931974 526360746 /nfs/dbraw/zinc/36/07/46/526360746.db2.gz YHIQZDOYKWGIMN-STZFKDTASA-N -1 0 430.485 4.855 50 30 IJEARM O=C1Nc2ccc(Cl)cc2/C1=N/c1cc(Br)c([O-])c(Br)c1 ZINC000077024169 527088814 /nfs/dbraw/zinc/08/88/14/527088814.db2.gz RVDXDZPERYOQEI-UHFFFAOYSA-N -1 0 430.483 4.644 50 30 IJEARM Cc1cc(C)c(NS(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)c(C)c1 ZINC000002134593 555746874 /nfs/dbraw/zinc/74/68/74/555746874.db2.gz KYTAZDXEQMFZQN-YDZHTSKRSA-N -1 0 439.493 4.777 50 30 IJEARM Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006459762 556089631 /nfs/dbraw/zinc/08/96/31/556089631.db2.gz AZGFIOJAYMTYNX-LXGWOEDASA-N -1 0 433.504 4.618 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008740768 556206532 /nfs/dbraw/zinc/20/65/32/556206532.db2.gz PKXQGYHYGNTSQR-LJQANCHMSA-N -1 0 438.480 4.852 50 30 IJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008743609 556208160 /nfs/dbraw/zinc/20/81/60/556208160.db2.gz DIJJPGMCGADQCV-QFIPXVFZSA-N -1 0 432.451 4.791 50 30 IJEARM O=[N+]([O-])c1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)ccc1Cl ZINC000009087921 556245497 /nfs/dbraw/zinc/24/54/97/556245497.db2.gz HBWGRVSCIXZRQO-QGMBQPNBSA-N -1 0 438.694 4.814 50 30 IJEARM Cc1cc(C)c(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1 ZINC000009731064 556307987 /nfs/dbraw/zinc/30/79/87/556307987.db2.gz CGIAYRGXJQTGIZ-RWEWTDSWSA-N -1 0 427.464 4.739 50 30 IJEARM Cc1ccc(-c2nn(CCC(=O)[O-])cc2/C=C\C(=O)c2ccc(Br)cc2)cc1 ZINC000013124849 556475117 /nfs/dbraw/zinc/47/51/17/556475117.db2.gz ODPJFPAJUAAVPL-FLIBITNWSA-N -1 0 439.309 4.992 50 30 IJEARM COc1c2ccoc2c(OC)c2c1C(=O)C(=CNc1ccc(C)cc1)[C@@](O)(C(F)(F)F)O2 ZINC000100787591 556670033 /nfs/dbraw/zinc/67/00/33/556670033.db2.gz AWEHTLPFWQAHGI-OQHXPNFOSA-N -1 0 449.381 4.580 50 30 biogenic IJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccccc1OCC(=O)[O-])C1=C(CCCC1=O)N2 ZINC000018195748 557247994 /nfs/dbraw/zinc/24/79/94/557247994.db2.gz BRDJPZIYRSUXPW-XMMPIXPASA-N -1 0 443.503 4.517 50 30 IJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccccc1OCC(=O)[O-])C1=C(CCCC1=O)N2 ZINC000018195750 557248038 /nfs/dbraw/zinc/24/80/38/557248038.db2.gz BRDJPZIYRSUXPW-DEOSSOPVSA-N -1 0 443.503 4.517 50 30 IJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102714341 557374498 /nfs/dbraw/zinc/37/44/98/557374498.db2.gz QVAWUGQAMPNHQP-YDJIHCHBSA-N -1 0 438.867 4.661 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000102798411 557388989 /nfs/dbraw/zinc/38/89/89/557388989.db2.gz OODROGNURHHGIF-SELCWUDQSA-N -1 0 440.908 4.740 50 30 IJEARM COC(=O)C1=C([O-])[C@@H](Cc2ccc(C(F)(F)F)cc2)SC1=Nc1ccccc1F ZINC000102826986 557394027 /nfs/dbraw/zinc/39/40/27/557394027.db2.gz CRQJZDWYVAQHPN-OAHLLOKOSA-N -1 0 425.403 4.568 50 30 IJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102891670 557405722 /nfs/dbraw/zinc/40/57/22/557405722.db2.gz MQCUWRSWRQLYLR-MRJHHRETSA-N -1 0 436.464 4.690 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccco1 ZINC000102925149 557409766 /nfs/dbraw/zinc/40/97/66/557409766.db2.gz BCAHCUHTZCJDMV-GHNGSUTGSA-N -1 0 438.411 4.794 50 30 IJEARM N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccco4)cc(C(F)(F)F)n3n1)CCC2 ZINC000000918313 568636430 /nfs/dbraw/zinc/63/64/30/568636430.db2.gz FARCGZYPALNTDZ-UHFFFAOYSA-N -1 0 443.410 4.682 50 30 IJEARM C#CCN1C(=O)S/C(=C\c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000001164839 568664674 /nfs/dbraw/zinc/66/46/74/568664674.db2.gz UFAHVXATRFMFLS-HMAPJEAMSA-N -1 0 443.480 4.787 50 30 IJEARM [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(N2CCOCC2)cc1 ZINC000252599777 568902827 /nfs/dbraw/zinc/90/28/27/568902827.db2.gz DLTOKVYCSIZWRQ-UHFFFAOYSA-N -1 0 440.135 4.504 50 30 IJEARM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000252462931 569184731 /nfs/dbraw/zinc/18/47/31/569184731.db2.gz XNPUAWFIJGZNIE-UHFFFAOYSA-N -1 0 445.426 4.725 50 30 IJEARM O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000009192244 569510770 /nfs/dbraw/zinc/51/07/70/569510770.db2.gz MAVKOCWDHSUHCJ-PZVJUEDKSA-N -1 0 443.430 4.706 50 30 IJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000009240778 569514599 /nfs/dbraw/zinc/51/45/99/569514599.db2.gz OPLDPZJJOJFXAC-LJQANCHMSA-N -1 0 432.457 4.681 50 30 IJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2Sc2ccccc2C#N)n1 ZINC000009244718 569515172 /nfs/dbraw/zinc/51/51/72/569515172.db2.gz KUARSDGDROPPOS-KRWDZBQOSA-N -1 0 433.514 4.508 50 30 IJEARM CCc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009446990 569535996 /nfs/dbraw/zinc/53/59/96/569535996.db2.gz XZDFHKITMDFRAG-OAHLLOKOSA-N -1 0 443.575 4.667 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 ZINC000009462212 569537191 /nfs/dbraw/zinc/53/71/91/569537191.db2.gz XVPYWTLIHSWIOJ-SFHVURJKSA-N -1 0 439.265 4.528 50 30 IJEARM CCCCCCCCCCCCCCOCCOCCOCCOCCOCC(=O)[O-] ZINC000100090646 569588164 /nfs/dbraw/zinc/58/81/64/569588164.db2.gz NEEIQNHHOHZZBE-UHFFFAOYSA-N -1 0 448.641 4.855 50 30 IJEARM C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)c1 ZINC000064797156 518332613 /nfs/dbraw/zinc/33/26/13/518332613.db2.gz CBABWOUHKSNDJD-SFHVURJKSA-N -1 0 433.485 4.608 50 30 IJEARM CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(-c4cccc(C(=O)[O-])c4)o2)CC(=O)O3)C1=O ZINC000217912015 519394439 /nfs/dbraw/zinc/39/44/39/519394439.db2.gz MJHBTBNYXGOOFT-INIZCTEOSA-N -1 0 430.412 4.955 50 30 biogenic IJEARM CCCC(CCC)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000012601205 519883300 /nfs/dbraw/zinc/88/33/00/519883300.db2.gz YASIXNQVJFFHRY-UHFFFAOYSA-N -1 0 434.518 4.772 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000013551836 525050274 /nfs/dbraw/zinc/05/02/74/525050274.db2.gz VOSAZBBBJRYJHT-OAQYLSRUSA-N -1 0 436.439 4.692 50 30 IJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4cc(C)on4)[C@@H]3c3cccs3)oc21 ZINC000001052706 555613571 /nfs/dbraw/zinc/61/35/71/555613571.db2.gz USMNGQVYTXEUAQ-GOSISDBHSA-N -1 0 436.445 4.582 50 30 IJEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1OC ZINC000001473666 555701543 /nfs/dbraw/zinc/70/15/43/555701543.db2.gz PNJAOMLVMODPBJ-YDZHTSKRSA-N -1 0 426.542 4.813 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000008817238 556218058 /nfs/dbraw/zinc/21/80/58/556218058.db2.gz GHWMODBGJILZEF-HXUWFJFHSA-N -1 0 427.884 4.563 50 30 IJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008818050 556218452 /nfs/dbraw/zinc/21/84/52/556218452.db2.gz GHWMODBGJILZEF-FQEVSTJZSA-N -1 0 427.884 4.563 50 30 IJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008838200 556226478 /nfs/dbraw/zinc/22/64/78/556226478.db2.gz KBMFSHKVENWXNH-IBGZPJMESA-N -1 0 448.302 4.745 50 30 IJEARM N#C[C@H](c1ccc(Cl)cc1)c1cc(F)c(S(=O)(=O)[N-]c2nccs2)cc1F ZINC000097757556 556337893 /nfs/dbraw/zinc/33/78/93/556337893.db2.gz HMAUHYFQAUGNEP-CYBMUJFWSA-N -1 0 425.869 4.531 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)s1 ZINC000016741839 556635697 /nfs/dbraw/zinc/63/56/97/556635697.db2.gz KAMHHXGZRMSDIQ-SFHVURJKSA-N -1 0 435.436 4.515 50 30 IJEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000097946016 556833119 /nfs/dbraw/zinc/83/31/19/556833119.db2.gz NBOTZDIQEWRAIS-AQTBWJFISA-N -1 0 437.583 4.720 50 30 IJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)sc1C ZINC000017179863 557034120 /nfs/dbraw/zinc/03/41/20/557034120.db2.gz QHFQQZQMMQTSOJ-GOSISDBHSA-N -1 0 426.444 4.821 50 30 IJEARM Cc1sc(-c2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000046141394 557040825 /nfs/dbraw/zinc/04/08/25/557040825.db2.gz PXMMWAXWIOTFBW-UHFFFAOYSA-N -1 0 440.481 4.585 50 30 IJEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2[n-]c1=S ZINC000010916776 557099148 /nfs/dbraw/zinc/09/91/48/557099148.db2.gz ITMFFOCZJQJXGV-UHFFFAOYSA-N -1 0 430.327 4.568 50 30 IJEARM O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069903 557223713 /nfs/dbraw/zinc/22/37/13/557223713.db2.gz OQMQIDVQZUMSDY-LFVOPCPISA-N -1 0 438.277 4.664 50 30 IJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000101231612 557264043 /nfs/dbraw/zinc/26/40/43/557264043.db2.gz MZRRHVLYVIRWBQ-GROYHEBESA-N -1 0 432.701 4.710 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102524765 557353188 /nfs/dbraw/zinc/35/31/88/557353188.db2.gz XYQKGAUZRGPQQC-YDJIHCHBSA-N -1 0 438.842 4.509 50 30 IJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000102704587 557366145 /nfs/dbraw/zinc/36/61/45/557366145.db2.gz NNYABUVHNOYMJJ-LFVOPCPISA-N -1 0 434.473 4.979 50 30 IJEARM O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102801955 557390977 /nfs/dbraw/zinc/39/09/77/557390977.db2.gz DOCOBSOWSRBCBT-YDJIHCHBSA-N -1 0 434.835 4.875 50 30 IJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000102864675 557403977 /nfs/dbraw/zinc/40/39/77/557403977.db2.gz PLXPWIJZJDTBTF-IBOXJLQUSA-N -1 0 446.315 4.780 50 30 IJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccco1 ZINC000102925151 557409663 /nfs/dbraw/zinc/40/96/63/557409663.db2.gz BCAHCUHTZCJDMV-SELCWUDQSA-N -1 0 438.411 4.794 50 30 IJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)no1 ZINC000008996859 562966492 /nfs/dbraw/zinc/96/64/92/562966492.db2.gz NCDOHHNUURSUIC-MRXNPFEDSA-N -1 0 445.294 4.590 50 30 IJEARM CCOc1ccc(N=Cc2cc(Br)cc(I)c2[O-])cc1 ZINC000252633975 569206015 /nfs/dbraw/zinc/20/60/15/569206015.db2.gz WIZMCOXTFXTBPE-UHFFFAOYSA-N -1 0 446.082 4.909 50 30 IJEARM [O-]c1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)cc1Br ZINC000008798183 569476388 /nfs/dbraw/zinc/47/63/88/569476388.db2.gz XHYKLNHHDSDUCU-CAOOACKPSA-N -1 0 429.137 4.649 50 30 IJEARM Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000008935236 569487991 /nfs/dbraw/zinc/48/79/91/569487991.db2.gz YWSMESITVKUUSL-NJNXFGOHSA-N -1 0 433.855 4.776 50 30 IJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1C ZINC000009275753 569518340 /nfs/dbraw/zinc/51/83/40/569518340.db2.gz HANFVKCEVNJZDM-SFHVURJKSA-N -1 0 440.908 4.896 50 30 IJEARM