smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC2CC2)cc1 ZINC000001032804 194006210 /nfs/dbraw/zinc/00/62/10/194006210.db2.gz CFHVJOWKMXLEKI-UHFFFAOYSA-N -1 0 481.961 4.945 50 30 JJEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000096429677 130079679 /nfs/dbraw/zinc/07/96/79/130079679.db2.gz BWVNYTSDTRVOGM-HPNDGRJYSA-N -1 0 468.498 4.937 50 30 JJEARM COc1cccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000096451893 130083876 /nfs/dbraw/zinc/08/38/76/130083876.db2.gz QGPHQUZJGHXAPR-XXFRDUSWSA-N -1 0 455.466 4.576 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102483732 130136832 /nfs/dbraw/zinc/13/68/32/130136832.db2.gz MNZLJBHGKPPVHX-LFVOPCPISA-N -1 0 470.934 4.754 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 ZINC000102498072 130152106 /nfs/dbraw/zinc/15/21/06/130152106.db2.gz GCUQEGUHLNWJFE-LFVOPCPISA-N -1 0 450.447 4.663 50 30 JJEARM COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000102503714 130157836 /nfs/dbraw/zinc/15/78/36/130157836.db2.gz GILJZLULQVBKND-JBCNATCCSA-N -1 0 494.569 4.720 50 30 JJEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102642681 130228982 /nfs/dbraw/zinc/22/89/82/130228982.db2.gz FGOZJTXOJRXJDF-DPGTYXLWSA-N -1 0 476.754 4.703 50 30 JJEARM Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000102653891 130233240 /nfs/dbraw/zinc/23/32/40/130233240.db2.gz QUHXDPHFRMYLDR-BUANBSPESA-N -1 0 499.548 4.706 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 ZINC000102662434 130234785 /nfs/dbraw/zinc/23/47/85/130234785.db2.gz WWYCQIHGVSPWJE-LNMXKIQISA-N -1 0 497.370 4.855 50 30 JJEARM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102676856 130235838 /nfs/dbraw/zinc/23/58/38/130235838.db2.gz NAFOZZBRUPLHKD-PMLJWHLSSA-N -1 0 475.570 4.920 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102681987 130236856 /nfs/dbraw/zinc/23/68/56/130236856.db2.gz FFHIEUJJQVUSNH-QPAAHAPSSA-N -1 0 452.919 4.746 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102798432 130306473 /nfs/dbraw/zinc/30/64/73/130306473.db2.gz GGMJYHRCWMBMBX-SELCWUDQSA-N -1 0 482.945 4.908 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1 ZINC000102881882 130359510 /nfs/dbraw/zinc/35/95/10/130359510.db2.gz BKKSZKCUCYDCOC-SELCWUDQSA-N -1 0 498.582 4.715 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000102886084 130366970 /nfs/dbraw/zinc/36/69/70/130366970.db2.gz NBBZVQGQFCJBHI-HVESIFNPSA-N -1 0 483.502 4.782 50 30 JJEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013566882 518846211 /nfs/dbraw/zinc/84/62/11/518846211.db2.gz WDZSRPYVWKWDJX-IDICYNCBSA-N -1 0 477.464 4.550 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000006144023 518979615 /nfs/dbraw/zinc/97/96/15/518979615.db2.gz OWICAQQSQXANNF-LJQANCHMSA-N -1 0 496.491 4.855 50 30 JJEARM C=CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O ZINC000033349067 519066198 /nfs/dbraw/zinc/06/61/98/519066198.db2.gz YLMUGUJOVRKNNV-CYVLTUHYSA-N -1 0 450.491 4.551 50 30 JJEARM C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191487 519187113 /nfs/dbraw/zinc/18/71/13/519187113.db2.gz NEOIUBSBXCQQOZ-UHFFFAOYSA-N -1 0 488.569 4.934 50 30 JJEARM CC1=CC(=O)C(=C([O-])C=Cc2cn(-c3ccccc3)nc2-c2cccc(Br)c2)C(=O)O1 ZINC000003582205 520851397 /nfs/dbraw/zinc/85/13/97/520851397.db2.gz RITROXVASKGNNL-NEQMZLFVSA-N -1 0 477.314 4.530 50 30 JJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009360755 520896394 /nfs/dbraw/zinc/89/63/94/520896394.db2.gz NVAQNDSXLYTWLI-NRFANRHFSA-N -1 0 452.463 4.546 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000012275758 520899073 /nfs/dbraw/zinc/89/90/73/520899073.db2.gz WDRFAFYKLMVJBJ-QJOMJCCJSA-N -1 0 485.323 4.671 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3sc(C)nc3C)C(=O)C(=O)N2c2nnc(C(C)C)s2)cc1 ZINC000016742129 521237854 /nfs/dbraw/zinc/23/78/54/521237854.db2.gz MGUHXSGGBUEODS-QGZVFWFLSA-N -1 0 484.603 4.916 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009375194 521300267 /nfs/dbraw/zinc/30/02/67/521300267.db2.gz JYQWWPMWGVJCLJ-FQEVSTJZSA-N -1 0 491.481 4.979 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000009123721 521611574 /nfs/dbraw/zinc/61/15/74/521611574.db2.gz QYLSQMDUUFPBHR-MRXNPFEDSA-N -1 0 472.906 4.658 50 30 JJEARM COC(=O)c1ccc(/C=C\c2cc(S[C@@H](C)C(=O)[O-])n3c4ccccc4nc3c2C#N)cc1 ZINC000033481404 521938011 /nfs/dbraw/zinc/93/80/11/521938011.db2.gz GXRRIYCWLJPNMP-LMRWQKIVSA-N -1 0 457.511 4.881 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000009160683 522418673 /nfs/dbraw/zinc/41/86/73/522418673.db2.gz AHNIQECDAJRIDH-FQEVSTJZSA-N -1 0 492.553 4.808 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000009185625 522419152 /nfs/dbraw/zinc/41/91/52/522419152.db2.gz MQQFGGUHLGFZMX-SFHVURJKSA-N -1 0 482.945 4.983 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000009185626 522419936 /nfs/dbraw/zinc/41/99/36/522419936.db2.gz MQQFGGUHLGFZMX-GOSISDBHSA-N -1 0 482.945 4.983 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C ZINC000009302087 522422733 /nfs/dbraw/zinc/42/27/33/522422733.db2.gz WQYLSTSZJDQBMX-GOSISDBHSA-N -1 0 498.944 4.683 50 30 JJEARM COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000016293987 522955358 /nfs/dbraw/zinc/95/53/58/522955358.db2.gz IDXCAPLAYWCKBN-QFIPXVFZSA-N -1 0 477.517 4.552 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000008397668 523167396 /nfs/dbraw/zinc/16/73/96/523167396.db2.gz XIWCRUJWXVVYPM-WEMUOSSPSA-N -1 0 498.524 4.946 50 30 JJEARM COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)S2)cc1 ZINC000009720682 523466986 /nfs/dbraw/zinc/46/69/86/523466986.db2.gz LRSJYZRCUNHADB-ZSOIEALJSA-N -1 0 484.169 4.817 50 30 JJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccco3)oc21 ZINC000001052676 524258274 /nfs/dbraw/zinc/25/82/74/524258274.db2.gz WBZXYKBWZYFIBA-GOSISDBHSA-N -1 0 450.472 4.891 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009339649 525224643 /nfs/dbraw/zinc/22/46/43/525224643.db2.gz NQSPGYOTOKPYAE-LJQANCHMSA-N -1 0 450.447 4.820 50 30 JJEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647197 525313449 /nfs/dbraw/zinc/31/34/49/525313449.db2.gz ZLCBMNOKJIMTKE-MTJSOVHGSA-N -1 0 483.362 4.573 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009244165 526269092 /nfs/dbraw/zinc/26/90/92/526269092.db2.gz MNTITGQETRPERB-LJQANCHMSA-N -1 0 480.274 4.535 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009540879 526354007 /nfs/dbraw/zinc/35/40/07/526354007.db2.gz MSCSBPIMAHXJBR-NSPYISDASA-N -1 0 467.934 4.606 50 30 JJEARM O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000009856533 526368456 /nfs/dbraw/zinc/36/84/56/526368456.db2.gz WVTDTMVHFMPQHU-HXUWFJFHSA-N -1 0 466.950 4.944 50 30 JJEARM N#Cc1c2c(sc1[N-]C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F)CCCCC2 ZINC000002283571 526533398 /nfs/dbraw/zinc/53/33/98/526533398.db2.gz TUZNBTJGEBZKNO-UHFFFAOYSA-N -1 0 462.419 4.946 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000009271340 526824933 /nfs/dbraw/zinc/82/49/33/526824933.db2.gz NLCRMVTWHROSSP-GOSISDBHSA-N -1 0 465.418 4.720 50 30 JJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)OC(C)(C)C)CCN(C)C2 ZINC000004150753 527549297 /nfs/dbraw/zinc/54/92/97/527549297.db2.gz DRLMMKVGWBXNLO-DHRITJCHSA-N -1 0 452.580 4.642 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000009424161 527571366 /nfs/dbraw/zinc/57/13/66/527571366.db2.gz RWQGMRKFRYWTLL-WHLCRQNOSA-N -1 0 485.515 4.986 50 30 JJEARM O=C([O-])C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000004074230 527624933 /nfs/dbraw/zinc/62/49/33/527624933.db2.gz ANNOGLSZVUBRTH-CYFREDJKSA-N -1 0 459.473 4.663 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102925694 535442815 /nfs/dbraw/zinc/44/28/15/535442815.db2.gz HSIZTQNMGINMBY-MRJHHRETSA-N -1 0 476.510 4.923 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102714307 536855155 /nfs/dbraw/zinc/85/51/55/536855155.db2.gz ZADNJAITUUTRHH-CJJGVWJISA-N -1 0 487.552 4.651 50 30 JJEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)c1 ZINC000001451147 553973767 /nfs/dbraw/zinc/97/37/67/553973767.db2.gz QTUHUHXIBKQTNN-IBGZPJMESA-N -1 0 469.291 4.537 50 30 JJEARM C=CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O ZINC000002144409 554065310 /nfs/dbraw/zinc/06/53/10/554065310.db2.gz YLMUGUJOVRKNNV-XDJHFCHBSA-N -1 0 450.491 4.551 50 30 JJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC(C)=O ZINC000002311776 554143815 /nfs/dbraw/zinc/14/38/15/554143815.db2.gz WNOZCQUVMGXGOP-ZMOGYAJESA-N -1 0 454.552 4.730 50 30 JJEARM [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000002324944 554148876 /nfs/dbraw/zinc/14/88/76/554148876.db2.gz HUQDYMVLEDLWCK-SSDVNMTOSA-N -1 0 487.623 4.722 50 30 JJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3ccc(F)cc3)oc21 ZINC000002620764 554245358 /nfs/dbraw/zinc/24/53/58/554245358.db2.gz MOYSEVHTCTWWDH-SFHVURJKSA-N -1 0 465.462 4.523 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008398158 554573054 /nfs/dbraw/zinc/57/30/54/554573054.db2.gz XLIHRMVLUSMWFB-MOHJPFBDSA-N -1 0 454.899 4.871 50 30 JJEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000008441495 554591497 /nfs/dbraw/zinc/59/14/97/554591497.db2.gz HTEJYTUFZSNRAA-BUHFOSPRSA-N -1 0 458.543 4.856 50 30 JJEARM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCC(=O)[O-] ZINC000008451558 554597630 /nfs/dbraw/zinc/59/76/30/554597630.db2.gz QZSRNBXBTSAWRI-GIJQJNRQSA-N -1 0 491.363 4.511 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000008837755 554738829 /nfs/dbraw/zinc/73/88/29/554738829.db2.gz AKCIPJYGANWZPF-OAQYLSRUSA-N -1 0 476.510 4.998 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000008856322 554752304 /nfs/dbraw/zinc/75/23/04/554752304.db2.gz FNAJBFCLOFPYDC-SFHVURJKSA-N -1 0 456.907 4.597 50 30 JJEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893729 554782621 /nfs/dbraw/zinc/78/26/21/554782621.db2.gz HXZUFYLFDHFYES-NRFANRHFSA-N -1 0 450.878 4.984 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000008901747 554795313 /nfs/dbraw/zinc/79/53/13/554795313.db2.gz MGXPKRNPZLGJDP-NRFANRHFSA-N -1 0 492.509 4.698 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C ZINC000008926637 554823638 /nfs/dbraw/zinc/82/36/38/554823638.db2.gz GDSNPDZDWSJHLR-INIZCTEOSA-N -1 0 472.519 4.612 50 30 JJEARM CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000008993718 554853901 /nfs/dbraw/zinc/85/39/01/554853901.db2.gz DYNHZPOHOMJWCT-RMMZIZBISA-N -1 0 476.308 4.679 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008996637 554857734 /nfs/dbraw/zinc/85/77/34/554857734.db2.gz YKHUBZGVDUFCHV-HXUWFJFHSA-N -1 0 483.318 4.927 50 30 JJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996867 554858302 /nfs/dbraw/zinc/85/83/02/554858302.db2.gz QPTNKXOZFAJOCA-JOCHJYFZSA-N -1 0 480.904 4.993 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009007884 554861522 /nfs/dbraw/zinc/86/15/22/554861522.db2.gz AJJNXRCXSFFKJD-HXUWFJFHSA-N -1 0 462.483 4.689 50 30 JJEARM O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)o1 ZINC000009235945 555010070 /nfs/dbraw/zinc/01/00/70/555010070.db2.gz LRLKPZZPMXLAIR-WGOQTCKBSA-N -1 0 469.505 4.620 50 30 JJEARM CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019890692 555530123 /nfs/dbraw/zinc/53/01/23/555530123.db2.gz HHRRGWUFVBJXLB-UHFFFAOYSA-N -1 0 451.563 4.856 50 30 JJEARM CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCC ZINC000019890694 555530157 /nfs/dbraw/zinc/53/01/57/555530157.db2.gz RCVOIFSLVZHDEN-UHFFFAOYSA-N -1 0 473.953 4.635 50 30 JJEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000019926614 555542304 /nfs/dbraw/zinc/54/23/04/555542304.db2.gz SMXVEQODVHNQOL-UHFFFAOYSA-N -1 0 452.410 4.595 50 30 JJEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1 ZINC000013722142 555597803 /nfs/dbraw/zinc/59/78/03/555597803.db2.gz QMACMAMJTNLBJI-SFHVURJKSA-N -1 0 455.923 4.600 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000013898432 555645170 /nfs/dbraw/zinc/64/51/70/555645170.db2.gz DJSHIXPBAFYXAD-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM COc1ccc2c(c1)CCC(=CNc1ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc1)C2=O ZINC000017160697 556229707 /nfs/dbraw/zinc/22/97/07/556229707.db2.gz IIJFEBWXTCFYQQ-OBGWFSINSA-N -1 0 486.553 4.564 50 30 JJEARM CC(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000027551451 556296471 /nfs/dbraw/zinc/29/64/71/556296471.db2.gz DMYXLIQQIKMVBE-HSZRJFAPSA-N -1 0 480.517 4.942 50 30 JJEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000013118819 556331380 /nfs/dbraw/zinc/33/13/80/556331380.db2.gz JDBRXFJMLYAODI-LJQANCHMSA-N -1 0 480.274 4.535 50 30 JJEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000008694726 569593340 /nfs/dbraw/zinc/59/33/40/569593340.db2.gz XNLDLILOCXJKGA-OAQYLSRUSA-N -1 0 486.362 4.981 50 30 JJEARM CCOC(=O)c1csc(=NNC(=CC(=O)c2ccc(Br)cc2)C(F)(F)F)[n-]1 ZINC000008694811 569593351 /nfs/dbraw/zinc/59/33/51/569593351.db2.gz IOKFUKHSRQPVPN-XKZIYDEJSA-N -1 0 464.263 4.686 50 30 JJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OC ZINC000064797416 569630363 /nfs/dbraw/zinc/63/03/63/569630363.db2.gz XPFIRPGBGHHIKR-INIZCTEOSA-N -1 0 451.475 4.747 50 30 JJEARM CCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])S/C1=N/c1ccc(OCC)cc1 ZINC000097464846 569745107 /nfs/dbraw/zinc/74/51/07/569745107.db2.gz XLYSTHUOZSBKMB-POJNRUHKSA-N -1 0 457.508 4.722 50 30 JJEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2Br)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005849 569751071 /nfs/dbraw/zinc/75/10/71/569751071.db2.gz ORQUYPBEIBAQPB-HIXSDJFHSA-N -1 0 464.279 4.576 50 30 JJEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3[O-])cc2)CC1 ZINC000100025071 569751377 /nfs/dbraw/zinc/75/13/77/569751377.db2.gz ODPBMHXHDLXWBL-YDZHTSKRSA-N -1 0 450.764 4.617 50 30 JJEARM COc1cccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)c1 ZINC000100373547 569758338 /nfs/dbraw/zinc/75/83/38/569758338.db2.gz KKFRCWQSCKCWEY-HKOYGPOVSA-N -1 0 470.352 4.772 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Br)c2)no1 ZINC000100446439 569761425 /nfs/dbraw/zinc/76/14/25/569761425.db2.gz RVCAXXMXMUMITE-WOOAAIBNSA-N -1 0 453.292 4.680 50 30 JJEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000100527862 569763879 /nfs/dbraw/zinc/76/38/79/569763879.db2.gz INQAQRXOEPXZGQ-LGUFXXKBSA-N -1 0 452.927 4.613 50 30 JJEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101239070 569787803 /nfs/dbraw/zinc/78/78/03/569787803.db2.gz NQKKNEFYLSAISN-SFHVURJKSA-N -1 0 484.375 4.549 50 30 JJEARM O=c1c(N=Nc2ccc(I)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101474263 569798974 /nfs/dbraw/zinc/79/89/74/569798974.db2.gz INCINTGGWNJVMY-HIXSDJFHSA-N -1 0 466.282 4.510 50 30 JJEARM N#CCCn1cc(C=CC(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21 ZINC000040129891 569816929 /nfs/dbraw/zinc/81/69/29/569816929.db2.gz NLEWZHDDKGJCKB-VQHVLOKHSA-N -1 0 472.448 4.804 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 ZINC000102930618 569828074 /nfs/dbraw/zinc/82/80/74/569828074.db2.gz PDEMZSAEIUISBI-IUKMQXEJSA-N -1 0 457.526 4.642 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102931739 569828627 /nfs/dbraw/zinc/82/86/27/569828627.db2.gz XQBVSTCDVOBHKA-LFVOPCPISA-N -1 0 450.447 4.663 50 30 JJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000104081150 569840554 /nfs/dbraw/zinc/84/05/54/569840554.db2.gz ZNQDJCHIGGMQAQ-ZHHPLPSFSA-N -1 0 476.916 4.933 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000252593095 570084160 /nfs/dbraw/zinc/08/41/60/570084160.db2.gz BJJVDKNJTZUHNA-NUIIPWOLSA-N -1 0 461.326 4.937 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000252593096 570084228 /nfs/dbraw/zinc/08/42/28/570084228.db2.gz BJJVDKNJTZUHNA-UVYYMYQDSA-N -1 0 461.326 4.937 50 30 JJEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000252618089 570086900 /nfs/dbraw/zinc/08/69/00/570086900.db2.gz LDNDEGJTQIJDKK-UHFFFAOYSA-N -1 0 467.938 4.831 50 30 JJEARM COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000252628243 570088826 /nfs/dbraw/zinc/08/88/26/570088826.db2.gz SLOXYCFIBLYCLA-DCTSMLRYSA-N -1 0 478.526 4.944 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C ZINC000252634334 570089720 /nfs/dbraw/zinc/08/97/20/570089720.db2.gz WMLDODHHYRYCGQ-UHFFFAOYSA-N -1 0 499.350 4.980 50 30 JJEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)SC1=Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000252640263 570090295 /nfs/dbraw/zinc/09/02/95/570090295.db2.gz YSDZEXPRUNKPRT-CQSZACIVSA-N -1 0 458.754 4.943 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000257360830 570153899 /nfs/dbraw/zinc/15/38/99/570153899.db2.gz KHHCHMMZQMHIEE-LJYVHDEMSA-N -1 0 494.632 4.625 50 30 JJEARM O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000334160768 570184743 /nfs/dbraw/zinc/18/47/43/570184743.db2.gz MBSWGRRVJKLIOP-CCVNUDIWSA-N -1 0 495.447 4.599 50 30 JJEARM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-] ZINC000004512836 194391092 /nfs/dbraw/zinc/39/10/92/194391092.db2.gz KSRNAAZGRNSIIB-UHFFFAOYSA-N -1 0 454.519 4.559 50 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486.480 4.790 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000102554136 130204902 /nfs/dbraw/zinc/20/49/02/130204902.db2.gz PMYZERAVSFFUTJ-ZHHPLPSFSA-N -1 0 456.454 4.781 50 30 JJEARM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102608671 130222882 /nfs/dbraw/zinc/22/28/82/130222882.db2.gz APRNLYHPXBFAID-MRJHHRETSA-N -1 0 491.569 4.542 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102709261 130255385 /nfs/dbraw/zinc/25/53/85/130255385.db2.gz IORQDCHQWBNZDW-NHFXJNLRSA-N -1 0 483.318 4.689 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102718071 130264256 /nfs/dbraw/zinc/26/42/56/130264256.db2.gz LDGQIHSEXJRZSZ-NHFXJNLRSA-N -1 0 483.318 4.771 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102733567 130277389 /nfs/dbraw/zinc/27/73/89/130277389.db2.gz KWKRBPQBTUNTQI-HVESIFNPSA-N -1 0 468.556 4.624 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102798661 130307065 /nfs/dbraw/zinc/30/70/65/130307065.db2.gz XJUFCCHPZVUTOQ-SELCWUDQSA-N -1 0 484.480 4.533 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102799836 130309137 /nfs/dbraw/zinc/30/91/37/130309137.db2.gz MKTNJYYSMZRXJL-DPEHCCBOSA-N -1 0 474.947 4.579 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102804804 130312263 /nfs/dbraw/zinc/31/22/63/130312263.db2.gz XMZDOIWLRPUEKZ-HVESIFNPSA-N -1 0 486.933 4.809 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102806164 130313458 /nfs/dbraw/zinc/31/34/58/130313458.db2.gz ITCFMKCHGLQTJL-LFVOPCPISA-N -1 0 459.285 4.925 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102877911 130351613 /nfs/dbraw/zinc/35/16/13/130351613.db2.gz WBAHCJNQQFWYOB-WOOAAIBNSA-N -1 0 450.447 4.663 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102881042 130357539 /nfs/dbraw/zinc/35/75/39/130357539.db2.gz WDRHUHINYYSURS-LFVOPCPISA-N -1 0 461.455 4.732 50 30 JJEARM C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)ccc1OC ZINC000015082281 518318969 /nfs/dbraw/zinc/31/89/69/518318969.db2.gz IDXNOEWSNHNYQS-MRXNPFEDSA-N -1 0 451.475 4.747 50 30 JJEARM C=CCOc1ccc(C=CC(=O)N(Cc2ccccc2)Cc2nc(=O)c3sccc3[n-]2)cc1 ZINC000009513693 519010953 /nfs/dbraw/zinc/01/09/53/519010953.db2.gz JTWDVCGOCLYMDZ-JLHYYAGUSA-N -1 0 457.555 4.792 50 30 JJEARM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC ZINC000033414380 519014721 /nfs/dbraw/zinc/01/47/21/519014721.db2.gz WFDBAEBPQYJJNB-GDNBJRDFSA-N -1 0 486.908 4.827 50 30 JJEARM C=CCc1ccccc1OCCOc1ccc(C)cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000009113178 519145417 /nfs/dbraw/zinc/14/54/17/519145417.db2.gz BOTNFKUKRYIMOM-LYBHJNIJSA-N -1 0 454.526 4.643 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccs2)cc1 ZINC000009041858 520330941 /nfs/dbraw/zinc/33/09/41/520330941.db2.gz YTWWDEJLPDNVOA-SFHVURJKSA-N -1 0 498.582 4.871 50 30 JJEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C(C)C)s2)ccc1O ZINC000016750850 520782682 /nfs/dbraw/zinc/78/26/82/520782682.db2.gz SZVIHHHEKZCVJU-IBGZPJMESA-N -1 0 483.521 4.688 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009042070 520882368 /nfs/dbraw/zinc/88/23/68/520882368.db2.gz QHDJXQSMCWGPBS-HXUWFJFHSA-N -1 0 479.514 4.850 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3sc(C)nc3C)C(=O)C(=O)N2c2nnc(C(C)C)s2)cc1 ZINC000016742128 521269204 /nfs/dbraw/zinc/26/92/04/521269204.db2.gz MGUHXSGGBUEODS-KRWDZBQOSA-N -1 0 484.603 4.916 50 30 JJEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009805689 521463431 /nfs/dbraw/zinc/46/34/31/521463431.db2.gz QDPUNZYSGKEVRM-CPHBLVAVSA-N -1 0 484.618 4.876 50 30 JJEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009851563 521523161 /nfs/dbraw/zinc/52/31/61/521523161.db2.gz WNNKFGJGKORMPA-UVPKWBSNSA-N -1 0 466.346 4.672 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C ZINC000009066656 521612297 /nfs/dbraw/zinc/61/22/97/521612297.db2.gz MZKATHBNRAOUQW-GOSISDBHSA-N -1 0 466.515 4.621 50 30 JJEARM COC(=O)/C(=N\[N-]c1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009010037 522739062 /nfs/dbraw/zinc/73/90/62/522739062.db2.gz QMLCCFUSLODYSQ-YYADALCUSA-N -1 0 474.502 4.533 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009462279 522954105 /nfs/dbraw/zinc/95/41/05/522954105.db2.gz VTATYOXQEOTTFW-QFIPXVFZSA-N -1 0 490.468 4.538 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000009361115 522956409 /nfs/dbraw/zinc/95/64/09/522956409.db2.gz RIWQOIUDIGXQQY-QFIPXVFZSA-N -1 0 466.490 4.792 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016732210 523570580 /nfs/dbraw/zinc/57/05/80/523570580.db2.gz ZAAPBULESVZAEX-IBGZPJMESA-N -1 0 466.490 4.585 50 30 JJEARM CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009850148 523726423 /nfs/dbraw/zinc/72/64/23/523726423.db2.gz ARYHBSZTJNKMQM-OLIJMITPSA-N -1 0 458.754 4.943 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000009353575 524110544 /nfs/dbraw/zinc/11/05/44/524110544.db2.gz RCVFIMLNNJPFHD-LJQANCHMSA-N -1 0 480.473 4.829 50 30 JJEARM COc1ccc(N2CCN(Cc3c4c(c(C)cc3[O-])C(=O)/C(=C/c3ccc(F)cc3)O4)CC2)cc1 ZINC000041585679 524427310 /nfs/dbraw/zinc/42/73/10/524427310.db2.gz QKOJETWEYFWTRG-XYGWBWBKSA-N -1 0 474.532 4.787 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009235306 524890442 /nfs/dbraw/zinc/89/04/42/524890442.db2.gz HAQHJCZGZIJMGK-HXUWFJFHSA-N -1 0 468.506 4.699 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009185149 524892146 /nfs/dbraw/zinc/89/21/46/524892146.db2.gz NBQIAFGTSGMVDT-HXUWFJFHSA-N -1 0 480.473 4.829 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009235310 524910394 /nfs/dbraw/zinc/91/03/94/524910394.db2.gz HAQHJCZGZIJMGK-FQEVSTJZSA-N -1 0 468.506 4.699 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009241169 524910581 /nfs/dbraw/zinc/91/05/81/524910581.db2.gz PZFHIZFTYWAJNE-NRFANRHFSA-N -1 0 476.510 4.998 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009185153 524910887 /nfs/dbraw/zinc/91/08/87/524910887.db2.gz NBQIAFGTSGMVDT-FQEVSTJZSA-N -1 0 480.473 4.829 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009374804 524979464 /nfs/dbraw/zinc/97/94/64/524979464.db2.gz LOGURDIKTHQRQL-BUXKBTBVSA-N -1 0 452.919 4.903 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000009292807 525050808 /nfs/dbraw/zinc/05/08/08/525050808.db2.gz VFPILFNFYRFRGK-HSZRJFAPSA-N -1 0 456.454 4.938 50 30 JJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000009370667 525219945 /nfs/dbraw/zinc/21/99/45/525219945.db2.gz MJLHEBZFKCELDC-OAQYLSRUSA-N -1 0 457.910 4.572 50 30 JJEARM Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000044859344 525265101 /nfs/dbraw/zinc/26/51/01/525265101.db2.gz BXIMKTOXDQQXDV-HSZRJFAPSA-N -1 0 470.529 4.800 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3cccnc3)ccc2O1 ZINC000009242924 525517308 /nfs/dbraw/zinc/51/73/08/525517308.db2.gz GABCEJYYHWXBPB-MCMMXHMISA-N -1 0 487.512 4.937 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000009271125 525670426 /nfs/dbraw/zinc/67/04/26/525670426.db2.gz JQTMZUIGTNKOMZ-LJQANCHMSA-N -1 0 450.447 4.820 50 30 JJEARM COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1OCC(=O)[O-] ZINC000005225506 525859832 /nfs/dbraw/zinc/85/98/32/525859832.db2.gz IFRZMSAQJISGIK-UHFFFAOYSA-N -1 0 454.519 4.559 50 30 biogenic JJEARM C[C@H](c1ccccc1)n1c([N-]S(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 ZINC000006101783 526110071 /nfs/dbraw/zinc/11/00/71/526110071.db2.gz LPWPFFBOFUFUEB-QGZVFWFLSA-N -1 0 453.527 4.866 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000009763647 526376459 /nfs/dbraw/zinc/37/64/59/526376459.db2.gz HLFUNJBSMBLKST-HGFVNXKRSA-N -1 0 483.546 4.746 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000009356958 526824762 /nfs/dbraw/zinc/82/47/62/526824762.db2.gz BPPIVEQZFFSKSL-QGZVFWFLSA-N -1 0 483.502 4.938 50 30 JJEARM O=C1C(=N[N-]c2nnc3c4ccccc4[nH]c3n2)c2cc(Br)ccc2N1Cc1ccccc1 ZINC000015776855 526949580 /nfs/dbraw/zinc/94/95/80/526949580.db2.gz CJUGVXIMYYBMGZ-ANYBSYGZSA-N -1 0 498.344 4.632 50 30 JJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000008872074 526949969 /nfs/dbraw/zinc/94/99/69/526949969.db2.gz FVOIHBVEMIZSHK-GFMRDNFCSA-N -1 0 464.279 4.576 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009271221 526962196 /nfs/dbraw/zinc/96/21/96/526962196.db2.gz CTYOWWVSPNPKLF-GOSISDBHSA-N -1 0 453.451 4.590 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000019787568 527578788 /nfs/dbraw/zinc/57/87/88/527578788.db2.gz JYJPAHOLUZIKKW-FQEVSTJZSA-N -1 0 490.325 4.812 50 30 JJEARM O=C([O-])COc1cccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c1 ZINC000022565223 527618273 /nfs/dbraw/zinc/61/82/73/527618273.db2.gz HGOYWIRGFIIITI-CMNMZUORSA-N -1 0 458.539 4.823 50 30 JJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000096279717 535208272 /nfs/dbraw/zinc/20/82/72/535208272.db2.gz ABEGTQXUQVCJAG-FPTDNZKUSA-N -1 0 498.557 4.685 50 30 JJEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102865145 535284199 /nfs/dbraw/zinc/28/41/99/535284199.db2.gz FTRHNMKFCGJNPA-WOOAAIBNSA-N -1 0 496.541 4.555 50 30 JJEARM CCCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102876850 535284409 /nfs/dbraw/zinc/28/44/09/535284409.db2.gz WQFDQKNXPQUVFW-GHNGSUTGSA-N -1 0 498.582 4.715 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000102713419 536854628 /nfs/dbraw/zinc/85/46/28/536854628.db2.gz FECQTPKUSHUVLR-IUKMQXEJSA-N -1 0 457.526 4.642 50 30 JJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001155157 553918650 /nfs/dbraw/zinc/91/86/50/553918650.db2.gz HILUCKHGUUUCAX-JOCHJYFZSA-N -1 0 459.458 4.560 50 30 JJEARM C/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000001233077 553936723 /nfs/dbraw/zinc/93/67/23/553936723.db2.gz IBNABLROSRMFAG-XHOYQDIRSA-N -1 0 476.554 4.683 50 30 JJEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000001916336 554003907 /nfs/dbraw/zinc/00/39/07/554003907.db2.gz VXAGIMFJFLQXMX-LSFURLLWSA-N -1 0 457.275 4.809 50 30 JJEARM NC(=O)c1c([N-]C(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 ZINC000002050097 554010459 /nfs/dbraw/zinc/01/04/59/554010459.db2.gz OXIFEYAHAHIJSD-UHFFFAOYSA-N -1 0 483.409 4.528 50 30 JJEARM N#Cc1c2c(sc1[N-]C(NC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F)CCCCC2 ZINC000002281518 554131209 /nfs/dbraw/zinc/13/12/09/554131209.db2.gz VEZFEQYPDIWQRT-UHFFFAOYSA-N -1 0 462.419 4.946 50 30 JJEARM C[C@@H](c1ccccc1)n1c([N-]S(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 ZINC000006101782 554505393 /nfs/dbraw/zinc/50/53/93/554505393.db2.gz LPWPFFBOFUFUEB-KRWDZBQOSA-N -1 0 453.527 4.866 50 30 JJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000008398112 554573127 /nfs/dbraw/zinc/57/31/27/554573127.db2.gz RUIABMOLXPCYGX-DAFNUICNSA-N -1 0 478.306 4.885 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc([N+](=O)[O-])ccc1C ZINC000008424391 554579400 /nfs/dbraw/zinc/57/94/00/554579400.db2.gz MTTFKFVNAVIHKH-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM Cc1cc(N=NCc2ccccc2O)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000008444961 554594427 /nfs/dbraw/zinc/59/44/27/554594427.db2.gz YDOVFOGJCYABGG-ZVBGSRNCSA-N -1 0 478.144 4.834 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)s1 ZINC000008741080 554643577 /nfs/dbraw/zinc/64/35/77/554643577.db2.gz XLXZTDPHYBQFNK-LJQANCHMSA-N -1 0 453.495 4.556 50 30 JJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008779105 554675956 /nfs/dbraw/zinc/67/59/56/554675956.db2.gz ABIMLWPPUGCCKL-IBGZPJMESA-N -1 0 465.487 4.621 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)nc1C ZINC000008779272 554676105 /nfs/dbraw/zinc/67/61/05/554676105.db2.gz FWOQNYNKOMGVCI-KRWDZBQOSA-N -1 0 484.530 4.778 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)nc1C ZINC000008779273 554676139 /nfs/dbraw/zinc/67/61/39/554676139.db2.gz FODZHTQTKJBYNG-LJQANCHMSA-N -1 0 496.491 4.855 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2OC)nc1C ZINC000008779318 554676597 /nfs/dbraw/zinc/67/65/97/554676597.db2.gz IXWYIDJVJOPHGR-SFHVURJKSA-N -1 0 496.566 4.647 50 30 JJEARM Cc1c2cc(F)ccc2oc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000008826170 554715480 /nfs/dbraw/zinc/71/54/80/554715480.db2.gz BGWBSBMIQPCHMI-UHFFFAOYSA-N -1 0 454.483 4.724 50 30 JJEARM O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000008871680 554767582 /nfs/dbraw/zinc/76/75/82/554767582.db2.gz MNRJBHAVRFNBDA-NCXNESTMSA-N -1 0 454.316 4.843 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009235954 555010126 /nfs/dbraw/zinc/01/01/26/555010126.db2.gz IXIAKJXIIISLGV-INIZCTEOSA-N -1 0 486.303 4.597 50 30 JJEARM COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2cccs2)cc1 ZINC000013144399 555341256 /nfs/dbraw/zinc/34/12/56/555341256.db2.gz RAXUOSTYFQBQTR-FDHBPBSMSA-N -1 0 495.582 4.615 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000013193289 555369172 /nfs/dbraw/zinc/36/91/72/555369172.db2.gz YYGXIAMDNODGAK-FQEVSTJZSA-N -1 0 478.298 4.930 50 30 JJEARM COC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2[O-])sc2c1CCN(C)C2 ZINC000019995922 555576994 /nfs/dbraw/zinc/57/69/94/555576994.db2.gz GSZOIYOWDCZRRI-IFRROFPPSA-N -1 0 488.201 4.504 50 30 JJEARM C=CCOc1c(Cl)cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OCC ZINC000013955248 555659670 /nfs/dbraw/zinc/65/96/70/555659670.db2.gz VAZNPNBFWDZNFB-WJDWOHSUSA-N -1 0 481.020 4.911 50 30 JJEARM CSc1[n-]c(=O)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1C#N ZINC000024745818 556147807 /nfs/dbraw/zinc/14/78/07/556147807.db2.gz XGXQRWIDYFDGTQ-UHFFFAOYSA-N -1 0 472.448 4.904 50 30 JJEARM C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000024754800 556150097 /nfs/dbraw/zinc/15/00/97/556150097.db2.gz ZHCHAXNDTHECOH-QGZVFWFLSA-N -1 0 459.575 4.830 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2)nc1C ZINC000016944295 556182308 /nfs/dbraw/zinc/18/23/08/556182308.db2.gz FVOPKLRDHGJDOZ-GOSISDBHSA-N -1 0 466.490 4.550 50 30 JJEARM CC(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000027551447 556296524 /nfs/dbraw/zinc/29/65/24/556296524.db2.gz DMYXLIQQIKMVBE-QHCPKHFHSA-N -1 0 480.517 4.942 50 30 JJEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000013118820 556331413 /nfs/dbraw/zinc/33/14/13/556331413.db2.gz JDBRXFJMLYAODI-IBGZPJMESA-N -1 0 480.274 4.535 50 30 JJEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000013121652 556338626 /nfs/dbraw/zinc/33/86/26/556338626.db2.gz LSNFIRITVLJICT-IBGZPJMESA-N -1 0 453.267 4.766 50 30 JJEARM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000030809257 556374886 /nfs/dbraw/zinc/37/48/86/556374886.db2.gz UPXLHSQUBISSHO-GATIEOLUSA-N -1 0 470.869 4.765 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000008737831 569602150 /nfs/dbraw/zinc/60/21/50/569602150.db2.gz VAUAJTXLMOVJPA-INIZCTEOSA-N -1 0 472.906 4.576 50 30 JJEARM CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)c(C#N)c(=O)[n-]1)CCCC2 ZINC000071405440 569697213 /nfs/dbraw/zinc/69/72/13/569697213.db2.gz YGADJKAYRFVYBN-UHFFFAOYSA-N -1 0 494.598 4.569 50 30 JJEARM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc(Br)c1O ZINC000072189899 569699883 /nfs/dbraw/zinc/69/98/83/569699883.db2.gz VXFBMIPUCQOIIY-QIHNDPBESA-N -1 0 491.363 4.876 50 30 JJEARM C=CCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000083333092 569708717 /nfs/dbraw/zinc/70/87/17/569708717.db2.gz PCYQNXXLGBUKHP-PDGQHHTCSA-N -1 0 460.361 4.866 50 30 JJEARM CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466974 569745237 /nfs/dbraw/zinc/74/52/37/569745237.db2.gz YWAPORSTUOKRAH-UNUVPQTFSA-N -1 0 490.965 4.835 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000100149588 569753946 /nfs/dbraw/zinc/75/39/46/569753946.db2.gz OPUDYWCRDRFGRJ-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000100149516 569754006 /nfs/dbraw/zinc/75/40/06/569754006.db2.gz XLIHRMVLUSMWFB-HKOYGPOVSA-N -1 0 454.899 4.871 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100149791 569754022 /nfs/dbraw/zinc/75/40/22/569754022.db2.gz HTMIXNZIHNXADG-JJIBRWJFSA-N -1 0 458.316 4.902 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100310893 569757244 /nfs/dbraw/zinc/75/72/44/569757244.db2.gz CXLDBXSRMVEKAN-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OCC ZINC000100319563 569757337 /nfs/dbraw/zinc/75/73/37/569757337.db2.gz GLJAGCGACLRCCA-YCBMQGOFSA-N -1 0 452.532 4.972 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 ZINC000100446412 569761379 /nfs/dbraw/zinc/76/13/79/569761379.db2.gz GYNDHPGPYNWCCD-SELCWUDQSA-N -1 0 457.255 4.511 50 30 JJEARM O=C([O-])c1ccccc1C1=C2C=CC(=O)C(Br)=C2O[C@H]2C(Br)C(=O)C=C[C@H]12 ZINC000101051876 569780548 /nfs/dbraw/zinc/78/05/48/569780548.db2.gz IOVKTWVYZPLVNZ-ADLMAVQZSA-N -1 0 492.119 4.633 50 30 JJEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069920 569781129 /nfs/dbraw/zinc/78/11/29/569781129.db2.gz VKCMLEKCYRZIHD-YDJIHCHBSA-N -1 0 478.298 4.774 50 30 JJEARM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000101072773 569781419 /nfs/dbraw/zinc/78/14/19/569781419.db2.gz KBJTZJRNXIZGIH-NHFXJNLRSA-N -1 0 479.286 4.984 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000101104137 569782993 /nfs/dbraw/zinc/78/29/93/569782993.db2.gz CCEOBMGOGHKCGQ-NHFXJNLRSA-N -1 0 479.286 4.984 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000101104153 569782999 /nfs/dbraw/zinc/78/29/99/569782999.db2.gz GWXSCKSQTDAIDJ-YDJIHCHBSA-N -1 0 479.286 4.984 50 30 JJEARM CC(=CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)Cc1cccc([N+](=O)[O-])c1[O-] ZINC000037345769 569783174 /nfs/dbraw/zinc/78/31/74/569783174.db2.gz GGZLJOIIVFNUAU-ZKSVZRDSSA-N -1 0 474.525 4.721 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287422 569789514 /nfs/dbraw/zinc/78/95/14/569789514.db2.gz CMDQFSYWVHYUGS-JBCNATCCSA-N -1 0 450.878 4.828 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287843 569789724 /nfs/dbraw/zinc/78/97/24/569789724.db2.gz BCVZZFDJKNRUQJ-LFVOPCPISA-N -1 0 452.919 4.988 50 30 JJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313278 569791969 /nfs/dbraw/zinc/79/19/69/569791969.db2.gz RWDCZUUIMVDBLQ-MRJHHRETSA-N -1 0 495.329 4.937 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000102861156 569824932 /nfs/dbraw/zinc/82/49/32/569824932.db2.gz QOMIVLPPWNQVND-YDJIHCHBSA-N -1 0 498.532 4.551 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C ZINC000102872852 569826040 /nfs/dbraw/zinc/82/60/40/569826040.db2.gz LBOYFCOBEHQTRH-GHNGSUTGSA-N -1 0 498.944 4.526 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102875665 569826424 /nfs/dbraw/zinc/82/64/24/569826424.db2.gz MGRKUQMZIJNQIN-GROYHEBESA-N -1 0 486.908 4.657 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2cccs2)nc1C ZINC000102929655 569827897 /nfs/dbraw/zinc/82/78/97/569827897.db2.gz FNUROPJWKVNGCJ-GHNGSUTGSA-N -1 0 498.582 4.715 50 30 JJEARM COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)c1 ZINC000044859280 569839566 /nfs/dbraw/zinc/83/95/66/569839566.db2.gz SNUVAFWTQXYQRU-QHCPKHFHSA-N -1 0 486.528 4.500 50 30 JJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000104081153 569840524 /nfs/dbraw/zinc/84/05/24/569840524.db2.gz ZNQDJCHIGGMQAQ-AYWGPLOBSA-N -1 0 476.916 4.933 50 30 JJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000252606318 570085614 /nfs/dbraw/zinc/08/56/14/570085614.db2.gz GQZKOHYZQUKUIO-UHFFFAOYSA-N -1 0 481.490 4.684 50 30 JJEARM CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252625135 570088167 /nfs/dbraw/zinc/08/81/67/570088167.db2.gz QEAVENBASBASTM-RUTCVDLDSA-N -1 0 491.363 4.788 50 30 JJEARM Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)c2ccccc21 ZINC000253402120 570096708 /nfs/dbraw/zinc/09/67/08/570096708.db2.gz GBAAAICUNGZKOM-AYUJEJKZSA-N -1 0 495.487 4.699 50 30 JJEARM Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000263586772 570172020 /nfs/dbraw/zinc/17/20/20/570172020.db2.gz XSYVZALYAVMGEC-BRTCBXNNSA-N -1 0 465.461 4.934 50 30 JJEARM C=CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O ZINC000002772925 194165522 /nfs/dbraw/zinc/16/55/22/194165522.db2.gz LZXHKVFIGFVIGA-GZTJUZNOSA-N -1 0 459.321 4.604 50 30 JJEARM O=C(Oc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1)c1ccc(Br)cc1 ZINC000008386443 194439588 /nfs/dbraw/zinc/43/95/88/194439588.db2.gz CEJYQLXGCXZUKP-DHRITJCHSA-N -1 0 487.317 4.934 50 30 JJEARM O=C([O-])c1ccc(NC(=S)N[C@@H](NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)cc1 ZINC000008686770 194477175 /nfs/dbraw/zinc/47/71/75/194477175.db2.gz CZEUXLLHWHUTFN-SCBHQAGPSA-N -1 0 472.781 4.608 50 30 aggregator JJEARM COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000012648379 195074675 /nfs/dbraw/zinc/07/46/75/195074675.db2.gz MGWJMTARNZAPFS-HMAPJEAMSA-N -1 0 460.511 4.864 50 30 JJEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102486014 130140157 /nfs/dbraw/zinc/14/01/57/130140157.db2.gz BGBFVLRXMYQOIG-NHFXJNLRSA-N -1 0 464.474 4.972 50 30 JJEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102517658 130170260 /nfs/dbraw/zinc/17/02/60/130170260.db2.gz AUDMNUTZXJDBNM-GROYHEBESA-N -1 0 454.693 4.543 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000102520418 130173099 /nfs/dbraw/zinc/17/30/99/130173099.db2.gz IRVIYYCRWHHXDF-YDJIHCHBSA-N -1 0 490.325 4.655 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000102528188 130180744 /nfs/dbraw/zinc/18/07/44/130180744.db2.gz UIAATNPLVBFMSV-GHNGSUTGSA-N -1 0 465.418 4.563 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102535604 130190286 /nfs/dbraw/zinc/19/02/86/130190286.db2.gz USUXRFPBKJWFHY-NHFXJNLRSA-N -1 0 464.474 4.972 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102627816 130227124 /nfs/dbraw/zinc/22/71/24/130227124.db2.gz FFHIEUJJQVUSNH-QJGVGSKSSA-N -1 0 452.919 4.746 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)nc1C ZINC000102714291 130260192 /nfs/dbraw/zinc/26/01/92/130260192.db2.gz XRINIQPKJHDQRI-LFVOPCPISA-N -1 0 496.541 4.635 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102718073 130264196 /nfs/dbraw/zinc/26/41/96/130264196.db2.gz LDGQIHSEXJRZSZ-YDJIHCHBSA-N -1 0 483.318 4.771 50 30 JJEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102732719 130276689 /nfs/dbraw/zinc/27/66/89/130276689.db2.gz MQGRKTUFFPDSSO-HOGKFDNTSA-N -1 0 497.334 4.782 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102799859 130309114 /nfs/dbraw/zinc/30/91/14/130309114.db2.gz DGCCWCWGRQOFAV-UYTDBDHRSA-N -1 0 472.906 4.501 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102804682 130312510 /nfs/dbraw/zinc/31/25/10/130312510.db2.gz OCNHPHKMTKLBTC-GROYHEBESA-N -1 0 486.933 4.809 50 30 JJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102872734 130344178 /nfs/dbraw/zinc/34/41/78/130344178.db2.gz KMIBMEKGSVBNQQ-MRJHHRETSA-N -1 0 488.496 4.848 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000102878020 130351772 /nfs/dbraw/zinc/35/17/72/130351772.db2.gz KVDVWMFSYAVAIZ-NHFXJNLRSA-N -1 0 490.325 4.655 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102879351 130353985 /nfs/dbraw/zinc/35/39/85/130353985.db2.gz YDNZNBQZYGPBLQ-NHFXJNLRSA-N -1 0 468.506 4.543 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000102888691 130369659 /nfs/dbraw/zinc/36/96/59/130369659.db2.gz VXMSXMNGIGANKT-WOOAAIBNSA-N -1 0 453.292 4.680 50 30 JJEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC ZINC000002971243 518319499 /nfs/dbraw/zinc/31/94/99/518319499.db2.gz YKXGCHIJMMJORQ-JLHYYAGUSA-N -1 0 461.326 4.686 50 30 JJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OC ZINC000015082702 518330444 /nfs/dbraw/zinc/33/04/44/518330444.db2.gz GKDUKZMKLNZXJB-MRXNPFEDSA-N -1 0 451.475 4.747 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C ZINC000009187564 518496436 /nfs/dbraw/zinc/49/64/36/518496436.db2.gz VHXBVEWQFZZYGZ-XUSGNXJCSA-N -1 0 492.528 4.900 50 30 JJEARM C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000012379089 519017832 /nfs/dbraw/zinc/01/78/32/519017832.db2.gz LZXHKVFIGFVIGA-BOPFTXTBSA-N -1 0 459.321 4.604 50 30 JJEARM CCOc1cc(Br)c(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000009296027 520649428 /nfs/dbraw/zinc/64/94/28/520649428.db2.gz FVLLWJDHLNCQBE-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000009472213 520862689 /nfs/dbraw/zinc/86/26/89/520862689.db2.gz VQKMKCYQQGFDIS-FQEVSTJZSA-N -1 0 467.522 4.947 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000027497343 520897311 /nfs/dbraw/zinc/89/73/11/520897311.db2.gz ZOYOWQJDTPIWQO-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000022146459 521234702 /nfs/dbraw/zinc/23/47/02/521234702.db2.gz BLCNXPSJTYMJLL-HSEDLZSMSA-N -1 0 463.530 4.708 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3cc4cccc(OC)c4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016742289 521236500 /nfs/dbraw/zinc/23/65/00/521236500.db2.gz XBFPYKBKFNHCNE-HXUWFJFHSA-N -1 0 491.525 4.783 50 30 JJEARM CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000022146454 521265183 /nfs/dbraw/zinc/26/51/83/521265183.db2.gz BLCNXPSJTYMJLL-GCTXXEFPSA-N -1 0 463.530 4.708 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009446361 521266631 /nfs/dbraw/zinc/26/66/31/521266631.db2.gz WNFKTAIYTPKXKF-NRFANRHFSA-N -1 0 468.893 4.827 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccccc2F)nc1C ZINC000009472278 521610512 /nfs/dbraw/zinc/61/05/12/521610512.db2.gz AKBMNNKUCBUPCQ-IBGZPJMESA-N -1 0 498.507 4.998 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccc(F)c2)nc1C ZINC000016730326 521611818 /nfs/dbraw/zinc/61/18/18/521611818.db2.gz TVONMDXWISWXMB-LJQANCHMSA-N -1 0 498.507 4.998 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000009046160 521611926 /nfs/dbraw/zinc/61/19/26/521611926.db2.gz BNLFWPJGAUPAMH-IBGZPJMESA-N -1 0 496.516 4.559 50 30 JJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000016742353 522167378 /nfs/dbraw/zinc/16/73/78/522167378.db2.gz NQEMKAZOMKQEJW-HXUWFJFHSA-N -1 0 474.494 4.767 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000016805425 522420053 /nfs/dbraw/zinc/42/00/53/522420053.db2.gz AVWBTBOPFAQUPW-SFHVURJKSA-N -1 0 484.480 4.608 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000009353934 522422977 /nfs/dbraw/zinc/42/29/77/522422977.db2.gz XHTLOGDTYWYGQB-HNNXBMFYSA-N -1 0 474.947 4.736 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 ZINC000009308830 522956967 /nfs/dbraw/zinc/95/69/67/522956967.db2.gz KZUHMPKTRIJVOO-DEOSSOPVSA-N -1 0 486.480 4.947 50 30 JJEARM COC(=O)[C@]([N-]c1ccc(F)cc1F)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000003619693 523826756 /nfs/dbraw/zinc/82/67/56/523826756.db2.gz KNKYRKRUEDVREE-INIZCTEOSA-N -1 0 487.303 4.529 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009373840 524107962 /nfs/dbraw/zinc/10/79/62/524107962.db2.gz VCBAAEAQXCWAGE-LJQANCHMSA-N -1 0 469.291 4.537 50 30 JJEARM COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000008397651 524381559 /nfs/dbraw/zinc/38/15/59/524381559.db2.gz TYWJLJJDLHPQCP-WEMUOSSPSA-N -1 0 498.524 4.946 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009124475 524977517 /nfs/dbraw/zinc/97/75/17/524977517.db2.gz QCEFUUISJZKOEB-HXPMCKFVSA-N -1 0 452.919 4.903 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 ZINC000012468633 525050863 /nfs/dbraw/zinc/05/08/63/525050863.db2.gz BQCVCUNVKIFUCW-SFHVURJKSA-N -1 0 457.255 4.668 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1 ZINC000009424298 525220791 /nfs/dbraw/zinc/22/07/91/525220791.db2.gz GIDHAMYLVCMRNP-GOSISDBHSA-N -1 0 456.907 4.597 50 30 JJEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3cccnc3)C2)cc1 ZINC000009348050 525398450 /nfs/dbraw/zinc/39/84/50/525398450.db2.gz DIHMTWJSIJQTCW-ACSYHNTCSA-N -1 0 497.551 4.856 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 ZINC000009242926 525518045 /nfs/dbraw/zinc/51/80/45/525518045.db2.gz GABCEJYYHWXBPB-DMZKTXOQSA-N -1 0 487.512 4.937 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009044715 525670087 /nfs/dbraw/zinc/67/00/87/525670087.db2.gz POJHVZZGFNNACK-IBGZPJMESA-N -1 0 477.454 4.589 50 30 JJEARM Cc1c(S(=O)(=O)[N-]c2cccc(C#N)c2)cc(-c2nc(-c3ccc(F)cc3)cs2)n1C ZINC000065008866 525886887 /nfs/dbraw/zinc/88/68/87/525886887.db2.gz RKWHEOOBDHROIN-UHFFFAOYSA-N -1 0 452.536 4.936 50 30 JJEARM Cc1cc(C=NNc2ccc(I)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000012364017 526095363 /nfs/dbraw/zinc/09/53/63/526095363.db2.gz TVFOYIOAJUSUBW-UUYOSTAYSA-N -1 0 459.287 4.843 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(OCc3ccccc3)c2)s1 ZINC000016742350 526355290 /nfs/dbraw/zinc/35/52/90/526355290.db2.gz VFXXQWYIABSRQX-NRFANRHFSA-N -1 0 473.510 4.801 50 30 JJEARM O=C([O-])c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)C3c5ccccc5C4c4ccccc43)o2)cc1 ZINC000015945798 526358963 /nfs/dbraw/zinc/35/89/63/526358963.db2.gz KHLQYFDWRZQNDC-OATTVJMTSA-N -1 0 488.499 4.871 50 30 JJEARM O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000009856535 526369284 /nfs/dbraw/zinc/36/92/84/526369284.db2.gz WVTDTMVHFMPQHU-FQEVSTJZSA-N -1 0 466.950 4.944 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000009403637 526824833 /nfs/dbraw/zinc/82/48/33/526824833.db2.gz FIDPGDIQZABCRS-LJQANCHMSA-N -1 0 491.550 4.912 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000009046725 526825158 /nfs/dbraw/zinc/82/51/58/526825158.db2.gz WISZHUAGHHZQQN-SFHVURJKSA-N -1 0 465.418 4.720 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009271222 526962154 /nfs/dbraw/zinc/96/21/54/526962154.db2.gz CTYOWWVSPNPKLF-SFHVURJKSA-N -1 0 453.451 4.590 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C ZINC000102677368 534958616 /nfs/dbraw/zinc/95/86/16/534958616.db2.gz IKPBHCPOTILEIW-HDTBSZCESA-N -1 0 492.528 4.743 50 30 JJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102694615 535830721 /nfs/dbraw/zinc/83/07/21/535830721.db2.gz NDSWJSBTYQUDKY-NHFXJNLRSA-N -1 0 475.482 4.986 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 ZINC000102713420 536854937 /nfs/dbraw/zinc/85/49/37/536854937.db2.gz FECQTPKUSHUVLR-NPJIAGGLSA-N -1 0 457.526 4.642 50 30 JJEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000102695595 537074258 /nfs/dbraw/zinc/07/42/58/537074258.db2.gz JQUKSXCSCFTNMN-LFVOPCPISA-N -1 0 459.285 4.925 50 30 JJEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1O ZINC000000977336 553889619 /nfs/dbraw/zinc/88/96/19/553889619.db2.gz GLGSJODRLBONAC-CPNJWEJPSA-N -1 0 480.517 4.824 50 30 JJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Br)c2)s1 ZINC000001131024 553914371 /nfs/dbraw/zinc/91/43/71/553914371.db2.gz VWUJBSZCXUQZHB-OAHLLOKOSA-N -1 0 474.336 4.800 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000001153174 553917423 /nfs/dbraw/zinc/91/74/23/553917423.db2.gz GHAMYILYWHTIJG-SFHVURJKSA-N -1 0 466.515 4.621 50 30 JJEARM C/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000001233075 553936756 /nfs/dbraw/zinc/93/67/56/553936756.db2.gz IBNABLROSRMFAG-RHOWTMNOSA-N -1 0 476.554 4.683 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1OC ZINC000001451125 553973716 /nfs/dbraw/zinc/97/37/16/553973716.db2.gz KGFCJXOHXSUYIN-FQEVSTJZSA-N -1 0 499.317 4.546 50 30 JJEARM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000002260465 554121546 /nfs/dbraw/zinc/12/15/46/554121546.db2.gz FHVVQFCHCAWETK-UFWORHAWSA-N -1 0 471.174 4.501 50 30 JJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 ZINC000002492039 554227315 /nfs/dbraw/zinc/22/73/15/554227315.db2.gz HLCIJUNESBWBKC-VWLOTQADSA-N -1 0 499.489 4.553 50 30 JJEARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)c(Cl)cc1Cl ZINC000002649032 554265626 /nfs/dbraw/zinc/26/56/26/554265626.db2.gz YYANELINKQCXNV-UHFFFAOYSA-N -1 0 476.341 4.927 50 30 JJEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCC(=O)Nc1ccccc1-c1ccccc1 ZINC000002664353 554277103 /nfs/dbraw/zinc/27/71/03/554277103.db2.gz YCNGEILJMGJVEX-UHFFFAOYSA-N -1 0 471.538 4.679 50 30 JJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1cccc(C(F)(F)F)c1 ZINC000002791518 554347130 /nfs/dbraw/zinc/34/71/30/554347130.db2.gz CKBQEZIHYAYFMO-YCPBAFNGSA-N -1 0 458.412 4.993 50 30 JJEARM Cc1c(C#N)c2nc3ccccc3n2c([O-])c1Cc1c(C)c(C#N)c2nc3ccccc3n2c1O ZINC000006143459 554509137 /nfs/dbraw/zinc/50/91/37/554509137.db2.gz AEVUCUCEIVZZNF-UHFFFAOYSA-N -1 0 458.481 4.651 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccs2)nc1C ZINC000006459117 554542129 /nfs/dbraw/zinc/54/21/29/554542129.db2.gz IZUBOZZUNWIGAI-QGZVFWFLSA-N -1 0 480.523 4.829 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000006474000 554543913 /nfs/dbraw/zinc/54/39/13/554543913.db2.gz OMHYGUHQMYVFJD-MMTVBGGISA-N -1 0 467.525 4.847 50 30 JJEARM COc1c(Br)cc(Br)cc1C=NNc1nnc2c3cc(C)ccc3nc-2[n-]1 ZINC000008386720 554569680 /nfs/dbraw/zinc/56/96/80/554569680.db2.gz RMOXXTGCDAUILE-ODCIPOBUSA-N -1 0 490.159 4.794 50 30 JJEARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)[N-]C1=S ZINC000008396173 554571026 /nfs/dbraw/zinc/57/10/26/554571026.db2.gz IAZXZQXKJYYXTK-WOJGMQOQSA-N -1 0 492.354 4.721 50 30 JJEARM C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000008396464 554571157 /nfs/dbraw/zinc/57/11/57/554571157.db2.gz TYEWNJJVMBWQCO-WOJGMQOQSA-N -1 0 474.332 4.949 50 30 JJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000008398099 554572866 /nfs/dbraw/zinc/57/28/66/554572866.db2.gz FISDFHDTYFJJLN-GFMRDNFCSA-N -1 0 464.279 4.576 50 30 JJEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008438541 554589743 /nfs/dbraw/zinc/58/97/43/554589743.db2.gz PUVUUGPEDVNUIO-SFHVURJKSA-N -1 0 452.265 4.576 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008742693 554645324 /nfs/dbraw/zinc/64/53/24/554645324.db2.gz MMWVXGWPQNOHOX-GOSISDBHSA-N -1 0 455.923 4.682 50 30 JJEARM COc1ccccc1[C@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000008817568 554700417 /nfs/dbraw/zinc/70/04/17/554700417.db2.gz OBQJVMGOPOEKFJ-IBGZPJMESA-N -1 0 450.447 4.820 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1C ZINC000008827575 554717609 /nfs/dbraw/zinc/71/76/09/554717609.db2.gz ULJNASMIGSGBGL-FQEVSTJZSA-N -1 0 483.318 4.845 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000008827586 554717615 /nfs/dbraw/zinc/71/76/15/554717615.db2.gz IOGJCHNNDHTODG-HXUWFJFHSA-N -1 0 483.318 4.845 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000008836171 554735945 /nfs/dbraw/zinc/73/59/45/554735945.db2.gz WQMLQPJMSNTVHI-FQEVSTJZSA-N -1 0 476.510 4.998 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008836789 554737061 /nfs/dbraw/zinc/73/70/61/554737061.db2.gz FFDQRZIAPDHDBB-OAQYLSRUSA-N -1 0 492.509 4.698 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000008856759 554752856 /nfs/dbraw/zinc/75/28/56/554752856.db2.gz LKTMJZAFDFRSLH-GOSISDBHSA-N -1 0 482.945 4.983 50 30 JJEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000008861100 554757763 /nfs/dbraw/zinc/75/77/63/554757763.db2.gz IPYIOMPHFUURCL-XHPQRKPJSA-N -1 0 497.378 4.722 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 ZINC000008893216 554781892 /nfs/dbraw/zinc/78/18/92/554781892.db2.gz ZVULZLKUTVYCPK-IBGZPJMESA-N -1 0 494.525 4.569 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000008914506 554807636 /nfs/dbraw/zinc/80/76/36/554807636.db2.gz CUHWTKOKPYIBMW-SFHVURJKSA-N -1 0 457.255 4.668 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000009008067 554862191 /nfs/dbraw/zinc/86/21/91/554862191.db2.gz NIEIZHIJRRGXFB-MRXNPFEDSA-N -1 0 472.906 4.658 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 ZINC000013282769 555370775 /nfs/dbraw/zinc/37/07/75/555370775.db2.gz GABCEJYYHWXBPB-XMHCIUCPSA-N -1 0 487.512 4.937 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000013549905 555491243 /nfs/dbraw/zinc/49/12/43/555491243.db2.gz OJRJEBBTOVUWHM-MRXNPFEDSA-N -1 0 472.906 4.576 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)nc1C ZINC000013550546 555491588 /nfs/dbraw/zinc/49/15/88/555491588.db2.gz RSPJGNCXBATZDH-INIZCTEOSA-N -1 0 472.519 4.612 50 30 JJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000013569341 555507512 /nfs/dbraw/zinc/50/75/12/555507512.db2.gz GKSBEDANQVBXKN-QGZVFWFLSA-N -1 0 455.333 4.997 50 30 JJEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000013574755 555512973 /nfs/dbraw/zinc/51/29/73/555512973.db2.gz VKUVPVKUCNDULL-QLYXXIJNSA-N -1 0 461.865 4.670 50 30 JJEARM CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000013879916 555638564 /nfs/dbraw/zinc/63/85/64/555638564.db2.gz PTWOHLPKYIUOKF-GFDWPABASA-N -1 0 468.362 4.688 50 30 JJEARM C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)[O-] ZINC000013880963 555639468 /nfs/dbraw/zinc/63/94/68/555639468.db2.gz ZOTWCBXSOMULFN-SYEOYNTFSA-N -1 0 481.755 4.846 50 30 JJEARM O=c1c(N=Nc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000013940043 555649860 /nfs/dbraw/zinc/64/98/60/555649860.db2.gz AQNQQUPSAGPDAL-HPNDGRJYSA-N -1 0 468.498 4.937 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2cccnc2)s1 ZINC000016994631 556199025 /nfs/dbraw/zinc/19/90/25/556199025.db2.gz XMFWIQTXTXNLIW-QHCPKHFHSA-N -1 0 498.564 4.912 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000017163417 556230153 /nfs/dbraw/zinc/23/01/53/556230153.db2.gz POBNMVSGJOVCOF-GOSISDBHSA-N -1 0 484.480 4.689 50 30 JJEARM N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1Cl ZINC000013078864 556278456 /nfs/dbraw/zinc/27/84/56/556278456.db2.gz OEGRTIQUNQLOEL-OAQYLSRUSA-N -1 0 454.935 4.813 50 30 JJEARM COc1ccc(NC(=Nc2nc(CSc3ccc(C)cc3)cc(=O)[n-]2)NC(=O)c2ccccc2)cc1 ZINC000018211651 556311119 /nfs/dbraw/zinc/31/11/19/556311119.db2.gz YVQWNADGSRXNKC-UHFFFAOYSA-N -1 0 499.596 4.909 50 30 JJEARM C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)ccc1OC ZINC000064797784 569630452 /nfs/dbraw/zinc/63/04/52/569630452.db2.gz UEJVRAXFGHQBES-INIZCTEOSA-N -1 0 451.475 4.747 50 30 JJEARM COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095483289 569725198 /nfs/dbraw/zinc/72/51/98/569725198.db2.gz CSGQZSHDBKVAJJ-QFIPXVFZSA-N -1 0 470.522 4.543 50 30 JJEARM Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000100200256 569755151 /nfs/dbraw/zinc/75/51/51/569755151.db2.gz KVOFPIGQAABVDO-PFRKPPGBSA-N -1 0 490.566 4.821 50 30 JJEARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000100740869 569768311 /nfs/dbraw/zinc/76/83/11/569768311.db2.gz STXQMSMLAJAHMB-UFFVCSGVSA-N -1 0 451.351 4.634 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000101075844 569781561 /nfs/dbraw/zinc/78/15/61/569781561.db2.gz QSPMKEAZALWWNR-NHFXJNLRSA-N -1 0 479.286 4.984 50 30 JJEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000101101293 569782811 /nfs/dbraw/zinc/78/28/11/569782811.db2.gz OHJGTPPZJWZUFE-NHFXJNLRSA-N -1 0 467.294 4.605 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000101104135 569782965 /nfs/dbraw/zinc/78/29/65/569782965.db2.gz DJCKFZMVARPDFG-GOBJLOIFSA-N -1 0 479.286 4.984 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000101104138 569783070 /nfs/dbraw/zinc/78/30/70/569783070.db2.gz CCEOBMGOGHKCGQ-YDJIHCHBSA-N -1 0 479.286 4.984 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101287193 569789280 /nfs/dbraw/zinc/78/92/80/569789280.db2.gz JBSVJHHMXSFJRB-MRJHHRETSA-N -1 0 495.329 4.937 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101287793 569789690 /nfs/dbraw/zinc/78/96/90/569789690.db2.gz MNWAFCIYGDAXFZ-JBCNATCCSA-N -1 0 495.329 4.937 50 30 JJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313269 569791950 /nfs/dbraw/zinc/79/19/50/569791950.db2.gz DFBWXUQGJMFGPL-HOGKFDNTSA-N -1 0 480.904 4.836 50 30 JJEARM C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101317060 569792983 /nfs/dbraw/zinc/79/29/83/569792983.db2.gz JODOJTXDXFGYGH-AYWGPLOBSA-N -1 0 456.454 4.920 50 30 JJEARM O=C([O-])c1ccccc1NN=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21 ZINC000038188540 569800542 /nfs/dbraw/zinc/80/05/42/569800542.db2.gz YDRRLTDBAUMJLB-QQTULTPQSA-N -1 0 450.292 4.510 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101502779 569801033 /nfs/dbraw/zinc/80/10/33/569801033.db2.gz ACTZIBRJFOVQRB-HOGKFDNTSA-N -1 0 491.887 4.833 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102859464 569824806 /nfs/dbraw/zinc/82/48/06/569824806.db2.gz UNXBRKVHTIFVDB-MRJHHRETSA-N -1 0 492.509 4.541 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102861728 569825000 /nfs/dbraw/zinc/82/50/00/569825000.db2.gz NHGZKEIROAQUQU-WOOAAIBNSA-N -1 0 499.932 4.956 50 30 JJEARM COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000102871956 569825897 /nfs/dbraw/zinc/82/58/97/569825897.db2.gz TUUHDGFUCYALJF-CSVYKXDMSA-N -1 0 499.548 4.650 50 30 JJEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000104066945 569840237 /nfs/dbraw/zinc/84/02/37/569840237.db2.gz RYRKFAWYKPKLHS-SELCWUDQSA-N -1 0 456.907 4.527 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000104185535 569842558 /nfs/dbraw/zinc/84/25/58/569842558.db2.gz OXNFXRGTTHUXAP-IBOXJLQUSA-N -1 0 459.296 4.671 50 30 JJEARM O=C([O-])c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(F)c(F)c(F)c2)C4=O)cc1 ZINC000252501690 570082394 /nfs/dbraw/zinc/08/23/94/570082394.db2.gz UHWLNHFJZUQQLV-HBFFOVPNSA-N -1 0 466.367 4.859 50 30 JJEARM 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C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252678907 570094207 /nfs/dbraw/zinc/09/42/07/570094207.db2.gz HMGVYGVXOSDALV-UICSCKNMSA-N -1 0 494.632 4.697 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000257360833 570153904 /nfs/dbraw/zinc/15/39/04/570153904.db2.gz KHHCHMMZQMHIEE-ZCURBTEOSA-N -1 0 494.632 4.625 50 30 JJEARM Cn1c2ncc(C(=O)c3cc(Cl)cc(Cl)c3[O-])cc2c(-c2ccc(F)cc2)c(C#N)c1=O ZINC000002635416 194162942 /nfs/dbraw/zinc/16/29/42/194162942.db2.gz TZDKSHAIOZGSOW-UHFFFAOYSA-N -1 0 468.271 4.855 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533320 195477519 /nfs/dbraw/zinc/47/75/19/195477519.db2.gz HMGVYGVXOSDALV-MUBVIZNWSA-N -1 0 494.632 4.697 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102513584 130167317 /nfs/dbraw/zinc/16/73/17/130167317.db2.gz 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COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccco3)sc2c1 ZINC000001451980 553974087 /nfs/dbraw/zinc/97/40/87/553974087.db2.gz BWBQKRLGLWFPBD-NRFANRHFSA-N -1 0 476.510 4.998 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000001481273 553977278 /nfs/dbraw/zinc/97/72/78/553977278.db2.gz RONBJCWGBMETCC-LJQANCHMSA-N -1 0 496.516 4.559 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C ZINC000001481222 553977387 /nfs/dbraw/zinc/97/73/87/553977387.db2.gz HNWVOCCGGRPDRX-IBGZPJMESA-N -1 0 496.516 4.559 50 30 JJEARM CCOC(=O)[C@@]([N-]c1ccccc1C(F)(F)F)(NC(=O)c1c(F)cccc1F)C(F)(F)F ZINC000002050585 554010861 /nfs/dbraw/zinc/01/08/61/554010861.db2.gz GIXWPXBJSOGGOS-QGZVFWFLSA-N -1 0 470.316 4.647 50 30 JJEARM COc1ccc(Cn2c([N-]S(=O)(=O)c3ccc(C)cc3)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002238960 554108735 /nfs/dbraw/zinc/10/87/35/554108735.db2.gz FFMYCXMUNGDAGA-UHFFFAOYSA-N -1 0 483.553 4.622 50 30 JJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 ZINC000002492038 554227321 /nfs/dbraw/zinc/22/73/21/554227321.db2.gz HLCIJUNESBWBKC-RUZDIDTESA-N -1 0 499.489 4.553 50 30 JJEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000002790240 554346116 /nfs/dbraw/zinc/34/61/16/554346116.db2.gz NFAJKFZWOOGKFF-CGOBSMCZSA-N -1 0 463.691 4.975 50 30 JJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(Br)cc1 ZINC000002791125 554346783 /nfs/dbraw/zinc/34/67/83/554346783.db2.gz PWIYMEWGYPWWPC-LSFURLLWSA-N -1 0 469.311 4.737 50 30 JJEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000002824732 554365741 /nfs/dbraw/zinc/36/57/41/554365741.db2.gz AYGLQUXQTPRIRO-NTUHNPAUSA-N -1 0 453.709 4.682 50 30 JJEARM N#Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)[n-]c2S(=O)(=O)c2ccccc2)c1 ZINC000006147835 554511028 /nfs/dbraw/zinc/51/10/28/554511028.db2.gz XGPBYHIQLAYPIW-UHFFFAOYSA-N -1 0 474.567 4.512 50 30 JJEARM N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000008382724 554566119 /nfs/dbraw/zinc/56/61/19/554566119.db2.gz QAGQNMIDAFFWTP-LJQANCHMSA-N -1 0 467.547 4.656 50 30 JJEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccc4ccccc43)cc2)s1 ZINC000008387653 554570592 /nfs/dbraw/zinc/57/05/92/554570592.db2.gz MVGLPICLUVDRPJ-PFONDFGASA-N -1 0 464.572 4.863 50 30 JJEARM O=c1c(N=Nc2ccc(I)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000008398067 554572912 /nfs/dbraw/zinc/57/29/12/554572912.db2.gz INCINTGGWNJVMY-GFMRDNFCSA-N -1 0 466.282 4.510 50 30 JJEARM N#Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000008451345 554597405 /nfs/dbraw/zinc/59/74/05/554597405.db2.gz JUIKPLCOWOKHPL-QRVIBDJDSA-N -1 0 480.524 4.532 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008739416 554641238 /nfs/dbraw/zinc/64/12/38/554641238.db2.gz JVBHWWDETOEACI-QGZVFWFLSA-N -1 0 476.341 4.945 50 30 JJEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008740584 554642676 /nfs/dbraw/zinc/64/26/76/554642676.db2.gz KKVZXZSYILHCEM-FQEVSTJZSA-N -1 0 492.553 4.728 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)cc2)nc1C ZINC000008779293 554676145 /nfs/dbraw/zinc/67/61/45/554676145.db2.gz YNZPZNYMRLRGFJ-QGZVFWFLSA-N -1 0 468.556 4.781 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccs2)nc1C ZINC000008779322 554676496 /nfs/dbraw/zinc/67/64/96/554676496.db2.gz ZRISLVBMOSUDFG-AWEZNQCLSA-N -1 0 460.558 4.534 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000008779300 554676585 /nfs/dbraw/zinc/67/65/85/554676585.db2.gz GASZGXNPCVLXBP-INIZCTEOSA-N -1 0 472.519 4.612 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000008817981 554701211 /nfs/dbraw/zinc/70/12/11/554701211.db2.gz VWMOKENAXXTSGV-QGZVFWFLSA-N -1 0 486.908 4.814 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000008837347 554738149 /nfs/dbraw/zinc/73/81/49/554738149.db2.gz MOJZVMSPCNGZDC-KRWDZBQOSA-N -1 0 471.332 4.697 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008894817 554784188 /nfs/dbraw/zinc/78/41/88/554784188.db2.gz SGNIWSOQVKMYAU-HSZRJFAPSA-N -1 0 478.501 4.570 50 30 JJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008915077 554808436 /nfs/dbraw/zinc/80/84/36/554808436.db2.gz NXQKCXJYRYFASB-OAQYLSRUSA-N -1 0 450.878 4.984 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2ccccc2)nc1C ZINC000008987189 554849933 /nfs/dbraw/zinc/84/99/33/554849933.db2.gz IMVGENBYPWFOGL-FQEVSTJZSA-N -1 0 492.553 4.810 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000008988186 554850676 /nfs/dbraw/zinc/85/06/76/554850676.db2.gz MPCPSNLBVZTEIK-FQEVSTJZSA-N -1 0 472.335 4.672 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000009007679 554861047 /nfs/dbraw/zinc/86/10/47/554861047.db2.gz TWZBBKHDIWXHCN-SFHVURJKSA-N -1 0 498.944 4.683 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461297 555228591 /nfs/dbraw/zinc/22/85/91/555228591.db2.gz LZZMWOGYDPYEKR-JOCHJYFZSA-N -1 0 460.442 4.529 50 30 JJEARM CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009601094 555424941 /nfs/dbraw/zinc/42/49/41/555424941.db2.gz PTWOHLPKYIUOKF-UVPKWBSNSA-N -1 0 468.362 4.688 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013551339 555492007 /nfs/dbraw/zinc/49/20/07/555492007.db2.gz PMHTYPLMUYYPMW-FQEVSTJZSA-N -1 0 499.317 4.546 50 30 JJEARM C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)[O-] ZINC000013579273 555518326 /nfs/dbraw/zinc/51/83/26/555518326.db2.gz RZIAHXLZDAAWFL-IZZNSQBKSA-N -1 0 483.615 4.833 50 30 JJEARM COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020065649 555625187 /nfs/dbraw/zinc/62/51/87/555625187.db2.gz HRRMYORVCJXNRE-USXRGHEGSA-N -1 0 455.466 4.576 50 30 JJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101217 555634139 /nfs/dbraw/zinc/63/41/39/555634139.db2.gz KCYBVIPGIYRKRJ-OAQYLSRUSA-N -1 0 463.873 4.830 50 30 JJEARM C=CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1OC ZINC000013915261 555647053 /nfs/dbraw/zinc/64/70/53/555647053.db2.gz SHGNMWFLLJDFQL-GZTJUZNOSA-N -1 0 489.347 4.612 50 30 JJEARM COc1ccccc1[C@H]1C(=C(O)C=Cc2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000020130124 555655782 /nfs/dbraw/zinc/65/57/82/555655782.db2.gz KGFDSNGAZRFJLW-JTYLQBJMSA-N -1 0 455.466 4.576 50 30 JJEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000024754805 556149951 /nfs/dbraw/zinc/14/99/51/556149951.db2.gz ZHCHAXNDTHECOH-KRWDZBQOSA-N -1 0 459.575 4.830 50 30 JJEARM Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-] ZINC000025599245 556227129 /nfs/dbraw/zinc/22/71/29/556227129.db2.gz JQKNUELVOBQIHR-UHFFFAOYSA-N -1 0 496.932 4.663 50 30 JJEARM COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000028616609 556336841 /nfs/dbraw/zinc/33/68/41/556336841.db2.gz KKNYGDAPDRFEST-NSHDSACASA-N -1 0 475.357 4.743 50 30 JJEARM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008384352 562939015 /nfs/dbraw/zinc/93/90/15/562939015.db2.gz XMNYSDBTSFDAPN-LJQANCHMSA-N -1 0 453.520 4.710 50 30 JJEARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c(C)[nH]c2ccccc21 ZINC000008671597 562949541 /nfs/dbraw/zinc/94/95/41/562949541.db2.gz KGMHUQFANVKPAU-ZVHZXABRSA-N -1 0 479.518 4.640 50 30 JJEARM O=C([O-])c1ccc(NC(=S)N[C@H](NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)cc1 ZINC000008686774 562953003 /nfs/dbraw/zinc/95/30/03/562953003.db2.gz CZEUXLLHWHUTFN-CEUCYRDJSA-N -1 0 472.781 4.608 50 30 aggregator JJEARM CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1 ZINC000038140899 563131209 /nfs/dbraw/zinc/13/12/09/563131209.db2.gz BGELTXGBBIHDGZ-UHFFFAOYSA-N -1 0 473.589 4.648 50 30 JJEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008384157 569589224 /nfs/dbraw/zinc/58/92/24/569589224.db2.gz LFJCSDQEUZGXOJ-FQEVSTJZSA-N -1 0 467.522 4.947 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000008737832 569602120 /nfs/dbraw/zinc/60/21/20/569602120.db2.gz VAUAJTXLMOVJPA-MRXNPFEDSA-N -1 0 472.906 4.576 50 30 JJEARM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095276456 569722336 /nfs/dbraw/zinc/72/23/36/569722336.db2.gz SDWMPOVOPFFPCL-HSZRJFAPSA-N -1 0 462.502 4.648 50 30 JJEARM COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095483290 569725146 /nfs/dbraw/zinc/72/51/46/569725146.db2.gz CSGQZSHDBKVAJJ-JOCHJYFZSA-N -1 0 470.522 4.543 50 30 JJEARM CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950713 569747203 /nfs/dbraw/zinc/74/72/03/569747203.db2.gz VDLKFIMRWDVVGG-MRXNPFEDSA-N -1 0 468.834 4.844 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000100005535 569751175 /nfs/dbraw/zinc/75/11/75/569751175.db2.gz DXOCMWFLKPCOIX-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100494713 569762241 /nfs/dbraw/zinc/76/22/41/569762241.db2.gz QBNIPPBMVRYANI-JOCHJYFZSA-N -1 0 454.523 4.780 50 30 JJEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)c1C ZINC000100608123 569765590 /nfs/dbraw/zinc/76/55/90/569765590.db2.gz GYNQMMJRVUPXIL-QXMHVHEDSA-N -1 0 476.352 4.663 50 30 JJEARM COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000100748048 569768716 /nfs/dbraw/zinc/76/87/16/569768716.db2.gz DBQPLZZVZIOYBC-CVJKAFSHSA-N -1 0 485.492 4.585 50 30 biogenic JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)c1 ZINC000101062652 569780901 /nfs/dbraw/zinc/78/09/01/569780901.db2.gz AOUVQWMUDOYRHQ-YDJIHCHBSA-N -1 0 478.298 4.774 50 30 JJEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000101101292 569782870 /nfs/dbraw/zinc/78/28/70/569782870.db2.gz OHJGTPPZJWZUFE-YDJIHCHBSA-N -1 0 467.294 4.605 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000101104132 569782985 /nfs/dbraw/zinc/78/29/85/569782985.db2.gz DJCKFZMVARPDFG-LCPUNJGISA-N -1 0 479.286 4.984 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287840 569789695 /nfs/dbraw/zinc/78/96/95/569789695.db2.gz BCVZZFDJKNRUQJ-WOOAAIBNSA-N -1 0 452.919 4.988 50 30 JJEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293863 569789852 /nfs/dbraw/zinc/78/98/52/569789852.db2.gz CLCPTFNPEJJPLF-JBCNATCCSA-N -1 0 495.329 4.937 50 30 JJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000101499542 569800824 /nfs/dbraw/zinc/80/08/24/569800824.db2.gz QEQVVRJMGZLUJN-HIXSDJFHSA-N -1 0 464.279 4.576 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101502782 569800954 /nfs/dbraw/zinc/80/09/54/569800954.db2.gz ACTZIBRJFOVQRB-MOBKVPTQSA-N -1 0 491.887 4.833 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101502777 569801065 /nfs/dbraw/zinc/80/10/65/569801065.db2.gz MCHUGXBIEYXVDJ-MOBKVPTQSA-N -1 0 491.887 4.833 50 30 JJEARM CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000101730217 569803453 /nfs/dbraw/zinc/80/34/53/569803453.db2.gz ARQAGEXSTCIWIH-FYSQBISVSA-N -1 0 464.902 4.575 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102861723 569824905 /nfs/dbraw/zinc/82/49/05/569824905.db2.gz NHGZKEIROAQUQU-LFVOPCPISA-N -1 0 499.932 4.956 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102864127 569825336 /nfs/dbraw/zinc/82/53/36/569825336.db2.gz QDJLQVGMFUXBLB-HVESIFNPSA-N -1 0 455.333 4.840 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102930576 569828093 /nfs/dbraw/zinc/82/80/93/569828093.db2.gz NRHNVYYPXPHING-UYTDBDHRSA-N -1 0 472.906 4.501 50 30 JJEARM [O-]c1c(I)cc(Br)cc1C=NNc1cccc(Br)c1 ZINC000252617068 570086614 /nfs/dbraw/zinc/08/66/14/570086614.db2.gz KLPXEIRYTBVRSW-UHFFFAOYSA-N -1 0 495.940 4.968 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(O)cc4)c3=O)n2)cc1 ZINC000252625061 570088188 /nfs/dbraw/zinc/08/81/88/570088188.db2.gz QBYHEERTJFYWFH-UHFFFAOYSA-N -1 0 469.526 4.743 50 30 JJEARM CCOc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2CC)cc1 ZINC000252629195 570089046 /nfs/dbraw/zinc/08/90/46/570089046.db2.gz UAVGKMQOCQJZOW-VLTWACRQSA-N -1 0 460.939 4.826 50 30 JJEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000252631431 570089389 /nfs/dbraw/zinc/08/93/89/570089389.db2.gz VKUVPVKUCNDULL-UHFFFAOYSA-N -1 0 461.865 4.670 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C ZINC000252643486 570090655 /nfs/dbraw/zinc/09/06/55/570090655.db2.gz ZUZQAFHREUPEMD-UHFFFAOYSA-N -1 0 454.899 4.871 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533422 570103345 /nfs/dbraw/zinc/10/33/45/570103345.db2.gz KHHCHMMZQMHIEE-ZBGTXYLASA-N -1 0 494.632 4.625 50 30 JJEARM N#Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c1)OCO2 ZINC000001421126 194117668 /nfs/dbraw/zinc/11/76/68/194117668.db2.gz VFQLTHJGCVWUIG-UHFFFAOYSA-N -1 0 490.324 4.647 50 30 JJEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000003017120 194207522 /nfs/dbraw/zinc/20/75/22/194207522.db2.gz YGAKKLXEGNXBRO-UHFFFAOYSA-N -1 0 456.451 4.609 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000012629272 195061492 /nfs/dbraw/zinc/06/14/92/195061492.db2.gz IXLUHKBHVYPWND-JIDDHEAESA-N -1 0 487.581 4.978 50 30 JJEARM CCCCN(CCCC)S(=O)(=O)[N-]C(=O)c1cn(CCC#N)nc1-c1ccc(C)c(C)c1 ZINC000062640042 195429060 /nfs/dbraw/zinc/42/90/60/195429060.db2.gz STVSPXSXPXBDAB-UHFFFAOYSA-N -1 0 459.616 4.532 50 30 JJEARM O=C(C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102503507 130157787 /nfs/dbraw/zinc/15/77/87/130157787.db2.gz KINYUSPLGONWHE-GOBJLOIFSA-N -1 0 481.289 4.918 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(F)cc1 ZINC000102540519 130195585 /nfs/dbraw/zinc/19/55/85/130195585.db2.gz JWTYGXYYPSGIIK-MRJHHRETSA-N -1 0 492.459 4.930 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102557032 130206219 /nfs/dbraw/zinc/20/62/19/130206219.db2.gz SYBHZCAESBYTTK-NXLSWJSLSA-N -1 0 492.528 4.804 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102602906 130221306 /nfs/dbraw/zinc/22/13/06/130221306.db2.gz KLQKDTFFISEMMX-MRJHHRETSA-N -1 0 468.893 4.670 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102604320 130221574 /nfs/dbraw/zinc/22/15/74/130221574.db2.gz RVMZCPZAOCQZHD-SELCWUDQSA-N -1 0 489.336 4.847 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)nc1C ZINC000102614429 130224427 /nfs/dbraw/zinc/22/44/27/130224427.db2.gz GSZGJQQMDHVVCD-YDJIHCHBSA-N -1 0 492.553 4.652 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102666663 130235153 /nfs/dbraw/zinc/23/51/53/130235153.db2.gz FLNPSZSOFKDRKE-QPAAHAPSSA-N -1 0 452.919 4.746 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OCC)cc2)nc1C ZINC000102691847 130238996 /nfs/dbraw/zinc/23/89/96/130238996.db2.gz YXRPVXFQJMGDMR-SELCWUDQSA-N -1 0 498.582 4.715 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000102706091 130251972 /nfs/dbraw/zinc/25/19/72/130251972.db2.gz DQTZZSDZMMGKAM-YDJIHCHBSA-N -1 0 492.509 4.541 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102709267 130255887 /nfs/dbraw/zinc/25/58/87/130255887.db2.gz IORQDCHQWBNZDW-YDJIHCHBSA-N -1 0 483.318 4.689 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102714709 130260882 /nfs/dbraw/zinc/26/08/82/130260882.db2.gz CTFGNUKEYXYIHX-YDJIHCHBSA-N -1 0 483.318 4.689 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102719603 130265615 /nfs/dbraw/zinc/26/56/15/130265615.db2.gz FYONEWUVFPKVFK-UYTDBDHRSA-N -1 0 488.974 4.969 50 30 JJEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102732722 130276626 /nfs/dbraw/zinc/27/66/26/130276626.db2.gz MQGRKTUFFPDSSO-MOBKVPTQSA-N -1 0 497.334 4.782 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102800086 130309008 /nfs/dbraw/zinc/30/90/08/130309008.db2.gz FZRWOHGFIHHHOX-SELCWUDQSA-N -1 0 482.945 4.908 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102803551 130311244 /nfs/dbraw/zinc/31/12/44/130311244.db2.gz NTTRVMYARXULDQ-WOOAAIBNSA-N -1 0 470.312 4.808 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102858312 130328167 /nfs/dbraw/zinc/32/81/67/130328167.db2.gz GJHIRXUDCFNTJV-LFVOPCPISA-N -1 0 480.542 4.971 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102858894 130329528 /nfs/dbraw/zinc/32/95/28/130329528.db2.gz XDDZBERWQZIMTA-WOOAAIBNSA-N -1 0 453.267 4.610 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102864347 130336070 /nfs/dbraw/zinc/33/60/70/130336070.db2.gz JSPGYKQKKJDRDI-JBCNATCCSA-N -1 0 476.510 4.923 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102873590 130344787 /nfs/dbraw/zinc/34/47/87/130344787.db2.gz QOIQZBXQNIIALE-GHNGSUTGSA-N -1 0 469.906 4.948 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000102883746 130364458 /nfs/dbraw/zinc/36/44/58/130364458.db2.gz CQJZBVORCPZBRV-HOGKFDNTSA-N -1 0 466.490 4.636 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2cccnc2)o1 ZINC000102890916 130372061 /nfs/dbraw/zinc/37/20/61/130372061.db2.gz KMLZSCJLHKKZBX-WOOAAIBNSA-N -1 0 490.566 4.753 50 30 JJEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)c1 ZINC000102920069 130390991 /nfs/dbraw/zinc/39/09/91/130390991.db2.gz ADHZFQLKNYOQEI-OLFWJLLRSA-N -1 0 482.517 4.908 50 30 JJEARM Cc1cc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)ccc1Cl ZINC000102920837 130391877 /nfs/dbraw/zinc/39/18/77/130391877.db2.gz WICYQRJPDINZCA-MEFGMAGPSA-N -1 0 480.929 4.717 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102926192 130397143 /nfs/dbraw/zinc/39/71/43/130397143.db2.gz VFUSSJHZUFXKOR-WOOAAIBNSA-N -1 0 493.522 4.901 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C ZINC000009187638 518496731 /nfs/dbraw/zinc/49/67/31/518496731.db2.gz VHXBVEWQFZZYGZ-LAJNKCICSA-N -1 0 492.528 4.900 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C ZINC000009187565 518496902 /nfs/dbraw/zinc/49/69/02/518496902.db2.gz VHXBVEWQFZZYGZ-GTJPDFRWSA-N -1 0 492.528 4.900 50 30 JJEARM C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000033348887 518842454 /nfs/dbraw/zinc/84/24/54/518842454.db2.gz KCZFUCBGVWXEGK-WQRHYEAKSA-N -1 0 459.907 4.848 50 30 JJEARM C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)c1 ZINC000016192806 519009381 /nfs/dbraw/zinc/00/93/81/519009381.db2.gz IVNXXOTTZGIDPO-FYJGNVAPSA-N -1 0 491.594 4.698 50 30 JJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000016737289 519059659 /nfs/dbraw/zinc/05/96/59/519059659.db2.gz RFLSBNWDKSVNPO-JOCHJYFZSA-N -1 0 491.569 4.983 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009273024 519720754 /nfs/dbraw/zinc/72/07/54/519720754.db2.gz RRSAQFPEUULGND-QFIPXVFZSA-N -1 0 491.887 4.990 50 30 JJEARM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1OC ZINC000009428542 520630611 /nfs/dbraw/zinc/63/06/11/520630611.db2.gz QIGKSRNCHYEYML-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM CCOC(=O)COc1ccc2c(c1)C(=NNC(=S)[N-]c1ccccc1SC)CC(C)(C)O2 ZINC000020685244 520806065 /nfs/dbraw/zinc/80/60/65/520806065.db2.gz IPPOKTDQZFRHTB-XIEYBQDHSA-N -1 0 473.620 4.602 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009333750 520880450 /nfs/dbraw/zinc/88/04/50/520880450.db2.gz KCWHPLFUBKOQMI-HXUWFJFHSA-N -1 0 479.514 4.850 50 30 JJEARM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009374881 520895226 /nfs/dbraw/zinc/89/52/26/520895226.db2.gz NVAQNDSXLYTWLI-OAQYLSRUSA-N -1 0 452.463 4.546 50 30 JJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009464946 520896362 /nfs/dbraw/zinc/89/63/62/520896362.db2.gz IWFYAXSUTMLCNK-QFIPXVFZSA-N -1 0 466.490 4.855 50 30 JJEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1N=Nc1ccccc1Br ZINC000009434935 520899516 /nfs/dbraw/zinc/89/95/16/520899516.db2.gz OSODPSGQSVLYMG-QJOMJCCJSA-N -1 0 485.323 4.671 50 30 JJEARM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124182 520909458 /nfs/dbraw/zinc/90/94/58/520909458.db2.gz VTPIFWHMKUSBFN-JOCHJYFZSA-N -1 0 492.553 4.876 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3cc4cccc(OC)c4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016742288 521265643 /nfs/dbraw/zinc/26/56/43/521265643.db2.gz XBFPYKBKFNHCNE-FQEVSTJZSA-N -1 0 491.525 4.783 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461924 521267151 /nfs/dbraw/zinc/26/71/51/521267151.db2.gz YCTXTQBWXMTQLJ-DEOSSOPVSA-N -1 0 492.528 4.960 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccccc2F)nc1C ZINC000016730500 522420355 /nfs/dbraw/zinc/42/03/55/522420355.db2.gz AAAWDJICWPEWJQ-SFHVURJKSA-N -1 0 484.480 4.608 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc(O)c4)c3=O)n2)cc1 ZINC000012275885 523167337 /nfs/dbraw/zinc/16/73/37/523167337.db2.gz HOJUTVWPTVGPRR-WEMUOSSPSA-N -1 0 469.526 4.743 50 30 JJEARM COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1 ZINC000009553426 524019606 /nfs/dbraw/zinc/01/96/06/524019606.db2.gz SWHYWJHTZGYAKX-HMHYKHAESA-N -1 0 489.553 4.554 50 30 JJEARM Cc1cccc(/N=C/c2cc(I)cc(I)c2[O-])c1 ZINC000008648163 524154886 /nfs/dbraw/zinc/15/48/86/524154886.db2.gz STVIFGOOTPXART-CAOOACKPSA-N -1 0 463.056 4.660 50 30 JJEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009293044 524919513 /nfs/dbraw/zinc/91/95/13/524919513.db2.gz PJTVWDWMMWPGIG-NRFANRHFSA-N -1 0 459.414 4.594 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000009233123 525224222 /nfs/dbraw/zinc/22/42/22/525224222.db2.gz HEKDYYLJJIBFNZ-HXUWFJFHSA-N -1 0 480.473 4.829 50 30 JJEARM Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000044859341 525264255 /nfs/dbraw/zinc/26/42/55/525264255.db2.gz BXIMKTOXDQQXDV-QHCPKHFHSA-N -1 0 470.529 4.800 50 30 JJEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650720 525317684 /nfs/dbraw/zinc/31/76/84/525317684.db2.gz YXULNXMYOHFPSJ-JAIQZWGSSA-N -1 0 470.319 4.658 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)c(OC)c1 ZINC000009424299 525386935 /nfs/dbraw/zinc/38/69/35/525386935.db2.gz GIDHAMYLVCMRNP-SFHVURJKSA-N -1 0 456.907 4.597 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009065558 525392592 /nfs/dbraw/zinc/39/25/92/525392592.db2.gz AJJNXRCXSFFKJD-FQEVSTJZSA-N -1 0 462.483 4.689 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009124476 525519122 /nfs/dbraw/zinc/51/91/22/525519122.db2.gz QCEFUUISJZKOEB-BLVKFPJESA-N -1 0 452.919 4.903 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000009174785 525668290 /nfs/dbraw/zinc/66/82/90/525668290.db2.gz PEWHTHMPLCWWDI-HXUWFJFHSA-N -1 0 492.509 4.698 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1 ZINC000009237300 525669854 /nfs/dbraw/zinc/66/98/54/525669854.db2.gz FYJQGHIIVLERDJ-LJQANCHMSA-N -1 0 450.447 4.820 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000009241211 526032292 /nfs/dbraw/zinc/03/22/92/526032292.db2.gz VYAZCNPOQPOTSX-QGZVFWFLSA-N -1 0 455.333 4.997 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009380054 526269418 /nfs/dbraw/zinc/26/94/18/526269418.db2.gz AIPIYZZXGIEOCU-IBGZPJMESA-N -1 0 480.274 4.535 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000009008526 526271331 /nfs/dbraw/zinc/27/13/31/526271331.db2.gz WGFOFLLOJIVVOV-INIZCTEOSA-N -1 0 486.303 4.597 50 30 JJEARM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000009329817 526342286 /nfs/dbraw/zinc/34/22/86/526342286.db2.gz XOFLULMRXOCCRL-QGMBQPNBSA-N -1 0 454.147 4.720 50 30 JJEARM O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2cccc(Cl)c2)C2C(=O)CCCC2=N3)cc1 ZINC000009856541 526369504 /nfs/dbraw/zinc/36/95/04/526369504.db2.gz VJGKFKZLOYTIBV-FQEVSTJZSA-N -1 0 466.950 4.944 50 30 JJEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009018934 526373033 /nfs/dbraw/zinc/37/30/33/526373033.db2.gz ZWRJZEJXDUOXAX-FQEVSTJZSA-N -1 0 478.298 4.930 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000009805444 526376362 /nfs/dbraw/zinc/37/63/62/526376362.db2.gz IXLUHKBHVYPWND-GDHFJQHYSA-N -1 0 487.581 4.978 50 30 JJEARM O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-] ZINC000008637042 526427585 /nfs/dbraw/zinc/42/75/85/526427585.db2.gz LZFZOFYWPHTAPN-BSYVCWPDSA-N -1 0 498.245 4.830 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000009403638 526823862 /nfs/dbraw/zinc/82/38/62/526823862.db2.gz FIDPGDIQZABCRS-IBGZPJMESA-N -1 0 491.550 4.912 50 30 JJEARM Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012349156 527553848 /nfs/dbraw/zinc/55/38/48/527553848.db2.gz LQNFAAAKYQCNKQ-DEOSSOPVSA-N -1 0 457.530 4.845 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000006473921 527571684 /nfs/dbraw/zinc/57/16/84/527571684.db2.gz OMHYGUHQMYVFJD-NGOKVRLYSA-N -1 0 467.525 4.847 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000006474010 527571900 /nfs/dbraw/zinc/57/19/00/527571900.db2.gz OMHYGUHQMYVFJD-WTYVLRPYSA-N -1 0 467.525 4.847 50 30 JJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102496871 535326863 /nfs/dbraw/zinc/32/68/63/535326863.db2.gz QIUFHWOAEUGKSX-MOBKVPTQSA-N -1 0 466.490 4.698 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102602901 535417630 /nfs/dbraw/zinc/41/76/30/535417630.db2.gz KLQKDTFFISEMMX-JBCNATCCSA-N -1 0 468.893 4.670 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102504596 535442920 /nfs/dbraw/zinc/44/29/20/535442920.db2.gz FGSJQYWTMMKIRH-NHFXJNLRSA-N -1 0 491.481 4.823 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102797455 536569594 /nfs/dbraw/zinc/56/95/94/536569594.db2.gz IIRVOBNAGRVXDB-HVESIFNPSA-N -1 0 476.341 4.788 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102707187 536855131 /nfs/dbraw/zinc/85/51/31/536855131.db2.gz MEVWADMIUUOXHX-CZNAVJSXSA-N -1 0 471.553 4.951 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000102706098 536885087 /nfs/dbraw/zinc/88/50/87/536885087.db2.gz DQTZZSDZMMGKAM-NHFXJNLRSA-N -1 0 492.509 4.541 50 30 JJEARM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC ZINC000000660871 553739146 /nfs/dbraw/zinc/73/91/46/553739146.db2.gz VTOPZBGWMLZZOJ-CPNJWEJPSA-N -1 0 452.532 4.503 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000000724037 553773486 /nfs/dbraw/zinc/77/34/86/553773486.db2.gz ULBYDEVKQMONLC-GOSISDBHSA-N -1 0 498.944 4.683 50 30 JJEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(F)cc1 ZINC000000934467 553872981 /nfs/dbraw/zinc/87/29/81/553872981.db2.gz ILGXEGIKCWYAJL-HNNXBMFYSA-N -1 0 450.278 4.767 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000001464663 553976246 /nfs/dbraw/zinc/97/62/46/553976246.db2.gz UBKHGHFEJSJHKX-KRWDZBQOSA-N -1 0 470.348 4.700 50 30 JJEARM CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000002054085 554012431 /nfs/dbraw/zinc/01/24/31/554012431.db2.gz DMUZYZXSXAEAKM-SXGWCWSVSA-N -1 0 451.331 4.911 50 30 JJEARM CCOC(=O)c1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1[O-])CN(C)CC2 ZINC000002296956 554138141 /nfs/dbraw/zinc/13/81/41/554138141.db2.gz CQAVMRWCNMJYFP-ODCIPOBUSA-N -1 0 457.777 4.785 50 30 JJEARM Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2Cc2ccccc2)cc1 ZINC000002307727 554142608 /nfs/dbraw/zinc/14/26/08/554142608.db2.gz RVQXVVWYOSAJLI-UHFFFAOYSA-N -1 0 453.527 4.614 50 30 JJEARM COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)cs3)[n-]c(=O)c2C#N)c1 ZINC000002758458 554330338 /nfs/dbraw/zinc/33/03/38/554330338.db2.gz MEMDXJVRXKRDTJ-UHFFFAOYSA-N -1 0 475.555 4.584 50 30 JJEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459047 554542181 /nfs/dbraw/zinc/54/21/81/554542181.db2.gz BXQKVUIKHKQXNZ-OAQYLSRUSA-N -1 0 457.910 4.572 50 30 JJEARM N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000008382658 554566102 /nfs/dbraw/zinc/56/61/02/554566102.db2.gz KPNCBVJRFNNZAY-QFIPXVFZSA-N -1 0 461.518 4.594 50 30 JJEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000008426765 554582031 /nfs/dbraw/zinc/58/20/31/554582031.db2.gz YSDZEXPRUNKPRT-ZYNBKEAPSA-N -1 0 458.754 4.943 50 30 JJEARM COc1c(Br)cc(Br)cc1C=NNc1nnc2c3cccc(C)c3nc-2[n-]1 ZINC000008435122 554587196 /nfs/dbraw/zinc/58/71/96/554587196.db2.gz BPBGVSUTWLVDGB-WNFQYIGGSA-N -1 0 490.159 4.794 50 30 JJEARM [O-]c1c(I)cc(I)cc1C=NNc1ccc(Cl)cc1 ZINC000008454053 554599368 /nfs/dbraw/zinc/59/93/68/554599368.db2.gz WJIJZYDIOIIEED-REZTVBANSA-N -1 0 498.489 4.701 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008743754 554646600 /nfs/dbraw/zinc/64/66/00/554646600.db2.gz MMWVXGWPQNOHOX-SFHVURJKSA-N -1 0 455.923 4.682 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OCC)cc2)nc1C ZINC000008779312 554676624 /nfs/dbraw/zinc/67/66/24/554676624.db2.gz YLVCYHMOIPCFCM-SFHVURJKSA-N -1 0 498.582 4.871 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1 ZINC000008817165 554699635 /nfs/dbraw/zinc/69/96/35/554699635.db2.gz WOYVICALWUHDKB-IBGZPJMESA-N -1 0 450.447 4.820 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008836790 554737099 /nfs/dbraw/zinc/73/70/99/554737099.db2.gz FFDQRZIAPDHDBB-NRFANRHFSA-N -1 0 492.509 4.698 50 30 JJEARM [O-]c1c(Cl)cc(Cl)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1Cl ZINC000008872285 554768559 /nfs/dbraw/zinc/76/85/59/554768559.db2.gz IBOPFZGJACQAQZ-WYMPLXKRSA-N -1 0 484.819 4.964 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)no1 ZINC000008914505 554807648 /nfs/dbraw/zinc/80/76/48/554807648.db2.gz CUHWTKOKPYIBMW-GOSISDBHSA-N -1 0 457.255 4.668 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000008915039 554808120 /nfs/dbraw/zinc/80/81/20/554808120.db2.gz XJWUYWMVMTZLGG-MRXNPFEDSA-N -1 0 459.296 4.828 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000008918981 554815810 /nfs/dbraw/zinc/81/58/10/554815810.db2.gz GBXAWFKVINVHFZ-LJQANCHMSA-N -1 0 470.934 4.910 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 ZINC000008973448 554844457 /nfs/dbraw/zinc/84/44/57/554844457.db2.gz WOYVICALWUHDKB-LJQANCHMSA-N -1 0 450.447 4.820 50 30 JJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000009085897 554888560 /nfs/dbraw/zinc/88/85/60/554888560.db2.gz GTQJLEHXHZTXMU-JOCHJYFZSA-N -1 0 487.936 4.581 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000013549903 555491287 /nfs/dbraw/zinc/49/12/87/555491287.db2.gz OJRJEBBTOVUWHM-INIZCTEOSA-N -1 0 472.906 4.576 50 30 JJEARM C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)[O-] ZINC000013579274 555518307 /nfs/dbraw/zinc/51/83/07/555518307.db2.gz RZIAHXLZDAAWFL-PGLBUVMCSA-N -1 0 483.615 4.833 50 30 JJEARM CCOc1ccc2nc(NC(=O)[C@H](CC)Sc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)sc2c1 ZINC000010035023 555602203 /nfs/dbraw/zinc/60/22/03/555602203.db2.gz BGMUXNZUGHGDBW-SFHVURJKSA-N -1 0 491.598 4.826 50 30 JJEARM Cc1cc(C)c(O)c(/N=C/c2cc(I)cc(I)c2[O-])c1 ZINC000013881979 555640293 /nfs/dbraw/zinc/64/02/93/555640293.db2.gz IMNGVEVSQSFVAF-CNHKJKLMSA-N -1 0 493.082 4.674 50 30 JJEARM Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3[O-])CC2)c(C)c1 ZINC000020130120 555655788 /nfs/dbraw/zinc/65/57/88/555655788.db2.gz DOEKYFOIVSMARJ-FSJBWODESA-N -1 0 481.232 4.686 50 30 JJEARM N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]1)CCCC2 ZINC000015859803 556031480 /nfs/dbraw/zinc/03/14/80/556031480.db2.gz JITGXCDZUXXIHT-UHFFFAOYSA-N -1 0 481.990 4.917 50 30 JJEARM CCCCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000016035367 556118648 /nfs/dbraw/zinc/11/86/48/556118648.db2.gz HYFFKSYEACAJKI-UHFFFAOYSA-N -1 0 451.320 4.751 50 30 JJEARM COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196095 556302811 /nfs/dbraw/zinc/30/28/11/556302811.db2.gz KRCJAQRFONUZSC-QFIPXVFZSA-N -1 0 460.490 4.676 50 30 JJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ncc[nH]1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018198900 556306236 /nfs/dbraw/zinc/30/62/36/556306236.db2.gz KYSNMWFLIUPIHS-PEBXRYMYSA-N -1 0 471.542 4.622 50 30 JJEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008384355 562939034 /nfs/dbraw/zinc/93/90/34/562939034.db2.gz XMNYSDBTSFDAPN-IBGZPJMESA-N -1 0 453.520 4.710 50 30 JJEARM O=C([O-])c1cccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 ZINC000008687352 562953366 /nfs/dbraw/zinc/95/33/66/562953366.db2.gz AXIUWEFVSZJIOG-OAHLLOKOSA-N -1 0 476.769 4.705 50 30 JJEARM C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114825 569733780 /nfs/dbraw/zinc/73/37/80/569733780.db2.gz KLNTXPZBUGKKNI-QGZVFWFLSA-N -1 0 486.476 4.973 50 30 biogenic JJEARM COC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000100006089 569751239 /nfs/dbraw/zinc/75/12/39/569751239.db2.gz XSRBJLJSEHRARP-FAJYDZGRSA-N -1 0 481.537 4.816 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000100149418 569754004 /nfs/dbraw/zinc/75/40/04/569754004.db2.gz VSOWCAQMJXUHHS-HKOYGPOVSA-N -1 0 454.899 4.871 50 30 JJEARM COc1ccc(Oc2ccc(NC=C3C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000100200117 569755142 /nfs/dbraw/zinc/75/51/42/569755142.db2.gz ZXSMMYSYMNQZDZ-QVGKIPNLSA-N -1 0 459.527 4.562 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1Br ZINC000100507666 569763235 /nfs/dbraw/zinc/76/32/35/569763235.db2.gz AXHCULGGTKATGK-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000100527876 569763928 /nfs/dbraw/zinc/76/39/28/569763928.db2.gz NMHUVMXERCHDBU-HKOYGPOVSA-N -1 0 470.898 4.571 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000101057212 569780602 /nfs/dbraw/zinc/78/06/02/569780602.db2.gz FAZKHIJOJWMCCI-HQMFNGAOSA-N -1 0 498.264 4.518 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000101057210 569780659 /nfs/dbraw/zinc/78/06/59/569780659.db2.gz FAZKHIJOJWMCCI-LAFOYAEKSA-N -1 0 498.264 4.518 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287426 569789505 /nfs/dbraw/zinc/78/95/05/569789505.db2.gz CMDQFSYWVHYUGS-MRJHHRETSA-N -1 0 450.878 4.828 50 30 JJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000101422715 569797480 /nfs/dbraw/zinc/79/74/80/569797480.db2.gz VTWMEEBYVLGNKS-HIXSDJFHSA-N -1 0 464.279 4.576 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102859462 569824738 /nfs/dbraw/zinc/82/47/38/569824738.db2.gz UNXBRKVHTIFVDB-JBCNATCCSA-N -1 0 492.509 4.541 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102927704 569826974 /nfs/dbraw/zinc/82/69/74/569826974.db2.gz PMQJHCHJBVUKAD-YDJIHCHBSA-N -1 0 462.483 4.533 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@H]2c2cccs2)nc1C ZINC000102929656 569827854 /nfs/dbraw/zinc/82/78/54/569827854.db2.gz FNUROPJWKVNGCJ-SELCWUDQSA-N -1 0 498.582 4.715 50 30 JJEARM O=C([O-])c1ccc(N=C2C=C(NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1 ZINC000103721003 569837419 /nfs/dbraw/zinc/83/74/19/569837419.db2.gz BOUGCFLCXZGDOC-OLFWJLLRSA-N -1 0 482.517 4.908 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000252462774 570081373 /nfs/dbraw/zinc/08/13/73/570081373.db2.gz WDRFAFYKLMVJBJ-UHFFFAOYSA-N -1 0 485.323 4.671 50 30 JJEARM O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O ZINC000252484399 570081728 /nfs/dbraw/zinc/08/17/28/570081728.db2.gz FVIDGSFEXGSWPO-UNUHRMFVSA-N -1 0 494.858 5.000 50 30 JJEARM CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)SC1=Nc1ccccc1 ZINC000252623190 570087694 /nfs/dbraw/zinc/08/76/94/570087694.db2.gz OLYGUZXRCVMASZ-GNYMFXGWSA-N -1 0 461.337 4.536 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000252629597 570089188 /nfs/dbraw/zinc/08/91/88/570089188.db2.gz UJTGKNJGFUSNNI-WLUCGFQISA-N -1 0 491.352 4.946 50 30 JJEARM COC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000252630305 570089222 /nfs/dbraw/zinc/08/92/22/570089222.db2.gz UYZSAGOAQUBKTE-VVTYOTQJSA-N -1 0 494.569 4.873 50 30 JJEARM C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)[O-] ZINC000253498653 570100642 /nfs/dbraw/zinc/10/06/42/570100642.db2.gz IKRAHARPUOQISU-NWUXCKBGSA-N -1 0 496.716 4.654 50 30 JJEARM C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000002986263 194195516 /nfs/dbraw/zinc/19/55/16/194195516.db2.gz GNSYHJROJIWIFV-XDHOZWIPSA-N -1 0 471.918 4.685 50 30 JJEARM CCCO[C@@]1([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C(Cl)=C1Cl ZINC000003095698 194225426 /nfs/dbraw/zinc/22/54/26/194225426.db2.gz SVSWPILMOWWQCQ-IBGZPJMESA-N -1 0 460.766 4.783 50 30 JJEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000004558430 194392335 /nfs/dbraw/zinc/39/23/35/194392335.db2.gz VASSMDUNODEECJ-UUYOSTAYSA-N -1 0 490.335 4.923 50 30 JJEARM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533662 195478329 /nfs/dbraw/zinc/47/83/29/195478329.db2.gz PGVFNGOKIOIAPY-DMQUURCWSA-N -1 0 484.637 4.603 50 30 JJEARM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000096279718 130024154 /nfs/dbraw/zinc/02/41/54/130024154.db2.gz NOWGYVQRGTUGCT-FPTDNZKUSA-N -1 0 498.557 4.685 50 30 JJEARM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000096279721 130024530 /nfs/dbraw/zinc/02/45/30/130024530.db2.gz NOWGYVQRGTUGCT-JLCFBVMHSA-N -1 0 498.557 4.685 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102503106 130157219 /nfs/dbraw/zinc/15/72/19/130157219.db2.gz GRDPBRUATAGGKV-MRJHHRETSA-N -1 0 476.510 4.841 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102503184 130157288 /nfs/dbraw/zinc/15/72/88/130157288.db2.gz AKXRWLBXWMJNFS-NPJIAGGLSA-N -1 0 475.516 4.781 50 30 JJEARM Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)s2)cc1 ZINC000102552063 130204071 /nfs/dbraw/zinc/20/40/71/130204071.db2.gz QGEBMEAMHPULCT-GHNGSUTGSA-N -1 0 479.539 4.951 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 ZINC000102611982 130223379 /nfs/dbraw/zinc/22/33/79/130223379.db2.gz OUPWHYWHRRZCOI-LHRXRZTBSA-N -1 0 487.512 4.780 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102694188 130240444 /nfs/dbraw/zinc/24/04/44/130240444.db2.gz ONNDXQHAAUMBRA-SELCWUDQSA-N -1 0 498.944 4.526 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102721352 130267065 /nfs/dbraw/zinc/26/70/65/130267065.db2.gz QKAUAHQLBZVHCQ-SELCWUDQSA-N -1 0 498.944 4.526 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102803332 130310670 /nfs/dbraw/zinc/31/06/70/130310670.db2.gz VKBATUVFFKUWOS-SELCWUDQSA-N -1 0 498.944 4.526 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000102878859 130353238 /nfs/dbraw/zinc/35/32/38/130353238.db2.gz LCTLEBUCVVFSRT-LFVOPCPISA-N -1 0 480.473 4.672 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102882342 130360952 /nfs/dbraw/zinc/36/09/52/130360952.db2.gz KEEFRFKZKYBRGY-LFVOPCPISA-N -1 0 479.445 4.871 50 30 JJEARM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102892492 130374780 /nfs/dbraw/zinc/37/47/80/130374780.db2.gz CZXCRYKSVNWZRH-HOGKFDNTSA-N -1 0 466.490 4.780 50 30 JJEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Cl ZINC000015799798 518318690 /nfs/dbraw/zinc/31/86/90/518318690.db2.gz MOUUYKOXXODCGT-MDWZMJQESA-N -1 0 475.284 4.529 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000006144028 518979695 /nfs/dbraw/zinc/97/96/95/518979695.db2.gz ZKAPDHRPLPECSA-SFHVURJKSA-N -1 0 480.567 4.947 50 30 JJEARM C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OCC ZINC000015930347 519006121 /nfs/dbraw/zinc/00/61/21/519006121.db2.gz OWEXYQOCCGGOFA-WOJGMQOQSA-N -1 0 485.334 4.917 50 30 JJEARM C=CCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000016678456 519007163 /nfs/dbraw/zinc/00/71/63/519007163.db2.gz PCYQNXXLGBUKHP-LDADJPATSA-N -1 0 460.361 4.866 50 30 JJEARM CC(=O)Nc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000012364367 519720891 /nfs/dbraw/zinc/72/08/91/519720891.db2.gz DRSHMAQOMQSDMB-KRUMMXJUSA-N -1 0 480.553 4.988 50 30 JJEARM CCOC(=O)/C(=N\[N-]c1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009008943 520397615 /nfs/dbraw/zinc/39/76/15/520397615.db2.gz JLSZFUVJYJZLQC-HPNDGRJYSA-N -1 0 488.529 4.923 50 30 JJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000009472210 520862521 /nfs/dbraw/zinc/86/25/21/520862521.db2.gz VQKMKCYQQGFDIS-HXUWFJFHSA-N -1 0 467.522 4.947 50 30 JJEARM CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)NC3=O)o2)cc1 ZINC000015931970 521459450 /nfs/dbraw/zinc/45/94/50/521459450.db2.gz YKJGXJHCWLGRLI-MOSHPQCFSA-N -1 0 462.483 4.713 50 30 JJEARM CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009850071 521533281 /nfs/dbraw/zinc/53/32/81/521533281.db2.gz BRXZCSNRJXCDTC-GFDWPABASA-N -1 0 468.362 4.688 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccc(C)o2)nc1C ZINC000016737455 521610360 /nfs/dbraw/zinc/61/03/60/521610360.db2.gz PZWOUUYGKKVJFW-IBGZPJMESA-N -1 0 480.542 4.929 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C ZINC000009066663 521612088 /nfs/dbraw/zinc/61/20/88/521612088.db2.gz MZKATHBNRAOUQW-SFHVURJKSA-N -1 0 466.515 4.621 50 30 JJEARM COc1cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Cl)c1OCC(C)C ZINC000009254081 521934362 /nfs/dbraw/zinc/93/43/62/521934362.db2.gz VBBIIACUKGNUHR-JFDDCEBESA-N -1 0 462.955 4.581 50 30 JJEARM COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc(Br)c1OCc1ccccc1 ZINC000001807381 522001081 /nfs/dbraw/zinc/00/10/81/522001081.db2.gz SDIDPLBWAKPLSH-NUGSKGIGSA-N -1 0 487.301 4.818 50 30 JJEARM COc1cc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)ccc1OCC(=O)[O-] ZINC000009612891 522049738 /nfs/dbraw/zinc/04/97/38/522049738.db2.gz NTIKUMUMULWYAS-XNWCZRBMSA-N -1 0 467.405 4.894 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(C)o2)nc1C ZINC000016741846 522418909 /nfs/dbraw/zinc/41/89/09/522418909.db2.gz OKZJWBXIQANBCZ-GOSISDBHSA-N -1 0 478.482 4.669 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)nc1C ZINC000009123731 522421300 /nfs/dbraw/zinc/42/13/00/522421300.db2.gz PIXGXSUCEHBVSY-KRWDZBQOSA-N -1 0 468.918 4.674 50 30 JJEARM COCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)S/C1=N\c1ccccc1 ZINC000009720577 523785340 /nfs/dbraw/zinc/78/53/40/523785340.db2.gz BPFPCJVDNAJCCN-NNIDOINMSA-N -1 0 481.357 4.707 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009507750 524171495 /nfs/dbraw/zinc/17/14/95/524171495.db2.gz LFLJJQQTDMQTSG-IBGZPJMESA-N -1 0 499.317 4.546 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000009334397 524172878 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MPCPSNLBVZTEIK-HXUWFJFHSA-N -1 0 472.335 4.672 50 30 JJEARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009170381 554953473 /nfs/dbraw/zinc/95/34/73/554953473.db2.gz QWZKXKDFJJXLHY-UDWIEESQSA-N -1 0 488.544 4.712 50 30 JJEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2cc(Cl)cc(Cl)c2)c1=O ZINC000009440688 555211198 /nfs/dbraw/zinc/21/11/98/555211198.db2.gz CUYWNXIINVQYMV-UHFFFAOYSA-N -1 0 464.102 4.715 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009462927 555232253 /nfs/dbraw/zinc/23/22/53/555232253.db2.gz LFLJJQQTDMQTSG-LJQANCHMSA-N -1 0 499.317 4.546 50 30 JJEARM COc1cc([N+](=O)[O-])cc(/C=N/CCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000019849701 555510818 /nfs/dbraw/zinc/51/08/18/555510818.db2.gz UMPZQFCATGVEGO-FOKLQQMPSA-N -1 0 456.377 4.547 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 ZINC000013573915 555512480 /nfs/dbraw/zinc/51/24/80/555512480.db2.gz 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JJEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[n-]2)cc1 ZINC000034764231 569658331 /nfs/dbraw/zinc/65/83/31/569658331.db2.gz IKIOHJAVTPUDOU-UHFFFAOYSA-N -1 0 472.589 4.613 50 30 JJEARM CCOc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095201980 569721937 /nfs/dbraw/zinc/72/19/37/569721937.db2.gz MJYMBMQDCSELKW-HSZRJFAPSA-N -1 0 484.549 4.933 50 30 JJEARM O=C([O-])c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl ZINC000098086645 569750412 /nfs/dbraw/zinc/75/04/12/569750412.db2.gz LSSAWZRKCJFLQC-KIBLKLHPSA-N -1 0 453.907 4.831 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100311792 569757306 /nfs/dbraw/zinc/75/73/06/569757306.db2.gz VKQLAWHODJYJHR-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100494711 569762258 /nfs/dbraw/zinc/76/22/58/569762258.db2.gz QBNIPPBMVRYANI-QFIPXVFZSA-N -1 0 454.523 4.780 50 30 JJEARM 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C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000006196240 554518594 /nfs/dbraw/zinc/51/85/94/554518594.db2.gz OYKIQUXBEGEYHU-OAQYLSRUSA-N -1 0 477.542 4.593 50 30 JJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000008398135 554573027 /nfs/dbraw/zinc/57/30/27/554573027.db2.gz VTWMEEBYVLGNKS-GFMRDNFCSA-N -1 0 464.279 4.576 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000008741069 554643561 /nfs/dbraw/zinc/64/35/61/554643561.db2.gz IHSGSWKJPATOHN-KRWDZBQOSA-N -1 0 468.918 4.674 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)nc1C ZINC000008744020 554647024 /nfs/dbraw/zinc/64/70/24/554647024.db2.gz QZUZAPVBJURIDY-LJQANCHMSA-N -1 0 496.541 4.791 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000008771328 554671323 /nfs/dbraw/zinc/67/13/23/554671323.db2.gz HONZMIHFEQAYFO-GOSISDBHSA-N -1 0 498.944 4.683 50 30 JJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008817802 554700939 /nfs/dbraw/zinc/70/09/39/554700939.db2.gz FWSRHDZKYBIHBL-QFIPXVFZSA-N -1 0 459.458 4.560 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000008836170 554735917 /nfs/dbraw/zinc/73/59/17/554735917.db2.gz WQMLQPJMSNTVHI-HXUWFJFHSA-N -1 0 476.510 4.998 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905076 554799146 /nfs/dbraw/zinc/79/91/46/554799146.db2.gz NCABWLQZKAENDR-LJQANCHMSA-N -1 0 465.487 4.623 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000009007678 554861002 /nfs/dbraw/zinc/86/10/02/554861002.db2.gz TWZBBKHDIWXHCN-GOSISDBHSA-N -1 0 498.944 4.683 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461658 555229798 /nfs/dbraw/zinc/22/97/98/555229798.db2.gz BHUUWOFZWBPDDY-FQEVSTJZSA-N -1 0 499.317 4.546 50 30 JJEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2ncc(-c3ccccc3)s2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000009659757 555363321 /nfs/dbraw/zinc/36/33/21/555363321.db2.gz LCZTYIZWZJCWMW-BYNJWEBRSA-N -1 0 493.508 4.809 50 30 JJEARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000009714715 555444593 /nfs/dbraw/zinc/44/45/93/555444593.db2.gz UJXOURZNIAWILV-UHFFFAOYSA-N -1 0 490.566 4.743 50 30 JJEARM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019955450 555570572 /nfs/dbraw/zinc/57/05/72/555570572.db2.gz SPWCTWTYWHZQPI-PEBXRYMYSA-N -1 0 498.557 4.684 50 30 JJEARM CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)sc2c1 ZINC000010035025 555602188 /nfs/dbraw/zinc/60/21/88/555602188.db2.gz BGMUXNZUGHGDBW-GOSISDBHSA-N -1 0 491.598 4.826 50 30 JJEARM CN(C)c1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000020215739 555711810 /nfs/dbraw/zinc/71/18/10/555711810.db2.gz QTTVKORBMLYODY-UHFFFAOYSA-N -1 0 481.581 4.832 50 30 JJEARM C=CCc1ccccc1OCCn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000017044664 556210389 /nfs/dbraw/zinc/21/03/89/556210389.db2.gz HHCRWBWJQFEVSM-OQKWZONESA-N -1 0 459.477 4.941 50 30 JJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000027460310 556278622 /nfs/dbraw/zinc/27/86/22/556278622.db2.gz IUERDPRKONKSOT-HNNXBMFYSA-N -1 0 461.952 4.988 50 30 JJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ncc[nH]1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018198901 556306280 /nfs/dbraw/zinc/30/62/80/556306280.db2.gz KYSNMWFLIUPIHS-JLCFBVMHSA-N -1 0 471.542 4.622 50 30 JJEARM CCCOc1c(I)cc(C=NNc2cccc(C(=O)[O-])c2)cc1OCC ZINC000032705950 556472196 /nfs/dbraw/zinc/47/21/96/556472196.db2.gz XNAFYULFMBMQCZ-MTJSOVHGSA-N -1 0 468.291 4.623 50 30 JJEARM C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)ccc1OC ZINC000064797194 569630361 /nfs/dbraw/zinc/63/03/61/569630361.db2.gz CJRXAYJFIJUCLF-KRWDZBQOSA-N -1 0 463.511 4.617 50 30 JJEARM C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)ccc1OC ZINC000064797787 569630521 /nfs/dbraw/zinc/63/05/21/569630521.db2.gz UEJVRAXFGHQBES-MRXNPFEDSA-N -1 0 451.475 4.747 50 30 JJEARM CCOc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095201979 569722072 /nfs/dbraw/zinc/72/20/72/569722072.db2.gz MJYMBMQDCSELKW-QHCPKHFHSA-N -1 0 484.549 4.933 50 30 JJEARM [O-]C(c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2cccnc2c1O)(C(F)(F)F)C(F)(F)F ZINC000095537676 569726078 /nfs/dbraw/zinc/72/60/78/569726078.db2.gz BKWITKXCWFFCPK-UHFFFAOYSA-N -1 0 477.201 4.565 50 30 JJEARM CCCOC(=O)c1cc(/N=C/c2cc(Br)cc(Cl)c2[O-])ccc1N1CCOCC1 ZINC000098087271 569750596 /nfs/dbraw/zinc/75/05/96/569750596.db2.gz SCGCAGYHOCMXFL-ZMOGYAJESA-N -1 0 481.774 4.962 50 30 JJEARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c1=O ZINC000100005732 569751168 /nfs/dbraw/zinc/75/11/68/569751168.db2.gz RHMCDEWSXJKBIC-HKOYGPOVSA-N -1 0 470.352 4.772 50 30 JJEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000100114422 569753185 /nfs/dbraw/zinc/75/31/85/569753185.db2.gz HTEJYTUFZSNRAA-YPKPFQOOSA-N -1 0 458.543 4.856 50 30 JJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000100134851 569753544 /nfs/dbraw/zinc/75/35/44/569753544.db2.gz ABEGTQXUQVCJAG-JLCFBVMHSA-N -1 0 498.557 4.685 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000100260953 569756505 /nfs/dbraw/zinc/75/65/05/569756505.db2.gz UJTGKNJGFUSNNI-BGIIPVEPSA-N -1 0 491.352 4.946 50 30 JJEARM CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(Br)c1O ZINC000100309152 569757143 /nfs/dbraw/zinc/75/71/43/569757143.db2.gz OEGKUXZKYHLGHQ-BIQZSBNKSA-N -1 0 491.363 4.876 50 30 JJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000101247032 569788047 /nfs/dbraw/zinc/78/80/47/569788047.db2.gz LFLZZROCLIIALI-HVESIFNPSA-N -1 0 477.152 4.819 50 30 JJEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000101453081 569797762 /nfs/dbraw/zinc/79/77/62/569797762.db2.gz LDNDEGJTQIJDKK-XHPQRKPJSA-N -1 0 467.938 4.831 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000101502671 569800937 /nfs/dbraw/zinc/80/09/37/569800937.db2.gz RVBMHYDVZTXGQJ-HOGKFDNTSA-N -1 0 491.887 4.833 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000102861160 569824959 /nfs/dbraw/zinc/82/49/59/569824959.db2.gz QOMIVLPPWNQVND-NHFXJNLRSA-N -1 0 498.532 4.551 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102864146 569825409 /nfs/dbraw/zinc/82/54/09/569825409.db2.gz AKHLHZNDQJQVNW-NHFXJNLRSA-N -1 0 462.483 4.533 50 30 JJEARM COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102871965 569825982 /nfs/dbraw/zinc/82/59/82/569825982.db2.gz TUUHDGFUCYALJF-DZSUXXLQSA-N -1 0 499.548 4.650 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102874062 569826256 /nfs/dbraw/zinc/82/62/56/569826256.db2.gz VBBOQUIMRPIHDG-NPJIAGGLSA-N -1 0 473.525 4.864 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102929024 569827454 /nfs/dbraw/zinc/82/74/54/569827454.db2.gz WTVVJJRWUBSTKK-JBCNATCCSA-N -1 0 476.510 4.841 50 30 JJEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000104066948 569840288 /nfs/dbraw/zinc/84/02/88/569840288.db2.gz RYRKFAWYKPKLHS-GHNGSUTGSA-N -1 0 456.907 4.527 50 30 JJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252462734 570081280 /nfs/dbraw/zinc/08/12/80/570081280.db2.gz VTWMEEBYVLGNKS-UHFFFAOYSA-N -1 0 464.279 4.576 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000252462328 570081314 /nfs/dbraw/zinc/08/13/14/570081314.db2.gz ROQTUECKOAGICC-UHFFFAOYSA-N -1 0 499.350 4.980 50 30 JJEARM Cc1ccc(N=Cc2cc(I)cc(I)c2[O-])cc1C ZINC000252588598 570083796 /nfs/dbraw/zinc/08/37/96/570083796.db2.gz ACVJNCXFSJOGIZ-UHFFFAOYSA-N -1 0 477.083 4.969 50 30 JJEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000252622004 570087463 /nfs/dbraw/zinc/08/74/63/570087463.db2.gz NMHUVMXERCHDBU-UHFFFAOYSA-N -1 0 470.898 4.571 50 30 JJEARM CCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2[O-])SC1=Nc1ccc(OCC)cc1 ZINC000252636741 570090035 /nfs/dbraw/zinc/09/00/35/570090035.db2.gz XLYSTHUOZSBKMB-PTOVGEMASA-N -1 0 457.508 4.722 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252678906 570094192 /nfs/dbraw/zinc/09/41/92/570094192.db2.gz HMGVYGVXOSDALV-IKOWIAIISA-N -1 0 494.632 4.697 50 30 JJEARM Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000263586771 570172035 /nfs/dbraw/zinc/17/20/35/570172035.db2.gz XSYVZALYAVMGEC-BIFQTZPZSA-N -1 0 465.461 4.934 50 30 JJEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006458949 194427894 /nfs/dbraw/zinc/42/78/94/194427894.db2.gz REAFSZCYINIWCC-QFIPXVFZSA-N -1 0 487.936 4.581 50 30 JJEARM O=C([O-])[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000059222217 195395115 /nfs/dbraw/zinc/39/51/15/195395115.db2.gz OIVQVBDAMYDDEM-FONMRSAGSA-N -1 0 496.069 4.944 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102492072 130146214 /nfs/dbraw/zinc/14/62/14/130146214.db2.gz YKIARKJTVSNEKJ-WOOAAIBNSA-N -1 0 461.455 4.732 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000102496257 130150688 /nfs/dbraw/zinc/15/06/88/130150688.db2.gz UCFWWCSOELTDQB-GHNGSUTGSA-N -1 0 465.418 4.563 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102503098 130157255 /nfs/dbraw/zinc/15/72/55/130157255.db2.gz GRDPBRUATAGGKV-JBCNATCCSA-N -1 0 476.510 4.841 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102513296 130166653 /nfs/dbraw/zinc/16/66/53/130166653.db2.gz VYASGSHPROKQEV-YDJIHCHBSA-N -1 0 464.474 4.972 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102513284 130166699 /nfs/dbraw/zinc/16/66/99/130166699.db2.gz VYASGSHPROKQEV-NHFXJNLRSA-N -1 0 464.474 4.972 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(F)cc1 ZINC000102540527 130195668 /nfs/dbraw/zinc/19/56/68/130195668.db2.gz JWTYGXYYPSGIIK-JBCNATCCSA-N -1 0 492.459 4.930 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1 ZINC000102581343 130216486 /nfs/dbraw/zinc/21/64/86/130216486.db2.gz IVGDWVSRCNBLLD-QJGVGSKSSA-N -1 0 497.370 4.855 50 30 JJEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102624360 130226568 /nfs/dbraw/zinc/22/65/68/130226568.db2.gz ATZSHGPDCZUAIC-MOBKVPTQSA-N -1 0 492.553 4.720 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102627827 130227132 /nfs/dbraw/zinc/22/71/32/130227132.db2.gz FFHIEUJJQVUSNH-GHZOWXKBSA-N -1 0 452.919 4.746 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1 ZINC000102663322 130234745 /nfs/dbraw/zinc/23/47/45/130234745.db2.gz IVGDWVSRCNBLLD-QPAAHAPSSA-N -1 0 497.370 4.855 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102723410 130268469 /nfs/dbraw/zinc/26/84/69/130268469.db2.gz MBLFEGGMEYSMNQ-WOOAAIBNSA-N -1 0 480.542 4.889 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102799840 130309129 /nfs/dbraw/zinc/30/91/29/130309129.db2.gz MKTNJYYSMZRXJL-IDTYTIONSA-N -1 0 474.947 4.579 50 30 JJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102800163 130309630 /nfs/dbraw/zinc/30/96/30/130309630.db2.gz HPVZAZVFNGDWPW-OBVHCKHUSA-N -1 0 488.521 4.919 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102803060 130310759 /nfs/dbraw/zinc/31/07/59/130310759.db2.gz SFDMJTYHSHHTTO-GROYHEBESA-N -1 0 486.908 4.657 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102805250 130313094 /nfs/dbraw/zinc/31/30/94/130313094.db2.gz ZPVPGARNPSTKFF-UYTDBDHRSA-N -1 0 488.974 4.969 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000102857407 130327204 /nfs/dbraw/zinc/32/72/04/130327204.db2.gz TVDBLCKKQUVSFC-ZHHPLPSFSA-N -1 0 480.517 4.944 50 30 JJEARM CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102858850 130328949 /nfs/dbraw/zinc/32/89/49/130328949.db2.gz WYPHIRLNUKTBCH-MRJHHRETSA-N -1 0 464.543 4.799 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102858897 130329404 /nfs/dbraw/zinc/32/94/04/130329404.db2.gz XDDZBERWQZIMTA-LFVOPCPISA-N -1 0 453.267 4.610 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102873587 130344765 /nfs/dbraw/zinc/34/47/65/130344765.db2.gz QOIQZBXQNIIALE-SELCWUDQSA-N -1 0 469.906 4.948 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102882813 130362010 /nfs/dbraw/zinc/36/20/10/130362010.db2.gz ZXPYJOQKVRXDHX-WOOAAIBNSA-N -1 0 450.447 4.663 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)no1 ZINC000102888692 130369522 /nfs/dbraw/zinc/36/95/22/130369522.db2.gz VXMSXMNGIGANKT-LFVOPCPISA-N -1 0 453.292 4.680 50 30 JJEARM Cc1c(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000102892652 130374888 /nfs/dbraw/zinc/37/48/88/130374888.db2.gz HCRTUAVLNDJMHU-UVDRRRQGSA-N -1 0 499.954 4.764 50 30 JJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1OC ZINC000015082700 518328514 /nfs/dbraw/zinc/32/85/14/518328514.db2.gz GKDUKZMKLNZXJB-INIZCTEOSA-N -1 0 451.475 4.747 50 30 JJEARM C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(=O)oc2c1 ZINC000012890356 518615470 /nfs/dbraw/zinc/61/54/70/518615470.db2.gz SRZPAFAPXNUFAH-UHFFFAOYSA-N -1 0 489.568 4.634 50 30 biogenic JJEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O ZINC000033347481 518838184 /nfs/dbraw/zinc/83/81/84/518838184.db2.gz HAILKVCUYDMHNV-LICLKQGHSA-N -1 0 475.328 4.619 50 30 JJEARM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000015798936 519003935 /nfs/dbraw/zinc/00/39/35/519003935.db2.gz IHTRBAREVYAPHN-GZTJUZNOSA-N -1 0 484.892 4.597 50 30 JJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000016737291 519063060 /nfs/dbraw/zinc/06/30/60/519063060.db2.gz RFLSBNWDKSVNPO-QFIPXVFZSA-N -1 0 491.569 4.983 50 30 JJEARM CC/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)N1CC ZINC000033294107 520206040 /nfs/dbraw/zinc/20/60/40/520206040.db2.gz UTXHFRZRQNEYJG-YCBMQGOFSA-N -1 0 454.548 4.675 50 30 JJEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124183 520909776 /nfs/dbraw/zinc/90/97/76/520909776.db2.gz VTPIFWHMKUSBFN-QFIPXVFZSA-N -1 0 492.553 4.876 50 30 JJEARM CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009428469 521520950 /nfs/dbraw/zinc/52/09/50/521520950.db2.gz RBTIJKLDWABDRF-GFDWPABASA-N -1 0 466.346 4.672 50 30 JJEARM CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009850985 521529478 /nfs/dbraw/zinc/52/94/78/521529478.db2.gz LHMBEWDUDPATHS-LTRAUPRXSA-N -1 0 468.362 4.688 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000016729395 521611016 /nfs/dbraw/zinc/61/10/16/521611016.db2.gz DPOKEHDVLIZMEL-IBGZPJMESA-N -1 0 498.507 4.998 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009043014 521611985 /nfs/dbraw/zinc/61/19/85/521611985.db2.gz IZUFHZXPLBHQPI-LJQANCHMSA-N -1 0 480.517 4.859 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccccc2F)nc1C ZINC000009472276 521612020 /nfs/dbraw/zinc/61/20/20/521612020.db2.gz AKBMNNKUCBUPCQ-LJQANCHMSA-N -1 0 498.507 4.998 50 30 JJEARM COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000009957365 521971186 /nfs/dbraw/zinc/97/11/86/521971186.db2.gz IXOAMJSMCLTFIC-WTTGCPTKSA-N -1 0 474.538 4.963 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)nc1C ZINC000009046120 522418626 /nfs/dbraw/zinc/41/86/26/522418626.db2.gz PIXGXSUCEHBVSY-QGZVFWFLSA-N -1 0 468.918 4.674 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccccc2F)nc1C ZINC000016730503 522419254 /nfs/dbraw/zinc/41/92/54/522419254.db2.gz AAAWDJICWPEWJQ-GOSISDBHSA-N -1 0 484.480 4.608 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000009463566 522918007 /nfs/dbraw/zinc/91/80/07/522918007.db2.gz ONNLFYFFKAZJFP-HXUWFJFHSA-N -1 0 492.509 4.698 50 30 JJEARM COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000009122314 523473464 /nfs/dbraw/zinc/47/34/64/523473464.db2.gz MKYDNTYRLMFLKT-UGSMRDLSSA-N -1 0 489.553 4.554 50 30 JJEARM COc1ccc(C(=O)/C=C/c2cn(CCC(=O)[O-])nc2-c2ccc(Br)cc2)cc1 ZINC000009403380 523540673 /nfs/dbraw/zinc/54/06/73/523540673.db2.gz SLMQYOGCYLCUSR-IZZDOVSWSA-N -1 0 455.308 4.692 50 30 JJEARM COC(=O)[C@@]([N-]c1ccc(F)cc1F)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000003619690 524006875 /nfs/dbraw/zinc/00/68/75/524006875.db2.gz KNKYRKRUEDVREE-MRXNPFEDSA-N -1 0 487.303 4.529 50 30 JJEARM COc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000012275838 524532781 /nfs/dbraw/zinc/53/27/81/524532781.db2.gz OKVZBDZAXYXYOZ-WEMUOSSPSA-N -1 0 498.524 4.946 50 30 JJEARM C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4cccc([N+](=O)[O-])c4)c3)sc2C1 ZINC000004641587 524721612 /nfs/dbraw/zinc/72/16/12/524721612.db2.gz ZALBVFCZWMGWPC-CQSZACIVSA-N -1 0 496.570 4.706 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009008461 526252781 /nfs/dbraw/zinc/25/27/81/526252781.db2.gz SZYPJBOGURLXPG-LJQANCHMSA-N -1 0 461.455 4.889 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000009461790 526269506 /nfs/dbraw/zinc/26/95/06/526269506.db2.gz YMDYNEJUVFJJHU-IBGZPJMESA-N -1 0 453.267 4.766 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(OCc3ccccc3)c2)s1 ZINC000016742351 526354753 /nfs/dbraw/zinc/35/47/53/526354753.db2.gz VFXXQWYIABSRQX-OAQYLSRUSA-N -1 0 473.510 4.801 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000009076244 526376380 /nfs/dbraw/zinc/37/63/80/526376380.db2.gz VJJMTOMWCLOTER-UBUZMBAGSA-N -1 0 477.517 4.684 50 30 JJEARM O=C([O-])c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000002728767 526391923 /nfs/dbraw/zinc/39/19/23/526391923.db2.gz IAWZTMGENCUSTF-HGFVNXKRSA-N -1 0 483.546 4.746 50 30 JJEARM O=C([O-])c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)o1 ZINC000038534774 526395583 /nfs/dbraw/zinc/39/55/83/526395583.db2.gz FWOIPKUCTQRGMT-GYOGRMKZSA-N -1 0 488.499 4.871 50 30 JJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1 ZINC000009467272 526426231 /nfs/dbraw/zinc/42/62/31/526426231.db2.gz FXSPCEPBLMZOMP-MRXNPFEDSA-N -1 0 470.963 4.847 50 30 JJEARM N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000033286898 526735821 /nfs/dbraw/zinc/73/58/21/526735821.db2.gz UIAOWPOLMUUQLS-APSNUPSMSA-N -1 0 463.298 4.565 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000009435701 526824283 /nfs/dbraw/zinc/82/42/83/526824283.db2.gz BPPIVEQZFFSKSL-KRWDZBQOSA-N -1 0 483.502 4.938 50 30 JJEARM O=c1c(Cl)c(NN=Cc2cc(Br)c([O-])c(Br)c2)cnn1-c1ccccc1 ZINC000003961756 527450879 /nfs/dbraw/zinc/45/08/79/527450879.db2.gz CIMNQEVPHSERFM-ODCIPOBUSA-N -1 0 498.562 4.563 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009993262 527579401 /nfs/dbraw/zinc/57/94/01/527579401.db2.gz TUPVRLKIAPVDIE-FQEVSTJZSA-N -1 0 490.325 4.812 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C ZINC000102614947 534959171 /nfs/dbraw/zinc/95/91/71/534959171.db2.gz IKPBHCPOTILEIW-NSEAICKMSA-N -1 0 492.528 4.743 50 30 JJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102694609 535830074 /nfs/dbraw/zinc/83/00/74/535830074.db2.gz NDSWJSBTYQUDKY-YDJIHCHBSA-N -1 0 475.482 4.986 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102874230 536854287 /nfs/dbraw/zinc/85/42/87/536854287.db2.gz QZBDOHGHXKPOQM-CZNAVJSXSA-N -1 0 471.553 4.951 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 ZINC000102707181 536855103 /nfs/dbraw/zinc/85/51/03/536855103.db2.gz MEVWADMIUUOXHX-CJJGVWJISA-N -1 0 471.553 4.951 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000001155152 553918772 /nfs/dbraw/zinc/91/87/72/553918772.db2.gz NDVCPBZDBHZYHE-LJQANCHMSA-N -1 0 496.516 4.559 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C ZINC000001481223 553977296 /nfs/dbraw/zinc/97/72/96/553977296.db2.gz HNWVOCCGGRPDRX-LJQANCHMSA-N -1 0 496.516 4.559 50 30 JJEARM COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1c(F)cccc1Cl ZINC000001915887 554003564 /nfs/dbraw/zinc/00/35/64/554003564.db2.gz ZBLVZOSLHQTYEW-KTZMUZOWSA-N -1 0 460.840 4.848 50 30 JJEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501865 554229595 /nfs/dbraw/zinc/22/95/95/554229595.db2.gz YIIICWILLGSJLD-LJQANCHMSA-N -1 0 467.934 4.848 50 30 JJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002863466 554389846 /nfs/dbraw/zinc/38/98/46/554389846.db2.gz XNUIQJWHESYIAP-AREMUKBSSA-N -1 0 495.501 4.964 50 30 JJEARM CCOC(=O)c1c(N=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000003668308 554469857 /nfs/dbraw/zinc/46/98/57/554469857.db2.gz NDSMGPFKTRCNOG-UHFFFAOYSA-N -1 0 453.314 4.931 50 30 JJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005918675 554495803 /nfs/dbraw/zinc/49/58/03/554495803.db2.gz VNORAFYEJQPBTB-FQEVSTJZSA-N -1 0 467.522 4.947 50 30 JJEARM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000006227894 554519964 /nfs/dbraw/zinc/51/99/64/554519964.db2.gz MBAXIOPXFZTSHB-YBEGLDIGSA-N -1 0 478.353 4.869 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(O)cc4)c3=O)n2)cc1 ZINC000008396574 554571473 /nfs/dbraw/zinc/57/14/73/554571473.db2.gz QBYHEERTJFYWFH-WEMUOSSPSA-N -1 0 469.526 4.743 50 30 JJEARM Cc1ccc(/N=C/c2cc(I)cc(I)c2[O-])cc1C ZINC000008426985 554582237 /nfs/dbraw/zinc/58/22/37/554582237.db2.gz ACVJNCXFSJOGIZ-QGMBQPNBSA-N -1 0 477.083 4.969 50 30 JJEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008438540 554589710 /nfs/dbraw/zinc/58/97/10/554589710.db2.gz PUVUUGPEDVNUIO-GOSISDBHSA-N -1 0 452.265 4.576 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000008741078 554643514 /nfs/dbraw/zinc/64/35/14/554643514.db2.gz YMEFUYHMYUWAIG-BVYAJCBJSA-N -1 0 485.492 4.585 50 30 biogenic JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008743770 554646672 /nfs/dbraw/zinc/64/66/72/554646672.db2.gz JHGZJGAMIMPMTG-HSZRJFAPSA-N -1 0 478.501 4.570 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000008771332 554671302 /nfs/dbraw/zinc/67/13/02/554671302.db2.gz HONZMIHFEQAYFO-SFHVURJKSA-N -1 0 498.944 4.683 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)nc1C ZINC000008779271 554676117 /nfs/dbraw/zinc/67/61/17/554676117.db2.gz FWOQNYNKOMGVCI-QGZVFWFLSA-N -1 0 484.530 4.778 50 30 JJEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008846498 554745186 /nfs/dbraw/zinc/74/51/86/554745186.db2.gz ALNROWDJOAISOL-SFHVURJKSA-N -1 0 478.726 4.546 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000008996655 554857498 /nfs/dbraw/zinc/85/74/98/554857498.db2.gz JDUOIZYHEMJQQZ-GOSISDBHSA-N -1 0 498.944 4.683 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000008996636 554857600 /nfs/dbraw/zinc/85/76/00/554857600.db2.gz YKHUBZGVDUFCHV-FQEVSTJZSA-N -1 0 483.318 4.927 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000008997002 554858350 /nfs/dbraw/zinc/85/83/50/554858350.db2.gz FAUMVQALNDTDAO-KRWDZBQOSA-N -1 0 486.933 4.966 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000009008068 554862184 /nfs/dbraw/zinc/86/21/84/554862184.db2.gz NIEIZHIJRRGXFB-INIZCTEOSA-N -1 0 472.906 4.658 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000009008361 554862553 /nfs/dbraw/zinc/86/25/53/554862553.db2.gz XLYJKVCPQAJGKE-FQEVSTJZSA-N -1 0 462.483 4.689 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009462278 555231078 /nfs/dbraw/zinc/23/10/78/555231078.db2.gz VTATYOXQEOTTFW-JOCHJYFZSA-N -1 0 490.468 4.538 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000013193291 555369198 /nfs/dbraw/zinc/36/91/98/555369198.db2.gz YYGXIAMDNODGAK-HXUWFJFHSA-N -1 0 478.298 4.930 50 30 JJEARM N#Cc1ccc(-c2csc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000009714693 555444289 /nfs/dbraw/zinc/44/42/89/555444289.db2.gz XAICBAPNLVKJFS-UHFFFAOYSA-N -1 0 460.540 4.735 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 ZINC000013571516 555509888 /nfs/dbraw/zinc/50/98/88/555509888.db2.gz BLVMWDVPWLOQJH-FQEVSTJZSA-N -1 0 483.318 4.927 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000013571514 555509958 /nfs/dbraw/zinc/50/99/58/555509958.db2.gz BLVMWDVPWLOQJH-HXUWFJFHSA-N -1 0 483.318 4.927 50 30 JJEARM COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020065647 555625142 /nfs/dbraw/zinc/62/51/42/555625142.db2.gz HRRMYORVCJXNRE-RLMNYEENSA-N -1 0 455.466 4.576 50 30 JJEARM Cc1ccc(S(=O)(=O)[N-]c2nc3c(cc(NC(=O)c4ccc(C#N)cc4)cc3C)s2)cc1 ZINC000015862016 556034507 /nfs/dbraw/zinc/03/45/07/556034507.db2.gz JASJHLBYLPPRHI-UHFFFAOYSA-N -1 0 462.556 4.838 50 30 JJEARM CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875665 556121895 /nfs/dbraw/zinc/12/18/95/556121895.db2.gz JARURQXAEQZTKR-HXVIPGQHSA-N -1 0 488.669 4.688 50 30 biogenic JJEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1 ZINC000027563915 556297541 /nfs/dbraw/zinc/29/75/41/556297541.db2.gz YLRDCDGUVMQBCW-UHFFFAOYSA-N -1 0 489.638 4.774 50 30 JJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ncc[nH]1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018198898 556306316 /nfs/dbraw/zinc/30/63/16/556306316.db2.gz KYSNMWFLIUPIHS-RCDICMHDSA-N -1 0 471.542 4.622 50 30 JJEARM O=C([O-])c1ccccc1C1=C2C=CC(=O)C(Br)=C2O[C@H]2C(Br)C(=O)C=C[C@@H]12 ZINC000019801380 556378308 /nfs/dbraw/zinc/37/83/08/556378308.db2.gz IOVKTWVYZPLVNZ-BBATYDOGSA-N -1 0 492.119 4.633 50 30 JJEARM C[N-]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)F ZINC000068575661 569691261 /nfs/dbraw/zinc/69/12/61/569691261.db2.gz QBUQLOZQYAJDBN-UHFFFAOYSA-N -1 0 477.114 4.742 50 30 JJEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000085943996 569716626 /nfs/dbraw/zinc/71/66/26/569716626.db2.gz IKAAUBFFUUSVSS-FAJYDZGRSA-N -1 0 493.508 4.809 50 30 JJEARM C[C@H]([N-]C(=O)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 ZINC000097950867 569747175 /nfs/dbraw/zinc/74/71/75/569747175.db2.gz SBPOFPFZMBXZAP-OIBJUYFYSA-N -1 0 478.233 4.795 50 30 JJEARM C[C@H]([N-]C(=O)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 ZINC000097950865 569747159 /nfs/dbraw/zinc/74/71/59/569747159.db2.gz SBPOFPFZMBXZAP-XVKPBYJWSA-N -1 0 478.233 4.795 50 30 JJEARM COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100005822 569751091 /nfs/dbraw/zinc/75/10/91/569751091.db2.gz SEELSMXPXSWQGV-NFFVHWSESA-N -1 0 498.524 4.946 50 30 JJEARM CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1 ZINC000100233059 569755964 /nfs/dbraw/zinc/75/59/64/569755964.db2.gz FEQYHPLGJQDQJK-NXVVXOECSA-N -1 0 474.542 4.638 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100311577 569757272 /nfs/dbraw/zinc/75/72/72/569757272.db2.gz ZSOAGHDHZYDHBI-BIQZSBNKSA-N -1 0 491.363 4.788 50 30 JJEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc(Cl)s1 ZINC000100401742 569759273 /nfs/dbraw/zinc/75/92/73/569759273.db2.gz GRSUCEKPXIOQTG-VAWYXSNFSA-N -1 0 470.963 4.954 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(Br)c1 ZINC000100527822 569763888 /nfs/dbraw/zinc/76/38/88/569763888.db2.gz JDJZCAGMQPMGBM-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1 ZINC000101062653 569780929 /nfs/dbraw/zinc/78/09/29/569780929.db2.gz AOUVQWMUDOYRHQ-NHFXJNLRSA-N -1 0 478.298 4.774 50 30 JJEARM O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000101104149 569783033 /nfs/dbraw/zinc/78/30/33/569783033.db2.gz GWXSCKSQTDAIDJ-NHFXJNLRSA-N -1 0 479.286 4.984 50 30 JJEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c(C#N)c1C ZINC000101114208 569783403 /nfs/dbraw/zinc/78/34/03/569783403.db2.gz UWEIXJRPQZTWPD-MHWRWJLKSA-N -1 0 473.352 4.586 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101287192 569789379 /nfs/dbraw/zinc/78/93/79/569789379.db2.gz JBSVJHHMXSFJRB-JBCNATCCSA-N -1 0 495.329 4.937 50 30 JJEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293929 569789809 /nfs/dbraw/zinc/78/98/09/569789809.db2.gz FUBLXGITWIZRCO-MRJHHRETSA-N -1 0 450.878 4.828 50 30 JJEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293926 569789858 /nfs/dbraw/zinc/78/98/58/569789858.db2.gz FUBLXGITWIZRCO-JBCNATCCSA-N -1 0 450.878 4.828 50 30 JJEARM C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101317057 569792949 /nfs/dbraw/zinc/79/29/49/569792949.db2.gz JODOJTXDXFGYGH-ZHHPLPSFSA-N -1 0 456.454 4.920 50 30 JJEARM N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C1=O)CCCC2 ZINC000102863130 569825212 /nfs/dbraw/zinc/82/52/12/569825212.db2.gz PEKOAXRGSBGSSR-QHAWAJNXSA-N -1 0 479.945 4.796 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccnc2)C1=C([O-])c1ccccc1 ZINC000102868919 569825865 /nfs/dbraw/zinc/82/58/65/569825865.db2.gz MVCRSHOATWHCJL-YDJIHCHBSA-N -1 0 486.578 4.852 50 30 JJEARM 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C=CCOc1c(Br)c(Br)c(C=NNc2cccc(C(=O)[O-])c2)cc1OC ZINC000252604685 570085453 /nfs/dbraw/zinc/08/54/53/570085453.db2.gz GCYQPDDPCSUMOY-UHFFFAOYSA-N -1 0 484.144 4.929 50 30 JJEARM COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O ZINC000252624852 570088055 /nfs/dbraw/zinc/08/80/55/570088055.db2.gz PWMSXSWCYBZKKR-CMJGJEDCSA-N -1 0 453.303 4.640 50 30 JJEARM COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000252630304 570089300 /nfs/dbraw/zinc/08/93/00/570089300.db2.gz UYZSAGOAQUBKTE-RJVZLGRWSA-N -1 0 494.569 4.873 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000257360832 570153867 /nfs/dbraw/zinc/15/38/67/570153867.db2.gz KHHCHMMZQMHIEE-YMAFYNATSA-N -1 0 494.632 4.625 50 30 JJEARM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000008438934 194447387 /nfs/dbraw/zinc/44/73/87/194447387.db2.gz CKQWDXMOWIPXOT-ROIOHNFESA-N -1 0 470.934 4.683 50 30 JJEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102495596 130149788 /nfs/dbraw/zinc/14/97/88/130149788.db2.gz FGOZJTXOJRXJDF-FPUHYBSFSA-N -1 0 476.754 4.703 50 30 JJEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102517650 130170369 /nfs/dbraw/zinc/17/03/69/130170369.db2.gz AUDMNUTZXJDBNM-HVESIFNPSA-N -1 0 454.693 4.543 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102525854 130178454 /nfs/dbraw/zinc/17/84/54/130178454.db2.gz VILDULPFZJZFPV-MRJHHRETSA-N -1 0 487.493 4.839 50 30 JJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102648988 130230795 /nfs/dbraw/zinc/23/07/95/130230795.db2.gz CTHLIVWXLWSUDA-JBCNATCCSA-N -1 0 486.362 4.824 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccs2)nc1C ZINC000102696299 130242385 /nfs/dbraw/zinc/24/23/85/130242385.db2.gz DXNNCJMYNPKHRP-IBOXJLQUSA-N -1 0 488.974 4.969 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102710816 130257106 /nfs/dbraw/zinc/25/71/06/130257106.db2.gz NFJMMFUNVDPDMU-NHFXJNLRSA-N -1 0 483.318 4.771 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102711482 130257747 /nfs/dbraw/zinc/25/77/47/130257747.db2.gz AGULBIFGWAFXKI-GROYHEBESA-N -1 0 468.918 4.518 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccco3)sc2c1 ZINC000102726062 130270735 /nfs/dbraw/zinc/27/07/35/130270735.db2.gz ZTVPBZYRKUTJAH-JBCNATCCSA-N -1 0 476.510 4.841 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000102878862 130353440 /nfs/dbraw/zinc/35/34/40/130353440.db2.gz LCTLEBUCVVFSRT-WOOAAIBNSA-N -1 0 480.473 4.672 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102879347 130354188 /nfs/dbraw/zinc/35/41/88/130354188.db2.gz YDNZNBQZYGPBLQ-YDJIHCHBSA-N -1 0 468.506 4.543 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102883060 130362762 /nfs/dbraw/zinc/36/27/62/130362762.db2.gz PIFWZVRORQEISB-MRJHHRETSA-N -1 0 487.493 4.839 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102925026 130395002 /nfs/dbraw/zinc/39/50/02/130395002.db2.gz PFZQWOKLEXDGHQ-LFVOPCPISA-N -1 0 480.517 4.702 50 30 JJEARM C=CCN(CC=C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000009130246 518767818 /nfs/dbraw/zinc/76/78/18/518767818.db2.gz VCDLGUDMTSSPJW-UHFFFAOYSA-N -1 0 469.788 4.718 50 30 JJEARM C=CCN(Cc1cccs1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000021930436 518790693 /nfs/dbraw/zinc/79/06/93/518790693.db2.gz UBAJUXPLHBRHLW-UHFFFAOYSA-N -1 0 471.560 4.594 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)cc2)nc1C ZINC000006144027 518979314 /nfs/dbraw/zinc/97/93/14/518979314.db2.gz ZKAPDHRPLPECSA-GOSISDBHSA-N -1 0 480.567 4.947 50 30 JJEARM CC(=O)N1c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2C[C@H]1C ZINC000015961096 519638839 /nfs/dbraw/zinc/63/88/39/519638839.db2.gz USQYVFMSGAJDOH-PRMNVEQPSA-N -1 0 452.146 4.965 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1 ZINC000009460984 520331357 /nfs/dbraw/zinc/33/13/57/520331357.db2.gz LVDWKKWUDQYPBY-LJQANCHMSA-N -1 0 496.541 4.793 50 30 JJEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009045046 520432406 /nfs/dbraw/zinc/43/24/06/520432406.db2.gz YYSFEMSJVJOOEC-IBGZPJMESA-N -1 0 496.541 4.711 50 30 JJEARM CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000009012053 520648985 /nfs/dbraw/zinc/64/89/85/520648985.db2.gz TVVIVLRJSXWQRX-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C(C)C)s2)ccc1O ZINC000016750853 520774394 /nfs/dbraw/zinc/77/43/94/520774394.db2.gz SZVIHHHEKZCVJU-LJQANCHMSA-N -1 0 483.521 4.688 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000009635625 520896970 /nfs/dbraw/zinc/89/69/70/520896970.db2.gz ROQTUECKOAGICC-MOHJPFBDSA-N -1 0 499.350 4.980 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000012275645 520897878 /nfs/dbraw/zinc/89/78/78/520897878.db2.gz AVKRJLBLAGASDU-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016741833 521265421 /nfs/dbraw/zinc/26/54/21/521265421.db2.gz NHCKDMBHIJGZGL-FQEVSTJZSA-N -1 0 461.499 4.774 50 30 JJEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009851564 521520852 /nfs/dbraw/zinc/52/08/52/521520852.db2.gz WNNKFGJGKORMPA-GFDWPABASA-N -1 0 466.346 4.672 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C ZINC000016729398 521610663 /nfs/dbraw/zinc/61/06/63/521610663.db2.gz DPOKEHDVLIZMEL-LJQANCHMSA-N -1 0 498.507 4.998 50 30 JJEARM 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Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 ZINC000012468639 525050751 /nfs/dbraw/zinc/05/07/51/525050751.db2.gz BQCVCUNVKIFUCW-GOSISDBHSA-N -1 0 457.255 4.668 50 30 JJEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3cccnc3)C2)cc1 ZINC000009384066 525231444 /nfs/dbraw/zinc/23/14/44/525231444.db2.gz DIHMTWJSIJQTCW-WRONEBCDSA-N -1 0 497.551 4.856 50 30 JJEARM COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000009349970 525383833 /nfs/dbraw/zinc/38/38/33/525383833.db2.gz KBHPCZPQCVCBDW-KELGMEHMSA-N -1 0 485.492 4.585 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009374801 525518846 /nfs/dbraw/zinc/51/88/46/525518846.db2.gz LOGURDIKTHQRQL-BLVKFPJESA-N -1 0 452.919 4.903 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009071471 526252458 /nfs/dbraw/zinc/25/24/58/526252458.db2.gz SZYPJBOGURLXPG-IBGZPJMESA-N -1 0 461.455 4.889 50 30 JJEARM 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N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000009013431 554864950 /nfs/dbraw/zinc/86/49/50/554864950.db2.gz HSXFKTCEMVKUPP-WSDLNYQXSA-N -1 0 450.454 4.657 50 30 JJEARM Cc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]c(=O)c2C#N)cc1 ZINC000009042086 554869179 /nfs/dbraw/zinc/86/91/79/554869179.db2.gz VOTKGMMHBLWZBO-UHFFFAOYSA-N -1 0 461.572 4.572 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009324686 555097292 /nfs/dbraw/zinc/09/72/92/555097292.db2.gz IRMDLKIQOQKZLI-QFIPXVFZSA-N -1 0 491.887 4.990 50 30 JJEARM COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2cccs2)cc1 ZINC000013144397 555341298 /nfs/dbraw/zinc/34/12/98/555341298.db2.gz RAXUOSTYFQBQTR-ZLWNKQBNSA-N -1 0 495.582 4.615 50 30 JJEARM COc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000009659921 555363785 /nfs/dbraw/zinc/36/37/85/555363785.db2.gz BZEPKMQWQYCECC-NFFVHWSESA-N -1 0 498.524 4.946 50 30 JJEARM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000019913895 555539458 /nfs/dbraw/zinc/53/94/58/555539458.db2.gz LEGCZSVSCBZMLS-UHFFFAOYSA-N -1 0 481.589 4.864 50 30 JJEARM CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000013915173 555647050 /nfs/dbraw/zinc/64/70/50/555647050.db2.gz QNHWSWFGEUUIQN-CXUHLZMHSA-N -1 0 467.330 4.747 50 30 JJEARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000015013454 555855190 /nfs/dbraw/zinc/85/51/90/555855190.db2.gz PWJVXKNXISQMTR-NDENLUEZSA-N -1 0 474.973 4.759 50 30 JJEARM Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682250 556470447 /nfs/dbraw/zinc/47/04/47/556470447.db2.gz KPKFRMVLRNJDQJ-SFHVURJKSA-N -1 0 464.934 4.518 50 30 JJEARM C=CCOc1c(Br)c(Br)c(C=NNc2cccc(C(=O)[O-])c2)cc1OC ZINC000008453912 569591319 /nfs/dbraw/zinc/59/13/19/569591319.db2.gz GCYQPDDPCSUMOY-FBHDLOMBSA-N -1 0 484.144 4.929 50 30 JJEARM COc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1N1CCCN(Cc2cccc(C)c2)C1=O ZINC000034739871 569655179 /nfs/dbraw/zinc/65/51/79/569655179.db2.gz YIVFZECPBCOUAB-UHFFFAOYSA-N -1 0 490.585 4.508 50 30 JJEARM COC(=O)c1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000096026167 569732037 /nfs/dbraw/zinc/73/20/37/569732037.db2.gz CDZYILOQUSGRCO-OPEKNORGSA-N -1 0 460.437 4.721 50 30 JJEARM COc1ccccc1[C@@H]1C(=C(O)C=Cc2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000100289477 569756832 /nfs/dbraw/zinc/75/68/32/569756832.db2.gz DYRMXVVECGKZQN-DKUDOZJNSA-N -1 0 455.466 4.576 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Cl ZINC000100316605 569757284 /nfs/dbraw/zinc/75/72/84/569757284.db2.gz ILCKHYCTXISIRM-WYZHQZIYSA-N -1 0 461.326 4.937 50 30 JJEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000100507737 569763215 /nfs/dbraw/zinc/76/32/15/569763215.db2.gz OQWWOJZIHZMJSQ-HPNDGRJYSA-N -1 0 468.498 4.937 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4Cl)c3=O)n2)cc1 ZINC000100527755 569763850 /nfs/dbraw/zinc/76/38/50/569763850.db2.gz LMIFRVSISUCNRK-HKOYGPOVSA-N -1 0 470.898 4.571 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000100527804 569763884 /nfs/dbraw/zinc/76/38/84/569763884.db2.gz ROQTUECKOAGICC-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000100527881 569763900 /nfs/dbraw/zinc/76/39/00/569763900.db2.gz PBOZYLPAPZNWGK-HKOYGPOVSA-N -1 0 470.898 4.571 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000100527813 569763923 /nfs/dbraw/zinc/76/39/23/569763923.db2.gz JHBDKCBFFWBUEN-YZSQISJMSA-N -1 0 474.424 4.928 50 30 JJEARM O=C([O-])c1ccccc1C1=C2C=CC(=O)C(Br)=C2O[C@@H]2C(Br)C(=O)C=C[C@H]12 ZINC000101051878 569780501 /nfs/dbraw/zinc/78/05/01/569780501.db2.gz IOVKTWVYZPLVNZ-ZMZPIMSZSA-N -1 0 492.119 4.633 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000101075847 569781513 /nfs/dbraw/zinc/78/15/13/569781513.db2.gz FEODSMOCPFXPPK-NHFXJNLRSA-N -1 0 479.286 4.984 50 30 JJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313344 569792039 /nfs/dbraw/zinc/79/20/39/569792039.db2.gz HBVCMRXHWDKGEX-MRJHHRETSA-N -1 0 450.878 4.828 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C ZINC000102872850 569825884 /nfs/dbraw/zinc/82/58/84/569825884.db2.gz LBOYFCOBEHQTRH-SELCWUDQSA-N -1 0 498.944 4.526 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102928401 569827220 /nfs/dbraw/zinc/82/72/20/569827220.db2.gz LKKNZHSHQOCTRJ-SELCWUDQSA-N -1 0 498.944 4.526 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931660 569828577 /nfs/dbraw/zinc/82/85/77/569828577.db2.gz TXNSAHONBXXIOV-YDJIHCHBSA-N -1 0 479.514 4.693 50 30 JJEARM CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccc(C(=O)[O-])cc2)C1 ZINC000044858761 569839481 /nfs/dbraw/zinc/83/94/81/569839481.db2.gz KKUPFWMVUIOZTC-QFIPXVFZSA-N -1 0 474.492 4.631 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000104244434 569844048 /nfs/dbraw/zinc/84/40/48/569844048.db2.gz WAWQNWPWRRRMCJ-IBOXJLQUSA-N -1 0 459.296 4.671 50 30 JJEARM COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217986418 569882351 /nfs/dbraw/zinc/88/23/51/569882351.db2.gz MRQOQDNOCCOCKW-HSZRJFAPSA-N -1 0 498.531 4.781 50 30 JJEARM O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O ZINC000252484398 570081707 /nfs/dbraw/zinc/08/17/07/570081707.db2.gz FVIDGSFEXGSWPO-IZBZYRJBSA-N -1 0 494.858 5.000 50 30 JJEARM O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=N[O-] ZINC000252612928 570086300 /nfs/dbraw/zinc/08/63/00/570086300.db2.gz IXFAJNHDKUJJHW-UHFFFAOYSA-N -1 0 461.415 4.572 50 30 JJEARM Cc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C ZINC000252623280 570087828 /nfs/dbraw/zinc/08/78/28/570087828.db2.gz ONXLPQBYPUBYEJ-UHFFFAOYSA-N -1 0 469.461 4.777 50 30 JJEARM CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252625134 570088159 /nfs/dbraw/zinc/08/81/59/570088159.db2.gz QEAVENBASBASTM-FCBPJKEOSA-N -1 0 491.363 4.788 50 30 JJEARM CCOc1ccc(N=C2S/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2CC)cc1 ZINC000252626314 570088432 /nfs/dbraw/zinc/08/84/32/570088432.db2.gz RAICZHOQLONACY-ZGKGBVRBSA-N -1 0 490.965 4.835 50 30 JJEARM CCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])SC1=Nc1ccc(OCC)cc1 ZINC000252636740 570089967 /nfs/dbraw/zinc/08/99/67/570089967.db2.gz XLYSTHUOZSBKMB-OCFWRVAFSA-N -1 0 457.508 4.722 50 30 JJEARM Cc1ccc(CN2CCN(N=Cc3cc(Br)cc(Br)c3[O-])CC2)c(C)c1 ZINC000253483585 570099587 /nfs/dbraw/zinc/09/95/87/570099587.db2.gz DOEKYFOIVSMARJ-UHFFFAOYSA-N -1 0 481.232 4.686 50 30 aggregator JJEARM CCc1ccc([N-]S(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1 ZINC000001040840 194008155 /nfs/dbraw/zinc/00/81/55/194008155.db2.gz HOGOZDSPYXMXHD-UHFFFAOYSA-N -1 0 482.402 4.804 50 30 JJEARM C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000003004172 194200190 /nfs/dbraw/zinc/20/01/90/194200190.db2.gz ZLVUTIZQWRUNFC-XDHOZWIPSA-N -1 0 464.905 4.904 50 30 JJEARM Cc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C ZINC000004044911 194372223 /nfs/dbraw/zinc/37/22/23/194372223.db2.gz ONXLPQBYPUBYEJ-BRJLIKDPSA-N -1 0 469.461 4.777 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000102496267 130150836 /nfs/dbraw/zinc/15/08/36/130150836.db2.gz UCFWWCSOELTDQB-SELCWUDQSA-N -1 0 465.418 4.563 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000102506319 130160814 /nfs/dbraw/zinc/16/08/14/130160814.db2.gz PDBXOLHRRRQEJO-YDJIHCHBSA-N -1 0 494.500 4.980 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 ZINC000102514056 130167676 /nfs/dbraw/zinc/16/76/76/130167676.db2.gz CIIWCDBCFMHHRB-WOOAAIBNSA-N -1 0 496.541 4.636 50 30 JJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102527449 130180021 /nfs/dbraw/zinc/18/00/21/130180021.db2.gz YBXPZPYYKNMYJX-WOOAAIBNSA-N -1 0 494.525 4.910 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000102528182 130180928 /nfs/dbraw/zinc/18/09/28/130180928.db2.gz UIAATNPLVBFMSV-SELCWUDQSA-N -1 0 465.418 4.563 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000102535429 130190235 /nfs/dbraw/zinc/19/02/35/130190235.db2.gz UPJDIOZMYJTJBH-LFVOPCPISA-N -1 0 479.445 4.871 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 ZINC000102547292 130201561 /nfs/dbraw/zinc/20/15/61/130201561.db2.gz RUVMFCUKTSSKLA-SBXHHDGASA-N -1 0 486.480 4.790 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccco2)o1 ZINC000102549513 130202857 /nfs/dbraw/zinc/20/28/57/130202857.db2.gz FUDSIWBPXKKGDM-SELCWUDQSA-N -1 0 479.539 4.951 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 ZINC000102578985 130215854 /nfs/dbraw/zinc/21/58/54/130215854.db2.gz WWYCQIHGVSPWJE-GHZOWXKBSA-N -1 0 497.370 4.855 50 30 JJEARM Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000102653889 130233227 /nfs/dbraw/zinc/23/32/27/130233227.db2.gz QUHXDPHFRMYLDR-COUQNMRISA-N -1 0 499.548 4.706 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccs2)nc1C ZINC000102696303 130243188 /nfs/dbraw/zinc/24/31/88/130243188.db2.gz DXNNCJMYNPKHRP-UYTDBDHRSA-N -1 0 488.974 4.969 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102733565 130277414 /nfs/dbraw/zinc/27/74/14/130277414.db2.gz KWKRBPQBTUNTQI-GROYHEBESA-N -1 0 468.556 4.624 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1 ZINC000102799777 130309041 /nfs/dbraw/zinc/30/90/41/130309041.db2.gz JZZNBMXPDQJMDL-WOOAAIBNSA-N -1 0 450.447 4.663 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1 ZINC000102799773 130309049 /nfs/dbraw/zinc/30/90/49/130309049.db2.gz JZZNBMXPDQJMDL-LFVOPCPISA-N -1 0 450.447 4.663 50 30 JJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102800167 130309502 /nfs/dbraw/zinc/30/95/02/130309502.db2.gz HPVZAZVFNGDWPW-PGVNHDJNSA-N -1 0 488.521 4.919 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102806166 130313404 /nfs/dbraw/zinc/31/34/04/130313404.db2.gz ITCFMKCHGLQTJL-WOOAAIBNSA-N -1 0 459.285 4.925 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102860152 130330508 /nfs/dbraw/zinc/33/05/08/130330508.db2.gz VLKWEBXSBIYZRH-MRJHHRETSA-N -1 0 494.500 4.980 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000102883749 130364388 /nfs/dbraw/zinc/36/43/88/130364388.db2.gz CQJZBVORCPZBRV-MOBKVPTQSA-N -1 0 466.490 4.636 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102891368 130372756 /nfs/dbraw/zinc/37/27/56/130372756.db2.gz KWBXHZYPAARGDY-LFVOPCPISA-N -1 0 459.285 4.925 50 30 JJEARM Cc1c(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000102892650 130374817 /nfs/dbraw/zinc/37/48/17/130374817.db2.gz HCRTUAVLNDJMHU-ZZIWUOEGSA-N -1 0 499.954 4.764 50 30 JJEARM CCCCN1C(=O)[C@@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000102895701 130377932 /nfs/dbraw/zinc/37/79/32/130377932.db2.gz CYKKOVMPLMDWJH-DEOSSOPVSA-N -1 0 475.511 4.972 50 30 JJEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O ZINC000000728779 518839621 /nfs/dbraw/zinc/83/96/21/518839621.db2.gz HAILKVCUYDMHNV-YVLHZVERSA-N -1 0 475.328 4.619 50 30 JJEARM C=CCOc1c(Br)cc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)[O-])cc1OCC ZINC000040071922 519000528 /nfs/dbraw/zinc/00/05/28/519000528.db2.gz NBDJDSQRPOLEKZ-MDZDMXLPSA-N -1 0 499.361 4.768 50 30 JJEARM C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1OC ZINC000015931993 519001282 /nfs/dbraw/zinc/00/12/82/519001282.db2.gz SHGNMWFLLJDFQL-BOPFTXTBSA-N -1 0 489.347 4.612 50 30 JJEARM CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[n-]c(=O)c2C#N)cc1 ZINC000008654669 519009057 /nfs/dbraw/zinc/00/90/57/519009057.db2.gz PEVUZESHWIMPAL-UHFFFAOYSA-N -1 0 452.967 4.990 50 30 aggregator JJEARM C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000003350739 519169062 /nfs/dbraw/zinc/16/90/62/519169062.db2.gz OKPJIFVGQFESLW-UHFFFAOYSA-N -1 0 486.977 4.785 50 30 JJEARM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009358647 520257837 /nfs/dbraw/zinc/25/78/37/520257837.db2.gz CYTZCLARTNWOLR-QFIPXVFZSA-N -1 0 466.490 4.937 50 30 JJEARM CCOc1c(Br)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000009296007 520590973 /nfs/dbraw/zinc/59/09/73/520590973.db2.gz KBRANPIEZXAZBV-BIQZSBNKSA-N -1 0 491.363 4.788 50 30 JJEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009185719 520782549 /nfs/dbraw/zinc/78/25/49/520782549.db2.gz JJXCEXHIAGQQQZ-FQEVSTJZSA-N -1 0 454.866 4.524 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000012275853 520898839 /nfs/dbraw/zinc/89/88/39/520898839.db2.gz VSOWCAQMJXUHHS-MOHJPFBDSA-N -1 0 454.899 4.871 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000013895265 520899409 /nfs/dbraw/zinc/89/94/09/520899409.db2.gz YHJHEWZSRSYIPP-QJOMJCCJSA-N -1 0 485.323 4.671 50 30 JJEARM Cc1[n-][nH]c(=O)c1N=Nc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl ZINC000012413080 520900684 /nfs/dbraw/zinc/90/06/84/520900684.db2.gz IQJFVOVPDQMZEV-UHFFFAOYSA-N -1 0 459.120 4.826 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009042939 521301056 /nfs/dbraw/zinc/30/10/56/521301056.db2.gz JSXMKQKTUJISDC-HXUWFJFHSA-N -1 0 491.481 4.979 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009375192 521301370 /nfs/dbraw/zinc/30/13/70/521301370.db2.gz JYQWWPMWGVJCLJ-HXUWFJFHSA-N -1 0 491.481 4.979 50 30 JJEARM CCOC(=O)[C@@]([N-]c1ccccc1C(F)(F)F)(NC(=O)c1cccc(F)c1)C(F)(F)F ZINC000003103122 521348446 /nfs/dbraw/zinc/34/84/46/521348446.db2.gz XDRCSVWLKPJLLY-QGZVFWFLSA-N -1 0 452.326 4.508 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C ZINC000009339448 521611607 /nfs/dbraw/zinc/61/16/07/521611607.db2.gz GSRVSSOCIHCPRH-KRWDZBQOSA-N -1 0 468.556 4.781 50 30 JJEARM CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875671 521959251 /nfs/dbraw/zinc/95/92/51/521959251.db2.gz JARURQXAEQZTKR-SFUXGPGFSA-N 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461.455 4.889 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccncc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000009969645 526353991 /nfs/dbraw/zinc/35/39/91/526353991.db2.gz RQPVLPNOHHCHLZ-QFIPXVFZSA-N -1 0 484.537 4.603 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009449452 526354342 /nfs/dbraw/zinc/35/43/42/526354342.db2.gz MSCSBPIMAHXJBR-WLRWDXFRSA-N -1 0 467.934 4.606 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000013686793 526377039 /nfs/dbraw/zinc/37/70/39/526377039.db2.gz XMVXSHHHHLEJMB-SFYCHCKNSA-N -1 0 477.517 4.684 50 30 JJEARM N#Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009434968 526641244 /nfs/dbraw/zinc/64/12/44/526641244.db2.gz XHQHWRXLDAOUJO-FAJYDZGRSA-N -1 0 493.508 4.809 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000009356938 526825018 /nfs/dbraw/zinc/82/50/18/526825018.db2.gz QOFBUCDPCXXJCD-QGZVFWFLSA-N -1 0 465.512 4.799 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009186767 526960616 /nfs/dbraw/zinc/96/06/16/526960616.db2.gz MQFBAEWAMKXFST-SFHVURJKSA-N -1 0 453.451 4.590 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009186766 526960744 /nfs/dbraw/zinc/96/07/44/526960744.db2.gz MQFBAEWAMKXFST-GOSISDBHSA-N -1 0 453.451 4.590 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009425272 527571421 /nfs/dbraw/zinc/57/14/21/527571421.db2.gz RWQGMRKFRYWTLL-VKGTZQKMSA-N -1 0 485.515 4.986 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009370567 527579333 /nfs/dbraw/zinc/57/93/33/527579333.db2.gz DGUOUTNUFPBICU-FQEVSTJZSA-N -1 0 490.325 4.812 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000009008523 527579347 /nfs/dbraw/zinc/57/93/47/527579347.db2.gz OUXIMYAAELPEQC-YDJIHCHBSA-N -1 0 490.325 4.655 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C ZINC000102677370 534959323 /nfs/dbraw/zinc/95/93/23/534959323.db2.gz IKPBHCPOTILEIW-HEWWQJFPSA-N -1 0 492.528 4.743 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102521678 536570095 /nfs/dbraw/zinc/57/00/95/536570095.db2.gz TWBLCFYOTWTJPX-SELCWUDQSA-N -1 0 485.359 4.849 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000102716202 536853677 /nfs/dbraw/zinc/85/36/77/536853677.db2.gz GAXJNXMYEVZJAO-MRJHHRETSA-N -1 0 488.378 4.613 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102863629 537054530 /nfs/dbraw/zinc/05/45/30/537054530.db2.gz WJHDQOVWVZZYQZ-LFVOPCPISA-N -1 0 493.522 4.901 50 30 JJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(O)cc2)nc1C ZINC000000702936 553761766 /nfs/dbraw/zinc/76/17/66/553761766.db2.gz ONILDDAGWAPUOG-HXUWFJFHSA-N -1 0 474.494 4.889 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC ZINC000000703355 553762351 /nfs/dbraw/zinc/76/23/51/553762351.db2.gz KYKFXZNIDPOELB-HXUWFJFHSA-N -1 0 483.521 4.566 50 30 JJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Br)c2)s1 ZINC000001131016 553914412 /nfs/dbraw/zinc/91/44/12/553914412.db2.gz VWUJBSZCXUQZHB-HNNXBMFYSA-N -1 0 474.336 4.800 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001146010 553916013 /nfs/dbraw/zinc/91/60/13/553916013.db2.gz QCULUGXHQKHNCI-CQSZACIVSA-N -1 0 452.344 4.998 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(OCC)cc2)nc1C ZINC000001153049 553917519 /nfs/dbraw/zinc/91/75/19/553917519.db2.gz ZYYVYWGMQUQBJH-IBGZPJMESA-N -1 0 496.541 4.711 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1OC ZINC000001451126 553973645 /nfs/dbraw/zinc/97/36/45/553973645.db2.gz KGFCJXOHXSUYIN-HXUWFJFHSA-N -1 0 499.317 4.546 50 30 JJEARM C=CCc1ccccc1OCCn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(CC)cc2)C1=O ZINC000002263446 554123118 /nfs/dbraw/zinc/12/31/18/554123118.db2.gz BVEZGRHEDNJDNC-LYBHJNIJSA-N -1 0 469.541 4.729 50 30 JJEARM N#Cc1ccc(Cn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002313765 554144374 /nfs/dbraw/zinc/14/43/74/554144374.db2.gz XTSQDXSCLAMHCQ-UUYOSTAYSA-N -1 0 450.454 4.657 50 30 JJEARM CCOc1ccc(COc2ccc(C=Nn3c(=S)[n-]nc3C(F)(F)F)cc2)cc1OCC ZINC000002792032 554347699 /nfs/dbraw/zinc/34/76/99/554347699.db2.gz SWJARKDLJQLQGN-BRJLIKDPSA-N -1 0 466.485 4.844 50 30 JJEARM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000002980922 554417444 /nfs/dbraw/zinc/41/74/44/554417444.db2.gz MOANIIHPXWYOQI-CPNJWEJPSA-N -1 0 452.532 4.590 50 30 JJEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000006196219 554518630 /nfs/dbraw/zinc/51/86/30/554518630.db2.gz OYKIQUXBEGEYHU-NRFANRHFSA-N -1 0 477.542 4.593 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000008739568 554641193 /nfs/dbraw/zinc/64/11/93/554641193.db2.gz OAPSFPJBWIOTIS-IBGZPJMESA-N -1 0 453.495 4.556 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)s1 ZINC000008741081 554643569 /nfs/dbraw/zinc/64/35/69/554643569.db2.gz XLXZTDPHYBQFNK-IBGZPJMESA-N -1 0 453.495 4.556 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008743034 554645614 /nfs/dbraw/zinc/64/56/14/554645614.db2.gz JHGZJGAMIMPMTG-QHCPKHFHSA-N -1 0 478.501 4.570 50 30 JJEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000008817567 554700363 /nfs/dbraw/zinc/70/03/63/554700363.db2.gz OBQJVMGOPOEKFJ-LJQANCHMSA-N -1 0 450.447 4.820 50 30 JJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008817803 554700855 /nfs/dbraw/zinc/70/08/55/554700855.db2.gz FWSRHDZKYBIHBL-JOCHJYFZSA-N -1 0 459.458 4.560 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000008818378 554702138 /nfs/dbraw/zinc/70/21/38/554702138.db2.gz OZDRLOCYONWLAH-IBGZPJMESA-N -1 0 480.274 4.535 50 30 JJEARM COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008856528 554752489 /nfs/dbraw/zinc/75/24/89/554752489.db2.gz PXRKJYMTAKRFJV-HSZRJFAPSA-N -1 0 493.899 4.595 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008894829 554784213 /nfs/dbraw/zinc/78/42/13/554784213.db2.gz VHZLLPANYXDCGU-HSZRJFAPSA-N -1 0 462.502 4.952 50 30 JJEARM COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000008914121 554807140 /nfs/dbraw/zinc/80/71/40/554807140.db2.gz MKYDNTYRLMFLKT-HMHYKHAESA-N -1 0 489.553 4.554 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000008997001 554858411 /nfs/dbraw/zinc/85/84/11/554858411.db2.gz FAUMVQALNDTDAO-QGZVFWFLSA-N -1 0 486.933 4.966 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009243923 555019296 /nfs/dbraw/zinc/01/92/96/555019296.db2.gz PBOVAJABGWDCAP-JOCHJYFZSA-N -1 0 460.442 4.529 50 30 JJEARM O=C([O-])c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)C3c5ccccc5C4c4ccccc43)o2)c1 ZINC000013153720 555359981 /nfs/dbraw/zinc/35/99/81/555359981.db2.gz KBCMXYWNHHXGEQ-OATTVJMTSA-N -1 0 488.499 4.871 50 30 JJEARM COc1cc([N+](=O)[O-])ccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1 ZINC000009660196 555363939 /nfs/dbraw/zinc/36/39/39/555363939.db2.gz ODPVZXPSXXBLEE-NFFVHWSESA-N -1 0 498.524 4.946 50 30 JJEARM O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cc(Br)cs2)cc1 ZINC000013194505 555369209 /nfs/dbraw/zinc/36/92/09/555369209.db2.gz NXHWMAMYJRYZTM-HXUWFJFHSA-N -1 0 498.354 4.921 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)nc1C ZINC000013550549 555491582 /nfs/dbraw/zinc/49/15/82/555491582.db2.gz RSPJGNCXBATZDH-MRXNPFEDSA-N -1 0 472.519 4.612 50 30 JJEARM CCOc1ccccc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000013601516 555530065 /nfs/dbraw/zinc/53/00/65/555530065.db2.gz LTLWGRSXMUBTKU-SZXQPVLSSA-N -1 0 492.561 4.967 50 30 JJEARM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019955440 555570586 /nfs/dbraw/zinc/57/05/86/555570586.db2.gz SPWCTWTYWHZQPI-FPTDNZKUSA-N -1 0 498.557 4.684 50 30 JJEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000013943463 555654768 /nfs/dbraw/zinc/65/47/68/555654768.db2.gz BNCKCKNRRALXOQ-QYQHSDTDSA-N -1 0 468.498 4.937 50 30 JJEARM CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000020234813 555726773 /nfs/dbraw/zinc/72/67/73/555726773.db2.gz KUXZETGRSHMVHF-UHFFFAOYSA-N -1 0 473.953 4.635 50 30 JJEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000018128604 556291928 /nfs/dbraw/zinc/29/19/28/556291928.db2.gz LSNFIRITVLJICT-LJQANCHMSA-N -1 0 453.267 4.766 50 30 JJEARM COc1ccc(NS(=O)(=O)c2cccc(C([O-])=C(C#N)c3nc4ccccc4s3)c2)cc1 ZINC000032682241 556470514 /nfs/dbraw/zinc/47/05/14/556470514.db2.gz HNTBGZLNNLJADQ-IBGZPJMESA-N -1 0 463.540 4.596 50 30 JJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1OC ZINC000064797424 569630370 /nfs/dbraw/zinc/63/03/70/569630370.db2.gz XPFIRPGBGHHIKR-MRXNPFEDSA-N -1 0 451.475 4.747 50 30 JJEARM CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000033758225 569633794 /nfs/dbraw/zinc/63/37/94/569633794.db2.gz GCSLXHKVJFDSBD-SLHJDRLVSA-N -1 0 461.337 4.780 50 30 JJEARM Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000084180861 569708951 /nfs/dbraw/zinc/70/89/51/569708951.db2.gz JMUHIRHPSBXXLW-UHFFFAOYSA-N -1 0 462.369 4.562 50 30 JJEARM Cc1[n-]n(-c2nc(C(C)(C)C)cs2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100006098 569751254 /nfs/dbraw/zinc/75/12/54/569751254.db2.gz FNEHUJFONNUUGX-FYJGNVAPSA-N -1 0 455.327 4.846 50 30 JJEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000100071313 569752440 /nfs/dbraw/zinc/75/24/40/569752440.db2.gz IPYIOMPHFUURCL-LGUFXXKBSA-N -1 0 497.378 4.722 50 30 JJEARM O=C([O-])c1ccc(N2C(=O)C[C@H](SC(=NCc3ccccc3)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000100080364 569752535 /nfs/dbraw/zinc/75/25/35/569752535.db2.gz NCNHKDUUTKIJKB-NRFANRHFSA-N -1 0 493.972 4.881 50 30 JJEARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1OC ZINC000100312461 569757267 /nfs/dbraw/zinc/75/72/67/569757267.db2.gz GGMIINOTAFVKPV-OPEKNORGSA-N -1 0 462.453 4.952 50 30 JJEARM CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1ccc(Cl)cc1 ZINC000100989108 569778759 /nfs/dbraw/zinc/77/87/59/569778759.db2.gz WMFYTGXTWVHDAC-YSHZOFOISA-N -1 0 481.755 4.800 50 30 JJEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293867 569789963 /nfs/dbraw/zinc/78/99/63/569789963.db2.gz CLCPTFNPEJJPLF-MRJHHRETSA-N -1 0 495.329 4.937 50 30 JJEARM O=C([O-])c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)o1 ZINC000038534775 569802341 /nfs/dbraw/zinc/80/23/41/569802341.db2.gz FWOIPKUCTQRGMT-FIXRXZRXSA-N -1 0 488.499 4.871 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102623414 569814646 /nfs/dbraw/zinc/81/46/46/569814646.db2.gz WWOFNHNVSKQPRB-MOBKVPTQSA-N -1 0 491.887 4.833 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102864129 569825380 /nfs/dbraw/zinc/82/53/80/569825380.db2.gz QDJLQVGMFUXBLB-GROYHEBESA-N -1 0 455.333 4.840 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)s1 ZINC000102929667 569827818 /nfs/dbraw/zinc/82/78/18/569827818.db2.gz JESMBRDUQTVVLA-IBOXJLQUSA-N -1 0 490.766 4.889 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102930317 569827990 /nfs/dbraw/zinc/82/79/90/569827990.db2.gz SRIOKXBTYSHAEI-GROYHEBESA-N -1 0 471.332 4.541 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102931740 569828624 /nfs/dbraw/zinc/82/86/24/569828624.db2.gz XQBVSTCDVOBHKA-WOOAAIBNSA-N -1 0 450.447 4.663 50 30 JJEARM Cc1[n-]n(-c2nc(C(C)(C)C)cs2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000252460457 570081224 /nfs/dbraw/zinc/08/12/24/570081224.db2.gz FNEHUJFONNUUGX-UHFFFAOYSA-N -1 0 455.327 4.846 50 30 JJEARM O=c1c(N=Nc2ccc(I)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252611758 570086102 /nfs/dbraw/zinc/08/61/02/570086102.db2.gz INCINTGGWNJVMY-UHFFFAOYSA-N -1 0 466.282 4.510 50 30 JJEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000252611505 570086201 /nfs/dbraw/zinc/08/62/01/570086201.db2.gz IKAAUBFFUUSVSS-UHFFFAOYSA-N -1 0 493.508 4.809 50 30 JJEARM COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000252623887 570087947 /nfs/dbraw/zinc/08/79/47/570087947.db2.gz PBOZYLPAPZNWGK-UHFFFAOYSA-N -1 0 470.898 4.571 50 30 JJEARM COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000252629121 570089071 /nfs/dbraw/zinc/08/90/71/570089071.db2.gz TYWJLJJDLHPQCP-UHFFFAOYSA-N -1 0 498.524 4.946 50 30 JJEARM Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)[O-])CC(=O)O4)C2=O)c2ccccc21 ZINC000253402124 570096697 /nfs/dbraw/zinc/09/66/97/570096697.db2.gz GBAAAICUNGZKOM-QMFCMINHSA-N -1 0 495.487 4.699 50 30 JJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2cc(C(F)(F)F)ccc2Cl)c1=O ZINC000003286185 194264644 /nfs/dbraw/zinc/26/46/44/194264644.db2.gz GUQIMKYTDQJPBM-UHFFFAOYSA-N -1 0 453.203 4.971 50 30 JJEARM CCc1cccc(CC)c1-n1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O ZINC000003344438 194292329 /nfs/dbraw/zinc/29/23/29/194292329.db2.gz XIXSVJHKYXLJMA-UHFFFAOYSA-N -1 0 451.320 4.533 50 30 JJEARM O=C([O-])[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000059222216 195395127 /nfs/dbraw/zinc/39/51/27/195395127.db2.gz OIVQVBDAMYDDEM-OKKQSCSOSA-N -1 0 496.069 4.944 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102528671 130181449 /nfs/dbraw/zinc/18/14/49/130181449.db2.gz ODJUTICZXYCOTC-YDJIHCHBSA-N -1 0 480.473 4.672 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 ZINC000102578979 130215863 /nfs/dbraw/zinc/21/58/63/130215863.db2.gz WWYCQIHGVSPWJE-QJGVGSKSSA-N -1 0 497.370 4.855 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1 ZINC000102663321 130234806 /nfs/dbraw/zinc/23/48/06/130234806.db2.gz IVGDWVSRCNBLLD-LNMXKIQISA-N -1 0 497.370 4.855 50 30 JJEARM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102676858 130235854 /nfs/dbraw/zinc/23/58/54/130235854.db2.gz NAFOZZBRUPLHKD-SJKYFALESA-N -1 0 475.570 4.920 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102694192 130240425 /nfs/dbraw/zinc/24/04/25/130240425.db2.gz ONNDXQHAAUMBRA-GHNGSUTGSA-N -1 0 498.944 4.526 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102721354 130266945 /nfs/dbraw/zinc/26/69/45/130266945.db2.gz QKAUAHQLBZVHCQ-GHNGSUTGSA-N -1 0 498.944 4.526 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102803553 130311195 /nfs/dbraw/zinc/31/11/95/130311195.db2.gz NTTRVMYARXULDQ-LFVOPCPISA-N -1 0 470.312 4.808 50 30 JJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102805529 130313123 /nfs/dbraw/zinc/31/31/23/130313123.db2.gz GGMNCJLOKPFUKW-GROYHEBESA-N -1 0 455.333 4.840 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102856525 130326368 /nfs/dbraw/zinc/32/63/68/130326368.db2.gz YCPGFLJECJVUDY-NHFXJNLRSA-N -1 0 472.335 4.516 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102858317 130328975 /nfs/dbraw/zinc/32/89/75/130328975.db2.gz GJHIRXUDCFNTJV-WOOAAIBNSA-N -1 0 480.542 4.971 50 30 JJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102865141 130337714 /nfs/dbraw/zinc/33/77/14/130337714.db2.gz FTRHNMKFCGJNPA-LFVOPCPISA-N -1 0 496.541 4.555 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102880553 130356301 /nfs/dbraw/zinc/35/63/01/130356301.db2.gz PGOXZNROZVQXJX-NHFXJNLRSA-N -1 0 492.553 4.653 50 30 JJEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(C)=CC(=O)C(F)(F)F)ccc1N1CCCCC1 ZINC000102892698 130374745 /nfs/dbraw/zinc/37/47/45/130374745.db2.gz KOGXKVBJUGBZSK-JQIJEIRASA-N -1 0 497.539 4.933 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1OC ZINC000016441030 518317092 /nfs/dbraw/zinc/31/70/92/518317092.db2.gz GXADRDBWQHQTTH-GZTJUZNOSA-N -1 0 462.933 4.983 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C ZINC000006144022 518978456 /nfs/dbraw/zinc/97/84/56/518978456.db2.gz LAFMBFRRYHAGSV-IBGZPJMESA-N -1 0 478.501 4.716 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)nc1C ZINC000006144036 518979278 /nfs/dbraw/zinc/97/92/78/518979278.db2.gz VTUSKBZXCYTRSY-IBGZPJMESA-N -1 0 478.501 4.716 50 30 JJEARM C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(OCC)c1O ZINC000009305539 519124900 /nfs/dbraw/zinc/12/49/00/519124900.db2.gz ODRSOOVQZRQNKD-CFPRZNBBSA-N -1 0 452.532 4.842 50 30 JJEARM C=CCc1ccccc1OCCn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000009424403 519145792 /nfs/dbraw/zinc/14/57/92/519145792.db2.gz PGZOOXYJTQXUQN-CJLVFECKSA-N -1 0 489.959 4.924 50 30 JJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009045044 520421539 /nfs/dbraw/zinc/42/15/39/520421539.db2.gz YYSFEMSJVJOOEC-LJQANCHMSA-N -1 0 496.541 4.711 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000012275744 520897641 /nfs/dbraw/zinc/89/76/41/520897641.db2.gz HTMIXNZIHNXADG-ULJHMMPZSA-N -1 0 458.316 4.902 50 30 JJEARM CCOC(=O)c1c(/N=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000012413822 521415801 /nfs/dbraw/zinc/41/58/01/521415801.db2.gz NDSMGPFKTRCNOG-AWQFTUOYSA-N -1 0 453.314 4.931 50 30 JJEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009805688 521463443 /nfs/dbraw/zinc/46/34/43/521463443.db2.gz QDPUNZYSGKEVRM-RISMDVGESA-N -1 0 484.618 4.876 50 30 JJEARM CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000012470066 521523562 /nfs/dbraw/zinc/52/35/62/521523562.db2.gz PJASSAOOXHRYBC-UVPKWBSNSA-N -1 0 468.362 4.688 50 30 JJEARM CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(C(=O)[O-])cc3)nn21 ZINC000009856598 521579025 /nfs/dbraw/zinc/57/90/25/521579025.db2.gz OLYISTZGSZHYFV-JOCHJYFZSA-N -1 0 476.558 4.689 50 30 JJEARM COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2c1CC[C@@H](C)C2 ZINC000009934831 521748062 /nfs/dbraw/zinc/74/80/62/521748062.db2.gz DCWNZRFHZMOUHA-GCYXGZDWSA-N -1 0 453.314 4.786 50 30 JJEARM COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2c1CC[C@H](C)C2 ZINC000009934832 521748865 /nfs/dbraw/zinc/74/88/65/521748865.db2.gz DCWNZRFHZMOUHA-BERGCFNWSA-N -1 0 453.314 4.786 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4Br)c3=O)n2)cc1 ZINC000012275729 523165061 /nfs/dbraw/zinc/16/50/61/523165061.db2.gz WSRHWHZMEXCGJO-MOHJPFBDSA-N -1 0 470.352 4.772 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009370655 523573496 /nfs/dbraw/zinc/57/34/96/523573496.db2.gz AHZLMEOTGUNMRO-SFHVURJKSA-N -1 0 456.285 4.575 50 30 JJEARM CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012523949 524035025 /nfs/dbraw/zinc/03/50/25/524035025.db2.gz OKOHSJXBFMWTTM-JLPGSUDCSA-N -1 0 477.542 4.890 50 30 JJEARM COc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000085944001 524532914 /nfs/dbraw/zinc/53/29/14/524532914.db2.gz OKVZBDZAXYXYOZ-NFFVHWSESA-N -1 0 498.524 4.946 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009070616 524890224 /nfs/dbraw/zinc/89/02/24/524890224.db2.gz PZFHIZFTYWAJNE-OAQYLSRUSA-N -1 0 476.510 4.998 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000009292808 525048970 /nfs/dbraw/zinc/04/89/70/525048970.db2.gz VFPILFNFYRFRGK-QHCPKHFHSA-N -1 0 456.454 4.938 50 30 JJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000009370788 525218814 /nfs/dbraw/zinc/21/88/14/525218814.db2.gz BAKDGDGXXOFOCM-JOCHJYFZSA-N -1 0 487.936 4.581 50 30 JJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c(OC)c1 ZINC000009086021 525386115 /nfs/dbraw/zinc/38/61/15/525386115.db2.gz GTQJLEHXHZTXMU-QFIPXVFZSA-N -1 0 487.936 4.581 50 30 JJEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009185695 525786099 /nfs/dbraw/zinc/78/60/99/525786099.db2.gz POCZDQDCZVLNRQ-LJQANCHMSA-N -1 0 469.291 4.537 50 30 JJEARM Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2oc1C(=O)N1CCCCC1 ZINC000065010671 525944070 /nfs/dbraw/zinc/94/40/70/525944070.db2.gz XMCQLCOITNPKPH-UHFFFAOYSA-N -1 0 451.548 4.657 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009302001 526252348 /nfs/dbraw/zinc/25/23/48/526252348.db2.gz ILXCJBARGDFOIC-LJQANCHMSA-N -1 0 461.455 4.889 50 30 JJEARM O=C([O-])c1cc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)ccc1Cl ZINC000002248523 526342367 /nfs/dbraw/zinc/34/23/67/526342367.db2.gz KRAZARVWMZRCBW-KIBLKLHPSA-N -1 0 453.907 4.831 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009449455 526353725 /nfs/dbraw/zinc/35/37/25/526353725.db2.gz MSCSBPIMAHXJBR-WYRIXSBYSA-N -1 0 467.934 4.606 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)s1 ZINC000009488456 526354559 /nfs/dbraw/zinc/35/45/59/526354559.db2.gz QZXWQDJUMKLMQD-NSPYISDASA-N -1 0 467.934 4.606 50 30 JJEARM N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C(F)(F)F)cc2s1 ZINC000003236403 526509084 /nfs/dbraw/zinc/50/90/84/526509084.db2.gz VAUFDFYZJFBPHE-MRXNPFEDSA-N -1 0 479.505 4.590 50 30 JJEARM N#Cc1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1)CCC2 ZINC000006146944 526530031 /nfs/dbraw/zinc/53/00/31/526530031.db2.gz DDVGFEMUPREBMC-UHFFFAOYSA-N -1 0 457.964 4.815 50 30 JJEARM NC(=NC(=O)c1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2ccccc2)c1=O ZINC000009311000 526804797 /nfs/dbraw/zinc/80/47/97/526804797.db2.gz GQECHCAABKZANM-UHFFFAOYSA-N -1 0 462.962 4.657 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000009435665 526823729 /nfs/dbraw/zinc/82/37/29/526823729.db2.gz QOFBUCDPCXXJCD-KRWDZBQOSA-N -1 0 465.512 4.799 50 30 JJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102705067 535829867 /nfs/dbraw/zinc/82/98/67/535829867.db2.gz LKWDXYLNLOIZKX-MRJHHRETSA-N -1 0 488.521 4.865 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102797450 536568392 /nfs/dbraw/zinc/56/83/92/536568392.db2.gz IIRVOBNAGRVXDB-GROYHEBESA-N -1 0 476.341 4.788 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102703223 536854602 /nfs/dbraw/zinc/85/46/02/536854602.db2.gz AXZOPSMOVRBYEH-MOBKVPTQSA-N -1 0 457.954 4.751 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)nc1C ZINC000000631427 553718277 /nfs/dbraw/zinc/71/82/77/553718277.db2.gz YIKRVWACIBSQSG-QGZVFWFLSA-N -1 0 486.908 4.814 50 30 JJEARM COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000000661951 553739876 /nfs/dbraw/zinc/73/98/76/553739876.db2.gz JZGZNGXDIPNECA-UHFFFAOYSA-N -1 0 473.525 4.673 50 30 JJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccco3)oc21 ZINC000001052668 553901899 /nfs/dbraw/zinc/90/18/99/553901899.db2.gz WBZXYKBWZYFIBA-SFHVURJKSA-N -1 0 450.472 4.891 50 30 JJEARM N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000002312918 554143987 /nfs/dbraw/zinc/14/39/87/554143987.db2.gz PGZPVPGKHRSIOG-UHFFFAOYSA-N -1 0 473.945 4.959 50 30 JJEARM CCCCN1C(=O)[C@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002417795 554196194 /nfs/dbraw/zinc/19/61/94/554196194.db2.gz GJDNYQMUKZLXAG-XMMPIXPASA-N -1 0 475.511 4.560 50 30 JJEARM O=C(Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccc(Br)cc1 ZINC000002739161 554320792 /nfs/dbraw/zinc/32/07/92/554320792.db2.gz LRQAHHCPCNMEKL-UHFFFAOYSA-N -1 0 483.347 4.829 50 30 JJEARM Cc1sc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)nc1-c1ccccc1 ZINC000002759585 554330866 /nfs/dbraw/zinc/33/08/66/554330866.db2.gz BBBRYZXRJZCNFL-UHFFFAOYSA-N -1 0 459.556 4.884 50 30 JJEARM Cn1nc(C(=O)[N-]c2c(F)c(F)c(Br)c(F)c2F)c(Cl)c1C(F)(F)F ZINC000002778106 554340808 /nfs/dbraw/zinc/34/08/08/554340808.db2.gz UGXDAODSDNUKBZ-UHFFFAOYSA-N -1 0 454.527 4.664 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000006473934 554543937 /nfs/dbraw/zinc/54/39/37/554543937.db2.gz OMHYGUHQMYVFJD-PIIWDFAUSA-N -1 0 467.525 4.847 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)nc1C ZINC000008779274 554676110 /nfs/dbraw/zinc/67/61/10/554676110.db2.gz FODZHTQTKJBYNG-IBGZPJMESA-N -1 0 496.491 4.855 50 30 JJEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000008846497 554745172 /nfs/dbraw/zinc/74/51/72/554745172.db2.gz ALNROWDJOAISOL-GOSISDBHSA-N -1 0 478.726 4.546 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008894832 554784201 /nfs/dbraw/zinc/78/42/01/554784201.db2.gz PRIJTLPRUBXILZ-OAQYLSRUSA-N -1 0 450.878 4.984 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@@H]2c2cccs2)nc1C ZINC000008984701 554848655 /nfs/dbraw/zinc/84/86/55/554848655.db2.gz JLNZYFYUTDNNJP-SFHVURJKSA-N -1 0 498.582 4.871 50 30 JJEARM COCCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000008986304 554849234 /nfs/dbraw/zinc/84/92/34/554849234.db2.gz PDOSZBDDSJXZRV-AUERHCTOSA-N -1 0 461.543 4.816 50 30 JJEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(Br)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000008996345 554856955 /nfs/dbraw/zinc/85/69/55/554856955.db2.gz UGIBYNHNYLUFAH-IBGZPJMESA-N -1 0 469.291 4.537 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000008996656 554857553 /nfs/dbraw/zinc/85/75/53/554857553.db2.gz JDUOIZYHEMJQQZ-SFHVURJKSA-N -1 0 498.944 4.683 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C ZINC000009123701 554914464 /nfs/dbraw/zinc/91/44/64/554914464.db2.gz VLPGLESQIKJAIB-LJQANCHMSA-N -1 0 480.517 4.859 50 30 JJEARM COc1ccccc1-n1c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 ZINC000009428477 555194211 /nfs/dbraw/zinc/19/42/11/555194211.db2.gz FTAHHVCGSMIFDP-UHFFFAOYSA-N -1 0 489.944 4.908 50 30 JJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 ZINC000009638534 555347255 /nfs/dbraw/zinc/34/72/55/555347255.db2.gz LZFZVELTBHYFLH-LJQANCHMSA-N -1 0 476.945 4.991 50 30 JJEARM O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1 ZINC000013194503 555369143 /nfs/dbraw/zinc/36/91/43/555369143.db2.gz NXHWMAMYJRYZTM-FQEVSTJZSA-N -1 0 498.354 4.921 50 30 JJEARM Cc1cc(C(=O)CSc2[n-]c(=O)cc(C(F)(F)F)c2C#N)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009670739 555388150 /nfs/dbraw/zinc/38/81/50/555388150.db2.gz WARZCTAFSVVUOM-UHFFFAOYSA-N -1 0 475.448 4.789 50 30 JJEARM Cc1ccc(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccccc2)cc1[N+](=O)[O-] ZINC000013601501 555530071 /nfs/dbraw/zinc/53/00/71/555530071.db2.gz JMRDQYFVXMPKQM-LHLOQNFPSA-N -1 0 462.535 4.876 50 30 JJEARM O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)cc2)C2=C1CCCC2=O ZINC000019913903 555539599 /nfs/dbraw/zinc/53/95/99/555539599.db2.gz KBCOSBNKAZWTAL-UHFFFAOYSA-N -1 0 457.526 4.764 50 30 JJEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 ZINC000013722140 555597773 /nfs/dbraw/zinc/59/77/73/555597773.db2.gz QMACMAMJTNLBJI-GOSISDBHSA-N -1 0 455.923 4.600 50 30 JJEARM COc1cccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000020083806 555631315 /nfs/dbraw/zinc/63/13/15/555631315.db2.gz AQXNVPBAXFWZKU-GQAFRRMJSA-N -1 0 455.466 4.576 50 30 JJEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000013896308 555643422 /nfs/dbraw/zinc/64/34/22/555643422.db2.gz LDNDEGJTQIJDKK-LGUFXXKBSA-N -1 0 467.938 4.831 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C ZINC000016944291 556182256 /nfs/dbraw/zinc/18/22/56/556182256.db2.gz FVOPKLRDHGJDOZ-SFHVURJKSA-N -1 0 466.490 4.550 50 30 JJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ncc[nH]1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018198896 556306183 /nfs/dbraw/zinc/30/61/83/556306183.db2.gz KYSNMWFLIUPIHS-FPTDNZKUSA-N -1 0 471.542 4.622 50 30 JJEARM C[C@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000028616617 556336863 /nfs/dbraw/zinc/33/68/63/556336863.db2.gz IQLKZTQJKFBJOW-NSHDSACASA-N -1 0 489.782 4.844 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000019787707 556369870 /nfs/dbraw/zinc/36/98/70/556369870.db2.gz GOLPBZUTFNQREN-HXUWFJFHSA-N -1 0 472.335 4.672 50 30 JJEARM Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682252 556470370 /nfs/dbraw/zinc/47/03/70/556470370.db2.gz KPKFRMVLRNJDQJ-GOSISDBHSA-N -1 0 464.934 4.518 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008469058 562939540 /nfs/dbraw/zinc/93/95/40/562939540.db2.gz HCTMUFYOHODCEF-NRFANRHFSA-N -1 0 460.442 4.529 50 30 JJEARM COc1ccccc1/N=C1/S/C(=C/C(=O)[O-])C(=O)N1CCc1c[nH]c2ccc(Cl)cc12 ZINC000071405534 569697219 /nfs/dbraw/zinc/69/72/19/569697219.db2.gz FONNKSVNBNOMFG-WWWHKXPLSA-N -1 0 455.923 4.604 50 30 JJEARM O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2nc(-c3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000035818076 569712548 /nfs/dbraw/zinc/71/25/48/569712548.db2.gz SUATZXSKSRPOQR-UHFFFAOYSA-N -1 0 485.359 4.812 50 30 JJEARM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095276455 569722241 /nfs/dbraw/zinc/72/22/41/569722241.db2.gz SDWMPOVOPFFPCL-QHCPKHFHSA-N -1 0 462.502 4.648 50 30 JJEARM C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114824 569733798 /nfs/dbraw/zinc/73/37/98/569733798.db2.gz KLNTXPZBUGKKNI-KRWDZBQOSA-N -1 0 486.476 4.973 50 30 biogenic JJEARM CCCCCCCCNC(=O)c1c([O-])c2cc(Br)cc(Br)c2[nH]c1=O ZINC000097956734 569747797 /nfs/dbraw/zinc/74/77/97/569747797.db2.gz PRXOBLTXZXZXOJ-UHFFFAOYSA-N -1 0 474.193 4.849 50 30 JJEARM O=c1c(N=Nc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000098087442 569750719 /nfs/dbraw/zinc/75/07/19/569750719.db2.gz AQNQQUPSAGPDAL-QYQHSDTDSA-N -1 0 468.498 4.937 50 30 JJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1Br ZINC000100005745 569751150 /nfs/dbraw/zinc/75/11/50/569751150.db2.gz GSDDWSXZBXZBNE-NJNXFGOHSA-N -1 0 478.306 4.885 50 30 JJEARM CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100309209 569757180 /nfs/dbraw/zinc/75/71/80/569757180.db2.gz AXYSZBJGWPJPLR-LVVZJAEZSA-N -1 0 461.337 4.780 50 30 JJEARM O=c1c(C=[NH+][N-]c2nc3ccccc3s2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100405664 569759329 /nfs/dbraw/zinc/75/93/29/569759329.db2.gz XNGGGUSMIXCGOX-NUGSKGIGSA-N -1 0 460.466 4.850 50 30 JJEARM O=c1[nH]c([O-])c(C=Nc2nc(-c3ccccc3)sc2-c2ccccc2)c(=O)n1-c1ccccc1 ZINC000100856082 569772558 /nfs/dbraw/zinc/77/25/58/569772558.db2.gz RMCHPEWUZIGISX-JVWAILMASA-N -1 0 466.522 4.773 50 30 JJEARM CC(=O)Nc1ccc(/N=C/c2ccc(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)o2)cc1 ZINC000101498145 569800847 /nfs/dbraw/zinc/80/08/47/569800847.db2.gz VDAMBMILFITQNN-ZVHZXABRSA-N -1 0 466.544 4.913 50 30 JJEARM CC/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)N1CC ZINC000101618746 569801752 /nfs/dbraw/zinc/80/17/52/569801752.db2.gz UTXHFRZRQNEYJG-MDIFQPDJSA-N -1 0 454.548 4.675 50 30 JJEARM CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1ccc(F)cc1 ZINC000101730154 569803461 /nfs/dbraw/zinc/80/34/61/569803461.db2.gz SZEKGBLDBRIBPV-MDRWVBAWSA-N -1 0 479.327 4.676 50 30 JJEARM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccc(F)cc1 ZINC000101730086 569803494 /nfs/dbraw/zinc/80/34/94/569803494.db2.gz VQTHWKMMKAGKQH-MDRWVBAWSA-N -1 0 479.327 4.676 50 30 JJEARM CN1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3[O-])sc2C1 ZINC000102411702 569812872 /nfs/dbraw/zinc/81/28/72/569812872.db2.gz OAGWBPQHGLORGP-IFRROFPPSA-N -1 0 455.175 4.589 50 30 JJEARM Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1 ZINC000102863154 569825222 /nfs/dbraw/zinc/82/52/22/569825222.db2.gz DWFDEZFISNNQOH-SGNDLWITSA-N -1 0 469.566 4.858 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102933487 569829208 /nfs/dbraw/zinc/82/92/08/569829208.db2.gz IUSSQSBXCJASLP-MRJHHRETSA-N -1 0 492.509 4.541 50 30 JJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104133276 569841816 /nfs/dbraw/zinc/84/18/16/569841816.db2.gz AILSCNGZGACCNH-JBCNATCCSA-N -1 0 464.861 4.883 50 30 JJEARM O=C(Oc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1)c1ccc(Br)cc1 ZINC000252595855 570084521 /nfs/dbraw/zinc/08/45/21/570084521.db2.gz CEJYQLXGCXZUKP-UHFFFAOYSA-N -1 0 487.317 4.934 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc([N+](=O)[O-])ccc1C ZINC000252621142 570087282 /nfs/dbraw/zinc/08/72/82/570087282.db2.gz MTTFKFVNAVIHKH-UHFFFAOYSA-N -1 0 499.350 4.980 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000252629596 570089175 /nfs/dbraw/zinc/08/91/75/570089175.db2.gz UJTGKNJGFUSNNI-FVTLRJDPSA-N -1 0 491.352 4.946 50 30 JJEARM CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252640636 570090405 /nfs/dbraw/zinc/09/04/05/570090405.db2.gz YWAPORSTUOKRAH-NRNHFWIGSA-N -1 0 490.965 4.835 50 30 JJEARM CCOC(=O)C1=NO[C@@]2(C(C)=N[O-])[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253531768 570103080 /nfs/dbraw/zinc/10/30/80/570103080.db2.gz NBGKJKDAKQLFLW-UNKYUNCFSA-N -1 0 486.609 4.645 50 30 JJEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533666 570103397 /nfs/dbraw/zinc/10/33/97/570103397.db2.gz PGVFNGOKIOIAPY-RXEKADTJSA-N -1 0 484.637 4.603 50 30 JJEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2cccc(Cl)c2Cl)c1=O ZINC000003252147 194252287 /nfs/dbraw/zinc/25/22/87/194252287.db2.gz ANFGCDHJXVLHQO-UHFFFAOYSA-N -1 0 464.102 4.715 50 30 JJEARM CCc1ccc(NC(=S)Nc2cc(C(=O)[O-])ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000004650757 194393585 /nfs/dbraw/zinc/39/35/85/194393585.db2.gz HNMWFJYMOZJDLF-QUCCMNQESA-N -1 0 488.613 4.762 50 30 JJEARM O=C([O-])[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000059222215 195395165 /nfs/dbraw/zinc/39/51/65/195395165.db2.gz OIVQVBDAMYDDEM-VVJJHMBFSA-N -1 0 496.069 4.944 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102482932 130136462 /nfs/dbraw/zinc/13/64/62/130136462.db2.gz MISGFCNWVLDVBY-JBCNATCCSA-N -1 0 494.500 4.980 50 30 JJEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102486021 130140318 /nfs/dbraw/zinc/14/03/18/130140318.db2.gz BGBFVLRXMYQOIG-YDJIHCHBSA-N -1 0 464.474 4.972 50 30 JJEARM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102496861 130151095 /nfs/dbraw/zinc/15/10/95/130151095.db2.gz QIUFHWOAEUGKSX-HOGKFDNTSA-N -1 0 466.490 4.698 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000102506311 130160893 /nfs/dbraw/zinc/16/08/93/130160893.db2.gz PDBXOLHRRRQEJO-NHFXJNLRSA-N -1 0 494.500 4.980 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102513633 130167366 /nfs/dbraw/zinc/16/73/66/130167366.db2.gz AOPISQIKKWYDPQ-WOOAAIBNSA-N -1 0 453.292 4.680 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102515382 130168652 /nfs/dbraw/zinc/16/86/52/130168652.db2.gz BHRLBKLQNPBARD-SELCWUDQSA-N -1 0 469.906 4.948 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102525846 130178417 /nfs/dbraw/zinc/17/84/17/130178417.db2.gz VILDULPFZJZFPV-JBCNATCCSA-N -1 0 487.493 4.839 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000102548786 130202387 /nfs/dbraw/zinc/20/23/87/130202387.db2.gz DZNPUKJPEHFXGG-LFVOPCPISA-N -1 0 491.550 4.755 50 30 JJEARM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102624353 130226718 /nfs/dbraw/zinc/22/67/18/130226718.db2.gz ATZSHGPDCZUAIC-HOGKFDNTSA-N -1 0 492.553 4.720 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102690932 130238316 /nfs/dbraw/zinc/23/83/16/130238316.db2.gz RBQIFDYGMCWPEM-MRJHHRETSA-N -1 0 464.543 4.955 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OCC)cc2)nc1C ZINC000102691851 130239021 /nfs/dbraw/zinc/23/90/21/130239021.db2.gz YXRPVXFQJMGDMR-GHNGSUTGSA-N -1 0 498.582 4.715 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102799857 130309105 /nfs/dbraw/zinc/30/91/05/130309105.db2.gz DGCCWCWGRQOFAV-IBOXJLQUSA-N -1 0 472.906 4.501 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102804667 130312396 /nfs/dbraw/zinc/31/23/96/130312396.db2.gz KPMMADOYNQAGBA-SELCWUDQSA-N -1 0 455.923 4.525 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102860875 130331886 /nfs/dbraw/zinc/33/18/86/130331886.db2.gz VPKWHWVYWBIRJD-NHFXJNLRSA-N -1 0 492.509 4.541 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102863632 130335267 /nfs/dbraw/zinc/33/52/67/130335267.db2.gz WJHDQOVWVZZYQZ-WOOAAIBNSA-N -1 0 493.522 4.901 50 30 JJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102881046 130357587 /nfs/dbraw/zinc/35/75/87/130357587.db2.gz WDRHUHINYYSURS-WOOAAIBNSA-N -1 0 461.455 4.732 50 30 JJEARM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OCC ZINC000015768663 519014018 /nfs/dbraw/zinc/01/40/18/519014018.db2.gz WFDBAEBPQYJJNB-XNTDXEJSSA-N -1 0 486.908 4.827 50 30 JJEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000009679269 519451219 /nfs/dbraw/zinc/45/12/19/519451219.db2.gz ITXYHRHFKYGKLJ-QOMWVZHYSA-N -1 0 466.954 4.637 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379886 519720634 /nfs/dbraw/zinc/72/06/34/519720634.db2.gz MDUHESIWWKDLIB-QFIPXVFZSA-N -1 0 491.887 4.990 50 30 JJEARM CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)NCCCCCC(=O)[O-])cc1 ZINC000012436878 519761994 /nfs/dbraw/zinc/76/19/94/519761994.db2.gz LIZWOUKSDZUNFE-QJOMJCCJSA-N -1 0 452.551 4.828 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 ZINC000009460985 520330110 /nfs/dbraw/zinc/33/01/10/520330110.db2.gz LVDWKKWUDQYPBY-IBGZPJMESA-N -1 0 496.541 4.793 50 30 JJEARM CCOc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc(I)c1OCC ZINC000009234554 520641362 /nfs/dbraw/zinc/64/13/62/520641362.db2.gz FBWZNDPBDBULEI-UFFVCSGVSA-N -1 0 488.709 4.886 50 30 JJEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009185717 520775231 /nfs/dbraw/zinc/77/52/31/520775231.db2.gz JJXCEXHIAGQQQZ-HXUWFJFHSA-N -1 0 454.866 4.524 50 30 JJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000016805340 520862602 /nfs/dbraw/zinc/86/26/02/520862602.db2.gz DKOUKPOHVFHLPC-HXUWFJFHSA-N -1 0 465.531 4.514 50 30 JJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000016736978 520897382 /nfs/dbraw/zinc/89/73/82/520897382.db2.gz YWPQELLXQXIULQ-IBGZPJMESA-N -1 0 496.541 4.793 50 30 JJEARM CCOC(=O)[C@]([N-]c1ccccc1C(F)(F)F)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103251 521173843 /nfs/dbraw/zinc/17/38/43/521173843.db2.gz RYZWQFIBLCAFJI-KRWDZBQOSA-N -1 0 452.326 4.508 50 30 JJEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000009850259 521520122 /nfs/dbraw/zinc/52/01/22/521520122.db2.gz FIXWZVSFEMXXCI-GFDWPABASA-N -1 0 466.346 4.672 50 30 JJEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009215914 521523416 /nfs/dbraw/zinc/52/34/16/521523416.db2.gz KKJBHEDIGYJOLB-DEZIIBQTSA-N -1 0 497.907 4.533 50 30 JJEARM CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009851454 521528603 /nfs/dbraw/zinc/52/86/03/521528603.db2.gz OXMOUMZNESLHBN-UVPKWBSNSA-N -1 0 452.363 4.988 50 30 JJEARM CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009850072 521529432 /nfs/dbraw/zinc/52/94/32/521529432.db2.gz BRXZCSNRJXCDTC-UVPKWBSNSA-N -1 0 468.362 4.688 50 30 JJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009186824 522172229 /nfs/dbraw/zinc/17/22/29/522172229.db2.gz MTHNDZPFLWIJIU-IBGZPJMESA-N -1 0 478.457 4.598 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000009334530 522422348 /nfs/dbraw/zinc/42/23/48/522422348.db2.gz XHTLOGDTYWYGQB-OAHLLOKOSA-N -1 0 474.947 4.736 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1 ZINC000013573919 523168414 /nfs/dbraw/zinc/16/84/14/523168414.db2.gz ULQJSYLUCQDAAJ-WEMUOSSPSA-N -1 0 498.524 4.946 50 30 JJEARM COc1ccc(C(=O)/C=C\c2cn(CCC(=O)[O-])nc2-c2ccc(Br)cc2)cc1 ZINC000012377787 523544296 /nfs/dbraw/zinc/54/42/96/523544296.db2.gz SLMQYOGCYLCUSR-WDZFZDKYSA-N -1 0 455.308 4.692 50 30 JJEARM 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DBQPLZZVZIOYBC-BVYAJCBJSA-N -1 0 485.492 4.585 50 30 biogenic JJEARM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019955435 555570550 /nfs/dbraw/zinc/57/05/50/555570550.db2.gz SPWCTWTYWHZQPI-RCDICMHDSA-N -1 0 498.557 4.684 50 30 JJEARM O=C([O-])c1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196379 556303009 /nfs/dbraw/zinc/30/30/09/556303009.db2.gz RQRQKDDUQCRBHC-JTSKRJEESA-N -1 0 483.549 4.884 50 30 JJEARM O=C([O-])c1ccccc1[C@@H]1c2c(=O)n(-c3ccccc3)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196377 556303033 /nfs/dbraw/zinc/30/30/33/556303033.db2.gz IPSCYKABELUBNQ-NYHFZMIOSA-N -1 0 483.549 4.884 50 30 JJEARM COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000028616607 556336504 /nfs/dbraw/zinc/33/65/04/556336504.db2.gz KKNYGDAPDRFEST-LLVKDONJSA-N -1 0 475.357 4.743 50 30 JJEARM C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000028616615 556336920 /nfs/dbraw/zinc/33/69/20/556336920.db2.gz IQLKZTQJKFBJOW-LLVKDONJSA-N -1 0 489.782 4.844 50 30 JJEARM O=C([O-])c1ccccc1C1=C2C=CC(=O)C(Br)=C2O[C@@H]2C(Br)C(=O)C=C[C@@H]12 ZINC000019801382 556378271 /nfs/dbraw/zinc/37/82/71/556378271.db2.gz IOVKTWVYZPLVNZ-VOJFVSQTSA-N -1 0 492.119 4.633 50 30 JJEARM COc1cc(Cl)c(C)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000031773910 556403919 /nfs/dbraw/zinc/40/39/19/556403919.db2.gz MSHIZVLEYOHYIZ-UHFFFAOYSA-N -1 0 475.357 4.663 50 30 JJEARM CCOc1ccc(NS(=O)(=O)c2cccc(C([O-])=C(C#N)c3nc4ccccc4s3)c2)cc1 ZINC000032682245 556470465 /nfs/dbraw/zinc/47/04/65/556470465.db2.gz DOHLYYVRVADXBU-FQEVSTJZSA-N -1 0 477.567 4.986 50 30 JJEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1C#N ZINC000032950556 556566097 /nfs/dbraw/zinc/56/60/97/556566097.db2.gz PTWCJUMKYFKAIC-UHFFFAOYSA-N -1 0 486.475 4.557 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC ZINC000008384140 569589227 /nfs/dbraw/zinc/58/92/27/569589227.db2.gz KYKFXZNIDPOELB-FQEVSTJZSA-N -1 0 483.521 4.566 50 30 JJEARM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccccc1 ZINC000008451866 569590962 /nfs/dbraw/zinc/59/09/62/569590962.db2.gz OLYGUZXRCVMASZ-SYFXMVHNSA-N -1 0 461.337 4.536 50 30 JJEARM Cc1c(Br)c2ccccc2n1CC(=O)[N-]S(=O)(=O)c1ccc(F)c2ncccc12 ZINC000062640134 569613975 /nfs/dbraw/zinc/61/39/75/569613975.db2.gz XQQBVYSFAOAZEI-UHFFFAOYSA-N -1 0 476.327 4.745 50 30 JJEARM COc1ccc(NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000095537672 569726042 /nfs/dbraw/zinc/72/60/42/569726042.db2.gz YUJTUOSUPUZNCM-UHFFFAOYSA-N -1 0 466.222 4.785 50 30 JJEARM CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2CC)cc1 ZINC000097464909 569745032 /nfs/dbraw/zinc/74/50/32/569745032.db2.gz RAICZHOQLONACY-UNUVPQTFSA-N -1 0 490.965 4.835 50 30 JJEARM Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000100200262 569755155 /nfs/dbraw/zinc/75/51/55/569755155.db2.gz KVOFPIGQAABVDO-NFCNUSAFSA-N -1 0 490.566 4.821 50 30 JJEARM COc1ccc(Oc2ccc(NC=C3C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000100200120 569755161 /nfs/dbraw/zinc/75/51/61/569755161.db2.gz ZXSMMYSYMNQZDZ-WGLQLPMYSA-N -1 0 459.527 4.562 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100507639 569763238 /nfs/dbraw/zinc/76/32/38/569763238.db2.gz MSYYLNPTSAGVNO-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000100527817 569763851 /nfs/dbraw/zinc/76/38/51/569763851.db2.gz GYMXKXNKKUHUQZ-YZSQISJMSA-N -1 0 474.424 4.928 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000101069937 569781077 /nfs/dbraw/zinc/78/10/77/569781077.db2.gz OHPSVSXAAPIODG-NHFXJNLRSA-N -1 0 478.298 4.774 50 30 JJEARM C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)[O-] ZINC000037018971 569781211 /nfs/dbraw/zinc/78/12/11/569781211.db2.gz RZIAHXLZDAAWFL-LANAQNJFSA-N -1 0 483.615 4.833 50 30 JJEARM Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1ccccc1 ZINC000102863146 569825218 /nfs/dbraw/zinc/82/52/18/569825218.db2.gz DWFDEZFISNNQOH-HJOGWXRNSA-N -1 0 469.566 4.858 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102874059 569826205 /nfs/dbraw/zinc/82/62/05/569826205.db2.gz VBBOQUIMRPIHDG-IUKMQXEJSA-N -1 0 473.525 4.864 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102875669 569826384 /nfs/dbraw/zinc/82/63/84/569826384.db2.gz MGRKUQMZIJNQIN-HVESIFNPSA-N -1 0 486.908 4.657 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000102929670 569827918 /nfs/dbraw/zinc/82/79/18/569827918.db2.gz JESMBRDUQTVVLA-UYTDBDHRSA-N -1 0 490.766 4.889 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102930574 569827966 /nfs/dbraw/zinc/82/79/66/569827966.db2.gz NRHNVYYPXPHING-IBOXJLQUSA-N -1 0 472.906 4.501 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102930320 569827980 /nfs/dbraw/zinc/82/79/80/569827980.db2.gz SRIOKXBTYSHAEI-HVESIFNPSA-N -1 0 471.332 4.541 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931658 569828441 /nfs/dbraw/zinc/82/84/41/569828441.db2.gz TXNSAHONBXXIOV-NHFXJNLRSA-N -1 0 479.514 4.693 50 30 JJEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c(C#N)c1C ZINC000103864690 569838552 /nfs/dbraw/zinc/83/85/52/569838552.db2.gz UWEIXJRPQZTWPD-YBEGLDIGSA-N -1 0 473.352 4.586 50 30 JJEARM CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccc(C(=O)[O-])cc2)C1 ZINC000044858764 569839468 /nfs/dbraw/zinc/83/94/68/569839468.db2.gz KKUPFWMVUIOZTC-JOCHJYFZSA-N -1 0 474.492 4.631 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000104185539 569842548 /nfs/dbraw/zinc/84/25/48/569842548.db2.gz OXNFXRGTTHUXAP-UYTDBDHRSA-N -1 0 459.296 4.671 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000104244439 569844060 /nfs/dbraw/zinc/84/40/60/569844060.db2.gz WAWQNWPWRRRMCJ-UYTDBDHRSA-N -1 0 459.296 4.671 50 30 JJEARM COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217754406 569881419 /nfs/dbraw/zinc/88/14/19/569881419.db2.gz FSAKSEJTIHMVLA-HSZRJFAPSA-N -1 0 456.494 4.846 50 30 JJEARM O=C([O-])c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(F)c(F)c(F)c2)C4=O)cc1 ZINC000252501691 570082397 /nfs/dbraw/zinc/08/23/97/570082397.db2.gz UHWLNHFJZUQQLV-VRKJEAOJSA-N -1 0 466.367 4.859 50 30 JJEARM COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000252628245 570088802 /nfs/dbraw/zinc/08/88/02/570088802.db2.gz SLOXYCFIBLYCLA-QVGKBEGQSA-N -1 0 478.526 4.944 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000252636715 570089958 /nfs/dbraw/zinc/08/99/58/570089958.db2.gz XLIHRMVLUSMWFB-UHFFFAOYSA-N -1 0 454.899 4.871 50 30 JJEARM CC(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1 ZINC000102919871 535373239 /nfs/dbraw/zinc/37/32/39/535373239.db2.gz BAZLLNXOZSOENO-NFFVHWSESA-N -1 0 474.538 4.879 50 30 JJEARM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000002876104 194167160 /nfs/dbraw/zinc/16/71/60/194167160.db2.gz ZMJGQOQHXKGDQS-UHFFFAOYSA-N -1 0 498.004 4.926 50 30 JJEARM C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4cccc([N+](=O)[O-])c4)c3)sc2C1 ZINC000003621143 194342024 /nfs/dbraw/zinc/34/20/24/194342024.db2.gz ZALBVFCZWMGWPC-AWEZNQCLSA-N -1 0 496.570 4.706 50 30 JJEARM O=C([O-])c1cccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 ZINC000008687351 194477502 /nfs/dbraw/zinc/47/75/02/194477502.db2.gz AXIUWEFVSZJIOG-HNNXBMFYSA-N -1 0 476.769 4.705 50 30 JJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 ZINC000009638527 194842018 /nfs/dbraw/zinc/84/20/18/194842018.db2.gz LZFZVELTBHYFLH-IBGZPJMESA-N -1 0 476.945 4.991 50 30 JJEARM COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000012654271 195077715 /nfs/dbraw/zinc/07/77/15/195077715.db2.gz WPIXDULFEQZPCV-UHFFFAOYSA-N -1 0 481.589 4.864 50 30 biogenic JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102520426 130172961 /nfs/dbraw/zinc/17/29/61/130172961.db2.gz IRVIYYCRWHHXDF-NHFXJNLRSA-N -1 0 490.325 4.655 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102528676 130181424 /nfs/dbraw/zinc/18/14/24/130181424.db2.gz ODJUTICZXYCOTC-NHFXJNLRSA-N -1 0 480.473 4.672 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccco2)o1 ZINC000102549506 130202795 /nfs/dbraw/zinc/20/27/95/130202795.db2.gz FUDSIWBPXKKGDM-GHNGSUTGSA-N -1 0 479.539 4.951 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102700935 130246414 /nfs/dbraw/zinc/24/64/14/130246414.db2.gz YDORTWVROOOHCV-SBXHHDGASA-N -1 0 470.481 4.780 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102719601 130265664 /nfs/dbraw/zinc/26/56/64/130265664.db2.gz FYONEWUVFPKVFK-IBOXJLQUSA-N -1 0 488.974 4.969 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102723413 130268552 /nfs/dbraw/zinc/26/85/52/130268552.db2.gz MBLFEGGMEYSMNQ-LFVOPCPISA-N -1 0 480.542 4.889 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccs2)nc1C ZINC000102798766 130307573 /nfs/dbraw/zinc/30/75/73/130307573.db2.gz XHNCVHXSKFLRPB-GROYHEBESA-N -1 0 468.556 4.624 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102801442 130310715 /nfs/dbraw/zinc/31/07/15/130310715.db2.gz UTUVGPLTVWZELG-GHNGSUTGSA-N -1 0 485.359 4.931 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102801444 130310787 /nfs/dbraw/zinc/31/07/87/130310787.db2.gz UTUVGPLTVWZELG-SELCWUDQSA-N -1 0 485.359 4.931 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102860157 130330549 /nfs/dbraw/zinc/33/05/49/130330549.db2.gz VLKWEBXSBIYZRH-JBCNATCCSA-N -1 0 494.500 4.980 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000102878018 130351805 /nfs/dbraw/zinc/35/18/05/130351805.db2.gz KVDVWMFSYAVAIZ-YDJIHCHBSA-N -1 0 490.325 4.655 50 30 JJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccco2)C1=C([O-])c1ccco1 ZINC000102886082 130366898 /nfs/dbraw/zinc/36/68/98/130366898.db2.gz NBBZVQGQFCJBHI-GROYHEBESA-N -1 0 483.502 4.782 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2cccnc2)s1 ZINC000102890040 130371182 /nfs/dbraw/zinc/37/11/82/130371182.db2.gz IYUYHHOHKQKFQM-AYWGPLOBSA-N -1 0 498.564 4.755 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102891371 130372779 /nfs/dbraw/zinc/37/27/79/130372779.db2.gz 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4.781 50 30 JJEARM C=CCc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccccc1 ZINC000009233758 519123713 /nfs/dbraw/zinc/12/37/13/519123713.db2.gz QEDKTXHTVSRSJJ-DEDYPNTBSA-N -1 0 469.584 4.679 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009273023 519720909 /nfs/dbraw/zinc/72/09/09/519720909.db2.gz RRSAQFPEUULGND-JOCHJYFZSA-N -1 0 491.887 4.990 50 30 JJEARM CC/N=C1/S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)N1CC ZINC000033294106 520205115 /nfs/dbraw/zinc/20/51/15/520205115.db2.gz UTXHFRZRQNEYJG-JEBQXDLDSA-N -1 0 454.548 4.675 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1 ZINC000009041861 520331899 /nfs/dbraw/zinc/33/18/99/520331899.db2.gz YTWWDEJLPDNVOA-GOSISDBHSA-N -1 0 498.582 4.871 50 30 JJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000016805341 520862646 /nfs/dbraw/zinc/86/26/46/520862646.db2.gz DKOUKPOHVFHLPC-FQEVSTJZSA-N -1 0 465.531 4.514 50 30 JJEARM CCOC(=O)[C@]([N-]c1ccccc1C(F)(F)F)(NC(=O)c1cccc(F)c1)C(F)(F)F ZINC000003103123 521172878 /nfs/dbraw/zinc/17/28/78/521172878.db2.gz XDRCSVWLKPJLLY-KRWDZBQOSA-N -1 0 452.326 4.508 50 30 JJEARM CCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016741834 521237141 /nfs/dbraw/zinc/23/71/41/521237141.db2.gz NHCKDMBHIJGZGL-HXUWFJFHSA-N -1 0 461.499 4.774 50 30 JJEARM CCN1C(=O)C[C@@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000012470059 521520328 /nfs/dbraw/zinc/52/03/28/521520328.db2.gz PJASSAOOXHRYBC-GFDWPABASA-N -1 0 468.362 4.688 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccc(C)o2)nc1C ZINC000016737457 521610386 /nfs/dbraw/zinc/61/03/86/521610386.db2.gz PZWOUUYGKKVJFW-LJQANCHMSA-N -1 0 480.542 4.929 50 30 JJEARM COc1cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Cl)c1OCC(C)C ZINC000009254084 521933919 /nfs/dbraw/zinc/93/39/19/521933919.db2.gz VBBIIACUKGNUHR-SQRWCISFSA-N -1 0 462.955 4.581 50 30 JJEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006393565 522245665 /nfs/dbraw/zinc/24/56/65/522245665.db2.gz NKPADNLMEMBMOO-JOCHJYFZSA-N -1 0 470.953 4.629 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C ZINC000009302088 522424010 /nfs/dbraw/zinc/42/40/10/522424010.db2.gz WQYLSTSZJDQBMX-SFHVURJKSA-N -1 0 498.944 4.683 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 ZINC000009308829 522917343 /nfs/dbraw/zinc/91/73/43/522917343.db2.gz KZUHMPKTRIJVOO-XMMPIXPASA-N -1 0 486.480 4.947 50 30 JJEARM COc1ccc(-c2cc(C(=O)OCC([O-])=C(C#N)c3nc(C)cs3)c3ccccc3n2)cc1 ZINC000009244726 523103411 /nfs/dbraw/zinc/10/34/11/523103411.db2.gz MOTBFEMERDPONQ-FQEVSTJZSA-N -1 0 457.511 4.709 50 30 JJEARM COc1ccc(C(=O)/C=C/c2cn(CCC(=O)[O-])nc2-c2cccc(Br)c2)cc1 ZINC000009403203 523542222 /nfs/dbraw/zinc/54/22/22/523542222.db2.gz KXSLNZUJWMNGTJ-JXMROGBWSA-N -1 0 455.308 4.692 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009370654 523573224 /nfs/dbraw/zinc/57/32/24/523573224.db2.gz AHZLMEOTGUNMRO-GOSISDBHSA-N -1 0 456.285 4.575 50 30 JJEARM COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1 ZINC000009851061 524020414 /nfs/dbraw/zinc/02/04/14/524020414.db2.gz YMHXQTWTYIBEBZ-UGSMRDLSSA-N -1 0 489.553 4.554 50 30 JJEARM COc1cccc2cc(C3N=NC(=S)N3N=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)oc21 ZINC000009260821 524258295 /nfs/dbraw/zinc/25/82/95/524258295.db2.gz HKBNDNXAMUOBTM-WYMPLXKRSA-N -1 0 460.471 4.829 50 30 JJEARM Cc1cccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCC(C)CC3)[nH]2)c1C ZINC000036026057 524699711 /nfs/dbraw/zinc/69/97/11/524699711.db2.gz PGKZKLQOUCPRMJ-AFUMVMLFSA-N -1 0 476.541 4.528 50 30 JJEARM Cc1cc([O-])c(CN2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000041585245 525315748 /nfs/dbraw/zinc/31/57/48/525315748.db2.gz NLABYKRLQXLEFL-QRVIBDJDSA-N -1 0 461.949 4.687 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000009233132 525391742 /nfs/dbraw/zinc/39/17/42/525391742.db2.gz HEKDYYLJJIBFNZ-FQEVSTJZSA-N -1 0 480.473 4.829 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009124474 525518910 /nfs/dbraw/zinc/51/89/10/525518910.db2.gz QCEFUUISJZKOEB-CWTRNNRKSA-N -1 0 452.919 4.903 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009044708 525668917 /nfs/dbraw/zinc/66/89/17/525668917.db2.gz POJHVZZGFNNACK-LJQANCHMSA-N -1 0 477.454 4.589 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000009339538 525668982 /nfs/dbraw/zinc/66/89/82/525668982.db2.gz DYFIKIWRYWYEKT-FQEVSTJZSA-N -1 0 462.483 4.689 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1 ZINC000009237305 525669404 /nfs/dbraw/zinc/66/94/04/525669404.db2.gz FYJQGHIIVLERDJ-IBGZPJMESA-N -1 0 450.447 4.820 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000009271129 525670665 /nfs/dbraw/zinc/67/06/65/525670665.db2.gz JQTMZUIGTNKOMZ-IBGZPJMESA-N -1 0 450.447 4.820 50 30 JJEARM C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)[O-] ZINC000013880961 525917728 /nfs/dbraw/zinc/91/77/28/525917728.db2.gz ZOTWCBXSOMULFN-NUEDXCKTSA-N -1 0 481.755 4.846 50 30 JJEARM Cc1ccc(C(=O)C(=CNc2cc(Cl)ccc2C(=O)[O-])c2nnnn2-c2ccc(C)cc2)cc1 ZINC000033587468 526013701 /nfs/dbraw/zinc/01/37/01/526013701.db2.gz CWXCXRXQUKAIBI-STZFKDTASA-N -1 0 473.920 4.967 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccnc2)o1 ZINC000009244032 526032013 /nfs/dbraw/zinc/03/20/13/526032013.db2.gz KMDIHWRPVHINCA-LJQANCHMSA-N -1 0 490.566 4.910 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009067837 526272253 /nfs/dbraw/zinc/27/22/53/526272253.db2.gz VJOGIKYJKRUROU-MRXNPFEDSA-N -1 0 486.303 4.597 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccncc3)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000009969644 526353461 /nfs/dbraw/zinc/35/34/61/526353461.db2.gz RQPVLPNOHHCHLZ-JOCHJYFZSA-N -1 0 484.537 4.603 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@H]2c2cccnc2)s1 ZINC000009243209 526353633 /nfs/dbraw/zinc/35/36/33/526353633.db2.gz XMFWIQTXTXNLIW-HSZRJFAPSA-N -1 0 498.564 4.912 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000009704318 526376423 /nfs/dbraw/zinc/37/64/23/526376423.db2.gz XMVXSHHHHLEJMB-UBUZMBAGSA-N -1 0 477.517 4.684 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000009763646 526377254 /nfs/dbraw/zinc/37/72/54/526377254.db2.gz HLFUNJBSMBLKST-YXKKDJNZSA-N -1 0 483.546 4.746 50 30 JJEARM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000015018433 527040301 /nfs/dbraw/zinc/04/03/01/527040301.db2.gz SVWIVMLKQLPROK-MLPAPPSSSA-N -1 0 454.689 4.608 50 30 JJEARM O=C(Cn1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c2ccccc21)Nc1ccccc1 ZINC000009293325 527363775 /nfs/dbraw/zinc/36/37/75/527363775.db2.gz ZCJLPTWUBLBAAT-MZJWZYIUSA-N -1 0 460.501 4.546 50 30 JJEARM Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000078564596 527519512 /nfs/dbraw/zinc/51/95/12/527519512.db2.gz KOFCHNOQQACGDL-UHFFFAOYSA-N -1 0 462.369 4.562 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009425271 527571653 /nfs/dbraw/zinc/57/16/53/527571653.db2.gz RWQGMRKFRYWTLL-GDJIYFAZSA-N -1 0 485.515 4.986 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000022146025 527579088 /nfs/dbraw/zinc/57/90/88/527579088.db2.gz TVFVBRDLYZIMTD-WIJYMUHASA-N -1 0 453.922 4.963 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000009019998 527579272 /nfs/dbraw/zinc/57/92/72/527579272.db2.gz OEUZWZNYZHIPQL-HXUWFJFHSA-N -1 0 490.325 4.812 50 30 JJEARM 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COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccco3)sc2c1 ZINC000001451981 553974178 /nfs/dbraw/zinc/97/41/78/553974178.db2.gz BWBQKRLGLWFPBD-OAQYLSRUSA-N -1 0 476.510 4.998 50 30 JJEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)[O-])cc1)Nc1ccc(Br)cc1-2 ZINC000002113687 554051948 /nfs/dbraw/zinc/05/19/48/554051948.db2.gz HNNQUKACJOHZTD-KRWDZBQOSA-N -1 0 471.336 4.781 50 30 JJEARM C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)[O-])C2=C1C(=O)CC(C)(C)C2 ZINC000002115508 554053169 /nfs/dbraw/zinc/05/31/69/554053169.db2.gz YBSXWSVMYSNREW-UHFFFAOYSA-N -1 0 475.585 4.859 50 30 JJEARM C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccccc1C(=O)[O-] ZINC000002239436 554109217 /nfs/dbraw/zinc/10/92/17/554109217.db2.gz SDMSVIRZNVZXIF-UHFFFAOYSA-N -1 0 497.627 4.795 50 30 JJEARM N#Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002268882 554125904 /nfs/dbraw/zinc/12/59/04/554125904.db2.gz XRTXMXCIFIAHBX-QRVIBDJDSA-N -1 0 480.911 4.881 50 30 JJEARM 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COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000008744127 554647168 /nfs/dbraw/zinc/64/71/68/554647168.db2.gz JGHXWGRLQXYRFD-LJQANCHMSA-N -1 0 469.291 4.537 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)nc1C ZINC000008779299 554676582 /nfs/dbraw/zinc/67/65/82/554676582.db2.gz GASZGXNPCVLXBP-MRXNPFEDSA-N -1 0 472.519 4.612 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000008856321 554752267 /nfs/dbraw/zinc/75/22/67/554752267.db2.gz FNAJBFCLOFPYDC-GOSISDBHSA-N -1 0 456.907 4.597 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000008973220 554844435 /nfs/dbraw/zinc/84/44/35/554844435.db2.gz QNXYKNOWKPKHJX-OAQYLSRUSA-N -1 0 487.493 4.996 50 30 JJEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2Br)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000008983837 554847956 /nfs/dbraw/zinc/84/79/56/554847956.db2.gz ORQUYPBEIBAQPB-GFMRDNFCSA-N -1 0 464.279 4.576 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000009123702 554914398 /nfs/dbraw/zinc/91/43/98/554914398.db2.gz VLPGLESQIKJAIB-IBGZPJMESA-N -1 0 480.517 4.859 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009235947 555010052 /nfs/dbraw/zinc/01/00/52/555010052.db2.gz IXIAKJXIIISLGV-MRXNPFEDSA-N -1 0 486.303 4.597 50 30 JJEARM COc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461298 555228820 /nfs/dbraw/zinc/22/88/20/555228820.db2.gz LZZMWOGYDPYEKR-QFIPXVFZSA-N -1 0 460.442 4.529 50 30 JJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461656 555229753 /nfs/dbraw/zinc/22/97/53/555229753.db2.gz BHUUWOFZWBPDDY-HXUWFJFHSA-N -1 0 499.317 4.546 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4O)c3=O)n2)cc1 ZINC000009553391 555349701 /nfs/dbraw/zinc/34/97/01/555349701.db2.gz PFYJWBKSQIPGQF-WEMUOSSPSA-N -1 0 469.526 4.743 50 30 JJEARM CC/N=C/c1cc(Br)cc(Br)c1OC(=O)c1ccccc1C(=O)[O-] ZINC000019938686 555557220 /nfs/dbraw/zinc/55/72/20/555557220.db2.gz JSUVIPLGCGJJRM-AWQFTUOYSA-N -1 0 455.102 4.568 50 30 JJEARM C=CCOc1cc(Br)c(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000013914937 555646676 /nfs/dbraw/zinc/64/66/76/555646676.db2.gz WXFRZPBDLRNZFY-YVLHZVERSA-N -1 0 471.307 4.527 50 30 JJEARM COc1ccccc1[C@@H]1C(=C(O)C=Cc2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000020130126 555655900 /nfs/dbraw/zinc/65/59/00/555655900.db2.gz KGFDSNGAZRFJLW-IGEHLPAGSA-N -1 0 455.466 4.576 50 30 JJEARM O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/[O-] ZINC000017118538 556218919 /nfs/dbraw/zinc/21/89/19/556218919.db2.gz IXFAJNHDKUJJHW-CLCOLTQESA-N -1 0 461.415 4.572 50 30 JJEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000027460316 556278764 /nfs/dbraw/zinc/27/87/64/556278764.db2.gz IUERDPRKONKSOT-OAHLLOKOSA-N -1 0 461.952 4.988 50 30 JJEARM O=C([O-])c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)o2)cc1 ZINC000018099235 556287430 /nfs/dbraw/zinc/28/74/30/556287430.db2.gz KHLQYFDWRZQNDC-GYOGRMKZSA-N -1 0 488.499 4.871 50 30 JJEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008468819 562939536 /nfs/dbraw/zinc/93/95/36/562939536.db2.gz PBOVAJABGWDCAP-QFIPXVFZSA-N -1 0 460.442 4.529 50 30 JJEARM O=[N+]([O-])c1ccc(N=NCc2c[nH]c3ccccc23)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000008671307 562949389 /nfs/dbraw/zinc/94/93/89/562949389.db2.gz XUKNYRZCLXJLPS-ZMOGYAJESA-N -1 0 469.910 4.976 50 30 JJEARM O=C([O-])c1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874125 569641368 /nfs/dbraw/zinc/64/13/68/569641368.db2.gz CFHAOXGEZBVWSY-OAQYLSRUSA-N -1 0 462.893 4.509 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000083316694 569708598 /nfs/dbraw/zinc/70/85/98/569708598.db2.gz BJJVDKNJTZUHNA-ANVDJJBOSA-N -1 0 461.326 4.937 50 30 JJEARM CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950714 569747151 /nfs/dbraw/zinc/74/71/51/569747151.db2.gz VDLKFIMRWDVVGG-INIZCTEOSA-N -1 0 468.834 4.844 50 30 JJEARM C[C@@H]([N-]C(=O)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 ZINC000097950866 569747176 /nfs/dbraw/zinc/74/71/76/569747176.db2.gz SBPOFPFZMBXZAP-XCBNKYQSSA-N -1 0 478.233 4.795 50 30 JJEARM C[C@@H]([N-]C(=O)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F)c1ccccc1 ZINC000097950868 569747272 /nfs/dbraw/zinc/74/72/72/569747272.db2.gz SBPOFPFZMBXZAP-GMSGAONNSA-N -1 0 478.233 4.795 50 30 JJEARM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000100005932 569751169 /nfs/dbraw/zinc/75/11/69/569751169.db2.gz QZUJNEOJOIVRPE-HKOYGPOVSA-N -1 0 470.352 4.772 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 ZINC000100446416 569761419 /nfs/dbraw/zinc/76/14/19/569761419.db2.gz GYNDHPGPYNWCCD-GHNGSUTGSA-N -1 0 457.255 4.511 50 30 JJEARM O=C(NCc1ccccc1)c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000100507798 569763163 /nfs/dbraw/zinc/76/31/63/569763163.db2.gz VZGBMFUJFKZTKS-MXNGAVTRSA-N -1 0 473.536 4.836 50 30 JJEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000100553783 569764462 /nfs/dbraw/zinc/76/44/62/569764462.db2.gz DHZNDVFDWDDSOG-OAQYLSRUSA-N -1 0 456.487 4.713 50 30 JJEARM C#CCN1c2ccc(F)cc2[C@]2(CC(=O)Nc3c(-c4ccc(OC)cc4)c(C(=O)[O-])sc32)C1=O ZINC000036358072 569772061 /nfs/dbraw/zinc/77/20/61/569772061.db2.gz BHAHOUUNTWSVDP-VWLOTQADSA-N -1 0 476.485 4.519 50 30 JJEARM CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000101161165 569785116 /nfs/dbraw/zinc/78/51/16/569785116.db2.gz MZWDGVCOOZKQPM-CVKSISIWSA-N -1 0 489.582 4.643 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101502775 569801045 /nfs/dbraw/zinc/80/10/45/569801045.db2.gz MCHUGXBIEYXVDJ-HOGKFDNTSA-N -1 0 491.887 4.833 50 30 JJEARM O=C([O-])c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)o1 ZINC000038534776 569802370 /nfs/dbraw/zinc/80/23/70/569802370.db2.gz FWOIPKUCTQRGMT-OATTVJMTSA-N -1 0 488.499 4.871 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 ZINC000102930620 569828021 /nfs/dbraw/zinc/82/80/21/569828021.db2.gz PDEMZSAEIUISBI-NPJIAGGLSA-N -1 0 457.526 4.642 50 30 JJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104137913 569841807 /nfs/dbraw/zinc/84/18/07/569841807.db2.gz MDKNEIYBDJJWHO-MRJHHRETSA-N -1 0 464.861 4.883 50 30 JJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104133280 569841835 /nfs/dbraw/zinc/84/18/35/569841835.db2.gz AILSCNGZGACCNH-MRJHHRETSA-N -1 0 464.861 4.883 50 30 JJEARM Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1 ZINC000245238434 570057506 /nfs/dbraw/zinc/05/75/06/570057506.db2.gz ODKVWSKHQDRQMD-VSKRKVRLSA-N -1 0 475.595 4.920 50 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CCOC(=O)C1=NO[C@@]2(C(C)=N[O-])[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253531767 570103063 /nfs/dbraw/zinc/10/30/63/570103063.db2.gz NBGKJKDAKQLFLW-TWTYWHGFSA-N -1 0 486.609 4.645 50 30 JJEARM CCOC(=O)C1=NO[C@@]2(C(C)=N[O-])[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253531765 570103112 /nfs/dbraw/zinc/10/31/12/570103112.db2.gz NBGKJKDAKQLFLW-BGJGGGRTSA-N -1 0 486.609 4.645 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533319 570103283 /nfs/dbraw/zinc/10/32/83/570103283.db2.gz HMGVYGVXOSDALV-LBZXUWBBSA-N -1 0 494.632 4.697 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000257360831 570153854 /nfs/dbraw/zinc/15/38/54/570153854.db2.gz KHHCHMMZQMHIEE-QIXPSLBXSA-N -1 0 494.632 4.625 50 30 JJEARM CC1=Nc2ccccc2N=C(NC([O-])=CSc2nnnn2-c2ccccc2)[C@H]1c1ccccc1 ZINC000001107393 194025830 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/nfs/dbraw/zinc/41/95/12/522419512.db2.gz AVWBTBOPFAQUPW-GOSISDBHSA-N -1 0 484.480 4.608 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(C)o2)nc1C ZINC000016741845 522420748 /nfs/dbraw/zinc/42/07/48/522420748.db2.gz OKZJWBXIQANBCZ-SFHVURJKSA-N -1 0 478.482 4.669 50 30 JJEARM COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000016293986 522916220 /nfs/dbraw/zinc/91/62/20/522916220.db2.gz IDXCAPLAYWCKBN-JOCHJYFZSA-N -1 0 477.517 4.552 50 30 JJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000009361112 522917738 /nfs/dbraw/zinc/91/77/38/522917738.db2.gz RIWQOIUDIGXQQY-JOCHJYFZSA-N -1 0 466.490 4.792 50 30 JJEARM COc1ccc(-c2cc(C(=O)OCC([O-])=C(C#N)c3nc(C)cs3)c3ccccc3n2)cc1 ZINC000009244728 523104551 /nfs/dbraw/zinc/10/45/51/523104551.db2.gz MOTBFEMERDPONQ-HXUWFJFHSA-N -1 0 457.511 4.709 50 30 JJEARM CCc1ccc(O)c(/N=C/c2cc(I)cc(I)c2[O-])c1 ZINC000015134194 523997124 /nfs/dbraw/zinc/99/71/24/523997124.db2.gz AQOVQGAAZQDQAR-QGMBQPNBSA-N -1 0 493.082 4.620 50 30 JJEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009235262 524173578 /nfs/dbraw/zinc/17/35/78/524173578.db2.gz NQYSVTHCVBVYMV-IBGZPJMESA-N -1 0 450.447 4.820 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009124477 524979250 /nfs/dbraw/zinc/97/92/50/524979250.db2.gz QCEFUUISJZKOEB-BUXKBTBVSA-N -1 0 452.919 4.903 50 30 JJEARM COc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000009087438 525650592 /nfs/dbraw/zinc/65/05/92/525650592.db2.gz XGVFNJQAPQLNSE-ZMOGYAJESA-N -1 0 450.520 4.677 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009175462 525668798 /nfs/dbraw/zinc/66/87/98/525668798.db2.gz ITYFDNCWPPRNAX-NRFANRHFSA-N -1 0 487.493 4.996 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000009339537 525671387 /nfs/dbraw/zinc/67/13/87/525671387.db2.gz DYFIKIWRYWYEKT-HXUWFJFHSA-N -1 0 462.483 4.689 50 30 JJEARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000009259859 526090894 /nfs/dbraw/zinc/09/08/94/526090894.db2.gz KMGDVPUZGCAPGJ-SRZZPIQSSA-N -1 0 472.570 4.927 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009008265 526269386 /nfs/dbraw/zinc/26/93/86/526269386.db2.gz OPMJKSBYHUTASF-LJQANCHMSA-N -1 0 480.274 4.535 50 30 JJEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000009008525 526272419 /nfs/dbraw/zinc/27/24/19/526272419.db2.gz WGFOFLLOJIVVOV-MRXNPFEDSA-N -1 0 486.303 4.597 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)s1 ZINC000001464664 526354963 /nfs/dbraw/zinc/35/49/63/526354963.db2.gz UBKHGHFEJSJHKX-QGZVFWFLSA-N -1 0 470.348 4.700 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000009072213 527578505 /nfs/dbraw/zinc/57/85/05/527578505.db2.gz OUXIMYAAELPEQC-NHFXJNLRSA-N -1 0 490.325 4.655 50 30 JJEARM O=C([O-])COc1ccc(Br)cc1/C=C1\N=C(SCc2ccccc2)SC1=O ZINC000015016814 527617262 /nfs/dbraw/zinc/61/72/62/527617262.db2.gz XFCXDQLOWYYMPG-DHDCSXOGSA-N -1 0 464.362 4.816 50 30 JJEARM CC(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1 ZINC000102919865 535373388 /nfs/dbraw/zinc/37/33/88/535373388.db2.gz JQOCSEQXWAKBHP-NFFVHWSESA-N -1 0 474.538 4.879 50 30 JJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102504588 535442518 /nfs/dbraw/zinc/44/25/18/535442518.db2.gz FGSJQYWTMMKIRH-YDJIHCHBSA-N -1 0 491.481 4.823 50 30 JJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102705062 535830848 /nfs/dbraw/zinc/83/08/48/535830848.db2.gz LKWDXYLNLOIZKX-JBCNATCCSA-N -1 0 488.521 4.865 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 ZINC000096429683 536498532 /nfs/dbraw/zinc/49/85/32/536498532.db2.gz PCAVCOFPVLBFGP-WEMUOSSPSA-N -1 0 498.524 4.946 50 30 JJEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000102695601 537073464 /nfs/dbraw/zinc/07/34/64/537073464.db2.gz JQUKSXCSCFTNMN-WOOAAIBNSA-N -1 0 459.285 4.925 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C ZINC000000631248 553717955 /nfs/dbraw/zinc/71/79/55/553717955.db2.gz CJNAPVLVRQQIDR-LJQANCHMSA-N -1 0 480.517 4.859 50 30 JJEARM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O ZINC000002167890 554075878 /nfs/dbraw/zinc/07/58/78/554075878.db2.gz PWMSXSWCYBZKKR-UHWZDMILSA-N -1 0 453.303 4.640 50 30 JJEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002757489 554329020 /nfs/dbraw/zinc/32/90/20/554329020.db2.gz NOXJMIQKUSAXQF-SFHVURJKSA-N -1 0 475.599 4.630 50 30 JJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002863467 554389872 /nfs/dbraw/zinc/38/98/72/554389872.db2.gz XNUIQJWHESYIAP-SANMLTNESA-N -1 0 495.501 4.964 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccs2)nc1C ZINC000006459122 554542101 /nfs/dbraw/zinc/54/21/01/554542101.db2.gz IZUBOZZUNWIGAI-KRWDZBQOSA-N -1 0 480.523 4.829 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccs2)nc1C ZINC000008779321 554676594 /nfs/dbraw/zinc/67/65/94/554676594.db2.gz ZRISLVBMOSUDFG-CQSZACIVSA-N -1 0 460.558 4.534 50 30 JJEARM COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008857196 554753629 /nfs/dbraw/zinc/75/36/29/554753629.db2.gz PXRKJYMTAKRFJV-QHCPKHFHSA-N -1 0 493.899 4.595 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1 ZINC000008893214 554781691 /nfs/dbraw/zinc/78/16/91/554781691.db2.gz ZVULZLKUTVYCPK-LJQANCHMSA-N -1 0 494.525 4.569 50 30 JJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905072 554799326 /nfs/dbraw/zinc/79/93/26/554799326.db2.gz NCABWLQZKAENDR-IBGZPJMESA-N -1 0 465.487 4.623 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@H]2c2cccs2)nc1C ZINC000008920962 554817646 /nfs/dbraw/zinc/81/76/46/554817646.db2.gz JLNZYFYUTDNNJP-GOSISDBHSA-N -1 0 498.582 4.871 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3)[C@H]2c2ccccc2)nc1C ZINC000008987192 554849961 /nfs/dbraw/zinc/84/99/61/554849961.db2.gz IMVGENBYPWFOGL-HXUWFJFHSA-N -1 0 492.553 4.810 50 30 JJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996868 554858319 /nfs/dbraw/zinc/85/83/19/554858319.db2.gz QPTNKXOZFAJOCA-QFIPXVFZSA-N -1 0 480.904 4.993 50 30 JJEARM COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013387787 555393877 /nfs/dbraw/zinc/39/38/77/555393877.db2.gz QMCUGJBMMLAQSV-NRFANRHFSA-N -1 0 457.910 4.572 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000013549245 555490802 /nfs/dbraw/zinc/49/08/02/555490802.db2.gz IIBWKGOIUVKWJD-KRWDZBQOSA-N -1 0 486.933 4.966 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000013571352 555509991 /nfs/dbraw/zinc/50/99/91/555509991.db2.gz JYFOQXWJFXUPDE-IBGZPJMESA-N -1 0 469.291 4.537 50 30 JJEARM O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(=S)[n-]nc2-c2ccncc2)cc1 ZINC000013658320 555555130 /nfs/dbraw/zinc/55/51/30/555555130.db2.gz JFHQFSYQCQJWQA-AFUMVMLFSA-N -1 0 468.502 4.646 50 30 JJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000023505135 556075898 /nfs/dbraw/zinc/07/58/98/556075898.db2.gz QEQVVRJMGZLUJN-GFMRDNFCSA-N -1 0 464.279 4.576 50 30 JJEARM CC[C@H](C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875660 556121868 /nfs/dbraw/zinc/12/18/68/556121868.db2.gz JARURQXAEQZTKR-LDXPSJHASA-N -1 0 488.669 4.688 50 30 biogenic JJEARM CC[C@@H](C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875652 556121883 /nfs/dbraw/zinc/12/18/83/556121883.db2.gz JARURQXAEQZTKR-GDJWCMIQSA-N -1 0 488.669 4.688 50 30 biogenic JJEARM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4sc(-c5ccc(Cl)cc5)cc4[n-]3)CC2)cc1 ZINC000025053289 556175436 /nfs/dbraw/zinc/17/54/36/556175436.db2.gz OYSHHUMCYFZVEQ-UHFFFAOYSA-N -1 0 476.005 4.907 50 30 JJEARM C=CCc1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000017195908 556238041 /nfs/dbraw/zinc/23/80/41/556238041.db2.gz SMVMNAPFPRHJRG-OQKWZONESA-N -1 0 489.503 4.950 50 30 JJEARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000018190208 556300925 /nfs/dbraw/zinc/30/09/25/556300925.db2.gz CUWPIFQRBOJKPL-MOSHPQCFSA-N -1 0 476.602 4.701 50 30 JJEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000018213336 556311580 /nfs/dbraw/zinc/31/15/80/556311580.db2.gz JCAJNHJOAJHOTC-GOSISDBHSA-N -1 0 456.907 4.684 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000018286563 556319359 /nfs/dbraw/zinc/31/93/59/556319359.db2.gz AFKDZNXMCWJKAG-HKOYGPOVSA-N -1 0 454.899 4.871 50 30 JJEARM CCOc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OCC(=O)[O-] ZINC000030820806 556375151 /nfs/dbraw/zinc/37/51/51/556375151.db2.gz YVQQIXYNARSIKY-YUMHPJSZSA-N -1 0 499.531 4.667 50 30 JJEARM COc1cc(C=NNc2cccc(C(=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000032706854 556472584 /nfs/dbraw/zinc/47/25/84/556472584.db2.gz WGRIXEBNKPLNQC-MXAYSNPKSA-N -1 0 498.333 4.619 50 30 JJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1OC ZINC000064796876 569630244 /nfs/dbraw/zinc/63/02/44/569630244.db2.gz URRIUCVLLAREAB-KRWDZBQOSA-N -1 0 463.511 4.617 50 30 JJEARM O=C([O-])c1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874127 569641400 /nfs/dbraw/zinc/64/14/00/569641400.db2.gz CFHAOXGEZBVWSY-NRFANRHFSA-N -1 0 462.893 4.509 50 30 JJEARM CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950719 569747189 /nfs/dbraw/zinc/74/71/89/569747189.db2.gz OVEPSZPNYZGSOC-MRXNPFEDSA-N -1 0 468.834 4.844 50 30 JJEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cc(-c3ccccc3)nn2-c2cccc(F)c2)cc1 ZINC000096318426 569740143 /nfs/dbraw/zinc/74/01/43/569740143.db2.gz HDSTUWGSLSPAFJ-UHFFFAOYSA-N -1 0 450.495 4.702 50 30 JJEARM C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC ZINC000097466983 569745217 /nfs/dbraw/zinc/74/52/17/569745217.db2.gz FYOACVZRRYBCPY-AULJNTNUSA-N -1 0 452.532 4.972 50 30 JJEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)CC1 ZINC000100055938 569752001 /nfs/dbraw/zinc/75/20/01/569752001.db2.gz FQBFCDASHUQCJN-YDZHTSKRSA-N -1 0 495.215 4.726 50 30 JJEARM CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1 ZINC000100260949 569756516 /nfs/dbraw/zinc/75/65/16/569756516.db2.gz HIWIMNFNFZSJFK-JGIKTHJUSA-N -1 0 467.728 4.740 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100309304 569757193 /nfs/dbraw/zinc/75/71/93/569757193.db2.gz GCSLXHKVJFDSBD-XAEZOWLJSA-N -1 0 461.337 4.780 50 30 JJEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(I)cn1 ZINC000100454491 569761569 /nfs/dbraw/zinc/76/15/69/569761569.db2.gz ZHRGLVCURULQMY-FZSIALSZSA-N -1 0 481.913 4.667 50 30 JJEARM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c([N+](=O)[O-])c1 ZINC000100527852 569763862 /nfs/dbraw/zinc/76/38/62/569763862.db2.gz COSUGPMHHMSDBM-HKOYGPOVSA-N -1 0 470.898 4.571 50 30 JJEARM CCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 ZINC000100543836 569764198 /nfs/dbraw/zinc/76/41/98/569764198.db2.gz LDCSAJAGJNUQED-WJTDDFOZSA-N -1 0 452.621 4.743 50 30 JJEARM O=C([N-]C[C@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100661833 569766250 /nfs/dbraw/zinc/76/62/50/569766250.db2.gz GHDITVFWLIFEGK-QMMMGPOBSA-N -1 0 483.224 4.575 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000101075845 569781509 /nfs/dbraw/zinc/78/15/09/569781509.db2.gz QSPMKEAZALWWNR-YDJIHCHBSA-N -1 0 479.286 4.984 50 30 JJEARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101112489 569783240 /nfs/dbraw/zinc/78/32/40/569783240.db2.gz MOEDTTYMRIWCHO-GZTJUZNOSA-N -1 0 488.354 4.822 50 30 JJEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000101247030 569788068 /nfs/dbraw/zinc/78/80/68/569788068.db2.gz LFLZZROCLIIALI-GROYHEBESA-N -1 0 477.152 4.819 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C ZINC000101482907 569799329 /nfs/dbraw/zinc/79/93/29/569799329.db2.gz WMLDODHHYRYCGQ-MOHJPFBDSA-N -1 0 499.350 4.980 50 30 JJEARM COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102871960 569826016 /nfs/dbraw/zinc/82/60/16/569826016.db2.gz TUUHDGFUCYALJF-CHDCXXRXSA-N -1 0 499.548 4.650 50 30 JJEARM COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000102871951 569826037 /nfs/dbraw/zinc/82/60/37/569826037.db2.gz TUUHDGFUCYALJF-HPASZNQBSA-N -1 0 499.548 4.650 50 30 JJEARM CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000103771224 569838098 /nfs/dbraw/zinc/83/80/98/569838098.db2.gz UCUZSBDAHXYFTL-KGENOOAVSA-N -1 0 497.569 4.655 50 30 JJEARM Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859230 569839590 /nfs/dbraw/zinc/83/95/90/569839590.db2.gz LMCPKZWBBQEFTD-HSZRJFAPSA-N -1 0 470.529 4.800 50 30 JJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104137907 569841801 /nfs/dbraw/zinc/84/18/01/569841801.db2.gz MDKNEIYBDJJWHO-JBCNATCCSA-N -1 0 464.861 4.883 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000252462917 570081471 /nfs/dbraw/zinc/08/14/71/570081471.db2.gz XIWCRUJWXVVYPM-UHFFFAOYSA-N -1 0 498.524 4.946 50 30 JJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252602464 570085204 /nfs/dbraw/zinc/08/52/04/570085204.db2.gz FISDFHDTYFJJLN-UHFFFAOYSA-N -1 0 464.279 4.576 50 30 JJEARM CC(=NN=C1NC(=O)CS1)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1[O-] ZINC000252626186 570088405 /nfs/dbraw/zinc/08/84/05/570088405.db2.gz QXYYWQLTZXRGDO-UHFFFAOYSA-N -1 0 459.556 4.674 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533421 570103306 /nfs/dbraw/zinc/10/33/06/570103306.db2.gz KHHCHMMZQMHIEE-XAWSHPANSA-N -1 0 494.632 4.625 50 30 JJEARM COc1ccc(CCn2c([N-]S(=O)(=O)c3ccc(C)cc3)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002317966 194159731 /nfs/dbraw/zinc/15/97/31/194159731.db2.gz HJHMUROVXUTMOX-UHFFFAOYSA-N -1 0 497.580 4.817 50 30 JJEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000002659615 194163510 /nfs/dbraw/zinc/16/35/10/194163510.db2.gz SVJZWGPKOPDSOL-SFQUDFHCSA-N -1 0 486.553 4.856 50 30 JJEARM O=C([O-])c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)o2)c1 ZINC000002816791 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Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009488455 526354782 /nfs/dbraw/zinc/35/47/82/526354782.db2.gz QZXWQDJUMKLMQD-WLRWDXFRSA-N -1 0 467.934 4.606 50 30 JJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1 ZINC000009467269 526400709 /nfs/dbraw/zinc/40/07/09/526400709.db2.gz FXSPCEPBLMZOMP-INIZCTEOSA-N -1 0 470.963 4.847 50 30 JJEARM O=S(=O)([N-]c1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccs1 ZINC000020479879 527246971 /nfs/dbraw/zinc/24/69/71/527246971.db2.gz KHIQKWWYSUAJQE-UHFFFAOYSA-N -1 0 467.384 4.769 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl ZINC000015724071 527578435 /nfs/dbraw/zinc/57/84/35/527578435.db2.gz RYYVGKVOCKEWSG-WOOPDLCSSA-N -1 0 453.922 4.963 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000009370566 527578962 /nfs/dbraw/zinc/57/89/62/527578962.db2.gz DGUOUTNUFPBICU-HXUWFJFHSA-N -1 0 490.325 4.812 50 30 JJEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009272818 527584737 /nfs/dbraw/zinc/58/47/37/527584737.db2.gz FCPBLPYKWRYHKS-GOSISDBHSA-N -1 0 478.726 4.546 50 30 JJEARM O=C([O-])C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000004074229 527633153 /nfs/dbraw/zinc/63/31/53/527633153.db2.gz ANNOGLSZVUBRTH-NTKDMRAZSA-N -1 0 459.473 4.663 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000102716204 536853534 /nfs/dbraw/zinc/85/35/34/536853534.db2.gz GAXJNXMYEVZJAO-JBCNATCCSA-N -1 0 488.378 4.613 50 30 JJEARM O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(=NCc3ccccc3)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000001064396 553903417 /nfs/dbraw/zinc/90/34/17/553903417.db2.gz NCNHKDUUTKIJKB-OAQYLSRUSA-N -1 0 493.972 4.881 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001155301 553918658 /nfs/dbraw/zinc/91/86/58/553918658.db2.gz LVTSMYGDUCMPBF-LJQANCHMSA-N -1 0 496.516 4.559 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000001454801 553974531 /nfs/dbraw/zinc/97/45/31/553974531.db2.gz QNPYRTKGAVKDIC-FQEVSTJZSA-N -1 0 499.317 4.546 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000001481272 553977315 /nfs/dbraw/zinc/97/73/15/553977315.db2.gz RONBJCWGBMETCC-IBGZPJMESA-N -1 0 496.516 4.559 50 30 JJEARM O=C([O-])c1ccccc1N=NC(C(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1 ZINC000002075470 554024279 /nfs/dbraw/zinc/02/42/79/554024279.db2.gz APUIWSSQICBQCY-DIBXZPPDSA-N -1 0 456.285 4.981 50 30 JJEARM COc1c2ccoc2c(OC)c2c1C([O-])=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000002139612 554063580 /nfs/dbraw/zinc/06/35/80/554063580.db2.gz LYIZXAZAVJKRNW-ZDUSSCGKSA-N -1 0 482.251 4.572 50 30 biogenic JJEARM C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000002155241 554072061 /nfs/dbraw/zinc/07/20/61/554072061.db2.gz FPJWRBLSKCWIML-FRYIGISESA-N -1 0 458.923 4.845 50 30 JJEARM COc1ccc(CCn2c([N-]S(=O)(=O)c3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002317468 554146339 /nfs/dbraw/zinc/14/63/39/554146339.db2.gz RALKXYOTDAZJFM-UHFFFAOYSA-N -1 0 483.553 4.508 50 30 JJEARM N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000008382725 554566073 /nfs/dbraw/zinc/56/60/73/554566073.db2.gz QAGQNMIDAFFWTP-IBGZPJMESA-N -1 0 467.547 4.656 50 30 JJEARM [O-]c1c(I)cc(Br)cc1C=NNc1cccc(Br)c1 ZINC000008400294 554575531 /nfs/dbraw/zinc/57/55/31/554575531.db2.gz KLPXEIRYTBVRSW-REZTVBANSA-N -1 0 495.940 4.968 50 30 JJEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000008451639 554597640 /nfs/dbraw/zinc/59/76/40/554597640.db2.gz DMUZYZXSXAEAKM-CXUHLZMHSA-N -1 0 451.331 4.911 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000008739887 554641581 /nfs/dbraw/zinc/64/15/81/554641581.db2.gz CUIMNGJIUVAMDU-QGZVFWFLSA-N -1 0 486.908 4.814 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000008779316 554676567 /nfs/dbraw/zinc/67/65/67/554676567.db2.gz OBCKEPPINNOBCH-KRWDZBQOSA-N -1 0 484.530 4.778 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2OC)nc1C ZINC000008779317 554676573 /nfs/dbraw/zinc/67/65/73/554676573.db2.gz IXWYIDJVJOPHGR-GOSISDBHSA-N -1 0 496.566 4.647 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000008827587 554717644 /nfs/dbraw/zinc/71/76/44/554717644.db2.gz IOGJCHNNDHTODG-FQEVSTJZSA-N -1 0 483.318 4.845 50 30 JJEARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000008843000 554740333 /nfs/dbraw/zinc/74/03/33/554740333.db2.gz HBVAFYZQJJGYPV-CIAFOILYSA-N -1 0 471.444 4.792 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008894831 554784300 /nfs/dbraw/zinc/78/43/00/554784300.db2.gz VHZLLPANYXDCGU-QHCPKHFHSA-N -1 0 462.502 4.952 50 30 JJEARM N#Cc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)sc3Cl)cc2)c1 ZINC000009546259 555341108 /nfs/dbraw/zinc/34/11/08/555341108.db2.gz GYHZVWNWIZKZGO-UHFFFAOYSA-N -1 0 452.344 4.980 50 30 JJEARM O=C([O-])c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)o2)c1 ZINC000013497043 555412602 /nfs/dbraw/zinc/41/26/02/555412602.db2.gz KBCMXYWNHHXGEQ-FIXRXZRXSA-N -1 0 488.499 4.871 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013551341 555492044 /nfs/dbraw/zinc/49/20/44/555492044.db2.gz PMHTYPLMUYYPMW-HXUWFJFHSA-N -1 0 499.317 4.546 50 30 JJEARM COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1 ZINC000013686097 555579378 /nfs/dbraw/zinc/57/93/78/555579378.db2.gz SWHYWJHTZGYAKX-UGSMRDLSSA-N -1 0 489.553 4.554 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)c1 ZINC000020029464 555604889 /nfs/dbraw/zinc/60/48/89/555604889.db2.gz LYLPSWCTMISEED-HXUWFJFHSA-N -1 0 478.298 4.930 50 30 JJEARM CC(=O)c1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1[O-] ZINC000013882123 555640210 /nfs/dbraw/zinc/64/02/10/555640210.db2.gz CSKWGASDYFNHEZ-QHCPKHFHSA-N -1 0 463.490 4.666 50 30 JJEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000022936634 555989413 /nfs/dbraw/zinc/98/94/13/555989413.db2.gz NWOUMKFOYHCNFT-XKZIYDEJSA-N -1 0 483.362 4.655 50 30 JJEARM N#Cc1ccccc1NC(=O)Cc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000012521060 555991825 /nfs/dbraw/zinc/99/18/25/555991825.db2.gz WRKIZSWHLNWVNF-UHFFFAOYSA-N -1 0 460.342 4.847 50 30 JJEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)c1 ZINC000013014510 556205916 /nfs/dbraw/zinc/20/59/16/556205916.db2.gz ADHZFQLKNYOQEI-RMLRFSFXSA-N -1 0 482.517 4.908 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000017163413 556230179 /nfs/dbraw/zinc/23/01/79/556230179.db2.gz POBNMVSGJOVCOF-SFHVURJKSA-N -1 0 484.480 4.689 50 30 JJEARM C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000027018969 556269928 /nfs/dbraw/zinc/26/99/28/556269928.db2.gz JKJHHRPIUVBWIT-BKUYFWCQSA-N -1 0 491.594 4.698 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000019787570 556370040 /nfs/dbraw/zinc/37/00/40/556370040.db2.gz JYJPAHOLUZIKKW-HXUWFJFHSA-N -1 0 490.325 4.812 50 30 JJEARM COc1ccc(NS(=O)(=O)c2cccc(C([O-])=C(C#N)c3nc4ccccc4s3)c2)cc1 ZINC000032682239 556470213 /nfs/dbraw/zinc/47/02/13/556470213.db2.gz HNTBGZLNNLJADQ-LJQANCHMSA-N -1 0 463.540 4.596 50 30 JJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1OC ZINC000064796891 569630282 /nfs/dbraw/zinc/63/02/82/569630282.db2.gz URRIUCVLLAREAB-QGZVFWFLSA-N -1 0 463.511 4.617 50 30 JJEARM C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)ccc1OC ZINC000064797202 569630405 /nfs/dbraw/zinc/63/04/05/569630405.db2.gz CJRXAYJFIJUCLF-QGZVFWFLSA-N -1 0 463.511 4.617 50 30 JJEARM CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950720 569747161 /nfs/dbraw/zinc/74/71/61/569747161.db2.gz OVEPSZPNYZGSOC-INIZCTEOSA-N -1 0 468.834 4.844 50 30 JJEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccc4ccccc43)cc2)s1 ZINC000100161743 569754281 /nfs/dbraw/zinc/75/42/81/569754281.db2.gz MVGLPICLUVDRPJ-CCEZHUSRSA-N -1 0 464.572 4.863 50 30 JJEARM COc1ccccc1[C@H]1C(=C(O)C=Cc2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000100289475 569756798 /nfs/dbraw/zinc/75/67/98/569756798.db2.gz DYRMXVVECGKZQN-ZXYASIKESA-N -1 0 455.466 4.576 50 30 JJEARM O=P([O-])(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000100293335 569756912 /nfs/dbraw/zinc/75/69/12/569756912.db2.gz IMTQAXXGMKWUNS-UHFFFAOYSA-N -1 0 462.070 4.786 50 30 JJEARM C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC ZINC000100310487 569757227 /nfs/dbraw/zinc/75/72/27/569757227.db2.gz AALKORVDBFSTCD-UNUVPQTFSA-N -1 0 470.934 4.683 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100311658 569757304 /nfs/dbraw/zinc/75/73/04/569757304.db2.gz WLIUFHDNELRGCW-XQGMVTDFSA-N -1 0 491.363 4.788 50 30 JJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4Br)c3=O)n2)cc1 ZINC000100341457 569757744 /nfs/dbraw/zinc/75/77/44/569757744.db2.gz WSRHWHZMEXCGJO-HKOYGPOVSA-N -1 0 470.352 4.772 50 30 JJEARM N#Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100506329 569763132 /nfs/dbraw/zinc/76/31/32/569763132.db2.gz XHQHWRXLDAOUJO-BYNJWEBRSA-N -1 0 493.508 4.809 50 30 JJEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000100507733 569763169 /nfs/dbraw/zinc/76/31/69/569763169.db2.gz BNCKCKNRRALXOQ-HPNDGRJYSA-N -1 0 468.498 4.937 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000100510723 569763176 /nfs/dbraw/zinc/76/31/76/569763176.db2.gz WDRFAFYKLMVJBJ-HAVVHWLPSA-N -1 0 485.323 4.671 50 30 JJEARM Cc1[n-]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000100553779 569764426 /nfs/dbraw/zinc/76/44/26/569764426.db2.gz DHZNDVFDWDDSOG-NRFANRHFSA-N -1 0 456.487 4.713 50 30 JJEARM Cc1cc(C)c(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000100822380 569771562 /nfs/dbraw/zinc/77/15/62/569771562.db2.gz SQJSGUXHLPYCJY-SLMZUGIISA-N -1 0 474.538 4.680 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000101075849 569781548 /nfs/dbraw/zinc/78/15/48/569781548.db2.gz FEODSMOCPFXPPK-YDJIHCHBSA-N -1 0 479.286 4.984 50 30 JJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101287798 569789727 /nfs/dbraw/zinc/78/97/27/569789727.db2.gz MNWAFCIYGDAXFZ-MRJHHRETSA-N -1 0 495.329 4.937 50 30 JJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313275 569792026 /nfs/dbraw/zinc/79/20/26/569792026.db2.gz RWDCZUUIMVDBLQ-JBCNATCCSA-N -1 0 495.329 4.937 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102623408 569814663 /nfs/dbraw/zinc/81/46/63/569814663.db2.gz WWOFNHNVSKQPRB-HOGKFDNTSA-N -1 0 491.887 4.833 50 30 JJEARM Cc1nn(C(C)(C)C)c2nc(C)cc(C(=O)[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)c12 ZINC000040153181 569820582 /nfs/dbraw/zinc/82/05/82/569820582.db2.gz GIANNZXCHFFTLW-UHFFFAOYSA-N -1 0 455.367 4.803 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102933482 569829013 /nfs/dbraw/zinc/82/90/13/569829013.db2.gz IUSSQSBXCJASLP-JBCNATCCSA-N -1 0 492.509 4.541 50 30 JJEARM Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)c1 ZINC000044859174 569839586 /nfs/dbraw/zinc/83/95/86/569839586.db2.gz SYNBZUHAZQCFCF-HSZRJFAPSA-N -1 0 470.529 4.800 50 30 JJEARM Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859228 569839598 /nfs/dbraw/zinc/83/95/98/569839598.db2.gz LMCPKZWBBQEFTD-QHCPKHFHSA-N -1 0 470.529 4.800 50 30 JJEARM COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217986499 569882359 /nfs/dbraw/zinc/88/23/59/569882359.db2.gz MRQOQDNOCCOCKW-QHCPKHFHSA-N -1 0 498.531 4.781 50 30 JJEARM COc1c(Br)cc(Br)cc1C=NNc1nnc2c3cccc(C)c3nc-2[n-]1 ZINC000252594069 570084296 /nfs/dbraw/zinc/08/42/96/570084296.db2.gz BPBGVSUTWLVDGB-UHFFFAOYSA-N -1 0 490.159 4.794 50 30 JJEARM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)SC1=Nc1ccccc1 ZINC000252623189 570087693 /nfs/dbraw/zinc/08/76/93/570087693.db2.gz OLYGUZXRCVMASZ-BNCGLULESA-N -1 0 461.337 4.536 50 30 JJEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000252627450 570088690 /nfs/dbraw/zinc/08/86/90/570088690.db2.gz RUIABMOLXPCYGX-UHFFFAOYSA-N -1 0 478.306 4.885 50 30 JJEARM COc1c(Br)cc(Br)cc1C=NNc1nnc2c3cc(C)ccc3nc-2[n-]1 ZINC000252627105 570088699 /nfs/dbraw/zinc/08/86/99/570088699.db2.gz RMOXXTGCDAUILE-UHFFFAOYSA-N -1 0 490.159 4.794 50 30 JJEARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2N=Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000252679899 570094308 /nfs/dbraw/zinc/09/43/08/570094308.db2.gz STXQMSMLAJAHMB-UHFFFAOYSA-N -1 0 451.351 4.634 50 30 JJEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ccc4ccccc4c3)C1=O)O2 ZINC000253413881 570098311 /nfs/dbraw/zinc/09/83/11/570098311.db2.gz VXIXURKDQJMDFQ-TYZGFQJPSA-N -1 0 497.547 4.554 50 30 JJEARM CCOC(=O)C1=NO[C@@]2(C(C)=N[O-])[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253531766 570103082 /nfs/dbraw/zinc/10/30/82/570103082.db2.gz NBGKJKDAKQLFLW-OBIJWCRRSA-N -1 0 486.609 4.645 50 30 JJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000001052694 194010434 /nfs/dbraw/zinc/01/04/34/194010434.db2.gz GZEFUKWGRZALEC-NRFANRHFSA-N -1 0 490.468 4.538 50 30 JJEARM C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000002953819 194178761 /nfs/dbraw/zinc/17/87/61/194178761.db2.gz KUJRPDUYKGYCCD-XDHOZWIPSA-N -1 0 471.918 4.685 50 30 JJEARM COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000006181366 194418155 /nfs/dbraw/zinc/41/81/55/194418155.db2.gz MGWJMTARNZAPFS-HYARGMPZSA-N -1 0 460.511 4.864 50 30 JJEARM COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000006181712 194418581 /nfs/dbraw/zinc/41/85/81/194418581.db2.gz JXIULDNKNURUQK-OEAKJJBVSA-N -1 0 490.537 4.873 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102368777 130122642 /nfs/dbraw/zinc/12/26/42/130122642.db2.gz WGOAAUYWKXDRCH-WOOAAIBNSA-N -1 0 469.950 4.913 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102368775 130122725 /nfs/dbraw/zinc/12/27/25/130122725.db2.gz WGOAAUYWKXDRCH-LFVOPCPISA-N -1 0 469.950 4.913 50 30 JJEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000102490415 130144562 /nfs/dbraw/zinc/14/45/62/130144562.db2.gz XGITVKSKLOURAB-MRJHHRETSA-N -1 0 486.362 4.824 50 30 JJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102515390 130168646 /nfs/dbraw/zinc/16/86/46/130168646.db2.gz BHRLBKLQNPBARD-GHNGSUTGSA-N -1 0 469.906 4.948 50 30 JJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102527443 130179600 /nfs/dbraw/zinc/17/96/00/130179600.db2.gz YBXPZPYYKNMYJX-LFVOPCPISA-N -1 0 494.525 4.910 50 30 JJEARM CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102598014 130219914 /nfs/dbraw/zinc/21/99/14/130219914.db2.gz KQMFCLOSQKOUCS-MOBKVPTQSA-N -1 0 477.904 4.941 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 ZINC000102611990 130223408 /nfs/dbraw/zinc/22/34/08/130223408.db2.gz OUPWHYWHRRZCOI-YFFBQLFZSA-N -1 0 487.512 4.780 50 30 JJEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102642683 130229026 /nfs/dbraw/zinc/22/90/26/130229026.db2.gz FGOZJTXOJRXJDF-BCTIHFFESA-N -1 0 476.754 4.703 50 30 JJEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 ZINC000102662436 130234770 /nfs/dbraw/zinc/23/47/70/130234770.db2.gz WWYCQIHGVSPWJE-QPAAHAPSSA-N -1 0 497.370 4.855 50 30 JJEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102681985 130236814 /nfs/dbraw/zinc/23/68/14/130236814.db2.gz FFHIEUJJQVUSNH-LNMXKIQISA-N -1 0 452.919 4.746 50 30 JJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102694025 130240492 /nfs/dbraw/zinc/24/04/92/130240492.db2.gz UKVORGXONPFXMQ-AYWGPLOBSA-N -1 0 462.502 4.795 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102711487 130258099 /nfs/dbraw/zinc/25/80/99/130258099.db2.gz AGULBIFGWAFXKI-HVESIFNPSA-N -1 0 468.918 4.518 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1C ZINC000102714708 130260874 /nfs/dbraw/zinc/26/08/74/130260874.db2.gz CTFGNUKEYXYIHX-NHFXJNLRSA-N -1 0 483.318 4.689 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102800090 130309144 /nfs/dbraw/zinc/30/91/44/130309144.db2.gz FZRWOHGFIHHHOX-GHNGSUTGSA-N -1 0 482.945 4.908 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102803336 130310644 /nfs/dbraw/zinc/31/06/44/130310644.db2.gz VKBATUVFFKUWOS-GHNGSUTGSA-N -1 0 498.944 4.526 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102804664 130312295 /nfs/dbraw/zinc/31/22/95/130312295.db2.gz KPMMADOYNQAGBA-GHNGSUTGSA-N -1 0 455.923 4.525 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102804684 130312431 /nfs/dbraw/zinc/31/24/31/130312431.db2.gz OCNHPHKMTKLBTC-HVESIFNPSA-N -1 0 486.933 4.809 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102805246 130312982 /nfs/dbraw/zinc/31/29/82/130312982.db2.gz ZPVPGARNPSTKFF-IBOXJLQUSA-N -1 0 488.974 4.969 50 30 JJEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102805533 130313134 /nfs/dbraw/zinc/31/31/34/130313134.db2.gz GGMNCJLOKPFUKW-HVESIFNPSA-N -1 0 455.333 4.840 50 30 JJEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000102859869 130329941 /nfs/dbraw/zinc/32/99/41/130329941.db2.gz ABPVQVZEBGJRJY-YDJIHCHBSA-N -1 0 476.510 4.841 50 30 JJEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(OCc2ccccc2)cc1 ZINC000102866207 130339586 /nfs/dbraw/zinc/33/95/86/130339586.db2.gz NGHCAZNONKLAJQ-ONQGDUAMSA-N -1 0 492.531 4.988 50 30 JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000102878412 130352639 /nfs/dbraw/zinc/35/26/39/130352639.db2.gz MHHFCYASJXAFNH-LFVOPCPISA-N -1 0 499.932 4.956 50 30 JJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102879040 130353252 /nfs/dbraw/zinc/35/32/52/130353252.db2.gz LOOVXXGSJPGNCJ-NHFXJNLRSA-N -1 0 479.514 4.693 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102882341 130360815 /nfs/dbraw/zinc/36/08/15/130360815.db2.gz KEEFRFKZKYBRGY-WOOAAIBNSA-N -1 0 479.445 4.871 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102882811 130362110 /nfs/dbraw/zinc/36/21/10/130362110.db2.gz ZXPYJOQKVRXDHX-LFVOPCPISA-N -1 0 450.447 4.663 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102883057 130362699 /nfs/dbraw/zinc/36/26/99/130362699.db2.gz PIFWZVRORQEISB-JBCNATCCSA-N -1 0 487.493 4.839 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccnc2)o1 ZINC000102890918 130372287 /nfs/dbraw/zinc/37/22/87/130372287.db2.gz KMLZSCJLHKKZBX-LFVOPCPISA-N -1 0 490.566 4.753 50 30 JJEARM CC(=O)c1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1[O-] ZINC000013882124 518291289 /nfs/dbraw/zinc/29/12/89/518291289.db2.gz CSKWGASDYFNHEZ-HSZRJFAPSA-N -1 0 463.490 4.666 50 30 JJEARM C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)ccc1OC ZINC000015082278 518318821 /nfs/dbraw/zinc/31/88/21/518318821.db2.gz IDXNOEWSNHNYQS-INIZCTEOSA-N -1 0 451.475 4.747 50 30 JJEARM C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000002128035 518840573 /nfs/dbraw/zinc/84/05/73/518840573.db2.gz KCZFUCBGVWXEGK-WOJGMQOQSA-N -1 0 459.907 4.848 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000006144024 518978965 /nfs/dbraw/zinc/97/89/65/518978965.db2.gz OWICAQQSQXANNF-IBGZPJMESA-N -1 0 496.491 4.855 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)nc1C ZINC000006144035 518979381 /nfs/dbraw/zinc/97/93/81/518979381.db2.gz VTUSKBZXCYTRSY-LJQANCHMSA-N -1 0 478.501 4.716 50 30 JJEARM C=CCc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000009234631 519124343 /nfs/dbraw/zinc/12/43/43/519124343.db2.gz GAZBYZFQQWDDPF-DHZHZOJOSA-N -1 0 483.908 4.501 50 30 JJEARM CC(=O)N1c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2C[C@@H]1C ZINC000015961098 519638927 /nfs/dbraw/zinc/63/89/27/519638927.db2.gz USQYVFMSGAJDOH-LUKZVCJISA-N -1 0 452.146 4.965 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009272996 519720746 /nfs/dbraw/zinc/72/07/46/519720746.db2.gz DCMUZGKCDJJKJH-JOCHJYFZSA-N -1 0 491.887 4.990 50 30 JJEARM CCN1C(=O)/C(=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)S/C1=N\c1ccc(Cl)cc1 ZINC000009261596 521517458 /nfs/dbraw/zinc/51/74/58/521517458.db2.gz QBJBBXOYLILXLK-RFAXHTTHSA-N -1 0 460.939 4.824 50 30 JJEARM COC(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000012417815 522075980 /nfs/dbraw/zinc/07/59/80/522075980.db2.gz XSRBJLJSEHRARP-BYNJWEBRSA-N -1 0 481.537 4.816 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccc(F)c2)nc1C ZINC000016730510 522420137 /nfs/dbraw/zinc/42/01/37/522420137.db2.gz MEPDOWFEXXRAAA-GOSISDBHSA-N -1 0 484.480 4.608 50 30 JJEARM COc1ccc(C(=O)/C=C\c2cn(CCC(=O)[O-])nc2-c2cccc(Br)c2)cc1 ZINC000012377788 523547226 /nfs/dbraw/zinc/54/72/26/523547226.db2.gz KXSLNZUJWMNGTJ-YFHOEESVSA-N -1 0 455.308 4.692 50 30 JJEARM CN(/N=C/c1cc(Br)cc(Br)c1[O-])c1cccc(C(F)(F)F)n1 ZINC000020615390 523769777 /nfs/dbraw/zinc/76/97/77/523769777.db2.gz MBJJUARRKREUHY-IFRROFPPSA-N -1 0 453.056 4.801 50 30 JJEARM COc1cccc2cc(C([O-])=C3C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3ccc(F)cc3)oc21 ZINC000009662828 524258188 /nfs/dbraw/zinc/25/81/88/524258188.db2.gz MOYSEVHTCTWWDH-GOSISDBHSA-N -1 0 465.462 4.523 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000009242412 525050980 /nfs/dbraw/zinc/05/09/80/525050980.db2.gz MOYMDLXDJIRFPM-IBGZPJMESA-N -1 0 453.292 4.837 50 30 JJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 ZINC000009070782 526030372 /nfs/dbraw/zinc/03/03/72/526030372.db2.gz VYAZCNPOQPOTSX-KRWDZBQOSA-N -1 0 455.333 4.997 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009380538 526269348 /nfs/dbraw/zinc/26/93/48/526269348.db2.gz AIPIYZZXGIEOCU-LJQANCHMSA-N -1 0 480.274 4.535 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009008812 526269584 /nfs/dbraw/zinc/26/95/84/526269584.db2.gz OPMJKSBYHUTASF-IBGZPJMESA-N -1 0 480.274 4.535 50 30 JJEARM [O-]c1c(Br)cc(CN=Nc2nnc(Cl)c3ccccc32)cc1Br ZINC000009348746 526322255 /nfs/dbraw/zinc/32/22/55/526322255.db2.gz MAHACSIWYGIRBM-FBCYGCLPSA-N -1 0 456.525 4.960 50 30 JJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009488459 526353826 /nfs/dbraw/zinc/35/38/26/526353826.db2.gz QZXWQDJUMKLMQD-WYRIXSBYSA-N -1 0 467.934 4.606 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000012376327 526376587 /nfs/dbraw/zinc/37/65/87/526376587.db2.gz UUYYUTWKNLIABH-RPHWMWBOSA-N -1 0 491.544 4.727 50 30 JJEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)c1C ZINC000008576603 526641561 /nfs/dbraw/zinc/64/15/61/526641561.db2.gz GYNQMMJRVUPXIL-VAWYXSNFSA-N -1 0 476.352 4.663 50 30 JJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000009046724 526824519 /nfs/dbraw/zinc/82/45/19/526824519.db2.gz WISZHUAGHHZQQN-GOSISDBHSA-N -1 0 465.418 4.720 50 30 JJEARM O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000004450720 527571919 /nfs/dbraw/zinc/57/19/19/527571919.db2.gz RWQGMRKFRYWTLL-HMILPKGGSA-N -1 0 485.515 4.986 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000022146022 527578613 /nfs/dbraw/zinc/57/86/13/527578613.db2.gz TVFVBRDLYZIMTD-VOCPSOEZSA-N -1 0 453.922 4.963 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl ZINC000015724070 527579003 /nfs/dbraw/zinc/57/90/03/527579003.db2.gz RYYVGKVOCKEWSG-NSFRLNINSA-N -1 0 453.922 4.963 50 30 JJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102703226 536855192 /nfs/dbraw/zinc/85/51/92/536855192.db2.gz AXZOPSMOVRBYEH-HOGKFDNTSA-N -1 0 457.954 4.751 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000001219297 553934199 /nfs/dbraw/zinc/93/41/99/553934199.db2.gz FEOYXEWISFIAOL-IBGZPJMESA-N -1 0 453.267 4.766 50 30 JJEARM O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000001219298 553934269 /nfs/dbraw/zinc/93/42/69/553934269.db2.gz FEOYXEWISFIAOL-LJQANCHMSA-N -1 0 453.267 4.766 50 30 JJEARM COc1c2ccoc2c(OC)c2c1C([O-])=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000002139613 554063522 /nfs/dbraw/zinc/06/35/22/554063522.db2.gz LYIZXAZAVJKRNW-CYBMUJFWSA-N -1 0 482.251 4.572 50 30 biogenic JJEARM Nc1nc([N-]S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(F)cc2)n1 ZINC000002158387 554073373 /nfs/dbraw/zinc/07/33/73/554073373.db2.gz ZAGOMXRIXRAQKJ-UHFFFAOYSA-N -1 0 480.365 4.703 50 30 JJEARM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)c(Br)cc1O ZINC000002167795 554075866 /nfs/dbraw/zinc/07/58/66/554075866.db2.gz DVHFSZKYBYPZPT-KOAKIYKWSA-N -1 0 497.754 4.749 50 30 JJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)cc(Br)c1O ZINC000002387230 554178237 /nfs/dbraw/zinc/17/82/37/554178237.db2.gz ZBGDKTLLRVJFNJ-UFFVCSGVSA-N -1 0 463.357 4.754 50 30 JJEARM O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000002779157 554341029 /nfs/dbraw/zinc/34/10/29/554341029.db2.gz LTLMVCSVDYMWKY-UHFFFAOYSA-N -1 0 462.256 4.956 50 30 JJEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459056 554542115 /nfs/dbraw/zinc/54/21/15/554542115.db2.gz BXQKVUIKHKQXNZ-NRFANRHFSA-N -1 0 457.910 4.572 50 30 JJEARM Cc1ccc(C(=O)C(=CNc2cc(Cl)ccc2C(=O)[O-])c2nnnn2-c2ccc(C)cc2)cc1 ZINC000008445463 554594864 /nfs/dbraw/zinc/59/48/64/554594864.db2.gz CWXCXRXQUKAIBI-KGENOOAVSA-N -1 0 473.920 4.967 50 30 JJEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O ZINC000008451308 554597434 /nfs/dbraw/zinc/59/74/34/554597434.db2.gz XAANFKXGAQBWSU-ZDLGFXPLSA-N -1 0 454.313 4.644 50 30 biogenic JJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008739417 554641213 /nfs/dbraw/zinc/64/12/13/554641213.db2.gz JVBHWWDETOEACI-KRWDZBQOSA-N -1 0 476.341 4.945 50 30 JJEARM COc1ccc(OC)c([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000008741077 554643453 /nfs/dbraw/zinc/64/34/53/554643453.db2.gz YMEFUYHMYUWAIG-CVJKAFSHSA-N -1 0 485.492 4.585 50 30 biogenic JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000008741068 554643540 /nfs/dbraw/zinc/64/35/40/554643540.db2.gz IHSGSWKJPATOHN-QGZVFWFLSA-N -1 0 468.918 4.674 50 30 JJEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008779104 554675939 /nfs/dbraw/zinc/67/59/39/554675939.db2.gz ABIMLWPPUGCCKL-LJQANCHMSA-N -1 0 465.487 4.621 50 30 JJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)nc1C ZINC000008779315 554676621 /nfs/dbraw/zinc/67/66/21/554676621.db2.gz OBCKEPPINNOBCH-QGZVFWFLSA-N -1 0 484.530 4.778 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000008817982 554701201 /nfs/dbraw/zinc/70/12/01/554701201.db2.gz VWMOKENAXXTSGV-KRWDZBQOSA-N -1 0 486.908 4.814 50 30 JJEARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 ZINC000008842849 554740306 /nfs/dbraw/zinc/74/03/06/554740306.db2.gz HVKBIMUHRSMQJI-OYKKKHCWSA-N -1 0 460.493 4.536 50 30 JJEARM C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC(C(=O)[O-])(c4ccccc4)CC3)c(C)c12 ZINC000008877481 554772943 /nfs/dbraw/zinc/77/29/43/554772943.db2.gz RVWQXQUGJJVBET-UHFFFAOYSA-N -1 0 489.568 4.552 50 30 biogenic JJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000008914815 554807866 /nfs/dbraw/zinc/80/78/66/554807866.db2.gz XJWUYWMVMTZLGG-INIZCTEOSA-N -1 0 459.296 4.828 50 30 JJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008915078 554808440 /nfs/dbraw/zinc/80/84/40/554808440.db2.gz NXQKCXJYRYFASB-NRFANRHFSA-N -1 0 450.878 4.984 50 30 JJEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000008918984 554816079 /nfs/dbraw/zinc/81/60/79/554816079.db2.gz GBXAWFKVINVHFZ-IBGZPJMESA-N -1 0 470.934 4.910 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000009046157 554870152 /nfs/dbraw/zinc/87/01/52/554870152.db2.gz BNLFWPJGAUPAMH-LJQANCHMSA-N -1 0 496.516 4.559 50 30 JJEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccc(Cl)cc2Cl)c1=O ZINC000009440770 555211205 /nfs/dbraw/zinc/21/12/05/555211205.db2.gz ZBISMSROMAIGPZ-UHFFFAOYSA-N -1 0 464.102 4.715 50 30 JJEARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000009635676 555343191 /nfs/dbraw/zinc/34/31/91/555343191.db2.gz MPRQBWFCSXSBPY-OVVQPSECSA-N -1 0 465.575 4.804 50 30 JJEARM COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000013387788 555393883 /nfs/dbraw/zinc/39/38/83/555393883.db2.gz QMCUGJBMMLAQSV-OAQYLSRUSA-N -1 0 457.910 4.572 50 30 JJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000013549247 555490780 /nfs/dbraw/zinc/49/07/80/555490780.db2.gz IIBWKGOIUVKWJD-QGZVFWFLSA-N -1 0 486.933 4.966 50 30 JJEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000013569339 555507468 /nfs/dbraw/zinc/50/74/68/555507468.db2.gz GKSBEDANQVBXKN-KRWDZBQOSA-N -1 0 455.333 4.997 50 30 JJEARM O=C(NCc1ccccc1)c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000013574629 555513007 /nfs/dbraw/zinc/51/30/07/555513007.db2.gz VZGBMFUJFKZTKS-QVAGMWBUSA-N -1 0 473.536 4.836 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1 ZINC000020029462 555604877 /nfs/dbraw/zinc/60/48/77/555604877.db2.gz LYLPSWCTMISEED-FQEVSTJZSA-N -1 0 478.298 4.930 50 30 JJEARM O=C([O-])CCCCCCCCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O ZINC000020029615 555605242 /nfs/dbraw/zinc/60/52/42/555605242.db2.gz HFXJPRQPHYGLOD-UHFFFAOYSA-N -1 0 474.561 4.864 50 30 JJEARM [O-]c1c(Br)cc(Br)cc1CN=Nc1nnc(Cl)c2ccccc21 ZINC000013800803 555621311 /nfs/dbraw/zinc/62/13/11/555621311.db2.gz HERTXHNRYCWNOS-FBCYGCLPSA-N -1 0 456.525 4.960 50 30 JJEARM COc1cccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000020083802 555631188 /nfs/dbraw/zinc/63/11/88/555631188.db2.gz AQXNVPBAXFWZKU-JELBAWGMSA-N -1 0 455.466 4.576 50 30 JJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101214 555634104 /nfs/dbraw/zinc/63/41/04/555634104.db2.gz KCYBVIPGIYRKRJ-NRFANRHFSA-N -1 0 463.873 4.830 50 30 JJEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C ZINC000013893243 555641129 /nfs/dbraw/zinc/64/11/29/555641129.db2.gz WMLDODHHYRYCGQ-HKOYGPOVSA-N -1 0 499.350 4.980 50 30 JJEARM CCN1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000022935605 555988157 /nfs/dbraw/zinc/98/81/57/555988157.db2.gz ZPTTZVDFQSGWPS-XKZIYDEJSA-N -1 0 497.389 4.963 50 30 JJEARM N#Cc1c2c(sc1NC(=O)CSc1ncc(C(=O)[O-])n1-c1ccc(F)cc1)CCCCC2 ZINC000012546554 556022595 /nfs/dbraw/zinc/02/25/95/556022595.db2.gz OZRFLBRFHWGZCU-UHFFFAOYSA-N -1 0 470.551 4.642 50 30 JJEARM COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000015859813 556031503 /nfs/dbraw/zinc/03/15/03/556031503.db2.gz GRVUDEJFCXAUOB-UHFFFAOYSA-N -1 0 461.330 4.767 50 30 JJEARM O=c1c(N=Nc2cccc(Br)c2)c(CSc2ccccn2)[n-]n1-c1ccccc1 ZINC000027026120 556272620 /nfs/dbraw/zinc/27/26/20/556272620.db2.gz ADTWCDYVGFBNIX-LKUDQCMESA-N -1 0 466.364 4.807 50 30 JJEARM N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1Cl ZINC000013078863 556278423 /nfs/dbraw/zinc/27/84/23/556278423.db2.gz OEGRTIQUNQLOEL-NRFANRHFSA-N -1 0 454.935 4.813 50 30 JJEARM COc1cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196096 556302786 /nfs/dbraw/zinc/30/27/86/556302786.db2.gz KRCJAQRFONUZSC-JOCHJYFZSA-N -1 0 460.490 4.676 50 30 JJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000019787705 556369956 /nfs/dbraw/zinc/36/99/56/556369956.db2.gz GOLPBZUTFNQREN-FQEVSTJZSA-N -1 0 472.335 4.672 50 30 JJEARM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000008441954 562939335 /nfs/dbraw/zinc/93/93/35/562939335.db2.gz CZPDXUSYTJPCNY-UGSMRDLSSA-N -1 0 473.554 4.588 50 30 JJEARM Cc1cc(C)c(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000013014506 562961181 /nfs/dbraw/zinc/96/11/81/562961181.db2.gz SQJSGUXHLPYCJY-XAYXJRQQSA-N -1 0 474.538 4.680 50 30 JJEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000008694727 569593278 /nfs/dbraw/zinc/59/32/78/569593278.db2.gz XNLDLILOCXJKGA-NRFANRHFSA-N -1 0 486.362 4.981 50 30 JJEARM CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000072189900 569699916 /nfs/dbraw/zinc/69/99/16/569699916.db2.gz HGKUHFVNMFUIKK-QIHNDPBESA-N -1 0 491.363 4.788 50 30 JJEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000096006215 569731684 /nfs/dbraw/zinc/73/16/84/569731684.db2.gz HCEMXJAFFDICGG-SRZZPIQSSA-N -1 0 454.162 4.500 50 30 JJEARM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000096024103 569732026 /nfs/dbraw/zinc/73/20/26/569732026.db2.gz SPWCTWTYWHZQPI-JLCFBVMHSA-N -1 0 498.557 4.684 50 30 JJEARM CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000100333953 569757539 /nfs/dbraw/zinc/75/75/39/569757539.db2.gz DDWOKZHYMZEYEV-ODLFYWEKSA-N -1 0 482.945 4.923 50 30 JJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Br)c2)no1 ZINC000100446444 569761391 /nfs/dbraw/zinc/76/13/91/569761391.db2.gz RVCAXXMXMUMITE-LFVOPCPISA-N -1 0 453.292 4.680 50 30 JJEARM C=CCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c([O-])c2ccccc21 ZINC000100498560 569762582 /nfs/dbraw/zinc/76/25/82/569762582.db2.gz SXNIIRADQZSCIM-UHFFFAOYSA-N -1 0 456.321 4.518 50 30 JJEARM O=C([N-]C[C@@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100661832 569766274 /nfs/dbraw/zinc/76/62/74/569766274.db2.gz GHDITVFWLIFEGK-MRVPVSSYSA-N -1 0 483.224 4.575 50 30 JJEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069918 569781055 /nfs/dbraw/zinc/78/10/55/569781055.db2.gz VKCMLEKCYRZIHD-NHFXJNLRSA-N -1 0 478.298 4.774 50 30 JJEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000101069938 569781120 /nfs/dbraw/zinc/78/11/20/569781120.db2.gz OHPSVSXAAPIODG-YDJIHCHBSA-N -1 0 478.298 4.774 50 30 JJEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101239072 569787818 /nfs/dbraw/zinc/78/78/18/569787818.db2.gz NQKKNEFYLSAISN-GOSISDBHSA-N -1 0 484.375 4.549 50 30 JJEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000101394962 569796175 /nfs/dbraw/zinc/79/61/75/569796175.db2.gz VKUVPVKUCNDULL-YYADALCUSA-N -1 0 461.865 4.670 50 30 JJEARM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000101502676 569800944 /nfs/dbraw/zinc/80/09/44/569800944.db2.gz RVBMHYDVZTXGQJ-MOBKVPTQSA-N -1 0 491.887 4.833 50 30 JJEARM CCCCCCCCCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000101679330 569802864 /nfs/dbraw/zinc/80/28/64/569802864.db2.gz ULHZVIDUWIEMEG-ONDKDMNRSA-N -1 0 469.578 4.909 50 30 biogenic JJEARM N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C1=O)CCCC2 ZINC000102863126 569825209 /nfs/dbraw/zinc/82/52/09/569825209.db2.gz PEKOAXRGSBGSSR-PCCBWWKXSA-N -1 0 479.945 4.796 50 30 JJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102927707 569826984 /nfs/dbraw/zinc/82/69/84/569826984.db2.gz PMQJHCHJBVUKAD-NHFXJNLRSA-N -1 0 462.483 4.533 50 30 JJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102928402 569827152 /nfs/dbraw/zinc/82/71/52/569827152.db2.gz LKKNZHSHQOCTRJ-GHNGSUTGSA-N -1 0 498.944 4.526 50 30 JJEARM COc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000252461940 570081260 /nfs/dbraw/zinc/08/12/60/570081260.db2.gz OKVZBDZAXYXYOZ-UHFFFAOYSA-N -1 0 498.524 4.946 50 30 JJEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000252461957 570081326 /nfs/dbraw/zinc/08/13/26/570081326.db2.gz OQWWOJZIHZMJSQ-UHFFFAOYSA-N -1 0 468.498 4.937 50 30 JJEARM O=C([O-])c1ccccc1N=NC(C(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1 ZINC000252590150 570083906 /nfs/dbraw/zinc/08/39/06/570083906.db2.gz APUIWSSQICBQCY-UHFFFAOYSA-N -1 0 456.285 4.981 50 30 JJEARM COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cc([N+](=O)[O-])ccc3[O-])n2)cc1OC ZINC000252632786 570089498 /nfs/dbraw/zinc/08/94/98/570089498.db2.gz VWTWUPOMFCNRDP-UHFFFAOYSA-N -1 0 471.473 4.888 50 30 JJEARM Cc1cc(N=NCc2ccccc2O)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000252638521 570090190 /nfs/dbraw/zinc/09/01/90/570090190.db2.gz YDOVFOGJCYABGG-UHFFFAOYSA-N -1 0 478.144 4.834 50 30 JJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252679285 570094165 /nfs/dbraw/zinc/09/41/65/570094165.db2.gz KHHCHMMZQMHIEE-KRDUCDLCSA-N -1 0 494.632 4.625 50 30 JJEARM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533663 570103435 /nfs/dbraw/zinc/10/34/35/570103435.db2.gz PGVFNGOKIOIAPY-QXGJNVIJSA-N -1 0 484.637 4.603 50 30 JJEARM