smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccn(-c4cccc([N+](=O)[O-])c4)c3)C2=O)cc1 ZINC000002233220 132249597 /nfs/dbraw/zinc/24/95/97/132249597.db2.gz YVYCLBIFUAIQKG-YBFXNURJSA-N -1 0 432.392 3.901 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000009164775 132307379 /nfs/dbraw/zinc/30/73/79/132307379.db2.gz PYCNWSIXOUYYTH-PTNGSMBKSA-N -1 0 430.258 3.513 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000013548932 132349562 /nfs/dbraw/zinc/34/95/62/132349562.db2.gz DWOZRMBMNDHQPO-VCHYOVAHSA-N -1 0 448.366 3.588 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)o1 ZINC000013570805 132350793 /nfs/dbraw/zinc/35/07/93/132350793.db2.gz UQDIXWYPJYASON-RVDMUPIBSA-N -1 0 448.342 3.720 50 10 IHCARM Cc1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000013660677 132352653 /nfs/dbraw/zinc/35/26/53/132352653.db2.gz YOJBIXLULCOFGX-QNGOZBTKSA-N -1 0 433.439 3.681 50 10 IHCARM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000022216181 523874021 /nfs/dbraw/zinc/87/40/21/523874021.db2.gz DURHQRYYHSWCIG-GZTJUZNOSA-N -1 0 426.519 3.787 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000016267285 527608512 /nfs/dbraw/zinc/60/85/12/527608512.db2.gz OHRRPYVWDWHTKO-MSUUIHNZSA-N -1 0 444.921 3.543 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(O)c1 ZINC000001198431 555677664 /nfs/dbraw/zinc/67/76/64/555677664.db2.gz BYQBLKLIKNFVQQ-BOPFTXTBSA-N -1 0 429.929 3.723 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000002070515 555734856 /nfs/dbraw/zinc/73/48/56/555734856.db2.gz DAVLRJLYBUZYPN-ATVHPVEESA-N -1 0 442.518 3.623 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)N1 ZINC000002982588 555872817 /nfs/dbraw/zinc/87/28/17/555872817.db2.gz ZNRLTSALDSIFKK-UHFFFAOYSA-N -1 0 427.663 3.596 50 10 IHCARM COc1cccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c1OC ZINC000013713927 556286062 /nfs/dbraw/zinc/28/60/62/556286062.db2.gz WEXVYISECLIUJO-UHVIJJLKSA-N -1 0 429.519 3.601 50 10 IHCARM CCCC(=O)N[C@@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000001156413 556574081 /nfs/dbraw/zinc/57/40/81/556574081.db2.gz CYRJRORWILRHNR-FQEVSTJZSA-N -1 0 425.441 3.959 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000026688225 556808430 /nfs/dbraw/zinc/80/84/30/556808430.db2.gz RTRQAXZPDOUDAH-YVLHZVERSA-N -1 0 439.493 3.964 50 10 IHCARM CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc([N+](=O)[O-])ccc3[O-])N2C1=O ZINC000096179452 557182570 /nfs/dbraw/zinc/18/25/70/557182570.db2.gz ARYCFAVIZVGUAH-GHTZIAJQSA-N -1 0 434.452 3.860 50 10 IHCARM CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc([N+](=O)[O-])ccc3[O-])N2C1=O ZINC000096179450 557182595 /nfs/dbraw/zinc/18/25/95/557182595.db2.gz ARYCFAVIZVGUAH-RXVVDRJESA-N -1 0 434.452 3.860 50 10 IHCARM O=C1CC(N2C(=O)C(=Cc3ccccc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000024102684 557395994 /nfs/dbraw/zinc/39/59/94/557395994.db2.gz GHUPLHUOXWKGDG-HEUOVEHFSA-N -1 0 428.922 3.873 50 10 IHCARM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1[O-] ZINC000019720365 563022854 /nfs/dbraw/zinc/02/28/54/563022854.db2.gz WCLDTQVHHGOWAP-UHFFFAOYSA-N -1 0 433.508 3.755 50 10 IHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2cccc(O)c2)CC(=O)O1 ZINC000096115801 569383455 /nfs/dbraw/zinc/38/34/55/569383455.db2.gz VYPGEEBTYHQYIS-CQSZACIVSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM O=c1[nH]c2cc3c(cc2cc1-c1c2c[nH]nc2nc2c4ccc(O)c([O-])c4oc21)OCCO3 ZINC000217839587 569453971 /nfs/dbraw/zinc/45/39/71/569453971.db2.gz CYBBYZVAUCRTQY-UHFFFAOYSA-N -1 0 442.387 3.548 50 10 biogenic IHCARM Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001053357 132236925 /nfs/dbraw/zinc/23/69/25/132236925.db2.gz CPFFNSRJEYNUOX-MHWRWJLKSA-N -1 0 440.322 3.772 50 10 IHCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)c1 ZINC000009371074 132314549 /nfs/dbraw/zinc/31/45/49/132314549.db2.gz DIKNYWGELXXADR-MTJSOVHGSA-N -1 0 430.464 3.554 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013553113 132349817 /nfs/dbraw/zinc/34/98/17/132349817.db2.gz OJZBUACOFMVPBE-KEBDBYFISA-N -1 0 448.410 3.808 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(Br)c1OCC ZINC000015012119 520626302 /nfs/dbraw/zinc/62/63/02/520626302.db2.gz YSJLFROAEYMCJB-KPKJPENVSA-N -1 0 446.344 3.532 50 10 IHCARM COc1ccc(N2CCN([C@@H](c3sc4ncnn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000022609750 524432405 /nfs/dbraw/zinc/43/24/05/524432405.db2.gz POLUYTDERRYASW-LJQANCHMSA-N -1 0 439.516 3.556 50 10 IHCARM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl ZINC000012916951 525221469 /nfs/dbraw/zinc/22/14/69/525221469.db2.gz WRYWWNAFODCNOL-UHFFFAOYSA-N -1 0 429.734 3.819 50 10 IHCARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2c1 ZINC000012342306 525648052 /nfs/dbraw/zinc/64/80/52/525648052.db2.gz PKSNAQFYEWHQDA-XDHOZWIPSA-N -1 0 436.464 3.827 50 10 IHCARM COc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2cccc(OC)c2O)c1 ZINC000020583456 525930232 /nfs/dbraw/zinc/93/02/32/525930232.db2.gz WQHZURMDYLRGJX-VXKWHMMOSA-N -1 0 433.460 3.975 50 10 IHCARM CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000001211767 535486203 /nfs/dbraw/zinc/48/62/03/535486203.db2.gz KQEAJUKUCDOIEK-RVDMUPIBSA-N -1 0 429.270 3.823 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000001125829 555640518 /nfs/dbraw/zinc/64/05/18/555640518.db2.gz CAJBQDNAZSTUCQ-WJDWOHSUSA-N -1 0 438.823 3.622 50 10 IHCARM CC(C)Oc1ccc(Br)cc1/C=C1/SC(=S)N(CCC(=O)[O-])C1=O ZINC000002827260 555831415 /nfs/dbraw/zinc/83/14/15/555831415.db2.gz IXZWNKOMWJXFIV-MDWZMJQESA-N -1 0 430.345 3.912 50 10 IHCARM CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O ZINC000002862597 555845801 /nfs/dbraw/zinc/84/58/01/555845801.db2.gz QOVHQTHJRRXDOZ-UHFFFAOYSA-N -1 0 445.269 3.796 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000002883841 555856924 /nfs/dbraw/zinc/85/69/24/555856924.db2.gz JACZYZROVBEKSH-UHFFFAOYSA-N -1 0 446.213 3.526 50 10 IHCARM CCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000006146594 556078267 /nfs/dbraw/zinc/07/82/67/556078267.db2.gz FIYPDQWKRCVHIC-HXUWFJFHSA-N -1 0 425.441 3.872 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)cc1 ZINC000009311154 556279229 /nfs/dbraw/zinc/27/92/29/556279229.db2.gz UMGTUXMQFMDRBY-BKUYFWCQSA-N -1 0 430.464 3.554 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccccc1F ZINC000013898441 556330537 /nfs/dbraw/zinc/33/05/37/556330537.db2.gz MRAXFUCXCUEQQV-UYRXBGFRSA-N -1 0 433.395 3.774 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1F ZINC000015837401 556556006 /nfs/dbraw/zinc/55/60/06/556556006.db2.gz JKOBDRMKMTVJRA-CPNJWEJPSA-N -1 0 432.407 3.777 50 10 IHCARM CSCC[C@H](NS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)[O-] ZINC000013512749 556745068 /nfs/dbraw/zinc/74/50/68/556745068.db2.gz YGFUZBPDTRWEQW-MKSIGINJSA-N -1 0 436.559 3.653 50 10 IHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000015745871 557463781 /nfs/dbraw/zinc/46/37/81/557463781.db2.gz PILMFFOODRPNRV-XNTDXEJSSA-N -1 0 429.270 3.823 50 10 IHCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OC)c1C ZINC000044827043 557537513 /nfs/dbraw/zinc/53/75/13/557537513.db2.gz HQBBRHDOFIUALZ-PTNGSMBKSA-N -1 0 427.482 3.738 50 10 IHCARM COc1cc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc(OC)c1OC ZINC000001260460 562921001 /nfs/dbraw/zinc/92/10/01/562921001.db2.gz PPRLZVJEAMTNQI-NIFLVVHWSA-N -1 0 445.518 3.740 50 10 IHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O ZINC000001085316 568657528 /nfs/dbraw/zinc/65/75/28/568657528.db2.gz WVRNVJRZQNNLLN-RIYZIHGNSA-N -1 0 445.269 3.528 50 10 IHCARM CC[C@@H]1CCc2c(sc([N-]S(=O)(=O)c3ccc(Br)cc3)c2C(N)=O)C1 ZINC000006156129 568848204 /nfs/dbraw/zinc/84/82/04/568848204.db2.gz DBIVQGSRBPOIKW-SNVBAGLBSA-N -1 0 443.388 3.925 50 10 IHCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1O ZINC000013914913 569157291 /nfs/dbraw/zinc/15/72/91/569157291.db2.gz HCNABEKBXPUTBP-AUWJEWJLSA-N -1 0 431.242 3.668 50 10 IHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3c[nH]c4ccccc34)SC2=S)cc1 ZINC000002416812 569301483 /nfs/dbraw/zinc/30/14/83/569301483.db2.gz IURWFACUTLKTKJ-YVLHZVERSA-N -1 0 429.548 3.571 50 10 IHCARM COC(=O)C[C@@H](c1cccnc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221962 569386994 /nfs/dbraw/zinc/38/69/94/569386994.db2.gz AJDXOMLYBNYLHQ-HNNXBMFYSA-N -1 0 433.416 3.667 50 10 biogenic IHCARM O=C1C[C@@H](c2ccccc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222202 569387036 /nfs/dbraw/zinc/38/70/36/569387036.db2.gz KPTDQKDZBLTDIX-ZDUSSCGKSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)C(=O)[N-]C2=S)cc1Cl ZINC000000686755 132229178 /nfs/dbraw/zinc/22/91/78/132229178.db2.gz GXDBGIANKIPPMF-WOJGMQOQSA-N -1 0 437.908 3.976 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001172758 132238257 /nfs/dbraw/zinc/23/82/57/132238257.db2.gz KFGJLRSAAMBRCS-OVCLIPMQSA-N -1 0 425.397 3.736 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000001203354 132239388 /nfs/dbraw/zinc/23/93/88/132239388.db2.gz DQBHMCKUNXPXMC-NTUHNPAUSA-N -1 0 437.702 3.639 50 10 IHCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3O)C2=O)ccc1Br ZINC000001211847 132239802 /nfs/dbraw/zinc/23/98/02/132239802.db2.gz KULONLQLGGJNBJ-MDWZMJQESA-N -1 0 435.661 3.783 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccc(Oc2ccccc2)c1 ZINC000002970170 132259901 /nfs/dbraw/zinc/25/99/01/132259901.db2.gz IKHDLRJALDKCKR-XDHOZWIPSA-N -1 0 428.400 3.874 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\c3cccc(OC)c3OC(C)C)C(=O)[N-]C2=S)cc1 ZINC000006266713 132276932 /nfs/dbraw/zinc/27/69/32/132276932.db2.gz LFODACYTHSSFEU-AQTBWJFISA-N -1 0 440.521 3.712 50 10 IHCARM CC[C@H](C)Oc1c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cccc1OC ZINC000009260275 132311593 /nfs/dbraw/zinc/31/15/93/132311593.db2.gz RGJFBILKNTWCKY-HNEYUBDGSA-N -1 0 428.485 3.843 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000009311655 132313445 /nfs/dbraw/zinc/31/34/45/132313445.db2.gz TZDAZGUPEPQWDZ-CHHVJCJISA-N -1 0 444.285 3.901 50 10 IHCARM CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009311796 132313462 /nfs/dbraw/zinc/31/34/62/132313462.db2.gz BWUUWGPALHMAJS-BKUYFWCQSA-N -1 0 430.533 3.883 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)cc1 ZINC000009404592 132314778 /nfs/dbraw/zinc/31/47/78/132314778.db2.gz HLUMNPLHFJLPBU-GDNBJRDFSA-N -1 0 445.269 3.523 50 10 IHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000013511388 132349072 /nfs/dbraw/zinc/34/90/72/132349072.db2.gz CKWWCAAABKDMNQ-LDADJPATSA-N -1 0 434.379 3.539 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000020790634 521035957 /nfs/dbraw/zinc/03/59/57/521035957.db2.gz BDQOMFVODZMWHA-XYUFNABMSA-N -1 0 437.540 3.747 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000012362855 526091397 /nfs/dbraw/zinc/09/13/97/526091397.db2.gz FPWXCLYQXDMHBZ-YBFXNURJSA-N -1 0 436.924 3.974 50 10 IHCARM CCOc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)sc2c1 ZINC000013601915 535442216 /nfs/dbraw/zinc/44/22/16/535442216.db2.gz VYOKDKMZVJUVOS-UVTDQMKNSA-N -1 0 442.884 3.927 50 10 IHCARM COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)[O-])ccc1-c1ccc(OC)cc1 ZINC000001050491 555612971 /nfs/dbraw/zinc/61/29/71/555612971.db2.gz YRLLIGDSRCHFGC-UHFFFAOYSA-N -1 0 436.464 3.606 50 10 IHCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccccc1F ZINC000001150073 555655871 /nfs/dbraw/zinc/65/58/71/555655871.db2.gz HPQXQTRSMKXOEX-RQZCQDPDSA-N -1 0 433.482 3.699 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000002121715 555745280 /nfs/dbraw/zinc/74/52/80/555745280.db2.gz KNJCVDSHTBIZKT-LICLKQGHSA-N -1 0 443.502 3.509 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013786187 556309070 /nfs/dbraw/zinc/30/90/70/556309070.db2.gz HDDJFPSOQCRPJG-ATVHPVEESA-N -1 0 426.519 3.923 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc1Br ZINC000015659732 556541630 /nfs/dbraw/zinc/54/16/30/556541630.db2.gz SZLQRCCJJNBPMW-WDZFZDKYSA-N -1 0 425.641 3.712 50 10 IHCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C(C)C)ccc4n3)CC2)cc1 ZINC000033260663 556897435 /nfs/dbraw/zinc/89/74/35/556897435.db2.gz QERARISLJGSYLV-UHFFFAOYSA-N -1 0 448.523 3.863 50 10 IHCARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018087197 557236085 /nfs/dbraw/zinc/23/60/85/557236085.db2.gz SIFVCQCQAKWGQN-ZLNRFVROSA-N -1 0 431.467 3.943 50 10 IHCARM COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)c(C)cc2[O-])cc1 ZINC000003620783 562936817 /nfs/dbraw/zinc/93/68/17/562936817.db2.gz LSEWHIQWSZLEMV-UHFFFAOYSA-N -1 0 447.534 3.651 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1 ZINC000001082554 568657533 /nfs/dbraw/zinc/65/75/33/568657533.db2.gz RZNGVESDPODIKT-RQZCQDPDSA-N -1 0 433.482 3.699 50 10 IHCARM COC(=O)c1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000001203301 568788230 /nfs/dbraw/zinc/78/82/30/568788230.db2.gz SOROEDYQGAQXBJ-OQLLNIDSSA-N -1 0 445.294 3.907 50 10 IHCARM O=C1CC(N2C(=O)C(=Cc3ccccc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000001447176 568817687 /nfs/dbraw/zinc/81/76/87/568817687.db2.gz GHUPLHUOXWKGDG-CCAPLTMGSA-N -1 0 428.922 3.873 50 10 IHCARM COc1cc(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000027520674 569218230 /nfs/dbraw/zinc/21/82/30/569218230.db2.gz GHWTXVDZEMMKFL-ZSOIEALJSA-N -1 0 431.242 3.978 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009355054 569525211 /nfs/dbraw/zinc/52/52/11/569525211.db2.gz YILSLLRZHBFLIY-BKUYFWCQSA-N -1 0 446.532 3.719 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C2=O)cc1 ZINC000001141654 132237224 /nfs/dbraw/zinc/23/72/24/132237224.db2.gz NQZVDBLCAOLRGZ-RCCKNPSSSA-N -1 0 435.480 3.737 50 10 IHCARM CN(C)c1ccc(-n2cccc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000004106670 132269734 /nfs/dbraw/zinc/26/97/34/132269734.db2.gz DCZCAAKBPNRXTP-ZHZULCJRSA-N -1 0 434.883 3.863 50 10 IHCARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(Br)cc2C)C1=O ZINC000009311343 132313328 /nfs/dbraw/zinc/31/33/28/132313328.db2.gz RCQCJAOWFXIVPF-PTNGSMBKSA-N -1 0 429.270 3.823 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013546434 132349471 /nfs/dbraw/zinc/34/94/71/132349471.db2.gz ZUROAIRZXKZXHE-WOJGMQOQSA-N -1 0 448.410 3.808 50 10 IHCARM COc1ccc(OC)c(NC=C2C(=O)[N-]C(=S)N(c3cccc4ccccc43)C2=O)c1 ZINC000018208812 524842701 /nfs/dbraw/zinc/84/27/01/524842701.db2.gz SMJWFWXIGJENIN-LGMDPLHJSA-N -1 0 433.489 3.601 50 10 IHCARM Cc1c(/C=C2/C(=O)N(C(C)(C)C)C(=O)N=C2[O-])c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000008741232 525519861 /nfs/dbraw/zinc/51/98/61/525519861.db2.gz GGUMEARDDSFIEN-LDADJPATSA-N -1 0 449.507 3.901 50 10 biogenic IHCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000001214893 536632442 /nfs/dbraw/zinc/63/24/42/536632442.db2.gz HJNRQVYZTJIOHC-MHWRWJLKSA-N -1 0 429.270 3.741 50 10 IHCARM COc1cc(Br)cc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)c1O ZINC000015799740 556552371 /nfs/dbraw/zinc/55/23/71/556552371.db2.gz UYDUEDPSEYLRAT-AUWJEWJLSA-N -1 0 449.282 3.944 50 10 IHCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(CCC2=CCCCC2)C1=O ZINC000001155400 557119403 /nfs/dbraw/zinc/11/94/03/557119403.db2.gz UCKAXDRRFQUIPD-FOWTUZBSSA-N -1 0 433.302 3.810 50 10 IHCARM CCOc1c(Br)cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000097990676 557186697 /nfs/dbraw/zinc/18/66/97/557186697.db2.gz BUIFJLIGYGMCFW-XYOKQWHBSA-N -1 0 446.344 3.532 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)ccc1O ZINC000015769085 557463669 /nfs/dbraw/zinc/46/36/69/557463669.db2.gz SIWFKVPIXBRIKM-IZZDOVSWSA-N -1 0 440.761 3.739 50 10 IHCARM O=C([O-])COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 ZINC000016226279 557471192 /nfs/dbraw/zinc/47/11/92/557471192.db2.gz MIHSRGPYRRFFSS-UHFFFAOYSA-N -1 0 442.427 3.733 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000016156614 557472041 /nfs/dbraw/zinc/47/20/41/557472041.db2.gz CEQNDDDQWIVFGV-KPKJPENVSA-N -1 0 432.186 3.570 50 10 IHCARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)c(C)c(C)c2[O-])cc1 ZINC000003620778 568751802 /nfs/dbraw/zinc/75/18/02/568751802.db2.gz QBCJQRVURNOEIA-UHFFFAOYSA-N -1 0 447.534 3.651 50 10 IHCARM COc1ccc(Oc2coc3c(ccc([O-])c3C[N@@H+]3CCC[C@@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993347 569355873 /nfs/dbraw/zinc/35/58/73/569355873.db2.gz SXFAOFKDYGFXKP-CQSZACIVSA-N -1 0 425.437 3.596 50 10 IHCARM COC(=O)C[C@H](c1ccc(O)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220999 569386782 /nfs/dbraw/zinc/38/67/82/569386782.db2.gz SPVFCMLMVCFANP-MRXNPFEDSA-N -1 0 448.427 3.977 50 10 biogenic IHCARM Cc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1 ZINC000096221347 569386873 /nfs/dbraw/zinc/38/68/73/569386873.db2.gz YMFWJLFMOFEHMW-NSHDSACASA-N -1 0 436.372 3.625 50 10 biogenic IHCARM O=c1[nH]c2cc3c(cc2cc1-c1c2c[nH]nc2nc2c4ccc(O)c([O-])c4oc21)OCO3 ZINC000217918272 569454946 /nfs/dbraw/zinc/45/49/46/569454946.db2.gz HVHIBBMKALYBJG-UHFFFAOYSA-N -1 0 428.360 3.506 50 10 biogenic IHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000009424190 569533073 /nfs/dbraw/zinc/53/30/73/569533073.db2.gz VXSXYAUQUSNESD-QPEQYQDCSA-N -1 0 428.217 3.736 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001176837 132238375 /nfs/dbraw/zinc/23/83/75/132238375.db2.gz UAOWGGVBPRFYLU-FOWTUZBSSA-N -1 0 444.285 3.699 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001206142 132239628 /nfs/dbraw/zinc/23/96/28/132239628.db2.gz WNJFLZBKDAPGCQ-NTUHNPAUSA-N -1 0 431.788 3.772 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1C ZINC000001211554 132239872 /nfs/dbraw/zinc/23/98/72/132239872.db2.gz JLYMWRRKNZVSKF-GDNBJRDFSA-N -1 0 429.270 3.741 50 10 IHCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)c1 ZINC000008454161 132282288 /nfs/dbraw/zinc/28/22/88/132282288.db2.gz WMZMAWHNCJRGFQ-CIAFOILYSA-N -1 0 446.532 3.719 50 10 IHCARM CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000008843025 132295924 /nfs/dbraw/zinc/29/59/24/132295924.db2.gz LATNMCFFYXOVCS-ZHZULCJRSA-N -1 0 434.496 3.855 50 10 IHCARM CCc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3cccnc3)c2C)C(=O)[N-]C1=S ZINC000009353264 132314221 /nfs/dbraw/zinc/31/42/21/132314221.db2.gz RVTVQLLZGCIFNC-MOSHPQCFSA-N -1 0 430.533 3.883 50 10 IHCARM Cc1cccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000013686948 132353500 /nfs/dbraw/zinc/35/35/00/132353500.db2.gz WJWPMUCYGWEVSM-QNGOZBTKSA-N -1 0 433.439 3.681 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1OC ZINC000035331236 520626885 /nfs/dbraw/zinc/62/68/85/520626885.db2.gz SCAQZLYXNQEWGV-XYOKQWHBSA-N -1 0 446.344 3.532 50 10 IHCARM CCOc1cc2c(cc1/C=C1\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C1=O)OCO2 ZINC000001133071 520789162 /nfs/dbraw/zinc/78/91/62/520789162.db2.gz JXKCSCYEWXPJSK-NTUHNPAUSA-N -1 0 444.896 3.607 50 10 IHCARM CCn1c(C)cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1C ZINC000001134862 523126195 /nfs/dbraw/zinc/12/61/95/523126195.db2.gz IMLDBRWECBOTAQ-CXUHLZMHSA-N -1 0 432.343 3.719 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C)cc3C)C(=O)[N-]C2=S)cc1 ZINC000001163547 536656804 /nfs/dbraw/zinc/65/68/04/536656804.db2.gz ISWUVZPVTXIHHQ-XSFVSMFZSA-N -1 0 431.517 3.934 50 10 IHCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OCC)c1 ZINC000001198338 555677649 /nfs/dbraw/zinc/67/76/49/555677649.db2.gz HKMBHPJHKJHZMN-BOPFTXTBSA-N -1 0 430.913 3.969 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc1OC ZINC000001815055 555718464 /nfs/dbraw/zinc/71/84/64/555718464.db2.gz FDLZXRWZCRWRLH-GQVHDAKQSA-N -1 0 427.569 3.501 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000002997855 555876662 /nfs/dbraw/zinc/87/66/62/555876662.db2.gz GLIAUMJOXWWXOY-WOJGMQOQSA-N -1 0 429.519 3.950 50 10 IHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000003641482 555943322 /nfs/dbraw/zinc/94/33/22/555943322.db2.gz KFEZQPNUNWFCDJ-QFIPXVFZSA-N -1 0 436.537 3.521 50 10 IHCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)ccc1O ZINC000003865386 555949813 /nfs/dbraw/zinc/94/98/13/555949813.db2.gz DALIZPZLGJRGJJ-XNTDXEJSSA-N -1 0 448.547 3.772 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000002978818 556153592 /nfs/dbraw/zinc/15/35/92/556153592.db2.gz VEDZYRAAGAMWHG-CPNJWEJPSA-N -1 0 437.908 3.971 50 10 IHCARM O=C([O-])CCCN1C(=O)/C(=C\c2cc3cc4c(cc3nc2Cl)OCO4)SC1=S ZINC000013691934 556281430 /nfs/dbraw/zinc/28/14/30/556281430.db2.gz MGRJXQIISCOLAP-MKMNVTDBSA-N -1 0 436.898 3.683 50 10 IHCARM O=C([O-])c1cc(O)ccc1NC(=O)CCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000013575818 556525878 /nfs/dbraw/zinc/52/58/78/556525878.db2.gz QAWMLOXTYFEGIH-GZTJUZNOSA-N -1 0 442.518 3.711 50 10 IHCARM COc1cccc(OCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000013809718 556744126 /nfs/dbraw/zinc/74/41/26/556744126.db2.gz HJPLVLMFYXESTH-KQWNVCNZSA-N -1 0 430.460 3.614 50 10 IHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000013424486 557322860 /nfs/dbraw/zinc/32/28/60/557322860.db2.gz OGEJQLBTZOJZEI-ZROIWOOFSA-N -1 0 441.783 3.763 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1 ZINC000015837547 557467867 /nfs/dbraw/zinc/46/78/67/557467867.db2.gz GNUPCFPJNUYPJB-DEDYPNTBSA-N -1 0 432.407 3.777 50 10 IHCARM O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036091720 563090919 /nfs/dbraw/zinc/09/09/19/563090919.db2.gz VASQJKRDMQTYOT-GDNBJRDFSA-N -1 0 449.535 3.982 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000001236401 568769232 /nfs/dbraw/zinc/76/92/32/568769232.db2.gz HQGKNONFPTVCHD-PWDRBQJJSA-N -1 0 429.519 3.601 50 10 IHCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1O ZINC000013914928 569157468 /nfs/dbraw/zinc/15/74/68/569157468.db2.gz IODFBRODLWJLAK-AUWJEWJLSA-N -1 0 431.242 3.668 50 10 IHCARM CCOc1cc([C@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2[O-])ccc1O ZINC000020032747 569332580 /nfs/dbraw/zinc/33/25/80/569332580.db2.gz OBMJSXQKSFBKLY-IBGZPJMESA-N -1 0 425.441 3.815 50 10 IHCARM Cc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1 ZINC000096221349 569386868 /nfs/dbraw/zinc/38/68/68/569386868.db2.gz YMFWJLFMOFEHMW-LLVKDONJSA-N -1 0 436.372 3.625 50 10 biogenic IHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)ccc1O ZINC000038168090 569462245 /nfs/dbraw/zinc/46/22/45/569462245.db2.gz UZVWFYFKOBMNOU-WDZFZDKYSA-N -1 0 432.816 3.578 50 10 IHCARM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000008819314 569477065 /nfs/dbraw/zinc/47/70/65/569477065.db2.gz DZCRXBDNPYVKLH-ATVHPVEESA-N -1 0 442.518 3.623 50 10 IHCARM CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)c1 ZINC000009355101 569525193 /nfs/dbraw/zinc/52/51/93/569525193.db2.gz WMZMAWHNCJRGFQ-MTJSOVHGSA-N -1 0 446.532 3.719 50 10 IHCARM COc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000001153915 132237616 /nfs/dbraw/zinc/23/76/16/132237616.db2.gz XMAHVTQDZADVPM-NTEUORMPSA-N -1 0 446.213 3.873 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000002119688 132248051 /nfs/dbraw/zinc/24/80/51/132248051.db2.gz RIKZNSVYMMYTKW-LDADJPATSA-N -1 0 427.888 3.861 50 10 IHCARM Cc1c(Cl)cccc1N1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)[N-]C1=S ZINC000009263205 132311720 /nfs/dbraw/zinc/31/17/20/132311720.db2.gz DHUBXWWPKWETJD-ATVHPVEESA-N -1 0 437.908 3.976 50 10 IHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000013786238 132354516 /nfs/dbraw/zinc/35/45/16/132354516.db2.gz WMWDJEYZMBZGDE-VXLYETTFSA-N -1 0 447.422 3.833 50 10 IHCARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cs1)c1ccc(C)c(C)c1 ZINC000012891623 519473732 /nfs/dbraw/zinc/47/37/32/519473732.db2.gz BKAOCHGCAFKHCT-CHHVJCJISA-N -1 0 447.563 3.730 50 10 IHCARM COc1cc(OC)c([C@@H]2CC(c3c(C)cc4oc(=O)c(C)c(C)c4c3[O-])=NN2)cc1OC ZINC000012323059 522831182 /nfs/dbraw/zinc/83/11/82/522831182.db2.gz QYGYLQGCOIISPM-HNNXBMFYSA-N -1 0 438.480 3.888 50 10 IHCARM COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000033373178 523413233 /nfs/dbraw/zinc/41/32/33/523413233.db2.gz MQSLIGKXNJPGNP-GZTJUZNOSA-N -1 0 442.518 3.623 50 10 IHCARM COCC[NH+](CCOC)Cc1c([O-])ccc2c([O-])c(-c3ccc(Cl)cc3)c(=O)oc21 ZINC000020646918 523716066 /nfs/dbraw/zinc/71/60/66/523716066.db2.gz YTUMBWCXQQAZPJ-UHFFFAOYSA-N -1 0 433.888 3.619 50 10 IHCARM O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc([O-])c(CN3CCOCC3)c2o1 ZINC000020611369 527472841 /nfs/dbraw/zinc/47/28/41/527472841.db2.gz BMMQZOXLNLHZPI-UHFFFAOYSA-N -1 0 439.851 3.758 50 10 biogenic IHCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(C(C)C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000000661853 536658387 /nfs/dbraw/zinc/65/83/87/536658387.db2.gz JGHYNBKJFJKOBJ-LICLKQGHSA-N -1 0 427.526 3.534 50 10 IHCARM Cc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2[O-])cc1 ZINC000002867982 555848399 /nfs/dbraw/zinc/84/83/99/555848399.db2.gz JUMCYIXYXWDWCY-UHFFFAOYSA-N -1 0 437.926 3.988 50 10 IHCARM COc1ccccc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c1C ZINC000004108453 555963134 /nfs/dbraw/zinc/96/31/34/555963134.db2.gz VVOGXNSLSIHSDR-XSFVSMFZSA-N -1 0 429.476 3.765 50 10 IHCARM COc1ccc(OCCOc2ccc(C)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013943351 556340717 /nfs/dbraw/zinc/34/07/17/556340717.db2.gz PHTYOXOMTKTOFO-HAVVHWLPSA-N -1 0 444.487 3.923 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000013606953 556532994 /nfs/dbraw/zinc/53/29/94/556532994.db2.gz WJWBVNIJPMKGJW-BOPFTXTBSA-N -1 0 426.519 3.923 50 10 IHCARM COc1ccc([C@@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1OC ZINC000016213907 556591446 /nfs/dbraw/zinc/59/14/46/556591446.db2.gz JQBGJAMGONLECO-LJQANCHMSA-N -1 0 425.441 3.727 50 10 IHCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1Cl ZINC000027501183 557263154 /nfs/dbraw/zinc/26/31/54/557263154.db2.gz KEABDKRVVAAOPB-ZSOIEALJSA-N -1 0 434.721 3.938 50 10 IHCARM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000027530383 557263741 /nfs/dbraw/zinc/26/37/41/557263741.db2.gz GSJZTTXJKPJHSM-JXCQQFQQSA-N -1 0 425.528 3.557 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1 ZINC000004109097 568775641 /nfs/dbraw/zinc/77/56/41/568775641.db2.gz LGVVQGLKSKDKPZ-WOJGMQOQSA-N -1 0 429.519 3.950 50 10 IHCARM COc1cc(Br)cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c1O ZINC000032099381 568780631 /nfs/dbraw/zinc/78/06/31/568780631.db2.gz NTOIZXBONWOFCA-MLPAPPSSSA-N -1 0 437.677 3.587 50 10 IHCARM CCOc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000020239030 569357590 /nfs/dbraw/zinc/35/75/90/569357590.db2.gz KKNDCMWAEOJKFR-NVNXTCNLSA-N -1 0 434.451 3.539 50 10 IHCARM O=C1C[C@H](c2ccccc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222203 569387048 /nfs/dbraw/zinc/38/70/48/569387048.db2.gz KPTDQKDZBLTDIX-CYBMUJFWSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM O=C1C[C@H](c2cccs2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222733 569387193 /nfs/dbraw/zinc/38/71/93/569387193.db2.gz KHWUNENUUPWPCU-SNVBAGLBSA-N -1 0 438.413 3.785 50 10 biogenic IHCARM O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008819239 569477071 /nfs/dbraw/zinc/47/70/71/569477071.db2.gz VNUPVFQCXOYKLL-SXGWCWSVSA-N -1 0 447.469 3.670 50 10 IHCARM CN1CCN(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)CC1 ZINC000009420955 569532696 /nfs/dbraw/zinc/53/26/96/569532696.db2.gz LQBWCUHSAMNCCM-MSUUIHNZSA-N -1 0 427.636 3.531 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)C(=O)[N-]C2=S)cc1 ZINC000009425286 569533220 /nfs/dbraw/zinc/53/32/20/569533220.db2.gz GJRXANRCAKBTGI-QNGOZBTKSA-N -1 0 447.560 3.615 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C2=O)cc1 ZINC000001203802 132239670 /nfs/dbraw/zinc/23/96/70/132239670.db2.gz FAMMZOFZBAARGY-ZHZULCJRSA-N -1 0 437.496 3.607 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1 ZINC000001203938 132239688 /nfs/dbraw/zinc/23/96/88/132239688.db2.gz AOBLHCMYBCLMQH-OQLLNIDSSA-N -1 0 441.396 3.517 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000002422141 132254162 /nfs/dbraw/zinc/25/41/62/132254162.db2.gz HLXDQUHUZRNGLV-NDENLUEZSA-N -1 0 435.480 3.770 50 10 IHCARM Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000003463436 132265771 /nfs/dbraw/zinc/26/57/71/132265771.db2.gz NOGDLBQBZWZIAJ-UNOMPAQXSA-N -1 0 449.898 3.780 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000013512639 132349103 /nfs/dbraw/zinc/34/91/03/132349103.db2.gz HLXDQUHUZRNGLV-UDWIEESQSA-N -1 0 435.480 3.770 50 10 IHCARM CCOc1ccc(N2C(=O)C(=CNc3ccc(N(CC)CC)cc3)C(=O)[N-]C2=S)cc1 ZINC000013809760 132354695 /nfs/dbraw/zinc/35/46/95/132354695.db2.gz WHTGBKCEMPNUMV-HMMYKYKNSA-N -1 0 438.553 3.675 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000012419565 521954603 /nfs/dbraw/zinc/95/46/03/521954603.db2.gz VKGXYFYXKCMIJM-RQZCQDPDSA-N -1 0 433.482 3.699 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC ZINC000001125908 521961797 /nfs/dbraw/zinc/96/17/97/521961797.db2.gz KEVMDGHFUSXAIN-MDWZMJQESA-N -1 0 446.912 3.506 50 10 IHCARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000009435804 536659313 /nfs/dbraw/zinc/65/93/13/536659313.db2.gz LMADXHKGRZXCOQ-ATVHPVEESA-N -1 0 449.444 3.695 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(OC)c1OC ZINC000001916890 555724770 /nfs/dbraw/zinc/72/47/70/555724770.db2.gz IVQFOPBPIIFIPF-RVDMUPIBSA-N -1 0 425.528 3.559 50 10 IHCARM O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002278532 555764983 /nfs/dbraw/zinc/76/49/83/555764983.db2.gz RMLGFCRZXIMZBO-NTEUORMPSA-N -1 0 429.928 3.689 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1 ZINC000002303586 555766837 /nfs/dbraw/zinc/76/68/37/555766837.db2.gz FGQBCVOAOSUATK-PGMHBOJBSA-N -1 0 430.460 3.614 50 10 IHCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=O)NC2=O)c(C)c1 ZINC000002672426 556118370 /nfs/dbraw/zinc/11/83/70/556118370.db2.gz OKZWSWQZDPHHJQ-UHFFFAOYSA-N -1 0 444.491 3.776 50 10 IHCARM COc1ccc(CCN2C(=O)/C(=C\c3ccccc3C(=O)[O-])SC2=S)cc1OC ZINC000008648720 556196235 /nfs/dbraw/zinc/19/62/35/556196235.db2.gz NDZPMHAAMFXCHA-LDADJPATSA-N -1 0 429.519 3.846 50 10 IHCARM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c2C)c1 ZINC000009264940 556270804 /nfs/dbraw/zinc/27/08/04/556270804.db2.gz FLIBSOVBJYFBFA-LICLKQGHSA-N -1 0 444.534 3.557 50 10 IHCARM COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C ZINC000016575602 556615838 /nfs/dbraw/zinc/61/58/38/556615838.db2.gz QTARTDYWWBHVKC-LFIBNONCSA-N -1 0 430.913 3.967 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1Cl ZINC000017057562 556654598 /nfs/dbraw/zinc/65/45/98/556654598.db2.gz WDCMXMUOQYCORF-QPEQYQDCSA-N -1 0 446.843 3.881 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000206330638 556750914 /nfs/dbraw/zinc/75/09/14/556750914.db2.gz JGNFLSPIIMNAGC-KGENOOAVSA-N -1 0 442.471 3.993 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000033149448 556878554 /nfs/dbraw/zinc/87/85/54/556878554.db2.gz HEANTMCCJAQCFA-ZSOIEALJSA-N -1 0 431.242 3.973 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000001175722 557120081 /nfs/dbraw/zinc/12/00/81/557120081.db2.gz RYTXVGMVQZQKPF-WUXMJOGZSA-N -1 0 432.186 3.570 50 10 IHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O ZINC000015836267 557467523 /nfs/dbraw/zinc/46/75/23/557467523.db2.gz YOTOLDMPVDKGKC-AWNIVKPZSA-N -1 0 431.788 3.859 50 10 IHCARM Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000008974221 562966430 /nfs/dbraw/zinc/96/64/30/562966430.db2.gz NYMGZFXBDHNNOY-UHFFFAOYSA-N -1 0 448.478 3.740 50 10 IHCARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccccc3)c2C)cc1 ZINC000001050213 568654507 /nfs/dbraw/zinc/65/45/07/568654507.db2.gz CUMDRNRQHSWKIE-UHFFFAOYSA-N -1 0 447.534 3.651 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)SC1=S ZINC000001156636 568663724 /nfs/dbraw/zinc/66/37/24/568663724.db2.gz VTHWHKRUMGYROA-OQLLNIDSSA-N -1 0 433.894 3.845 50 10 IHCARM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000001176565 568735812 /nfs/dbraw/zinc/73/58/12/568735812.db2.gz FDCWYHKJDZJOSN-BOPFTXTBSA-N -1 0 426.519 3.787 50 10 IHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000002774566 568789195 /nfs/dbraw/zinc/78/91/95/568789195.db2.gz LTDJMUWIZRBDNP-UHFFFAOYSA-N -1 0 435.263 3.721 50 10 IHCARM CC(C)(C)c1ccc(C(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001117433 569176746 /nfs/dbraw/zinc/17/67/46/569176746.db2.gz IQYFZDPPTRYJON-UHFFFAOYSA-N -1 0 426.856 3.606 50 10 IHCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)SC1=S ZINC000002533629 569180944 /nfs/dbraw/zinc/18/09/44/569180944.db2.gz GPGHEYCNPPFKFN-WJDWOHSUSA-N -1 0 425.491 3.808 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000094992773 569355741 /nfs/dbraw/zinc/35/57/41/569355741.db2.gz DZDKYNHKCLVEBD-UYRXBGFRSA-N -1 0 443.546 3.993 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(OCCOCCOc2ccccc2)cc1 ZINC000009186668 569510278 /nfs/dbraw/zinc/51/02/78/569510278.db2.gz GONGUHMZSFUCMX-CLCOLTQESA-N -1 0 444.487 3.622 50 10 IHCARM O=C([O-])[C@@H]1CCCCN1C(=O)CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009302908 569520964 /nfs/dbraw/zinc/52/09/64/569520964.db2.gz LDCHOQJWUHDAGV-WSTOHFRZSA-N -1 0 436.555 3.507 50 10 IHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009310289 569521692 /nfs/dbraw/zinc/52/16/92/569521692.db2.gz FOUZVZIDMYEFOJ-UHFFFAOYSA-N -1 0 435.263 3.721 50 10 IHCARM CC[C@H]1CCc2c(sc([N-]S(=O)(=O)c3ccc(Br)cc3)c2C(N)=O)C1 ZINC000006156130 193886434 /nfs/dbraw/zinc/88/64/34/193886434.db2.gz DBIVQGSRBPOIKW-JTQLQIEISA-N -1 0 443.388 3.925 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000001187116 132239031 /nfs/dbraw/zinc/23/90/31/132239031.db2.gz YILSLLRZHBFLIY-FYJGNVAPSA-N -1 0 446.532 3.719 50 10 IHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008990087 132299551 /nfs/dbraw/zinc/29/95/51/132299551.db2.gz YTGJQPQLOWBTCT-BKUYFWCQSA-N -1 0 444.447 3.977 50 10 IHCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(N)=O)cc4)c3=O)n2)cc1 ZINC000012275695 523164405 /nfs/dbraw/zinc/16/44/05/523164405.db2.gz NHSQUGIDKLBUBO-GEJZQBIKSA-N -1 0 434.481 3.793 50 10 IHCARM O=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000035147823 527045105 /nfs/dbraw/zinc/04/51/05/527045105.db2.gz HKMVRNLKLNXWRX-LDADJPATSA-N -1 0 444.900 3.746 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCCCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009360345 536658210 /nfs/dbraw/zinc/65/82/10/536658210.db2.gz BXJPZVBCCIGFPY-LTGZKZEYSA-N -1 0 435.549 3.907 50 10 IHCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c1O ZINC000000669289 555530227 /nfs/dbraw/zinc/53/02/27/555530227.db2.gz NTOIZXBONWOFCA-AWNIVKPZSA-N -1 0 437.677 3.587 50 10 IHCARM COc1ccc(OC)c(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c1 ZINC000013787813 556309449 /nfs/dbraw/zinc/30/94/49/556309449.db2.gz YIWRFUMVIGXLOU-UWCCDQBKSA-N -1 0 429.519 3.601 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000013798683 556309790 /nfs/dbraw/zinc/30/97/90/556309790.db2.gz AZYMMOXNZWJTJX-ATVHPVEESA-N -1 0 426.519 3.923 50 10 IHCARM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2)cc1 ZINC000014253376 556409845 /nfs/dbraw/zinc/40/98/45/556409845.db2.gz ABENHAQLJMKKET-UHFFFAOYSA-N -1 0 438.477 3.875 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000015012636 556483746 /nfs/dbraw/zinc/48/37/46/556483746.db2.gz FLDDQXSSLPIEEH-ODLFYWEKSA-N -1 0 445.500 3.654 50 10 IHCARM O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000015230942 556512951 /nfs/dbraw/zinc/51/29/51/556512951.db2.gz WLBRBYWFYFMMAO-ZROIWOOFSA-N -1 0 429.928 3.689 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)ccc1OCC(C)C ZINC000016265478 556595392 /nfs/dbraw/zinc/59/53/92/556595392.db2.gz SPOSOEWZRFAMML-YVLHZVERSA-N -1 0 445.313 3.954 50 10 IHCARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(F)c(Cl)c4)C3=O)o2)c1 ZINC000096602262 556837787 /nfs/dbraw/zinc/83/77/87/556837787.db2.gz VZKDMLAGSWSZCS-LFIBNONCSA-N -1 0 440.814 3.987 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(c3ccc(CC(=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000027530311 557263793 /nfs/dbraw/zinc/26/37/93/557263793.db2.gz BRTIAQPQSCITFY-LICLKQGHSA-N -1 0 445.518 3.745 50 10 IHCARM Cc1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1Cl ZINC000033334435 557333463 /nfs/dbraw/zinc/33/34/63/557333463.db2.gz MBPVLCWVXFIYTE-PTNGSMBKSA-N -1 0 431.901 3.750 50 10 IHCARM COc1cc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc(OC)c1OC ZINC000001260463 562921016 /nfs/dbraw/zinc/92/10/16/562921016.db2.gz PPRLZVJEAMTNQI-ZFOVBUMHSA-N -1 0 445.518 3.740 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1ccccc1 ZINC000003667039 568753935 /nfs/dbraw/zinc/75/39/35/568753935.db2.gz IQLFRFPTUNNCGC-GZTJUZNOSA-N -1 0 443.502 3.590 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000001236399 568769228 /nfs/dbraw/zinc/76/92/28/568769228.db2.gz HQGKNONFPTVCHD-BRYHAGSVSA-N -1 0 429.519 3.601 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCCc1ccccc1 ZINC000001281930 568776314 /nfs/dbraw/zinc/77/63/14/568776314.db2.gz MLGAHAMBABAKKU-PDGQHHTCSA-N -1 0 429.519 3.603 50 10 IHCARM CC(C)C(=O)Nc1nc2cc([N-]S(=O)(=O)c3cccc4nsnc43)ccc2s1 ZINC000015870307 568851765 /nfs/dbraw/zinc/85/17/65/568851765.db2.gz JDKGMFKQZFGZFE-UHFFFAOYSA-N -1 0 433.540 3.696 50 10 IHCARM CCN1C(=O)C(=Cc2ccc(-c3cc(Cl)ccc3C(=O)[O-])o2)C(=O)N(CC)C1=S ZINC000002220932 569204493 /nfs/dbraw/zinc/20/44/93/569204493.db2.gz QQWLAWFUUYQHKP-UHFFFAOYSA-N -1 0 432.885 3.677 50 10 IHCARM O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)ccc1O ZINC000009302831 569520910 /nfs/dbraw/zinc/52/09/10/569520910.db2.gz PXIJCVJOKKLMMU-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3OC(C)C)C(=O)[N-]C2=S)cc1 ZINC000001163680 132237954 /nfs/dbraw/zinc/23/79/54/132237954.db2.gz LFODACYTHSSFEU-QGOAFFKASA-N -1 0 440.521 3.712 50 10 IHCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000001201259 132239375 /nfs/dbraw/zinc/23/93/75/132239375.db2.gz SKZABYNDFCPDGT-RGEXLXHISA-N -1 0 430.416 3.790 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000001206498 132239700 /nfs/dbraw/zinc/23/97/00/132239700.db2.gz BLPFROWCILVEIZ-DHDCSXOGSA-N -1 0 426.295 3.762 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000002979998 132259911 /nfs/dbraw/zinc/25/99/11/132259911.db2.gz IZKRCYVUWSCHGK-AQTBWJFISA-N -1 0 436.265 3.906 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000006508354 132277605 /nfs/dbraw/zinc/27/76/05/132277605.db2.gz XQBSJKLIHZQSHG-WJDWOHSUSA-N -1 0 431.311 3.679 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000008985887 132299558 /nfs/dbraw/zinc/29/95/58/132299558.db2.gz WPZVUAVGZQBABK-UNOMPAQXSA-N -1 0 434.496 3.768 50 10 IHCARM CCCC[C@@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000020841646 521035665 /nfs/dbraw/zinc/03/56/65/521035665.db2.gz RVFWGDGROPPTRP-TVJQZGFISA-N -1 0 445.560 3.765 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000022215887 523417116 /nfs/dbraw/zinc/41/71/16/523417116.db2.gz SDDOFGDPZBILAQ-XNTDXEJSSA-N -1 0 431.311 3.597 50 10 IHCARM COc1ccc(N2CCN([C@H](c3sc4ncnn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000022609746 524434542 /nfs/dbraw/zinc/43/45/42/524434542.db2.gz POLUYTDERRYASW-IBGZPJMESA-N -1 0 439.516 3.556 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001195158 536598163 /nfs/dbraw/zinc/59/81/63/536598163.db2.gz LMHISXYJLXNZJA-NTEUORMPSA-N -1 0 431.311 3.597 50 10 IHCARM CCCOc1ccccc1/C=C1/C(=O)[N-]N(c2ccc(I)cc2)C1=O ZINC000013562080 556517903 /nfs/dbraw/zinc/51/79/03/556517903.db2.gz VFXAKSVLWISALV-VBKFSLOCSA-N -1 0 448.260 3.541 50 10 IHCARM CCOc1ccc(/C=C2/SC(=S)N([C@H](CCSC)C(=O)[O-])C2=O)cc1OC ZINC000032694327 556546602 /nfs/dbraw/zinc/54/66/02/556546602.db2.gz FDLZXRWZCRWRLH-JXCQQFQQSA-N -1 0 427.569 3.501 50 10 IHCARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1O ZINC000016671365 556621649 /nfs/dbraw/zinc/62/16/49/556621649.db2.gz BJFPVIQMILTMKO-SDQBBNPISA-N -1 0 428.069 3.923 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1 ZINC000033039573 556731219 /nfs/dbraw/zinc/73/12/19/556731219.db2.gz SOUBJJYRGSFSAY-QPEQYQDCSA-N -1 0 447.241 3.679 50 10 IHCARM Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)no1 ZINC000001895811 562925291 /nfs/dbraw/zinc/92/52/91/562925291.db2.gz OMTLPFRFCCMSFI-UHFFFAOYSA-N -1 0 448.555 3.998 50 10 aggregator IHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000001146508 568662345 /nfs/dbraw/zinc/66/23/45/568662345.db2.gz FZDSRPKOEBQXPJ-QPEQYQDCSA-N -1 0 437.677 3.668 50 10 IHCARM COc1cccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000001830874 568915933 /nfs/dbraw/zinc/91/59/33/568915933.db2.gz HJPLVLMFYXESTH-XQNSMLJCSA-N -1 0 430.460 3.614 50 10 IHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(F)c(Cl)c4)C3=O)o2)cc1 ZINC000002309350 569272197 /nfs/dbraw/zinc/27/21/97/569272197.db2.gz ODMVCNLAZNJRCF-LFIBNONCSA-N -1 0 440.814 3.987 50 10 IHCARM CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CCOc3ccccc3Cl)c3ccccc23)C1=O ZINC000002315587 569272441 /nfs/dbraw/zinc/27/24/41/569272441.db2.gz BIKMUFZGQYTXEI-GHRIWEEISA-N -1 0 437.883 3.855 50 10 IHCARM COC(=O)C[C@H](c1cccc(O)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221901 569387107 /nfs/dbraw/zinc/38/71/07/569387107.db2.gz CUUHNHMOQUIBCP-MRXNPFEDSA-N -1 0 448.427 3.977 50 10 biogenic IHCARM COC(=O)C[C@H](c1ccncc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222354 569387166 /nfs/dbraw/zinc/38/71/66/569387166.db2.gz RPQTXTAZFYLFQO-OAHLLOKOSA-N -1 0 433.416 3.667 50 10 biogenic IHCARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2c3ccccc3[nH]c2C(=O)OC)C1=O ZINC000096592599 569401935 /nfs/dbraw/zinc/40/19/35/569401935.db2.gz HUHMZPWLQPYRRI-NTCAYCPXSA-N -1 0 433.420 3.860 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1 ZINC000002993644 569435032 /nfs/dbraw/zinc/43/50/32/569435032.db2.gz BVOKLSUSJNRCBP-CJLVFECKSA-N -1 0 445.431 3.514 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001201635 132239427 /nfs/dbraw/zinc/23/94/27/132239427.db2.gz ZXWDSLASBHPQHF-CPNJWEJPSA-N -1 0 432.392 3.901 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1c[nH]c2ccc(Br)cc12 ZINC000002605257 132255287 /nfs/dbraw/zinc/25/52/87/132255287.db2.gz SYGXNPLPDNIYAW-VIZOYTHASA-N -1 0 428.217 3.940 50 10 IHCARM Cc1cc(C)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 ZINC000002831611 132257402 /nfs/dbraw/zinc/25/74/02/132257402.db2.gz XOAAXESTVUVNGO-YBEGLDIGSA-N -1 0 428.286 3.953 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(OC)c1 ZINC000009311831 132313424 /nfs/dbraw/zinc/31/34/24/132313424.db2.gz ASICCYJPJSNDGS-VBKFSLOCSA-N -1 0 427.501 3.512 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)c(Cl)c1 ZINC000009934514 132332057 /nfs/dbraw/zinc/33/20/57/132332057.db2.gz FVLCSRMDHQGSNL-SDQBBNPISA-N -1 0 437.702 3.639 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(O)c1 ZINC000012411678 520879562 /nfs/dbraw/zinc/87/95/62/520879562.db2.gz IUOXVRZBHDPMIZ-LICLKQGHSA-N -1 0 447.413 3.924 50 10 IHCARM COc1ccc(N2CCN([C@H](c3sc4ncnn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000022609608 524434632 /nfs/dbraw/zinc/43/46/32/524434632.db2.gz MRSDAVVGRSEULY-IBGZPJMESA-N -1 0 439.516 3.556 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000000678628 555536038 /nfs/dbraw/zinc/53/60/38/555536038.db2.gz UHHVSPAKYQQAPS-XDHOZWIPSA-N -1 0 448.450 3.883 50 10 IHCARM O=C([O-])c1cccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 ZINC000001186505 555674667 /nfs/dbraw/zinc/67/46/67/555674667.db2.gz OFZQHXJUMSLIOY-DHDCSXOGSA-N -1 0 432.910 3.878 50 10 IHCARM CCCCC1(COC(=O)CCC(=O)[O-])C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000003875039 555950201 /nfs/dbraw/zinc/95/02/01/555950201.db2.gz ONWXNHPOAGOMTG-UHFFFAOYSA-N -1 0 438.480 3.566 50 10 world IHCARM CCN1C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)N(CC)C1=S ZINC000004489076 555997196 /nfs/dbraw/zinc/99/71/96/555997196.db2.gz LPDPLCVRYMDGAB-UHFFFAOYSA-N -1 0 432.885 3.677 50 10 IHCARM COCCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002792950 556144581 /nfs/dbraw/zinc/14/45/81/556144581.db2.gz FNAMSUBVPTVJRK-CVEARBPZSA-N -1 0 435.542 3.816 50 10 IHCARM COc1ccc2cc(/C=C3/SC(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)c(=O)[nH]c2c1 ZINC000013725401 556292413 /nfs/dbraw/zinc/29/24/13/556292413.db2.gz RSBBENFQQSMOQH-RQZCQDPDSA-N -1 0 438.486 3.641 50 10 IHCARM COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000015010850 556483173 /nfs/dbraw/zinc/48/31/73/556483173.db2.gz JTEBWKYPKDPJFK-SXGWCWSVSA-N -1 0 432.479 3.719 50 10 IHCARM O=C(NN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl ZINC000013532821 556512595 /nfs/dbraw/zinc/51/25/95/556512595.db2.gz AVKVIDQMZOSMPL-RIYZIHGNSA-N -1 0 435.870 3.500 50 10 IHCARM CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000001152125 557119324 /nfs/dbraw/zinc/11/93/24/557119324.db2.gz OKKBIJRTGKWMPK-CPNJWEJPSA-N -1 0 437.883 3.855 50 10 IHCARM CC(=O)N1CCC(c2[nH][n-]c(=O)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000100238928 557254210 /nfs/dbraw/zinc/25/42/10/557254210.db2.gz ANYDVTCAGFFGTI-IWAQOYHBSA-N -1 0 449.355 3.921 50 10 IHCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100506624 557263076 /nfs/dbraw/zinc/26/30/76/557263076.db2.gz WAWNAFYHFWFTAD-GSWFEHRJSA-N -1 0 449.452 3.692 50 10 IHCARM COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C/c2ccccc2OCC(=O)[O-])cc1 ZINC000102036882 557312130 /nfs/dbraw/zinc/31/21/30/557312130.db2.gz LBZNTFMCYGHFML-RCCKNPSSSA-N -1 0 428.444 3.993 50 10 IHCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)c1 ZINC000015769206 557463690 /nfs/dbraw/zinc/46/36/90/557463690.db2.gz DIKNYWGELXXADR-CIAFOILYSA-N -1 0 430.464 3.554 50 10 IHCARM O=C([O-])[C@@H](Cc1ccccc1)[NH2+]Cc1c([O-])cc(O)c2c(=O)c(-c3ccc(F)cc3)coc12 ZINC000002100012 569179558 /nfs/dbraw/zinc/17/95/58/569179558.db2.gz YQNLTBIQEYMXGA-LJQANCHMSA-N -1 0 449.434 3.796 50 10 biogenic IHCARM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)c2ccccc21 ZINC000002401356 569299659 /nfs/dbraw/zinc/29/96/59/569299659.db2.gz AYNPWHRYLIQSBW-YVLHZVERSA-N -1 0 438.490 3.633 50 10 IHCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)coc32)CC1 ZINC000020150227 569336521 /nfs/dbraw/zinc/33/65/21/569336521.db2.gz WPKMXENBXGWCTD-UHFFFAOYSA-N -1 0 429.314 3.676 50 10 IHCARM CCN(CCNC(=O)c1c[n-]n2c1nc(C)c(Cc1ccccc1F)c2=O)c1ccccc1 ZINC000003025844 569436289 /nfs/dbraw/zinc/43/62/89/569436289.db2.gz CUSQWSSYWXXNNJ-UHFFFAOYSA-N -1 0 447.514 3.730 50 10 IHCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818986 569477026 /nfs/dbraw/zinc/47/70/26/569477026.db2.gz XMRFZDBGZDXGBX-WFSQQTBHSA-N -1 0 448.478 3.928 50 10 IHCARM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000008821595 569477131 /nfs/dbraw/zinc/47/71/31/569477131.db2.gz GSJZTTXJKPJHSM-GQVHDAKQSA-N -1 0 425.528 3.557 50 10 IHCARM Cc1cc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C)C3)ccc1Br ZINC000006152408 193886002 /nfs/dbraw/zinc/88/60/02/193886002.db2.gz FDZTWWJZJFJFMM-SECBINFHSA-N -1 0 443.388 3.844 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000000831353 132231406 /nfs/dbraw/zinc/23/14/06/132231406.db2.gz VVEWNYKEGJYYCH-LFIBNONCSA-N -1 0 445.269 3.523 50 10 IHCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001214163 132240070 /nfs/dbraw/zinc/24/00/70/132240070.db2.gz PILMFFOODRPNRV-GDNBJRDFSA-N -1 0 429.270 3.823 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1O ZINC000008767840 132293726 /nfs/dbraw/zinc/29/37/26/132293726.db2.gz YFVXDIVODWQEOF-VGOFMYFVSA-N -1 0 445.269 3.651 50 10 IHCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000009076621 132302220 /nfs/dbraw/zinc/30/22/20/132302220.db2.gz WXUUYLQOKYRHRL-DTQAZKPQSA-N -1 0 428.945 3.930 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009348605 132314242 /nfs/dbraw/zinc/31/42/42/132314242.db2.gz FLKDPUOGWPHJAL-WJDWOHSUSA-N -1 0 448.366 3.588 50 10 IHCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000009354911 132314263 /nfs/dbraw/zinc/31/42/63/132314263.db2.gz RVKSNXLGAPKSJD-QGOAFFKASA-N -1 0 428.945 3.930 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000016688962 520634886 /nfs/dbraw/zinc/63/48/86/520634886.db2.gz FTXYMACROFHGRX-WQRHYEAKSA-N -1 0 445.518 3.963 50 10 IHCARM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000022215846 523873285 /nfs/dbraw/zinc/87/32/85/523873285.db2.gz HTJMOHHCMQTVLL-RQZCQDPDSA-N -1 0 443.506 3.703 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000012868135 526091549 /nfs/dbraw/zinc/09/15/49/526091549.db2.gz ZUYRBGHWSOJHHD-PXLXIMEGSA-N -1 0 434.540 3.955 50 10 IHCARM COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000002968510 536633306 /nfs/dbraw/zinc/63/33/06/536633306.db2.gz FILLFOMEEHPILK-RIYZIHGNSA-N -1 0 446.213 3.873 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)cc1 ZINC000008968713 536656825 /nfs/dbraw/zinc/65/68/25/536656825.db2.gz IYIQCGXCTNUGLB-BKUYFWCQSA-N -1 0 431.448 3.679 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000001447280 555699301 /nfs/dbraw/zinc/69/93/01/555699301.db2.gz FIKHVWXQDCYKQF-UEIJICEPSA-N -1 0 443.546 3.991 50 10 IHCARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000008400719 556166224 /nfs/dbraw/zinc/16/62/24/556166224.db2.gz ZWBGDSBSNNQZDW-VAKHEIKFSA-N -1 0 429.450 3.941 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000016915763 556649102 /nfs/dbraw/zinc/64/91/02/556649102.db2.gz DZDKYNHKCLVEBD-CPNJWEJPSA-N -1 0 443.546 3.993 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(O)c1 ZINC000000706532 557140377 /nfs/dbraw/zinc/14/03/77/557140377.db2.gz IUOXVRZBHDPMIZ-YVLHZVERSA-N -1 0 447.413 3.924 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)C(=O)N1 ZINC000016267133 557154422 /nfs/dbraw/zinc/15/44/22/557154422.db2.gz CZKYVOXCZLAUPA-HSZRJFAPSA-N -1 0 436.471 3.792 50 10 IHCARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000033371437 557207422 /nfs/dbraw/zinc/20/74/22/557207422.db2.gz ZWBGDSBSNNQZDW-NJPLLEPOSA-N -1 0 429.450 3.941 50 10 IHCARM COc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c(OC)c1 ZINC000026771450 557247825 /nfs/dbraw/zinc/24/78/25/557247825.db2.gz ONIDHPRSLSTMSH-GYKGCMEESA-N -1 0 429.519 3.601 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(O)c1 ZINC000016676205 557475208 /nfs/dbraw/zinc/47/52/08/557475208.db2.gz BYQBLKLIKNFVQQ-GZTJUZNOSA-N -1 0 429.929 3.723 50 10 IHCARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226970051 557811520 /nfs/dbraw/zinc/81/15/20/557811520.db2.gz SIFVCQCQAKWGQN-YTFSRNRJSA-N -1 0 431.467 3.943 50 10 IHCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000020393966 563024754 /nfs/dbraw/zinc/02/47/54/563024754.db2.gz AICSDJFDILYFFN-UHFFFAOYSA-N -1 0 448.441 3.940 50 10 IHCARM COc1cccc(OCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000015769707 568822094 /nfs/dbraw/zinc/82/20/94/568822094.db2.gz OFKNBQOSENXWLJ-CJLVFECKSA-N -1 0 430.460 3.614 50 10 IHCARM O=C(Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccc(F)cc1 ZINC000016247720 568874955 /nfs/dbraw/zinc/87/49/55/568874955.db2.gz OABIKCZUYIPOPD-STZFKDTASA-N -1 0 444.418 3.707 50 10 IHCARM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc[nH]2)c([N+](=O)[O-])c1 ZINC000089434984 568924820 /nfs/dbraw/zinc/92/48/20/568924820.db2.gz BPQBSIFXDMEZOJ-UHFFFAOYSA-N -1 0 435.845 3.617 50 10 IHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc(O)cc2)CC(=O)O1 ZINC000096114889 569383015 /nfs/dbraw/zinc/38/30/15/569383015.db2.gz YFCGIFCOYFWNDZ-CQSZACIVSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM COC(=O)C[C@H]1c2cccnc2Oc2cc([O-])c3c(=O)c(-c4ccc(O)c(O)c4)coc3c21 ZINC000096115676 569383251 /nfs/dbraw/zinc/38/32/51/569383251.db2.gz KOVAYCPGHJYPEG-ZDUSSCGKSA-N -1 0 447.399 3.773 50 10 biogenic IHCARM O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)ccc1O ZINC000009046215 569498291 /nfs/dbraw/zinc/49/82/91/569498291.db2.gz QIZMGBFVRKEASX-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM O=C([O-])CN1C(=O)C(=C2SC(Nc3cc(Cl)cc(Cl)c3)=NC2=O)c2ccccc21 ZINC000009312057 569521890 /nfs/dbraw/zinc/52/18/90/569521890.db2.gz LBMOYNUGEMHNIO-NXVVXOECSA-N -1 0 448.287 3.877 50 10 IHCARM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(Br)cc43)CC2)cc1 ZINC000020719272 524431748 /nfs/dbraw/zinc/43/17/48/524431748.db2.gz KBSJUDPALMSJLK-FQEVSTJZSA-N -1 0 444.329 3.887 50 10 IHCARM COc1ccc(N2CCN([C@@H](c3sc4ncnn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000022609612 524431777 /nfs/dbraw/zinc/43/17/77/524431777.db2.gz MRSDAVVGRSEULY-LJQANCHMSA-N -1 0 439.516 3.556 50 10 IHCARM COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000014010788 536633404 /nfs/dbraw/zinc/63/34/04/536633404.db2.gz BYQZIGPBUYSORS-ZROIWOOFSA-N -1 0 435.661 3.778 50 10 IHCARM COc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OC)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000006645196 536657607 /nfs/dbraw/zinc/65/76/07/536657607.db2.gz YWDGUQLFZZHNBW-QPEQYQDCSA-N -1 0 437.304 3.842 50 10 IHCARM O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)=C([O-])N1c1ccccc1 ZINC000001131364 555644798 /nfs/dbraw/zinc/64/47/98/555644798.db2.gz CTFQRIJYJLCGSB-HEUOVEHFSA-N -1 0 428.922 3.873 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000001180510 555671363 /nfs/dbraw/zinc/67/13/63/555671363.db2.gz CRJFKKFABTUXTN-DHDCSXOGSA-N -1 0 432.910 3.878 50 10 IHCARM CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000002946659 555865370 /nfs/dbraw/zinc/86/53/70/555865370.db2.gz UIPUZDWBISFWKB-NVNXTCNLSA-N -1 0 435.841 3.898 50 10 IHCARM Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1 ZINC000003879185 555950432 /nfs/dbraw/zinc/95/04/32/555950432.db2.gz YKHGPGKCMQFZSK-UHFFFAOYSA-N -1 0 436.489 3.960 50 10 aggregator IHCARM COCCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002792947 556144732 /nfs/dbraw/zinc/14/47/32/556144732.db2.gz FNAMSUBVPTVJRK-JKSUJKDBSA-N -1 0 435.542 3.816 50 10 IHCARM CCOC(=O)COc1cccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000016264819 556595432 /nfs/dbraw/zinc/59/54/32/556595432.db2.gz JOATYNFZPGZHCB-LICLKQGHSA-N -1 0 443.502 3.733 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1 ZINC000033039574 556731301 /nfs/dbraw/zinc/73/13/01/556731301.db2.gz FGQBCVOAOSUATK-LTGZKZEYSA-N -1 0 430.460 3.614 50 10 IHCARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000019897224 556940273 /nfs/dbraw/zinc/94/02/73/556940273.db2.gz NJPQTDWQXSUAKN-HGYZZIEJSA-N -1 0 434.355 3.826 50 10 IHCARM CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc([N+](=O)[O-])ccc3[O-])N2C1=O ZINC000096179451 557182577 /nfs/dbraw/zinc/18/25/77/557182577.db2.gz ARYCFAVIZVGUAH-NQIIRXRSSA-N -1 0 434.452 3.860 50 10 IHCARM COc1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c(OC)c1 ZINC000026771451 557247747 /nfs/dbraw/zinc/24/77/47/557247747.db2.gz ONIDHPRSLSTMSH-YCPFAOKUSA-N -1 0 429.519 3.601 50 10 IHCARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000027530530 557263820 /nfs/dbraw/zinc/26/38/20/557263820.db2.gz ZRFFCFYMDAAFLL-LICLKQGHSA-N -1 0 442.518 3.623 50 10 IHCARM COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C/c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000102041358 557309123 /nfs/dbraw/zinc/30/91/23/557309123.db2.gz MWSZWFBFXBJFSU-PXLXIMEGSA-N -1 0 428.444 3.993 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1O ZINC000015837472 557467963 /nfs/dbraw/zinc/46/79/63/557467963.db2.gz MKICUHJJUNSXBN-DEDYPNTBSA-N -1 0 444.443 3.646 50 10 IHCARM CCOC(=O)c1c(C)c(C(=O)OC)sc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000044827037 557537378 /nfs/dbraw/zinc/53/73/78/557537378.db2.gz BVEXAWBRMLXWMC-PTNGSMBKSA-N -1 0 427.482 3.738 50 10 IHCARM NC(=O)CN(Cc1ccccc1)c1cccc([N-]S(=O)(=O)c2cc(F)ccc2Cl)c1 ZINC000225695305 557765321 /nfs/dbraw/zinc/76/53/21/557765321.db2.gz ZERJCSFBFFRCBB-UHFFFAOYSA-N -1 0 447.919 3.772 50 10 IHCARM CCOc1ccc(/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1OCC ZINC000002059244 568742562 /nfs/dbraw/zinc/74/25/62/568742562.db2.gz UTILPFVDJDVGAY-MHWRWJLKSA-N -1 0 431.286 3.708 50 10 IHCARM CCCC(=O)Nc1nc2cc([N-]S(=O)(=O)c3cccc4nsnc43)ccc2s1 ZINC000015870385 568851540 /nfs/dbraw/zinc/85/15/40/568851540.db2.gz SYPMXIRZCPMRER-UHFFFAOYSA-N -1 0 433.540 3.840 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)ccc1OC(C)C ZINC000027499779 569216517 /nfs/dbraw/zinc/21/65/17/569216517.db2.gz VIBSRYGUOQNRRX-CXUHLZMHSA-N -1 0 431.286 3.706 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O ZINC000027501202 569216575 /nfs/dbraw/zinc/21/65/75/569216575.db2.gz RLTYJNBTKLCFFM-XGICHPGQSA-N -1 0 437.677 3.587 50 10 IHCARM CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O ZINC000002314297 569272338 /nfs/dbraw/zinc/27/23/38/569272338.db2.gz IMYDDTZYWMFWIV-XDJHFCHBSA-N -1 0 447.491 3.601 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1 ZINC000013940154 569321752 /nfs/dbraw/zinc/32/17/52/569321752.db2.gz BVOKLSUSJNRCBP-JWGURIENSA-N -1 0 445.431 3.514 50 10 IHCARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CCN(C)CC3)c2oc1C(F)(F)F ZINC000019790367 569329270 /nfs/dbraw/zinc/32/92/70/569329270.db2.gz JIPZEFKYKRLIMW-UHFFFAOYSA-N -1 0 448.441 3.940 50 10 biogenic IHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc(O)cc2)CC(=O)O1 ZINC000096114888 569383028 /nfs/dbraw/zinc/38/30/28/569383028.db2.gz YFCGIFCOYFWNDZ-AWEZNQCLSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM COc1ccc2c(/C=C3\SC(=S)N(c4ccc(O)c(C(=O)[O-])c4)C3=O)c[nH]c2c1 ZINC000009348640 569524535 /nfs/dbraw/zinc/52/45/35/569524535.db2.gz ROFGQRXQJBSGEB-FMQZQXMHSA-N -1 0 426.475 3.986 50 10 IHCARM COc1ccc2nc(/C=C3/SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)ccc2c1 ZINC000009423242 569532943 /nfs/dbraw/zinc/53/29/43/569532943.db2.gz CTPGXBJABVXWLA-BMANGOCTSA-N -1 0 434.564 3.651 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\N3c4ccc(F)cc4CC[C@H]3C)C(=O)[N-]C2=S)cc1 ZINC000096246896 193943782 /nfs/dbraw/zinc/94/37/82/193943782.db2.gz ZIHZDQGNUVSGTD-RMENWYJGSA-N -1 0 439.512 3.697 50 10 IHCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000000660583 132228772 /nfs/dbraw/zinc/22/87/72/132228772.db2.gz NXSZQBCCGASVDI-CRRKTRLDSA-N -1 0 440.521 3.712 50 10 IHCARM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(O)c(Cl)c2)C1=O ZINC000001179129 132238614 /nfs/dbraw/zinc/23/86/14/132238614.db2.gz CWIPKUZPYAQDJU-KPKJPENVSA-N -1 0 435.661 3.783 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000004509466 132272158 /nfs/dbraw/zinc/27/21/58/132272158.db2.gz VVEWNYKEGJYYCH-WJDWOHSUSA-N -1 0 445.269 3.523 50 10 IHCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(Br)o3)C(=O)[N-]C2=S)cc1Cl ZINC000009262696 132311580 /nfs/dbraw/zinc/31/15/80/132311580.db2.gz XFNCIZAGPYQPFS-YRNVUSSQSA-N -1 0 425.691 3.835 50 10 IHCARM CN(C)c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000012363143 522127089 /nfs/dbraw/zinc/12/70/89/522127089.db2.gz CLKFOXJWKNDLGM-NBVRZTHBSA-N -1 0 434.496 3.514 50 10 IHCARM CCc1nc2sc([C@@H](c3ccco3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022855008 522537212 /nfs/dbraw/zinc/53/72/12/522537212.db2.gz TZFYCADMXJJVKB-LJQANCHMSA-N -1 0 439.541 3.572 50 10 IHCARM COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012607638 523399514 /nfs/dbraw/zinc/39/95/14/523399514.db2.gz PZOXDKUWOMBHBZ-UKTHLTGXSA-N -1 0 444.553 3.604 50 10 IHCARM O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035984028 526706553 /nfs/dbraw/zinc/70/65/53/526706553.db2.gz LARGCCICCRRFQG-CHHVJCJISA-N -1 0 449.897 3.794 50 10 IHCARM COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccccc2C(=O)[O-])C1=O ZINC000002987700 555874283 /nfs/dbraw/zinc/87/42/83/555874283.db2.gz JALBBTBBQBPUNZ-SFQUDFHCSA-N -1 0 442.518 3.623 50 10 IHCARM CCOc1c(Br)cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000003300244 555916242 /nfs/dbraw/zinc/91/62/42/555916242.db2.gz BUIFJLIGYGMCFW-WQLSENKSSA-N -1 0 446.344 3.532 50 10 IHCARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000008400718 556166258 /nfs/dbraw/zinc/16/62/58/556166258.db2.gz ZWBGDSBSNNQZDW-YXHQGMJNSA-N -1 0 429.450 3.941 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)C(=O)N1 ZINC000003073045 556306117 /nfs/dbraw/zinc/30/61/17/556306117.db2.gz PLPPFIIXIPGIET-UHFFFAOYSA-N -1 0 426.435 3.945 50 10 IHCARM COc1ccc(OC)c(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c1 ZINC000013787811 556309561 /nfs/dbraw/zinc/30/95/61/556309561.db2.gz YIWRFUMVIGXLOU-JIHKLPAASA-N -1 0 429.519 3.601 50 10 IHCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C5CC5)ccc4n3)CC2)cc1 ZINC000033260832 556897597 /nfs/dbraw/zinc/89/75/97/556897597.db2.gz KNVJAOAHBXLTJK-UHFFFAOYSA-N -1 0 446.507 3.617 50 10 IHCARM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(C)CC2)c1[O-] ZINC000019833661 556927492 /nfs/dbraw/zinc/92/74/92/556927492.db2.gz OQWZWMPTTGJXDQ-UHFFFAOYSA-N -1 0 446.551 3.671 50 10 biogenic IHCARM N=C1/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356434 557010566 /nfs/dbraw/zinc/01/05/66/557010566.db2.gz PYKHAWWNADSKQL-PQYAFMCBSA-N -1 0 449.492 3.707 50 10 IHCARM O=C([O-])c1cnc2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2c1O ZINC000604406196 557239714 /nfs/dbraw/zinc/23/97/14/557239714.db2.gz YJJBVTSLHGWZCG-UHFFFAOYSA-N -1 0 434.407 3.742 50 10 biogenic IHCARM COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(OC)c1OC ZINC000101341406 557278740 /nfs/dbraw/zinc/27/87/40/557278740.db2.gz HWVSETMSQJDWQX-VGOFMYFVSA-N -1 0 430.844 3.870 50 10 IHCARM COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2[O-])cc1 ZINC000003620730 562936835 /nfs/dbraw/zinc/93/68/35/562936835.db2.gz IKFYYRYGCDTPSU-UHFFFAOYSA-N -1 0 447.534 3.651 50 10 aggregator IHCARM COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019080074 568640911 /nfs/dbraw/zinc/64/09/11/568640911.db2.gz QANCCUWIKLORPV-UHFFFAOYSA-N -1 0 433.433 3.536 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000001065677 568656108 /nfs/dbraw/zinc/65/61/08/568656108.db2.gz HRNALRBSTOSKMV-LDADJPATSA-N -1 0 427.501 3.512 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000016676168 568937188 /nfs/dbraw/zinc/93/71/88/568937188.db2.gz AHHZAWKSCVKFEM-NTUHNPAUSA-N -1 0 447.856 3.937 50 10 IHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1Cc1cccc2ccccc21 ZINC000002222433 569204605 /nfs/dbraw/zinc/20/46/05/569204605.db2.gz NIPISIWQTTWNII-HMAPJEAMSA-N -1 0 425.444 3.945 50 10 IHCARM O=c1c(Oc2ccccc2Br)coc2c1ccc([O-])c2CN1CCOCC1 ZINC000019790362 569329247 /nfs/dbraw/zinc/32/92/47/569329247.db2.gz MVCQHSVFKJTIHG-UHFFFAOYSA-N -1 0 432.270 3.886 50 10 IHCARM CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N12 ZINC000020114673 569334835 /nfs/dbraw/zinc/33/48/35/569334835.db2.gz XEZOUXWZEROXMZ-HJDDMPKESA-N -1 0 426.479 3.975 50 10 IHCARM COc1ccc2c(/C=C3\SC(=S)N(c4ccc(C(=O)[O-])c(O)c4)C3=O)c[nH]c2c1 ZINC000009348466 569524532 /nfs/dbraw/zinc/52/45/32/569524532.db2.gz UOCHVBOOSZSAMB-FMQZQXMHSA-N -1 0 426.475 3.986 50 10 IHCARM COc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009851166 569571464 /nfs/dbraw/zinc/57/14/64/569571464.db2.gz VPBGJAPJGXFYTO-HXUWFJFHSA-N -1 0 439.512 3.702 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc1 ZINC000010434328 569582134 /nfs/dbraw/zinc/58/21/34/569582134.db2.gz WRKXNFDBNBQCSY-TZWKYVIBSA-N -1 0 428.491 3.764 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc2ccccc2[nH]1 ZINC000001156158 132237823 /nfs/dbraw/zinc/23/78/23/132237823.db2.gz QUIABJMHAMOHIV-GDNBJRDFSA-N -1 0 426.295 3.762 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000001182299 132238857 /nfs/dbraw/zinc/23/88/57/132238857.db2.gz TXBRGDQAWKETAB-QGOAFFKASA-N -1 0 436.265 3.906 50 10 IHCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(OC)cc3)C2=O)c1 ZINC000009108839 132303077 /nfs/dbraw/zinc/30/30/77/132303077.db2.gz ZHTTYPMVXPJXPC-RCCKNPSSSA-N -1 0 431.448 3.551 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1C ZINC000009933396 132331895 /nfs/dbraw/zinc/33/18/95/132331895.db2.gz PAJZODMWYJWMJZ-DHDCSXOGSA-N -1 0 432.343 3.544 50 10 IHCARM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc1Br ZINC000022108433 522131030 /nfs/dbraw/zinc/13/10/30/522131030.db2.gz GWAOFKBEWMJXJG-GHXNOFRVSA-N -1 0 438.684 3.769 50 10 IHCARM CCc1nc2sc([C@H](c3ccccc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854943 522537118 /nfs/dbraw/zinc/53/71/18/522537118.db2.gz QQYHCFPBZSQVMW-NRFANRHFSA-N -1 0 449.580 3.979 50 10 IHCARM CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N(c2ccccc2)C1=S ZINC000008436844 536305857 /nfs/dbraw/zinc/30/58/57/536305857.db2.gz YECZABGOLYWPPH-QGOAFFKASA-N -1 0 432.457 3.818 50 10 IHCARM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])cc2C)cc1 ZINC000000823283 555564580 /nfs/dbraw/zinc/56/45/80/555564580.db2.gz JODPOZDULJKWEB-UHFFFAOYSA-N -1 0 431.535 3.951 50 10 IHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O ZINC000001200843 555678523 /nfs/dbraw/zinc/67/85/23/555678523.db2.gz CLUDLWKUPGMCKZ-RIYZIHGNSA-N -1 0 445.269 3.528 50 10 IHCARM CCOc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc(O)cc3)C(=O)[N-]C2=S)cc1 ZINC000004464421 556317158 /nfs/dbraw/zinc/31/71/58/556317158.db2.gz KGWVDCBGPRTVSM-ZHZULCJRSA-N -1 0 433.489 3.824 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000032099544 556528773 /nfs/dbraw/zinc/52/87/73/556528773.db2.gz JGNFLSPIIMNAGC-STZFKDTASA-N -1 0 442.471 3.993 50 10 IHCARM CCN(CC)c1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(OCc2ccccc2)c1 ZINC000033470850 556564602 /nfs/dbraw/zinc/56/46/02/556564602.db2.gz DMJULMYGTSQPOC-ACCUITESSA-N -1 0 436.468 3.979 50 10 IHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000059534698 556802252 /nfs/dbraw/zinc/80/22/52/556802252.db2.gz XIVFOQXHOHFRRE-DHDCSXOGSA-N -1 0 441.783 3.763 50 10 IHCARM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O ZINC000034222250 556805953 /nfs/dbraw/zinc/80/59/53/556805953.db2.gz VORJRBHBUNEJNF-WJDWOHSUSA-N -1 0 435.461 3.635 50 10 IHCARM CCOc1cc(Cl)c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000019877602 556936121 /nfs/dbraw/zinc/93/61/21/556936121.db2.gz JTDVUWAOPJLTMP-ZSOIEALJSA-N -1 0 434.876 3.718 50 10 IHCARM CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)cc1 ZINC000000645680 557124500 /nfs/dbraw/zinc/12/45/00/557124500.db2.gz SGGQBTHMXMJMPS-UHFFFAOYSA-N -1 0 433.507 3.922 50 10 IHCARM CCOc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 ZINC000018067240 557234945 /nfs/dbraw/zinc/23/49/45/557234945.db2.gz QFXBAYYIAXJKHF-UVTDQMKNSA-N -1 0 442.884 3.927 50 10 IHCARM Cc1oc2c(ccc([O-])c2CN2CCN(c3cnccn3)CC2)c(=O)c1-c1ccccc1 ZINC000026664534 557246179 /nfs/dbraw/zinc/24/61/79/557246179.db2.gz CPMBGAHDDRLOBM-UHFFFAOYSA-N -1 0 428.492 3.586 50 10 IHCARM CCSc1nc(=O)c(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)n[n-]1 ZINC000100507309 557263011 /nfs/dbraw/zinc/26/30/11/557263011.db2.gz XIOTVQHADGDTLL-LGMDPLHJSA-N -1 0 432.509 3.662 50 10 IHCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100506628 557263098 /nfs/dbraw/zinc/26/30/98/557263098.db2.gz WAWNAFYHFWFTAD-LRDZBDLTSA-N -1 0 449.452 3.692 50 10 IHCARM Cc1ccccc1S(=O)(=O)[N-]c1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13 ZINC000006142915 562946283 /nfs/dbraw/zinc/94/62/83/562946283.db2.gz WCJGRXPTJBOBLZ-UHFFFAOYSA-N -1 0 430.485 3.859 50 10 IHCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009158047 562967967 /nfs/dbraw/zinc/96/79/67/562967967.db2.gz UXCPOTLZYBYXAI-BWFWVIOXSA-N -1 0 443.444 3.707 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccccc1 ZINC000000967015 568646704 /nfs/dbraw/zinc/64/67/04/568646704.db2.gz ZPPKKFFFNYMUPD-PDGQHHTCSA-N -1 0 429.519 3.950 50 10 IHCARM Cc1cc([O-])c(S(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001107132 568659393 /nfs/dbraw/zinc/65/93/93/568659393.db2.gz ANNQMGNJRUTFHZ-UHFFFAOYSA-N -1 0 437.926 3.988 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000001185506 568736156 /nfs/dbraw/zinc/73/61/56/568736156.db2.gz VXGLHIBDFVTZKN-UHFFFAOYSA-N -1 0 446.213 3.526 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000002121703 569183557 /nfs/dbraw/zinc/18/35/57/569183557.db2.gz FTXYMACROFHGRX-WOJGMQOQSA-N -1 0 445.518 3.963 50 10 IHCARM CC(=O)Nc1ccc(OCCn2c(C)c(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)cc1 ZINC000020235123 569357239 /nfs/dbraw/zinc/35/72/39/569357239.db2.gz WDRZYHRYSYVFFM-UHFFFAOYSA-N -1 0 446.463 3.577 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Br)o3)C2=O)cc1Cl ZINC000008767448 569474843 /nfs/dbraw/zinc/47/48/43/569474843.db2.gz ZWJYTTJXBYQGHW-JXMROGBWSA-N -1 0 425.622 3.575 50 10 IHCARM O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000008819238 569477066 /nfs/dbraw/zinc/47/70/66/569477066.db2.gz ZIOZGJCOKWVRCY-SXGWCWSVSA-N -1 0 447.469 3.670 50 10 IHCARM O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)ccc1O ZINC000008972023 569492716 /nfs/dbraw/zinc/49/27/16/569492716.db2.gz PVVMRBPDGMSQRM-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)cc1 ZINC000001175547 132238424 /nfs/dbraw/zinc/23/84/24/132238424.db2.gz ZERXGCGSBBSMIM-FYJGNVAPSA-N -1 0 432.407 3.777 50 10 IHCARM CN(C)c1ccc(-n2cccc2/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002394816 132253555 /nfs/dbraw/zinc/25/35/55/132253555.db2.gz OCJHOFYNPMUDTI-ZHZULCJRSA-N -1 0 434.496 3.514 50 10 IHCARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000000980961 521012758 /nfs/dbraw/zinc/01/27/58/521012758.db2.gz NZKMTESAPSYWSY-HJPCULJESA-N -1 0 429.450 3.941 50 10 IHCARM CCc1nc2sc([C@H](c3ccco3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022855006 522539252 /nfs/dbraw/zinc/53/92/52/522539252.db2.gz TZFYCADMXJJVKB-IBGZPJMESA-N -1 0 439.541 3.572 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br ZINC000022027695 523408601 /nfs/dbraw/zinc/40/86/01/523408601.db2.gz FYBYWAMHZPDVFE-QPEQYQDCSA-N -1 0 441.203 3.938 50 10 IHCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)NC3=O)c1C)CCCC2 ZINC000001162114 555662300 /nfs/dbraw/zinc/66/23/00/555662300.db2.gz GSXNDIVWWUSWRK-UHFFFAOYSA-N -1 0 441.509 3.801 50 10 IHCARM Cc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000002878960 555853910 /nfs/dbraw/zinc/85/39/10/555853910.db2.gz UZOSWLSYFAVQSG-UHFFFAOYSA-N -1 0 431.535 3.951 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000008714012 556201479 /nfs/dbraw/zinc/20/14/79/556201479.db2.gz KVCDDOXQWQCMBL-YVLHZVERSA-N -1 0 443.506 3.839 50 10 IHCARM COC(=O)c1[nH]c2ccccc2c1/C=C1/SC(=S)N(CCCCCC(=O)[O-])C1=O ZINC000013731721 556296093 /nfs/dbraw/zinc/29/60/93/556296093.db2.gz CBWLVBBBDRALLC-RVDMUPIBSA-N -1 0 432.523 3.801 50 10 IHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1Cl ZINC000015012808 556483812 /nfs/dbraw/zinc/48/38/12/556483812.db2.gz JXQMVJNXFCHEIT-SDQBBNPISA-N -1 0 435.661 3.783 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)ccc1O ZINC000013576660 556526421 /nfs/dbraw/zinc/52/64/21/556526421.db2.gz GZPNIXHBGWTNEU-BRYHAGSVSA-N -1 0 429.519 3.688 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)ccc1O ZINC000013576663 556526470 /nfs/dbraw/zinc/52/64/70/556526470.db2.gz GZPNIXHBGWTNEU-PWDRBQJJSA-N -1 0 429.519 3.688 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1O ZINC000002307211 556574949 /nfs/dbraw/zinc/57/49/49/556574949.db2.gz NFNMSUBXDRPCNB-XNTDXEJSSA-N -1 0 448.547 3.772 50 10 IHCARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000016682165 556624577 /nfs/dbraw/zinc/62/45/77/556624577.db2.gz NZKMTESAPSYWSY-NJPLLEPOSA-N -1 0 429.450 3.941 50 10 IHCARM Cc1ccccc1OCCn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000017196831 557039820 /nfs/dbraw/zinc/03/98/20/557039820.db2.gz UPFODPUXMHHFJO-HMMYKYKNSA-N -1 0 433.439 3.885 50 10 IHCARM COc1cc(Br)cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1O ZINC000101529139 557290791 /nfs/dbraw/zinc/29/07/91/557290791.db2.gz RRUBFPDTHGFLNW-NVNXTCNLSA-N -1 0 431.242 3.668 50 10 IHCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)o1 ZINC000033458270 557399667 /nfs/dbraw/zinc/39/96/67/557399667.db2.gz ZATORVZHJQMVCG-PTNGSMBKSA-N -1 0 429.498 3.815 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000015723305 557463442 /nfs/dbraw/zinc/46/34/42/557463442.db2.gz OQDOWSWZSSFHFA-NTUHNPAUSA-N -1 0 446.213 3.873 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000002451213 562927772 /nfs/dbraw/zinc/92/77/72/562927772.db2.gz MQSLIGKXNJPGNP-BOPFTXTBSA-N -1 0 442.518 3.623 50 10 IHCARM O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000003865711 562939150 /nfs/dbraw/zinc/93/91/50/562939150.db2.gz XBNBVTBUUKASMK-CHHVJCJISA-N -1 0 449.897 3.794 50 10 IHCARM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000001184221 568736170 /nfs/dbraw/zinc/73/61/70/568736170.db2.gz DURHQRYYHSWCIG-BOPFTXTBSA-N -1 0 426.519 3.787 50 10 IHCARM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000001186292 568736305 /nfs/dbraw/zinc/73/63/05/568736305.db2.gz CDDSKVQEBIGKIS-YVLHZVERSA-N -1 0 426.519 3.787 50 10 IHCARM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000003865677 568754821 /nfs/dbraw/zinc/75/48/21/568754821.db2.gz NMJAPQXRTUCZBO-MFOYZWKCSA-N -1 0 443.506 3.703 50 10 IHCARM O=C1C[C@H](c2ccsc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222115 569387079 /nfs/dbraw/zinc/38/70/79/569387079.db2.gz BYAYTWXBBMMPSX-LLVKDONJSA-N -1 0 438.413 3.785 50 10 biogenic IHCARM Cc1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000002503802 569406067 /nfs/dbraw/zinc/40/60/67/569406067.db2.gz FKKUDFSUZXCLJK-UHFFFAOYSA-N -1 0 437.926 3.988 50 10 IHCARM Cc1cc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)ccc1F ZINC000008870467 569480639 /nfs/dbraw/zinc/48/06/39/569480639.db2.gz CYEZMRJXJIBTAM-UHFFFAOYSA-N -1 0 448.475 3.998 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000008995104 569495623 /nfs/dbraw/zinc/49/56/23/569495623.db2.gz MEJTZRSTFHVSQT-YKRMCXMESA-N -1 0 435.484 3.519 50 10 IHCARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000009334798 569523204 /nfs/dbraw/zinc/52/32/04/569523204.db2.gz FNOYICKQCQKXFA-ODLFYWEKSA-N -1 0 448.395 3.509 50 10 IHCARM Cc1sc([N-]S(=O)(=O)c2ccc(C)cc2)nc1-c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000019796635 569585030 /nfs/dbraw/zinc/58/50/30/569585030.db2.gz FRXHAOSCZOBFSG-LBPRGKRZSA-N -1 0 429.523 3.947 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(OC)c1 ZINC000000664827 132228985 /nfs/dbraw/zinc/22/89/85/132228985.db2.gz RYQPHUOEZZAHEJ-CPNJWEJPSA-N -1 0 437.565 3.990 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000001158627 132237887 /nfs/dbraw/zinc/23/78/87/132237887.db2.gz ZYPHAZLVDBLXLV-NVNXTCNLSA-N -1 0 426.295 3.762 50 10 IHCARM COc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000001203083 132239413 /nfs/dbraw/zinc/23/94/13/132239413.db2.gz ZUGPTMVXWQXDAH-BOPFTXTBSA-N -1 0 433.376 3.530 50 10 IHCARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)[N-]C1=S ZINC000008451797 132282324 /nfs/dbraw/zinc/28/23/24/132282324.db2.gz DHUBXWWPKWETJD-SFQUDFHCSA-N -1 0 437.908 3.976 50 10 IHCARM COc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000013570537 132350749 /nfs/dbraw/zinc/35/07/49/132350749.db2.gz HGOGYWAEMZQSRU-WOJGMQOQSA-N -1 0 447.403 3.838 50 10 IHCARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cs1)c1ccccc1 ZINC000012755883 519474321 /nfs/dbraw/zinc/47/43/21/519474321.db2.gz QXUQPONPOBWLCZ-ZROIWOOFSA-N -1 0 433.536 3.504 50 10 IHCARM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000012363667 521763357 /nfs/dbraw/zinc/76/33/57/521763357.db2.gz NXSZQBCCGASVDI-HIXWQLQUSA-N -1 0 440.521 3.712 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(OC)c1OC ZINC000012504561 521973241 /nfs/dbraw/zinc/97/32/41/521973241.db2.gz IVQFOPBPIIFIPF-PTNGSMBKSA-N -1 0 425.528 3.559 50 10 IHCARM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000041585966 523158073 /nfs/dbraw/zinc/15/80/73/523158073.db2.gz DNUGJHWFBXFAQV-UHFFFAOYSA-N -1 0 443.503 3.891 50 10 biogenic IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1C ZINC000001132945 523416447 /nfs/dbraw/zinc/41/64/47/523416447.db2.gz CDQCRRYTRSDHJC-FMIVXFBMSA-N -1 0 435.263 3.985 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1Br ZINC000001213605 536597662 /nfs/dbraw/zinc/59/76/62/536597662.db2.gz YSXBGXXMEIHQED-DHZHZOJOSA-N -1 0 435.661 3.778 50 10 IHCARM COc1cc(N2CCCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2C)C1=O ZINC000000664967 536825555 /nfs/dbraw/zinc/82/55/55/536825555.db2.gz MGTOKZFXZIFLND-CPNJWEJPSA-N -1 0 435.549 3.744 50 10 IHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1cccs1 ZINC000002988179 555874639 /nfs/dbraw/zinc/87/46/39/555874639.db2.gz ICVSNZOVFKOQLG-OQLLNIDSSA-N -1 0 449.531 3.652 50 10 IHCARM O=S(=O)([N-]c1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O)c1ccccc1 ZINC000002996799 555876326 /nfs/dbraw/zinc/87/63/26/555876326.db2.gz MHPSHWUYGWRDOU-UHFFFAOYSA-N -1 0 438.914 3.647 50 10 IHCARM Cc1cc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1Br ZINC000006152410 556078534 /nfs/dbraw/zinc/07/85/34/556078534.db2.gz FDZTWWJZJFJFMM-VIFPVBQESA-N -1 0 443.388 3.844 50 10 IHCARM COc1ccc([C@H]2CC(c3c(C)cc4oc(=O)c(C)c(C)c4c3[O-])=NN2)c(OC)c1OC ZINC000013724790 556292389 /nfs/dbraw/zinc/29/23/89/556292389.db2.gz SZRFMHWZONDDFY-OAHLLOKOSA-N -1 0 438.480 3.888 50 10 IHCARM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000015799835 556552686 /nfs/dbraw/zinc/55/26/86/556552686.db2.gz CDDSKVQEBIGKIS-LICLKQGHSA-N -1 0 426.519 3.787 50 10 IHCARM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000020100251 556979899 /nfs/dbraw/zinc/97/98/99/556979899.db2.gz QKQHAQZFVPLHSW-AWEZNQCLSA-N -1 0 428.739 3.712 50 10 IHCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)CC1 ZINC000020392562 557012659 /nfs/dbraw/zinc/01/26/59/557012659.db2.gz LKCQMPARHYYBQV-UHFFFAOYSA-N -1 0 445.313 3.801 50 10 IHCARM O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000027530579 557263795 /nfs/dbraw/zinc/26/37/95/557263795.db2.gz VNUPVFQCXOYKLL-CXUHLZMHSA-N -1 0 447.469 3.670 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)cc1 ZINC000027530585 557264074 /nfs/dbraw/zinc/26/40/74/557264074.db2.gz YGRDTGCDVBRYIG-LFIBNONCSA-N -1 0 430.482 3.754 50 10 IHCARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)c(Cl)c4)C3=O)o2)cc1 ZINC000033352707 557334150 /nfs/dbraw/zinc/33/41/50/557334150.db2.gz ODMVCNLAZNJRCF-WJDWOHSUSA-N -1 0 440.814 3.987 50 10 IHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(OCC)c1 ZINC000016676109 557475227 /nfs/dbraw/zinc/47/52/27/557475227.db2.gz HFRWKWRVXDSSCW-LICLKQGHSA-N -1 0 430.913 3.969 50 10 IHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000002776592 568789181 /nfs/dbraw/zinc/78/91/81/568789181.db2.gz NPWRQXNXQMUNJZ-UHFFFAOYSA-N -1 0 435.263 3.721 50 10 IHCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013042548 568892728 /nfs/dbraw/zinc/89/27/28/568892728.db2.gz WBFVQXVOJJRHKF-YBEGLDIGSA-N -1 0 448.478 3.929 50 10 IHCARM CCCOc1ccccc1/C=C1\C(=O)[N-]N(c2ccc(I)cc2)C1=O ZINC000002069192 568941620 /nfs/dbraw/zinc/94/16/20/568941620.db2.gz VFXAKSVLWISALV-FOWTUZBSSA-N -1 0 448.260 3.541 50 10 IHCARM COc1ccc(Oc2coc3c(ccc([O-])c3C[N@@H+]3CCC[C@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993346 569355938 /nfs/dbraw/zinc/35/59/38/569355938.db2.gz SXFAOFKDYGFXKP-AWEZNQCLSA-N -1 0 425.437 3.596 50 10 IHCARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)c1 ZINC000008819242 569477062 /nfs/dbraw/zinc/47/70/62/569477062.db2.gz OFQCANPUZHUTIP-WJDWOHSUSA-N -1 0 430.482 3.754 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000008819108 569477084 /nfs/dbraw/zinc/47/70/84/569477084.db2.gz ZRFFCFYMDAAFLL-YVLHZVERSA-N -1 0 442.518 3.623 50 10 IHCARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000008819241 569477090 /nfs/dbraw/zinc/47/70/90/569477090.db2.gz KKZNINQBAWNHQZ-WJDWOHSUSA-N -1 0 430.482 3.754 50 10 IHCARM CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000009763425 569566667 /nfs/dbraw/zinc/56/66/67/569566667.db2.gz SWRDRELVUFGUJM-RQZCQDPDSA-N -1 0 430.869 3.724 50 10 IHCARM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)cc1C ZINC000000977380 132236478 /nfs/dbraw/zinc/23/64/78/132236478.db2.gz KQRYANHTOKMBJF-PXLXIMEGSA-N -1 0 444.560 3.991 50 10 IHCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000001293588 132241389 /nfs/dbraw/zinc/24/13/89/132241389.db2.gz HRNALRBSTOSKMV-PDGQHHTCSA-N -1 0 427.501 3.923 50 10 IHCARM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000022215994 523873685 /nfs/dbraw/zinc/87/36/85/523873685.db2.gz NMJAPQXRTUCZBO-RQZCQDPDSA-N -1 0 443.506 3.703 50 10 IHCARM COc1ccc(N2CCN([C@@H](c3sc4ncnn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000022609314 524431045 /nfs/dbraw/zinc/43/10/45/524431045.db2.gz ZBKCCFZKCRJEDD-HXUWFJFHSA-N -1 0 435.553 3.725 50 10 IHCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001189712 536633776 /nfs/dbraw/zinc/63/37/76/536633776.db2.gz BYQZIGPBUYSORS-NTEUORMPSA-N -1 0 435.661 3.778 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000001201401 536658032 /nfs/dbraw/zinc/65/80/32/536658032.db2.gz WDMNURSGKDEVMR-LDADJPATSA-N -1 0 433.376 3.734 50 10 IHCARM Cc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1 ZINC000008439284 556175559 /nfs/dbraw/zinc/17/55/59/556175559.db2.gz JETJFBNEWYCGPQ-UHFFFAOYSA-N -1 0 430.485 3.859 50 10 IHCARM CCOc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc1OC ZINC000032694326 556546633 /nfs/dbraw/zinc/54/66/33/556546633.db2.gz FDLZXRWZCRWRLH-XBUHWIKASA-N -1 0 427.569 3.501 50 10 IHCARM CCCCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000016671917 556621973 /nfs/dbraw/zinc/62/19/73/556621973.db2.gz ICASZDXGWVMAIV-RGEXLXHISA-N -1 0 438.480 3.512 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000015856687 556985560 /nfs/dbraw/zinc/98/55/60/556985560.db2.gz FFFDRWQUKLURFB-DEDYPNTBSA-N -1 0 433.395 3.774 50 10 IHCARM COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000033347621 557122991 /nfs/dbraw/zinc/12/29/91/557122991.db2.gz DAVLRJLYBUZYPN-SFQUDFHCSA-N -1 0 442.518 3.623 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/N1CCCc2ccccc21 ZINC000098086654 557123627 /nfs/dbraw/zinc/12/36/27/557123627.db2.gz LIGCQEOOEDMOAR-FOWTUZBSSA-N -1 0 442.338 3.534 50 10 IHCARM COc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)n2)cc1 ZINC000011615681 557212055 /nfs/dbraw/zinc/21/20/55/557212055.db2.gz GNVVODAJAMHNCK-UHFFFAOYSA-N -1 0 433.511 3.587 50 10 IHCARM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000015823054 557467542 /nfs/dbraw/zinc/46/75/42/557467542.db2.gz FVXKEZZOPROEMR-PXLXIMEGSA-N -1 0 428.444 3.941 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F ZINC000001183390 568788303 /nfs/dbraw/zinc/78/83/03/568788303.db2.gz MRAXFUCXCUEQQV-CPNJWEJPSA-N -1 0 433.395 3.774 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000002301855 569271551 /nfs/dbraw/zinc/27/15/51/569271551.db2.gz ZNGCSJFQNPTKRC-JWGURIENSA-N -1 0 444.487 3.923 50 10 IHCARM CCOC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000095471054 569371896 /nfs/dbraw/zinc/37/18/96/569371896.db2.gz MHHMPTWBKFKKAR-GDNBJRDFSA-N -1 0 448.262 3.749 50 10 IHCARM COC(=O)C[C@@H]1c2cccnc2Oc2cc([O-])c3c(=O)c(-c4ccc(O)c(O)c4)coc3c21 ZINC000096115675 569383331 /nfs/dbraw/zinc/38/33/31/569383331.db2.gz KOVAYCPGHJYPEG-CYBMUJFWSA-N -1 0 447.399 3.773 50 10 biogenic IHCARM COC(=O)C[C@@H](c1ccc(O)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220997 569386717 /nfs/dbraw/zinc/38/67/17/569386717.db2.gz SPVFCMLMVCFANP-INIZCTEOSA-N -1 0 448.427 3.977 50 10 biogenic IHCARM COc1ccc2[nH]cc(/C=C3\SC(=S)N(c4ccc(C(=O)[O-])c(O)c4)C3=O)c2c1 ZINC000009058839 569499254 /nfs/dbraw/zinc/49/92/54/569499254.db2.gz WPAITMWRXIJQKM-FMQZQXMHSA-N -1 0 426.475 3.986 50 10 IHCARM COc1ccc2nc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)ccc2c1 ZINC000009423243 569532940 /nfs/dbraw/zinc/53/29/40/569532940.db2.gz CTPGXBJABVXWLA-VGVSSDJJSA-N -1 0 434.564 3.651 50 10 IHCARM CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1nc(-c2ccc(OC)cc2)cs1 ZINC000028248788 569584552 /nfs/dbraw/zinc/58/45/52/569584552.db2.gz AAYQCDOZFJIVHF-UHFFFAOYSA-N -1 0 447.538 3.977 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000000978867 132236537 /nfs/dbraw/zinc/23/65/37/132236537.db2.gz SDBVDVSOAGADHQ-MDWZMJQESA-N -1 0 437.702 3.639 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(O)c(Br)c1 ZINC000009311691 132313487 /nfs/dbraw/zinc/31/34/87/132313487.db2.gz QNVOLGHVLMNLGQ-GHXNOFRVSA-N -1 0 437.702 3.639 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000014011072 132355758 /nfs/dbraw/zinc/35/57/58/132355758.db2.gz RRAGYJJTGWHSMF-DHDCSXOGSA-N -1 0 429.270 3.741 50 10 IHCARM CCOc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000022170795 520589352 /nfs/dbraw/zinc/58/93/52/520589352.db2.gz RESWTZRQSHUOGY-YBEGLDIGSA-N -1 0 445.313 3.880 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000001203550 536597732 /nfs/dbraw/zinc/59/77/32/536597732.db2.gz PURAQOCDHFTPRJ-XNTDXEJSSA-N -1 0 431.311 3.597 50 10 IHCARM COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3cccc4ccccc43)C2=O)c(OC)c1 ZINC000009471612 536656150 /nfs/dbraw/zinc/65/61/50/536656150.db2.gz XJJOHXUPRLKFRK-LGMDPLHJSA-N -1 0 433.489 3.601 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000008771648 536657931 /nfs/dbraw/zinc/65/79/31/536657931.db2.gz PRQNUTHGHXRDDV-LDADJPATSA-N -1 0 433.376 3.734 50 10 IHCARM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000009262549 556269538 /nfs/dbraw/zinc/26/95/38/556269538.db2.gz IKXPWFSYUOHBIK-HVIDBACLSA-N -1 0 435.841 3.896 50 10 IHCARM COc1cc(N2CCCC2)ccc1/C=C1/C(=O)[N-]C(=S)N(c2ccc(C)cc2C)C1=O ZINC000015013624 556484568 /nfs/dbraw/zinc/48/45/68/556484568.db2.gz MGTOKZFXZIFLND-UYRXBGFRSA-N -1 0 435.549 3.744 50 10 IHCARM CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C(=O)NC1=S ZINC000016212370 556590927 /nfs/dbraw/zinc/59/09/27/556590927.db2.gz PDLQNOSFLBDVDO-RIYZIHGNSA-N -1 0 430.869 3.714 50 10 IHCARM O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002278533 557129304 /nfs/dbraw/zinc/12/93/04/557129304.db2.gz RMLGFCRZXIMZBO-ZROIWOOFSA-N -1 0 429.928 3.689 50 10 IHCARM CCCC[C@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000102412782 557321645 /nfs/dbraw/zinc/32/16/45/557321645.db2.gz RVFWGDGROPPTRP-SAGAUJLNSA-N -1 0 445.560 3.765 50 10 IHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(O)c1 ZINC000016676004 557475167 /nfs/dbraw/zinc/47/51/67/557475167.db2.gz YGFJPOFISRGDHF-LICLKQGHSA-N -1 0 429.929 3.723 50 10 IHCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc(O)c1O ZINC000085878653 568838476 /nfs/dbraw/zinc/83/84/76/568838476.db2.gz YZWNQEVBNRWASD-UHFFFAOYSA-N -1 0 437.408 3.703 50 10 biogenic IHCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CC=Cc1ccco1 ZINC000015798905 568839368 /nfs/dbraw/zinc/83/93/68/568839368.db2.gz BMYZJMGCJQZQDR-NQDFZQDQSA-N -1 0 434.189 3.947 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000016678448 568937497 /nfs/dbraw/zinc/93/74/97/568937497.db2.gz OTAFQFAIFNNMFJ-PDGQHHTCSA-N -1 0 444.329 3.765 50 10 IHCARM CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000036109417 568953754 /nfs/dbraw/zinc/95/37/54/568953754.db2.gz HTJMOHHCMQTVLL-MFOYZWKCSA-N -1 0 443.506 3.703 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000008819107 569477095 /nfs/dbraw/zinc/47/70/95/569477095.db2.gz QKVHDDRQDSHFJP-BOPFTXTBSA-N -1 0 442.518 3.623 50 10 IHCARM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000008821596 569477144 /nfs/dbraw/zinc/47/71/44/569477144.db2.gz GSJZTTXJKPJHSM-DYTQJMLRSA-N -1 0 425.528 3.557 50 10 IHCARM O=C([O-])c1cc(O)ccc1NC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S ZINC000009216147 569512151 /nfs/dbraw/zinc/51/21/51/569512151.db2.gz IPUVVBUFSFNDII-VIZOYTHASA-N -1 0 448.909 3.584 50 10 IHCARM O=C([O-])c1cc(O)ccc1NC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000009253061 569516113 /nfs/dbraw/zinc/51/61/13/569516113.db2.gz SRMSQQCLCJTBBK-VIZOYTHASA-N -1 0 448.909 3.584 50 10 IHCARM COc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009851165 569571457 /nfs/dbraw/zinc/57/14/57/569571457.db2.gz VPBGJAPJGXFYTO-FQEVSTJZSA-N -1 0 439.512 3.702 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000001173471 132238458 /nfs/dbraw/zinc/23/84/58/132238458.db2.gz CXSFAYVKKJMVRS-MHWRWJLKSA-N -1 0 436.807 3.995 50 10 IHCARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)ccc1OC(C)=O ZINC000012412832 521959720 /nfs/dbraw/zinc/95/97/20/521959720.db2.gz FAODMCPATXJCIF-NVNXTCNLSA-N -1 0 428.828 3.778 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000022135403 521963456 /nfs/dbraw/zinc/96/34/56/521963456.db2.gz ZNGCSJFQNPTKRC-CJLVFECKSA-N -1 0 444.487 3.923 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000012140503 521977106 /nfs/dbraw/zinc/97/71/06/521977106.db2.gz LSVSTYRQLIDEMX-PXNMLYILSA-N -1 0 447.490 3.522 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1 ZINC000012364130 523409455 /nfs/dbraw/zinc/40/94/55/523409455.db2.gz PURAQOCDHFTPRJ-GDNBJRDFSA-N -1 0 431.311 3.597 50 10 IHCARM Cc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000012729361 526092931 /nfs/dbraw/zinc/09/29/31/526092931.db2.gz PTTGSEJASWLRKT-SXGWCWSVSA-N -1 0 431.495 3.678 50 10 IHCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cccs1 ZINC000012525864 527250673 /nfs/dbraw/zinc/25/06/73/527250673.db2.gz MRWRUUZNPKTCPK-UHFFFAOYSA-N -1 0 430.479 3.628 50 10 IHCARM COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000002980428 555871794 /nfs/dbraw/zinc/87/17/94/555871794.db2.gz AKFLSJULGQEYEB-SFQUDFHCSA-N -1 0 442.518 3.623 50 10 IHCARM CCCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000006146591 556078223 /nfs/dbraw/zinc/07/82/23/556078223.db2.gz FIYPDQWKRCVHIC-FQEVSTJZSA-N -1 0 425.441 3.872 50 10 IHCARM CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000008385680 556161438 /nfs/dbraw/zinc/16/14/38/556161438.db2.gz FXGNIEBTEYWTNL-UHFFFAOYSA-N -1 0 435.263 3.721 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000013540103 556513542 /nfs/dbraw/zinc/51/35/42/556513542.db2.gz VJHHEAUYOJPQKE-YVLHZVERSA-N -1 0 442.518 3.629 50 10 IHCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000016194061 556589313 /nfs/dbraw/zinc/58/93/13/556589313.db2.gz QYOQVLIRLQGMAP-BOPFTXTBSA-N -1 0 440.814 3.987 50 10 IHCARM COc1ccc([C@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1OC ZINC000016213910 556591450 /nfs/dbraw/zinc/59/14/50/556591450.db2.gz JQBGJAMGONLECO-IBGZPJMESA-N -1 0 425.441 3.727 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)c1 ZINC000016282165 556596764 /nfs/dbraw/zinc/59/67/64/556596764.db2.gz BBYZAOLLVHHGDN-MHWRWJLKSA-N -1 0 429.270 3.741 50 10 IHCARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137803008 556698372 /nfs/dbraw/zinc/69/83/72/556698372.db2.gz SIFVCQCQAKWGQN-DNVJHFABSA-N -1 0 431.467 3.943 50 10 IHCARM COc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000033048041 556743396 /nfs/dbraw/zinc/74/33/96/556743396.db2.gz CTPXPJWRFKQSOO-UHFFFAOYSA-N -1 0 440.506 3.753 50 10 IHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccccc3)CC2)cc1 ZINC000023156828 557031974 /nfs/dbraw/zinc/03/19/74/557031974.db2.gz QVXBVRYKIJLZPQ-HXUWFJFHSA-N -1 0 435.553 3.725 50 10 IHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1 ZINC000008829808 557124752 /nfs/dbraw/zinc/12/47/52/557124752.db2.gz DONUNJOIFXVPPU-AQTBWJFISA-N -1 0 432.457 3.942 50 10 IHCARM O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000027530578 557263754 /nfs/dbraw/zinc/26/37/54/557263754.db2.gz ZIOZGJCOKWVRCY-CXUHLZMHSA-N -1 0 447.469 3.670 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(CCCCCOC(=O)[O-])C2=O)cc(OC)c1OC ZINC000033710096 557349851 /nfs/dbraw/zinc/34/98/51/557349851.db2.gz LQDWUFWSRMUWPX-RVDMUPIBSA-N -1 0 441.527 3.779 50 10 IHCARM COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc([N+](=O)[O-])c1[O-] ZINC000100540952 557426074 /nfs/dbraw/zinc/42/60/74/557426074.db2.gz XAXYPCRUXJXEOY-VGOFMYFVSA-N -1 0 432.230 3.878 50 10 IHCARM COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229968140 557834511 /nfs/dbraw/zinc/83/45/11/557834511.db2.gz NQUPGJZOCGMEGD-RBZQAINGSA-N -1 0 443.503 3.812 50 10 IHCARM CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N(c2ccccc2)C1=S ZINC000002155149 568742956 /nfs/dbraw/zinc/74/29/56/568742956.db2.gz KUHWIJWNDMQLHV-AQTBWJFISA-N -1 0 432.457 3.818 50 10 IHCARM O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036352110 569083668 /nfs/dbraw/zinc/08/36/68/569083668.db2.gz LNJXTUWEFAGQOI-XNTDXEJSSA-N -1 0 433.467 3.514 50 10 IHCARM CN(C)c1ccc(CNC(=O)c2c([O-])c3sccc3n(Cc3ccccc3)c2=O)cc1 ZINC000065215718 569116850 /nfs/dbraw/zinc/11/68/50/569116850.db2.gz ORTGMXFNALKQHM-UHFFFAOYSA-N -1 0 433.533 3.813 50 10 IHCARM COc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000002236500 569212401 /nfs/dbraw/zinc/21/24/01/569212401.db2.gz NMOFCIWDYOVBCX-BKUYFWCQSA-N -1 0 433.439 3.908 50 10 IHCARM CCN(CC)S(=O)(=O)c1ccc(OC)c(N=Nc2c([O-])c3ccccc3oc2=O)c1 ZINC000020032888 569332605 /nfs/dbraw/zinc/33/26/05/569332605.db2.gz ZMINQDVOQOUTKT-QURGRASLSA-N -1 0 431.470 3.953 50 10 IHCARM CN(C)c1ccc(CN(C)C(=O)Cc2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000032453378 569461764 /nfs/dbraw/zinc/46/17/64/569461764.db2.gz RRKSNRSPUXFNDR-UHFFFAOYSA-N -1 0 443.594 3.816 50 10 IHCARM CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000008824656 569477236 /nfs/dbraw/zinc/47/72/36/569477236.db2.gz AJVIKMNVHHFZTQ-UHFFFAOYSA-N -1 0 435.358 3.558 50 10 IHCARM CC(=O)NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)S1 ZINC000009763252 569566655 /nfs/dbraw/zinc/56/66/55/569566655.db2.gz XJPZEMJNWVSRSE-RQZCQDPDSA-N -1 0 430.869 3.724 50 10 IHCARM Cc1sc([N-]S(=O)(=O)c2ccc(C)cc2)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000019796636 569585046 /nfs/dbraw/zinc/58/50/46/569585046.db2.gz FRXHAOSCZOBFSG-GFCCVEGCSA-N -1 0 429.523 3.947 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001184696 132238831 /nfs/dbraw/zinc/23/88/31/132238831.db2.gz YBQFIGROMWRCIC-VXLYETTFSA-N -1 0 447.422 3.628 50 10 IHCARM CCOc1cccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C(=O)[N-]C2=S)c1 ZINC000001203536 132239664 /nfs/dbraw/zinc/23/96/64/132239664.db2.gz HIPUDYGQZZZNGL-MHWRWJLKSA-N -1 0 431.311 3.679 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCCC2)o1 ZINC000008914054 132297974 /nfs/dbraw/zinc/29/79/74/132297974.db2.gz QZAVMLLNNNQVPK-VBKFSLOCSA-N -1 0 444.285 3.903 50 10 IHCARM CC(C)c1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009359425 132314393 /nfs/dbraw/zinc/31/43/93/132314393.db2.gz NZWUEDHKKPCORM-QNGOZBTKSA-N -1 0 435.549 3.889 50 10 IHCARM CCc1nc2sc([C@@H](c3ccccc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854944 522536740 /nfs/dbraw/zinc/53/67/40/522536740.db2.gz QQYHCFPBZSQVMW-OAQYLSRUSA-N -1 0 449.580 3.979 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000001133985 524383045 /nfs/dbraw/zinc/38/30/45/524383045.db2.gz GFAYHUIHGUFJGD-SFQUDFHCSA-N -1 0 434.473 3.795 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000009892568 536597952 /nfs/dbraw/zinc/59/79/52/536597952.db2.gz ZBTSTOHYPYUKNZ-MDWZMJQESA-N -1 0 435.661 3.778 50 10 IHCARM O=C([O-])CN1C(=O)C(=C2SC(Nc3ccccc3C(F)(F)F)=NC2=O)c2ccccc21 ZINC000001476498 555701536 /nfs/dbraw/zinc/70/15/36/555701536.db2.gz ZHCTYQZNENNFEW-NXVVXOECSA-N -1 0 447.394 3.589 50 10 IHCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S ZINC000032622283 556409632 /nfs/dbraw/zinc/40/96/32/556409632.db2.gz LRSPREVSQXTMBN-ATVHPVEESA-N -1 0 436.518 3.610 50 10 IHCARM CCc1cc2c(C)cc(=O)oc2c(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1[O-] ZINC000032899864 556531694 /nfs/dbraw/zinc/53/16/94/556531694.db2.gz PXOGUDACMFYYRA-LJQANCHMSA-N -1 0 441.549 3.559 50 10 IHCARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(CCC2=CCCCC2)C1=O ZINC000017057558 556654735 /nfs/dbraw/zinc/65/47/35/556654735.db2.gz VMQHBHMEIVDYBP-NBVRZTHBSA-N -1 0 435.480 3.901 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCCOc1ccccc1 ZINC000017197081 556672891 /nfs/dbraw/zinc/67/28/91/556672891.db2.gz GRKBEFRKLRSBAS-PGMHBOJBSA-N -1 0 433.439 3.967 50 10 IHCARM COc1cc(/C=C2/SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000027530378 557263832 /nfs/dbraw/zinc/26/38/32/557263832.db2.gz LSVSTYRQLIDEMX-LZYBPNLTSA-N -1 0 447.490 3.522 50 10 IHCARM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c2C)c1 ZINC000038202753 557571770 /nfs/dbraw/zinc/57/17/70/557571770.db2.gz FLIBSOVBJYFBFA-YVLHZVERSA-N -1 0 444.534 3.557 50 10 IHCARM COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c([O-])c(C)c2C)cc1 ZINC000003620772 562936872 /nfs/dbraw/zinc/93/68/72/562936872.db2.gz OWLFUCOEVUSDEJ-UHFFFAOYSA-N -1 0 447.534 3.651 50 10 IHCARM N=C1/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000015224890 568733265 /nfs/dbraw/zinc/73/32/65/568733265.db2.gz NJPQTDWQXSUAKN-MYEDEKDNSA-N -1 0 434.355 3.826 50 10 IHCARM COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000003462579 568749829 /nfs/dbraw/zinc/74/98/29/568749829.db2.gz ZXVBFJSRSXYRCM-YBEGLDIGSA-N -1 0 427.840 3.924 50 10 IHCARM CCC(=O)Nc1nc2c(cc([N-]S(=O)(=O)c3cccc4nsnc43)cc2C)s1 ZINC000015863382 568849209 /nfs/dbraw/zinc/84/92/09/568849209.db2.gz QWCSVOCCZFMCSY-UHFFFAOYSA-N -1 0 433.540 3.759 50 10 IHCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)o2)cc1 ZINC000096234408 569387813 /nfs/dbraw/zinc/38/78/13/569387813.db2.gz GYBZDJLGGLXFGX-XMHGGMMESA-N -1 0 436.464 3.918 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 ZINC000008819243 569477053 /nfs/dbraw/zinc/47/70/53/569477053.db2.gz YGRDTGCDVBRYIG-WJDWOHSUSA-N -1 0 430.482 3.754 50 10 IHCARM O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1 ZINC000009730793 569564518 /nfs/dbraw/zinc/56/45/18/569564518.db2.gz FNZKESUWXSDPCX-ZROIWOOFSA-N -1 0 449.560 3.693 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000001174487 132238444 /nfs/dbraw/zinc/23/84/44/132238444.db2.gz QMDWAELFPZXJJX-LICLKQGHSA-N -1 0 435.823 3.526 50 10 IHCARM CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000001202960 132239430 /nfs/dbraw/zinc/23/94/30/132239430.db2.gz KPZRVXFNZFNODX-WJDWOHSUSA-N -1 0 429.270 3.823 50 10 IHCARM CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)C(=O)[N-]C1=S ZINC000001204404 132239660 /nfs/dbraw/zinc/23/96/60/132239660.db2.gz RVTVQLLZGCIFNC-DEDYPNTBSA-N -1 0 430.533 3.883 50 10 IHCARM O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035984019 526475129 /nfs/dbraw/zinc/47/51/29/526475129.db2.gz OMSAUNOCRSMHCC-SXGWCWSVSA-N -1 0 447.469 3.670 50 10 IHCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000013686520 536021344 /nfs/dbraw/zinc/02/13/44/536021344.db2.gz MUQKEKLFCIYMFW-DZBQEORWSA-N -1 0 438.480 3.892 50 10 IHCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000001153039 536184106 /nfs/dbraw/zinc/18/41/06/536184106.db2.gz FYEUEDAXRHOCNU-LFIBNONCSA-N -1 0 429.270 3.687 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000001207700 536597591 /nfs/dbraw/zinc/59/75/91/536597591.db2.gz RRAGYJJTGWHSMF-OQLLNIDSSA-N -1 0 429.270 3.741 50 10 IHCARM Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(CCC(=O)[O-])C3=O)C2=O)cc1 ZINC000000966918 555590979 /nfs/dbraw/zinc/59/09/79/555590979.db2.gz PEQZLOAMOFDMPJ-HNENSFHCSA-N -1 0 438.530 3.588 50 10 IHCARM Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)c(C)c1 ZINC000002198433 555757189 /nfs/dbraw/zinc/75/71/89/555757189.db2.gz KZDXZKBGBFFNGA-UHFFFAOYSA-N -1 0 430.416 3.760 50 10 IHCARM CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000008443150 556178049 /nfs/dbraw/zinc/17/80/49/556178049.db2.gz JCLZLCWJPWYQQZ-AQTBWJFISA-N -1 0 448.500 4.000 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000013899464 556330926 /nfs/dbraw/zinc/33/09/26/556330926.db2.gz FFFDRWQUKLURFB-MOSHPQCFSA-N -1 0 433.395 3.774 50 10 IHCARM O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036384014 556597859 /nfs/dbraw/zinc/59/78/59/556597859.db2.gz VASQJKRDMQTYOT-XNTDXEJSSA-N -1 0 449.535 3.982 50 10 IHCARM Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000017373741 556676946 /nfs/dbraw/zinc/67/69/46/556676946.db2.gz KVCDDOXQWQCMBL-LICLKQGHSA-N -1 0 443.506 3.839 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(OCCOCCOc2ccccc2)cc1 ZINC000022184909 556849307 /nfs/dbraw/zinc/84/93/07/556849307.db2.gz GONGUHMZSFUCMX-LYBHJNIJSA-N -1 0 444.487 3.622 50 10 IHCARM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000020100254 556979994 /nfs/dbraw/zinc/97/99/94/556979994.db2.gz QKQHAQZFVPLHSW-CQSZACIVSA-N -1 0 428.739 3.712 50 10 IHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccccc3)CC2)cc1 ZINC000023156826 557031984 /nfs/dbraw/zinc/03/19/84/557031984.db2.gz QVXBVRYKIJLZPQ-FQEVSTJZSA-N -1 0 435.553 3.725 50 10 IHCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cc(F)ccc1F ZINC000023043396 557059455 /nfs/dbraw/zinc/05/94/55/557059455.db2.gz UGCRVRBVZMMHOK-UHFFFAOYSA-N -1 0 442.440 3.706 50 10 IHCARM COc1cccc(-c2csc([N-]S(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)n2)c1 ZINC000011615633 557211511 /nfs/dbraw/zinc/21/15/11/557211511.db2.gz XPBUFKKCYZXOLX-UHFFFAOYSA-N -1 0 433.511 3.587 50 10 IHCARM COc1ccc2c3c(n(Nc4ccc(C(=O)[O-])cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406007 557239705 /nfs/dbraw/zinc/23/97/05/557239705.db2.gz XMYBWPCATJKWEJ-UHFFFAOYSA-N -1 0 442.427 3.804 50 10 biogenic IHCARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000027530528 557263785 /nfs/dbraw/zinc/26/37/85/557263785.db2.gz QKVHDDRQDSHFJP-GZTJUZNOSA-N -1 0 442.518 3.623 50 10 IHCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000101346768 557279746 /nfs/dbraw/zinc/27/97/46/557279746.db2.gz PZFXJPIPYGYKDN-UVTDQMKNSA-N -1 0 448.220 3.918 50 10 IHCARM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3O)[C@H]2C1=O ZINC000101997202 557311114 /nfs/dbraw/zinc/31/11/14/557311114.db2.gz OHZDMHXAYPJNCU-CEXWTWQISA-N -1 0 445.313 3.801 50 10 IHCARM COc1ccc(-c2nnc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)s2)cc1 ZINC000100342080 557400530 /nfs/dbraw/zinc/40/05/30/557400530.db2.gz SOAFPPHTSNAKBH-LFIBNONCSA-N -1 0 435.465 3.941 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000002533632 568838299 /nfs/dbraw/zinc/83/82/99/568838299.db2.gz IIILFUDXGNDMSG-DHDCSXOGSA-N -1 0 427.532 3.887 50 10 IHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2cccc(O)c2)CC(=O)O1 ZINC000096115800 569383510 /nfs/dbraw/zinc/38/35/10/569383510.db2.gz VYPGEEBTYHQYIS-AWEZNQCLSA-N -1 0 432.384 3.723 50 10 biogenic IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1OC ZINC000096247946 569387984 /nfs/dbraw/zinc/38/79/84/569387984.db2.gz VOSHGAJFOXEHIZ-LHHJGKSTSA-N -1 0 437.304 3.842 50 10 IHCARM COc1ccc2cc(-c3c4cn[nH]c4nc4c5ccc(O)c([O-])c5oc43)c(=O)n(C)c2c1 ZINC000217818497 569453607 /nfs/dbraw/zinc/45/36/07/569453607.db2.gz FZFYRMLVOLCQMH-UHFFFAOYSA-N -1 0 428.404 3.796 50 10 biogenic IHCARM COc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)c2C)cc1 ZINC000004083454 569458703 /nfs/dbraw/zinc/45/87/03/569458703.db2.gz MZRDGNYSULUQCD-HYARGMPZSA-N -1 0 429.476 3.765 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000009309910 569521718 /nfs/dbraw/zinc/52/17/18/569521718.db2.gz UOEUIVIUCKWHBI-PGMHBOJBSA-N -1 0 445.431 3.514 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009891820 569572919 /nfs/dbraw/zinc/57/29/19/569572919.db2.gz WDMNURSGKDEVMR-PDGQHHTCSA-N -1 0 433.376 3.530 50 10 IHCARM COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O ZINC000001186531 132238859 /nfs/dbraw/zinc/23/88/59/132238859.db2.gz LUOROFAVOJQPPA-RIYZIHGNSA-N -1 0 435.661 3.778 50 10 IHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001197903 132239282 /nfs/dbraw/zinc/23/92/82/132239282.db2.gz ANUKKSKAGYSWHO-KPKJPENVSA-N -1 0 437.702 3.639 50 10 IHCARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)[N-]C1=S ZINC000001203400 132239684 /nfs/dbraw/zinc/23/96/84/132239684.db2.gz ZMVWGWXNEQETNF-LFIBNONCSA-N -1 0 444.354 3.655 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1 ZINC000002970173 132259992 /nfs/dbraw/zinc/25/99/92/132259992.db2.gz IKHDLRJALDKCKR-UNOMPAQXSA-N -1 0 428.400 3.874 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000009245171 132310415 /nfs/dbraw/zinc/31/04/15/132310415.db2.gz QUDGJZBGZNRWDW-ODLFYWEKSA-N -1 0 434.496 3.768 50 10 IHCARM COc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@H]2c2cccc(OC)c2O)c1 ZINC000020583460 525930729 /nfs/dbraw/zinc/93/07/29/525930729.db2.gz WQHZURMDYLRGJX-FCHUYYIVSA-N -1 0 433.460 3.975 50 10 IHCARM O=C(NN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl ZINC000036020642 526842459 /nfs/dbraw/zinc/84/24/59/526842459.db2.gz AVKVIDQMZOSMPL-ZSOIEALJSA-N -1 0 435.870 3.500 50 10 IHCARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000034877360 527532782 /nfs/dbraw/zinc/53/27/82/527532782.db2.gz FNOYICKQCQKXFA-YBFXNURJSA-N -1 0 448.395 3.509 50 10 IHCARM CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N(c2ccccc2)C1=S ZINC000009295811 536305556 /nfs/dbraw/zinc/30/55/56/536305556.db2.gz GRRKCAXUECFEFP-QGOAFFKASA-N -1 0 432.457 3.818 50 10 IHCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)c1 ZINC000001174831 555669127 /nfs/dbraw/zinc/66/91/27/555669127.db2.gz LOQIDFFACIIUFE-CJLVFECKSA-N -1 0 444.491 3.608 50 10 IHCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1 ZINC000003991752 555952189 /nfs/dbraw/zinc/95/21/89/555952189.db2.gz VVFPRFCUISMCNX-ZDUSSCGKSA-N -1 0 449.598 3.757 50 10 IHCARM CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000006491940 556091375 /nfs/dbraw/zinc/09/13/75/556091375.db2.gz OGCWBOKRFBYXTR-OVCLIPMQSA-N -1 0 435.841 3.898 50 10 IHCARM COc1cccc(OCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013799989 556310123 /nfs/dbraw/zinc/31/01/23/556310123.db2.gz OFKNBQOSENXWLJ-JWGURIENSA-N -1 0 430.460 3.614 50 10 IHCARM COc1ccc2[nH]cc(/C=C3\SC(=S)N(c4ccc(O)c(C(=O)[O-])c4)C3=O)c2c1 ZINC000013574712 556525079 /nfs/dbraw/zinc/52/50/79/556525079.db2.gz VZCYXSLYNDHFJV-FMQZQXMHSA-N -1 0 426.475 3.986 50 10 IHCARM CCCC(=O)N[C@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000001156414 556574091 /nfs/dbraw/zinc/57/40/91/556574091.db2.gz CYRJRORWILRHNR-HXUWFJFHSA-N -1 0 425.441 3.959 50 10 IHCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000017181004 556672054 /nfs/dbraw/zinc/67/20/54/556672054.db2.gz CGTAZNBRPQGDLP-UYRXBGFRSA-N -1 0 446.415 3.613 50 10 IHCARM COc1ccc(N2CCN([C@@H](c3cccs3)c3sc4nc(C)nn4c3[O-])CC2)cc1 ZINC000023158278 557032228 /nfs/dbraw/zinc/03/22/28/557032228.db2.gz UKTMRQCVEJWYLJ-SFHVURJKSA-N -1 0 441.582 3.787 50 10 IHCARM CCn1cc(C=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 ZINC000017198271 557040252 /nfs/dbraw/zinc/04/02/52/557040252.db2.gz QVPJOOWSRRTJKM-XMHGGMMESA-N -1 0 447.491 3.587 50 10 IHCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cc(Br)ccc1O ZINC000033334450 557118899 /nfs/dbraw/zinc/11/88/99/557118899.db2.gz OQBYQERRICNNLG-WDZFZDKYSA-N -1 0 428.069 3.923 50 10 IHCARM CC(=O)N1CCC(c2[nH][n-]c(=O)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000100238931 557254258 /nfs/dbraw/zinc/25/42/58/557254258.db2.gz ANYDVTCAGFFGTI-GJEZWMCYSA-N -1 0 449.355 3.921 50 10 IHCARM COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1C(=O)[O-] ZINC000015223085 557460565 /nfs/dbraw/zinc/46/05/65/557460565.db2.gz SQVFYQJRXYKREW-UHFFFAOYSA-N -1 0 442.427 3.977 50 10 IHCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)o2)cc1 ZINC000013940359 569321715 /nfs/dbraw/zinc/32/17/15/569321715.db2.gz UNCYPDLXOOPYAZ-ZHZULCJRSA-N -1 0 444.443 3.785 50 10 IHCARM O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008820302 569477124 /nfs/dbraw/zinc/47/71/24/569477124.db2.gz MPJPPNVVVFFJMR-XNTDXEJSSA-N -1 0 433.467 3.514 50 10 IHCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000009094817 569501240 /nfs/dbraw/zinc/50/12/40/569501240.db2.gz VEZIYFVCIVPSQT-UHFFFAOYSA-N -1 0 438.480 3.837 50 10 IHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccn1Cc1cccc2ccccc21 ZINC000009136053 569507070 /nfs/dbraw/zinc/50/70/70/569507070.db2.gz NIPISIWQTTWNII-HYARGMPZSA-N -1 0 425.444 3.945 50 10 IHCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)ccc1O ZINC000009215978 569512092 /nfs/dbraw/zinc/51/20/92/569512092.db2.gz OYSYZDNBPKWCON-BOPFTXTBSA-N -1 0 442.518 3.711 50 10 IHCARM COc1cccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C ZINC000009260301 132311547 /nfs/dbraw/zinc/31/15/47/132311547.db2.gz QTARTDYWWBHVKC-WJDWOHSUSA-N -1 0 430.913 3.967 50 10 IHCARM CCOc1cc(Cl)c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000009933808 132332063 /nfs/dbraw/zinc/33/20/63/132332063.db2.gz PDINILSEEMVMFM-DHDCSXOGSA-N -1 0 446.912 3.587 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000013893331 132355167 /nfs/dbraw/zinc/35/51/67/132355167.db2.gz HMEWQUJGANVPQX-ZROIWOOFSA-N -1 0 431.242 3.973 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000020790630 521036876 /nfs/dbraw/zinc/03/68/76/521036876.db2.gz BDQOMFVODZMWHA-ZPGVCQSWSA-N -1 0 437.540 3.747 50 10 IHCARM CCCC[C@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000020841650 521178451 /nfs/dbraw/zinc/17/84/51/521178451.db2.gz RVFWGDGROPPTRP-RWZYYMRUSA-N -1 0 445.560 3.765 50 10 IHCARM COc1ccc(N2CCN([C@H](c3sc4ncnn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000022609311 524433642 /nfs/dbraw/zinc/43/36/42/524433642.db2.gz ZBKCCFZKCRJEDD-FQEVSTJZSA-N -1 0 435.553 3.725 50 10 IHCARM CC[C@@H](C)Oc1c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cccc1OC ZINC000009260271 535615177 /nfs/dbraw/zinc/61/51/77/535615177.db2.gz RGJFBILKNTWCKY-VVBXCHJUSA-N -1 0 428.485 3.843 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000002959303 536598211 /nfs/dbraw/zinc/59/82/11/536598211.db2.gz XHFOTCDDXSMPCB-KPKJPENVSA-N -1 0 437.304 3.842 50 10 IHCARM CCC[C@H]1CCc2c(sc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C(N)=O)C1 ZINC000002103264 555742640 /nfs/dbraw/zinc/74/26/40/555742640.db2.gz RIXKXQREARLKHC-ZDUSSCGKSA-N -1 0 435.571 3.511 50 10 IHCARM CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O ZINC000008861262 556228356 /nfs/dbraw/zinc/22/83/56/556228356.db2.gz YVQPWRZSLCWKGK-UHFFFAOYSA-N -1 0 445.269 3.652 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000009310907 556279250 /nfs/dbraw/zinc/27/92/50/556279250.db2.gz RJIQKWZRXYTUNV-OQLLNIDSSA-N -1 0 429.270 3.741 50 10 IHCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013939918 556337316 /nfs/dbraw/zinc/33/73/16/556337316.db2.gz RHXOQJJKEHPGRU-HGYZZIEJSA-N -1 0 434.355 3.826 50 10 IHCARM COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1 ZINC000015986386 556571216 /nfs/dbraw/zinc/57/12/16/556571216.db2.gz AOLKNRLBWWDPIN-UHFFFAOYSA-N -1 0 428.495 3.624 50 10 IHCARM Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O ZINC000016193606 556589342 /nfs/dbraw/zinc/58/93/42/556589342.db2.gz LSBRFWRIEBBFSL-MOSHPQCFSA-N -1 0 443.507 3.744 50 10 IHCARM CCC(=O)Nc1ccc2nc(N3CCN(c4ccc(OC)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260735 556897338 /nfs/dbraw/zinc/89/73/38/556897338.db2.gz PMGGCUQMVYGRNT-UHFFFAOYSA-N -1 0 434.496 3.617 50 10 IHCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c2ccccc21)N1CCCCC1 ZINC000033305849 557084231 /nfs/dbraw/zinc/08/42/31/557084231.db2.gz MWZXTBXUHITVBH-XSFVSMFZSA-N -1 0 448.523 3.899 50 10 IHCARM O=C1[N-]C(=O)C(=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)C(=O)N1 ZINC000016267137 557154438 /nfs/dbraw/zinc/15/44/38/557154438.db2.gz CZKYVOXCZLAUPA-QHCPKHFHSA-N -1 0 436.471 3.792 50 10 IHCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000105965883 557512159 /nfs/dbraw/zinc/51/21/59/557512159.db2.gz BTEAGKSCXUCIST-LDADJPATSA-N -1 0 425.872 3.681 50 10 IHCARM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc2nsnc21 ZINC000019080177 568640446 /nfs/dbraw/zinc/64/04/46/568640446.db2.gz XRPRVXAVRAORHZ-UHFFFAOYSA-N -1 0 425.417 3.697 50 10 IHCARM Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1[O-] ZINC000003620721 568751837 /nfs/dbraw/zinc/75/18/37/568751837.db2.gz YETDNWSMKXUKDP-UHFFFAOYSA-N -1 0 437.926 3.988 50 10 IHCARM COC(=O)c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000015723281 568812099 /nfs/dbraw/zinc/81/20/99/568812099.db2.gz HAIVJFBWGSNYRM-XNTDXEJSSA-N -1 0 429.226 3.742 50 10 IHCARM COc1ccc2nc(/C=C3\SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)ccc2c1 ZINC000054360848 568940578 /nfs/dbraw/zinc/94/05/78/568940578.db2.gz CTPGXBJABVXWLA-CCAPLTMGSA-N -1 0 434.564 3.651 50 10 IHCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000036081867 568946535 /nfs/dbraw/zinc/94/65/35/568946535.db2.gz UKKOCLCVSMHBQT-CPNJWEJPSA-N -1 0 448.406 3.929 50 10 IHCARM CCOc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])cc2C1=O ZINC000010060522 569152543 /nfs/dbraw/zinc/15/25/43/569152543.db2.gz AQIJLPSALNQNKQ-UHFFFAOYSA-N -1 0 446.415 3.542 50 10 IHCARM CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)cc1 ZINC000008986444 569174724 /nfs/dbraw/zinc/17/47/24/569174724.db2.gz RCYWHTVWSYOLFQ-UHFFFAOYSA-N -1 0 431.492 3.767 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C\N3c4ccc(F)cc4CC[C@@H]3C)C(=O)[N-]C2=S)cc1 ZINC000096246895 569387975 /nfs/dbraw/zinc/38/79/75/569387975.db2.gz ZIHZDQGNUVSGTD-QIQQCEGHSA-N -1 0 439.512 3.697 50 10 IHCARM CCOC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c2ccccc21 ZINC000004082179 569458705 /nfs/dbraw/zinc/45/87/05/569458705.db2.gz MMLXQRJLDQQNAL-UDWIEESQSA-N -1 0 431.448 3.709 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1O ZINC000009215945 569512081 /nfs/dbraw/zinc/51/20/81/569512081.db2.gz XFIRTTFYEQNLBC-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000009310738 569521753 /nfs/dbraw/zinc/52/17/53/569521753.db2.gz OQSBPJYHHGRUTH-KJCUYJGMSA-N -1 0 441.944 3.510 50 10 IHCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000000660588 132228749 /nfs/dbraw/zinc/22/87/49/132228749.db2.gz NXSZQBCCGASVDI-QCUKBLKESA-N -1 0 440.521 3.712 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc2ccccc2[nH]1 ZINC000001156157 132237898 /nfs/dbraw/zinc/23/78/98/132237898.db2.gz QUIABJMHAMOHIV-XNTDXEJSSA-N -1 0 426.295 3.762 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)c1 ZINC000006768521 132278969 /nfs/dbraw/zinc/27/89/69/132278969.db2.gz BBYZAOLLVHHGDN-YBEGLDIGSA-N -1 0 429.270 3.741 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OC(C)C ZINC000009259557 132311389 /nfs/dbraw/zinc/31/13/89/132311389.db2.gz WUOGHMLERKECHY-OVCLIPMQSA-N -1 0 432.835 3.941 50 10 IHCARM O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000009934785 132332169 /nfs/dbraw/zinc/33/21/69/132332169.db2.gz REKWTTYXARWXKF-JXMROGBWSA-N -1 0 437.702 3.639 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccnc1 ZINC000013569466 132350562 /nfs/dbraw/zinc/35/05/62/132350562.db2.gz ALKVRCKEITYWGW-VXLYETTFSA-N -1 0 436.924 3.974 50 10 IHCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)OC)o3)C2=O)cc1 ZINC000009462800 536184394 /nfs/dbraw/zinc/18/43/94/536184394.db2.gz LBSQCECICHRCIQ-ZHZULCJRSA-N -1 0 444.443 3.962 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC ZINC000002915500 536598233 /nfs/dbraw/zinc/59/82/33/536598233.db2.gz HHQNBQPDDXXVLO-KPKJPENVSA-N -1 0 437.304 3.842 50 10 IHCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000000686963 555540125 /nfs/dbraw/zinc/54/01/25/555540125.db2.gz OQBYQERRICNNLG-IZZDOVSWSA-N -1 0 428.069 3.923 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1O ZINC000002307212 556076239 /nfs/dbraw/zinc/07/62/39/556076239.db2.gz NFNMSUBXDRPCNB-GDNBJRDFSA-N -1 0 448.547 3.772 50 10 IHCARM O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)=C([O-])N1c1ccccc1 ZINC000100849233 557277211 /nfs/dbraw/zinc/27/72/11/557277211.db2.gz CTFQRIJYJLCGSB-CCAPLTMGSA-N -1 0 428.922 3.873 50 10 IHCARM CC(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000100423091 557402520 /nfs/dbraw/zinc/40/25/20/557402520.db2.gz ACDGIFVVMOEASV-JWGURIENSA-N -1 0 447.520 3.991 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002451178 562927787 /nfs/dbraw/zinc/92/77/87/562927787.db2.gz WIIXWVZKGHTLIM-ATVHPVEESA-N -1 0 442.518 3.623 50 10 IHCARM Cc1cc(N2Cc3ccccc3C2)ccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000015799403 568839380 /nfs/dbraw/zinc/83/93/80/568839380.db2.gz DBDLESGNQDBTMJ-WSDLNYQXSA-N -1 0 427.460 3.770 50 10 IHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OCC)c1 ZINC000016676181 568937251 /nfs/dbraw/zinc/93/72/51/568937251.db2.gz HKMBHPJHKJHZMN-GZTJUZNOSA-N -1 0 430.913 3.969 50 10 IHCARM COC(=O)C[C@H](c1cccnc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221963 569387099 /nfs/dbraw/zinc/38/70/99/569387099.db2.gz AJDXOMLYBNYLHQ-OAHLLOKOSA-N -1 0 433.416 3.667 50 10 biogenic IHCARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000008994782 569495533 /nfs/dbraw/zinc/49/55/33/569495533.db2.gz HSNOVMAHPGXBFJ-GZTJUZNOSA-N -1 0 435.411 3.986 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)cc1 ZINC000009010567 132226426 /nfs/dbraw/zinc/22/64/26/132226426.db2.gz UMGTUXMQFMDRBY-FYJGNVAPSA-N -1 0 430.464 3.554 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1Cl ZINC000009076265 132226636 /nfs/dbraw/zinc/22/66/36/132226636.db2.gz GHRWDVWXSMXUQV-PDGQHHTCSA-N -1 0 435.867 3.865 50 10 IHCARM COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000000677840 132229218 /nfs/dbraw/zinc/22/92/18/132229218.db2.gz KVAWEDKUAVKZKY-CPNJWEJPSA-N -1 0 446.484 3.873 50 10 IHCARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(Br)o3)C2=O)c1 ZINC000000977341 132236548 /nfs/dbraw/zinc/23/65/48/132236548.db2.gz FENQBONOHVTFMW-UKTHLTGXSA-N -1 0 449.257 3.506 50 10 IHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1C ZINC000001172940 132238227 /nfs/dbraw/zinc/23/82/27/132238227.db2.gz AKYDZZPBSWKNGY-MHWRWJLKSA-N -1 0 442.313 3.798 50 10 IHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000008769059 132293754 /nfs/dbraw/zinc/29/37/54/132293754.db2.gz QCILUOBQTYYKPC-PTNGSMBKSA-N -1 0 430.258 3.513 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000009290660 132312732 /nfs/dbraw/zinc/31/27/32/132312732.db2.gz GTVNQWLZJBPQPX-UNOMPAQXSA-N -1 0 437.952 3.870 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000009428520 132316823 /nfs/dbraw/zinc/31/68/23/132316823.db2.gz HXXGAFNWYYGVNV-ATVHPVEESA-N -1 0 427.888 3.861 50 10 IHCARM O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000013537085 132349331 /nfs/dbraw/zinc/34/93/31/132349331.db2.gz UQUPHIUIHMYGEW-WOJGMQOQSA-N -1 0 444.900 3.746 50 10 IHCARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cs1)c1ccccc1 ZINC000013362948 519474152 /nfs/dbraw/zinc/47/41/52/519474152.db2.gz RORROMSHZFYSCQ-GDNBJRDFSA-N -1 0 447.563 3.894 50 10 IHCARM CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)[N-]C2=S)cc1 ZINC000001131623 521033814 /nfs/dbraw/zinc/03/38/14/521033814.db2.gz IZHGERQOEQNNMD-QGOAFFKASA-N -1 0 439.512 3.656 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000001024251 521973870 /nfs/dbraw/zinc/97/38/70/521973870.db2.gz VKGXYFYXKCMIJM-MFOYZWKCSA-N -1 0 433.482 3.699 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc1Br ZINC000021670068 523417386 /nfs/dbraw/zinc/41/73/86/523417386.db2.gz CQANXVSSXWQNHC-XFXZXTDPSA-N -1 0 431.242 3.973 50 10 IHCARM Cc1ccc(S(=O)(=O)N2CCN(Cc3c([O-])c(Cl)cc(Cl)c3O)CC2)cc1C ZINC000012750837 525543657 /nfs/dbraw/zinc/54/36/57/525543657.db2.gz GKZCIQXUZXTIBR-UHFFFAOYSA-N -1 0 445.368 3.528 50 10 IHCARM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=O)N(c4cc(OC)ccc4OC)C3=O)ccc21 ZINC000013749622 535275286 /nfs/dbraw/zinc/27/52/86/535275286.db2.gz WXIWZZNONZPGCU-XMHGGMMESA-N -1 0 449.507 3.737 50 10 IHCARM CCOc1ccccc1/C=C1/C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000009311450 535485313 /nfs/dbraw/zinc/48/53/13/535485313.db2.gz LRXKYRJXGNXOIG-PTNGSMBKSA-N -1 0 431.311 3.679 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1 ZINC000001176742 536597627 /nfs/dbraw/zinc/59/76/27/536597627.db2.gz GKLHSUMCJOYSDA-XYOKQWHBSA-N -1 0 437.304 3.842 50 10 IHCARM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C2=O)cc1Cl ZINC000000649849 555522494 /nfs/dbraw/zinc/52/24/94/555522494.db2.gz KEABDKRVVAAOPB-RIYZIHGNSA-N -1 0 434.721 3.938 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 ZINC000009311807 556279981 /nfs/dbraw/zinc/27/99/81/556279981.db2.gz NTJAFEFKGBVVJS-FYJGNVAPSA-N -1 0 447.466 3.904 50 10 IHCARM COc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c1OC ZINC000013713924 556286096 /nfs/dbraw/zinc/28/60/96/556286096.db2.gz WEXVYISECLIUJO-ZKMNFCBKSA-N -1 0 429.519 3.601 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F ZINC000013943072 556340699 /nfs/dbraw/zinc/34/06/99/556340699.db2.gz RYCRRSDDWSXYID-NTEUORMPSA-N -1 0 440.818 3.531 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1 ZINC000013343696 556502759 /nfs/dbraw/zinc/50/27/59/556502759.db2.gz RZNGVESDPODIKT-MFOYZWKCSA-N -1 0 433.482 3.699 50 10 IHCARM CCc1cc2c(C)cc(=O)oc2c(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1[O-] ZINC000032899865 556531648 /nfs/dbraw/zinc/53/16/48/556531648.db2.gz PXOGUDACMFYYRA-IBGZPJMESA-N -1 0 441.549 3.559 50 10 IHCARM COc1ccc(-c2nn(CCC(=O)[O-])cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000015379304 556571437 /nfs/dbraw/zinc/57/14/37/556571437.db2.gz IPZPKBKRCFLRIN-STZFKDTASA-N -1 0 430.464 3.840 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000016311356 556599612 /nfs/dbraw/zinc/59/96/12/556599612.db2.gz YUFOTZPLTPKRQT-RGVLZGJSSA-N -1 0 443.459 3.798 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000017146888 556669963 /nfs/dbraw/zinc/66/99/63/556669963.db2.gz TYYAZOHZYNVFNK-QPEQYQDCSA-N -1 0 447.241 3.679 50 10 IHCARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000027530532 557263735 /nfs/dbraw/zinc/26/37/35/557263735.db2.gz LEBKVIOMBCGPBL-GZTJUZNOSA-N -1 0 442.518 3.623 50 10 IHCARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)c1 ZINC000027530583 557264102 /nfs/dbraw/zinc/26/41/02/557264102.db2.gz OFQCANPUZHUTIP-LFIBNONCSA-N -1 0 430.482 3.754 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)c(OC)c1 ZINC000033417653 557340286 /nfs/dbraw/zinc/34/02/86/557340286.db2.gz NEJMICROVHGTNU-QPEQYQDCSA-N -1 0 446.843 3.881 50 10 IHCARM O=C([O-])c1cc(O)ccc1NC(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000009045850 562966690 /nfs/dbraw/zinc/96/66/90/562966690.db2.gz OUKIHDBZYUCFRN-XNTDXEJSSA-N -1 0 448.547 3.772 50 10 IHCARM COCCCNC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc(C)c(F)c1)CCCC2 ZINC000084183377 568795876 /nfs/dbraw/zinc/79/58/76/568795876.db2.gz HQSVDNKVABXCIY-UHFFFAOYSA-N -1 0 440.562 3.642 50 10 IHCARM CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000027473908 569213963 /nfs/dbraw/zinc/21/39/63/569213963.db2.gz CIXUZWMOGXCVTI-UHFFFAOYSA-N -1 0 448.500 3.554 50 10 IHCARM COC(=O)C[C@@H](c1cccc(O)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221899 569387020 /nfs/dbraw/zinc/38/70/20/569387020.db2.gz CUUHNHMOQUIBCP-INIZCTEOSA-N -1 0 448.427 3.977 50 10 biogenic IHCARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000096295542 569391939 /nfs/dbraw/zinc/39/19/39/569391939.db2.gz SIFVCQCQAKWGQN-ZRBLBEILSA-N -1 0 431.467 3.943 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)cc1O ZINC000009429938 569533828 /nfs/dbraw/zinc/53/38/28/569533828.db2.gz UTWQRCVDCKCKNH-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000001206568 132239667 /nfs/dbraw/zinc/23/96/67/132239667.db2.gz FJTVTPJCHYJIDD-NTEUORMPSA-N -1 0 448.704 3.835 50 10 IHCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000002382091 132253566 /nfs/dbraw/zinc/25/35/66/132253566.db2.gz IQAZASMAGKVZAI-CPNJWEJPSA-N -1 0 430.416 3.912 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1 ZINC000002856613 132257865 /nfs/dbraw/zinc/25/78/65/132257865.db2.gz GZUGTPBRWRNASE-RQZCQDPDSA-N -1 0 438.365 3.829 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009264474 132311750 /nfs/dbraw/zinc/31/17/50/132311750.db2.gz ZTRXIONHXTWHSY-DEDYPNTBSA-N -1 0 431.517 3.939 50 10 IHCARM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(Br)cc43)CC2)cc1 ZINC000020719268 524431392 /nfs/dbraw/zinc/43/13/92/524431392.db2.gz KBSJUDPALMSJLK-HXUWFJFHSA-N -1 0 444.329 3.887 50 10 IHCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000003991751 555952077 /nfs/dbraw/zinc/95/20/77/555952077.db2.gz VVFPRFCUISMCNX-CYBMUJFWSA-N -1 0 449.598 3.757 50 10 IHCARM COCCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002792949 556144707 /nfs/dbraw/zinc/14/47/07/556144707.db2.gz FNAMSUBVPTVJRK-HOTGVXAUSA-N -1 0 435.542 3.816 50 10 IHCARM COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000014011155 556355190 /nfs/dbraw/zinc/35/51/90/556355190.db2.gz HJNRQVYZTJIOHC-YBEGLDIGSA-N -1 0 429.270 3.741 50 10 IHCARM CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000015722700 556545290 /nfs/dbraw/zinc/54/52/90/556545290.db2.gz QMRGFNVYTKIHKN-WJDWOHSUSA-N -1 0 429.270 3.823 50 10 IHCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)[N-]C2=S)cc1 ZINC000018190245 557246386 /nfs/dbraw/zinc/24/63/86/557246386.db2.gz JAWGZJBPLOWRQZ-MOSHPQCFSA-N -1 0 446.532 3.637 50 10 IHCARM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000027530382 557263809 /nfs/dbraw/zinc/26/38/09/557263809.db2.gz GSJZTTXJKPJHSM-XBUHWIKASA-N -1 0 425.528 3.557 50 10 IHCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000101350283 557279866 /nfs/dbraw/zinc/27/98/66/557279866.db2.gz SVPLPOFICXSJLB-ZROIWOOFSA-N -1 0 446.217 3.984 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1O ZINC000009042470 562966716 /nfs/dbraw/zinc/96/67/16/562966716.db2.gz OSZBSJXLNJYIRY-BOPFTXTBSA-N -1 0 442.518 3.711 50 10 IHCARM O=S(=O)([N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cccc2nsnc21 ZINC000019079274 568639294 /nfs/dbraw/zinc/63/92/94/568639294.db2.gz RPCNPLJDCHKXQT-UHFFFAOYSA-N -1 0 444.517 3.616 50 10 IHCARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)c(Cl)c4)C3=O)o2)c1 ZINC000085406412 568817627 /nfs/dbraw/zinc/81/76/27/568817627.db2.gz VZKDMLAGSWSZCS-WJDWOHSUSA-N -1 0 440.814 3.987 50 10 IHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(Br)cc1OC(C)C ZINC000010060002 569152329 /nfs/dbraw/zinc/15/23/29/569152329.db2.gz FBRHJWLBNNEGNP-OQLLNIDSSA-N -1 0 431.286 3.706 50 10 IHCARM CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=N)N12 ZINC000020114669 569334856 /nfs/dbraw/zinc/33/48/56/569334856.db2.gz RQHMOLYQVRPHIM-HJDDMPKESA-N -1 0 426.479 3.975 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000038178502 569462243 /nfs/dbraw/zinc/46/22/43/569462243.db2.gz OQSBPJYHHGRUTH-MTMYEVCSSA-N -1 0 441.944 3.939 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc(OC)c1OC ZINC000008828394 569477810 /nfs/dbraw/zinc/47/78/10/569477810.db2.gz WXZHYTMSKMILJW-PXNMLYILSA-N -1 0 447.490 3.522 50 10 IHCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009355102 569525143 /nfs/dbraw/zinc/52/51/43/569525143.db2.gz OJUQZSJNNOFWFB-QGOAFFKASA-N -1 0 428.945 3.930 50 10 IHCARM CN(C)c1ccc(/C=C/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001153453 132237646 /nfs/dbraw/zinc/23/76/46/132237646.db2.gz KPHRPHTVZBUTSU-FKKWJZCKSA-N -1 0 440.297 3.738 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C2=O)cc1 ZINC000001203800 132239637 /nfs/dbraw/zinc/23/96/37/132239637.db2.gz FAMMZOFZBAARGY-XSFVSMFZSA-N -1 0 437.496 3.607 50 10 IHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000001203694 132239694 /nfs/dbraw/zinc/23/96/94/132239694.db2.gz OCMYXTBWHAVSJQ-MDWZMJQESA-N -1 0 446.213 3.873 50 10 IHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000002285199 132251308 /nfs/dbraw/zinc/25/13/08/132251308.db2.gz VHMTUUKIHONOMA-UDWIEESQSA-N -1 0 430.420 3.873 50 10 IHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccccc1 ZINC000002302935 132251680 /nfs/dbraw/zinc/25/16/80/132251680.db2.gz MPPUTMAGFIIHRN-YBFXNURJSA-N -1 0 429.432 3.694 50 10 IHCARM CCCn1cc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21 ZINC000002367484 132253043 /nfs/dbraw/zinc/25/30/43/132253043.db2.gz VQKGDRQGJUMXII-LDADJPATSA-N -1 0 433.464 3.939 50 10 IHCARM CCCCOC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1Cl ZINC000002738981 132256742 /nfs/dbraw/zinc/25/67/42/132256742.db2.gz MIHFFMAPMYVVOQ-LGMDPLHJSA-N -1 0 441.871 3.876 50 10 IHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000009260279 132311537 /nfs/dbraw/zinc/31/15/37/132311537.db2.gz XYIHHHJUQHGYRY-RIYZIHGNSA-N -1 0 449.301 3.818 50 10 IHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)o1 ZINC000020608685 520879431 /nfs/dbraw/zinc/87/94/31/520879431.db2.gz UQDIXWYPJYASON-PTNGSMBKSA-N -1 0 448.342 3.720 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)c1 ZINC000002920215 536597853 /nfs/dbraw/zinc/59/78/53/536597853.db2.gz XHNKCFUYMWLRBF-MHWRWJLKSA-N -1 0 445.338 3.906 50 10 IHCARM COc1ccc2ccc(OC)c(/C=C3/C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2c1 ZINC000002264070 537040175 /nfs/dbraw/zinc/04/01/75/537040175.db2.gz PKSNAQFYEWHQDA-UNOMPAQXSA-N -1 0 436.464 3.827 50 10 IHCARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001186161 555674330 /nfs/dbraw/zinc/67/43/30/555674330.db2.gz CCNVBJJFICRTIF-DHDCSXOGSA-N -1 0 432.910 3.878 50 10 IHCARM Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)c1C ZINC000002268857 555764074 /nfs/dbraw/zinc/76/40/74/555764074.db2.gz MTXKGAUCZOAXRB-UHFFFAOYSA-N -1 0 430.416 3.760 50 10 IHCARM O=C([O-])CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S ZINC000002328660 556081905 /nfs/dbraw/zinc/08/19/05/556081905.db2.gz XPYMFGCILXZKMF-BOPFTXTBSA-N -1 0 444.490 3.850 50 10 IHCARM COc1ccc2cc(/C=C3/SC(=S)N(c4cccc(C(=O)[O-])c4)C3=O)c(=O)[nH]c2c1 ZINC000013691588 556281099 /nfs/dbraw/zinc/28/10/99/556281099.db2.gz OKELJYJPYCGPMV-RQZCQDPDSA-N -1 0 438.486 3.641 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1 ZINC000013943603 556341022 /nfs/dbraw/zinc/34/10/22/556341022.db2.gz KTAFBWBOAHXAIX-LTGZKZEYSA-N -1 0 445.431 3.514 50 10 IHCARM CCOc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000015659806 556541637 /nfs/dbraw/zinc/54/16/37/556541637.db2.gz TUDHYRWWVYYZJA-SXGWCWSVSA-N -1 0 445.313 3.935 50 10 IHCARM COC(=O)c1ccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000036160078 556594330 /nfs/dbraw/zinc/59/43/30/556594330.db2.gz WMNSTOBMTAINDE-DHDCSXOGSA-N -1 0 446.462 3.501 50 10 IHCARM O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000037203305 556601057 /nfs/dbraw/zinc/60/10/57/556601057.db2.gz LARGCCICCRRFQG-VIZOYTHASA-N -1 0 449.897 3.794 50 10 IHCARM COc1ccc2[nH]cc(C=C3C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)c2c1 ZINC000013571287 556698857 /nfs/dbraw/zinc/69/88/57/556698857.db2.gz YHYRFZAOZSIUKS-WOJGMQOQSA-N -1 0 449.463 3.739 50 10 biogenic IHCARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(OC)c1OC ZINC000013602616 556701731 /nfs/dbraw/zinc/70/17/31/556701731.db2.gz HWVSETMSQJDWQX-AUWJEWJLSA-N -1 0 430.844 3.870 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000033930594 556742293 /nfs/dbraw/zinc/74/22/93/556742293.db2.gz KNJCVDSHTBIZKT-YVLHZVERSA-N -1 0 443.502 3.509 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000033334165 557117554 /nfs/dbraw/zinc/11/75/54/557117554.db2.gz UHHVSPAKYQQAPS-UNOMPAQXSA-N -1 0 448.450 3.883 50 10 IHCARM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(O)c(Br)c2)C1=O ZINC000001176086 557120030 /nfs/dbraw/zinc/12/00/30/557120030.db2.gz HUAWDNCIGABAOG-YRNVUSSQSA-N -1 0 435.661 3.783 50 10 IHCARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000027530581 557263824 /nfs/dbraw/zinc/26/38/24/557263824.db2.gz KKZNINQBAWNHQZ-LFIBNONCSA-N -1 0 430.482 3.754 50 10 IHCARM COc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000100318472 557399685 /nfs/dbraw/zinc/39/96/85/557399685.db2.gz ACJIQPSAJKVWPB-OVCLIPMQSA-N -1 0 445.269 3.971 50 10 IHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1O ZINC000038162121 557560856 /nfs/dbraw/zinc/56/08/56/557560856.db2.gz GFRMANGEYKMEDZ-QPEQYQDCSA-N -1 0 447.241 3.766 50 10 IHCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)ccc1O ZINC000008769964 562964007 /nfs/dbraw/zinc/96/40/07/562964007.db2.gz DALIZPZLGJRGJJ-GDNBJRDFSA-N -1 0 448.547 3.772 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c(OC)c1 ZINC000001251034 568774989 /nfs/dbraw/zinc/77/49/89/568774989.db2.gz ONIDHPRSLSTMSH-CJMVGXJBSA-N -1 0 429.519 3.601 50 10 IHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccccc3OCc3ccccc3)C2=O)cc1 ZINC000032099436 568780623 /nfs/dbraw/zinc/78/06/23/568780623.db2.gz BTVVWZDABQZOMT-JWGURIENSA-N -1 0 442.471 3.904 50 10 IHCARM COc1ccc2nc(/C=C3\SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)ccc2c1 ZINC000054360847 568940542 /nfs/dbraw/zinc/94/05/42/568940542.db2.gz CTPGXBJABVXWLA-HEUOVEHFSA-N -1 0 434.564 3.651 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000008995866 569495692 /nfs/dbraw/zinc/49/56/92/569495692.db2.gz SRMQPPJTSNXABZ-LCJXNMAOSA-N -1 0 425.876 3.774 50 10 IHCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000007003493 132280206 /nfs/dbraw/zinc/28/02/06/132280206.db2.gz DFANYDMHINKHLW-PTNGSMBKSA-N -1 0 437.408 3.825 50 10 IHCARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(Br)o3)C2=O)c1 ZINC000009311344 132313286 /nfs/dbraw/zinc/31/32/86/132313286.db2.gz FENQBONOHVTFMW-LCYFTJDESA-N -1 0 449.257 3.506 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccccn1 ZINC000009908221 132331572 /nfs/dbraw/zinc/33/15/72/132331572.db2.gz LBDZWEMCIMQNCI-DEDYPNTBSA-N -1 0 430.533 3.937 50 10 IHCARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c([N+](=O)[O-])cc1OC ZINC000034201485 521959806 /nfs/dbraw/zinc/95/98/06/521959806.db2.gz CQWUJAVWBPTPCC-MLPAPPSSSA-N -1 0 445.815 3.770 50 10 IHCARM CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000002829226 555831651 /nfs/dbraw/zinc/83/16/51/555831651.db2.gz LQPOMBBCSJCJOU-LICLKQGHSA-N -1 0 443.502 3.733 50 10 IHCARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000008395965 556163034 /nfs/dbraw/zinc/16/30/34/556163034.db2.gz NZKMTESAPSYWSY-YXHQGMJNSA-N -1 0 429.450 3.941 50 10 IHCARM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000009262552 556269510 /nfs/dbraw/zinc/26/95/10/556269510.db2.gz IKXPWFSYUOHBIK-KOLYXTFFSA-N -1 0 435.841 3.896 50 10 IHCARM COc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)c(C)c(C)c4c3[O-])=NN2)c(OC)c1OC ZINC000013724786 556292450 /nfs/dbraw/zinc/29/24/50/556292450.db2.gz SZRFMHWZONDDFY-HNNXBMFYSA-N -1 0 438.480 3.888 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1cccs1 ZINC000013899480 556330959 /nfs/dbraw/zinc/33/09/59/556330959.db2.gz ICVSNZOVFKOQLG-DHDCSXOGSA-N -1 0 449.531 3.652 50 10 IHCARM CCOC(=O)Cn1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c2ccccc21 ZINC000016682911 556624833 /nfs/dbraw/zinc/62/48/33/556624833.db2.gz MMLXQRJLDQQNAL-NDENLUEZSA-N -1 0 431.448 3.709 50 10 IHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000001198130 557120044 /nfs/dbraw/zinc/12/00/44/557120044.db2.gz ACGPFQQFFICSCD-NTUHNPAUSA-N -1 0 437.702 3.639 50 10 IHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1O ZINC000015745621 557463657 /nfs/dbraw/zinc/46/36/57/557463657.db2.gz QZYHZZYEJMFDIH-NTEUORMPSA-N -1 0 445.269 3.528 50 10 IHCARM COc1cccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1O ZINC000020274551 557519457 /nfs/dbraw/zinc/51/94/57/557519457.db2.gz YEVPOSTVTVCJAS-JYRVWZFOSA-N -1 0 433.283 3.835 50 10 IHCARM CN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N(c2ccccc2)C1=S ZINC000002155143 568742960 /nfs/dbraw/zinc/74/29/60/568742960.db2.gz YECZABGOLYWPPH-AQTBWJFISA-N -1 0 432.457 3.818 50 10 IHCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc(OC)c1OC ZINC000002314220 569272266 /nfs/dbraw/zinc/27/22/66/569272266.db2.gz CQBUQHMHTMZENU-CXUHLZMHSA-N -1 0 435.436 3.711 50 10 IHCARM CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCOCC3)c2=O)cc1 ZINC000020358628 569361823 /nfs/dbraw/zinc/36/18/23/569361823.db2.gz DFWUMTAFTOHOJA-UHFFFAOYSA-N -1 0 439.464 3.690 50 10 IHCARM COC(=O)C[C@@H](c1ccncc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222353 569387144 /nfs/dbraw/zinc/38/71/44/569387144.db2.gz RPQTXTAZFYLFQO-HNNXBMFYSA-N -1 0 433.416 3.667 50 10 biogenic IHCARM O=C1C[C@@H](c2cccs2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222731 569387237 /nfs/dbraw/zinc/38/72/37/569387237.db2.gz KHWUNENUUPWPCU-JTQLQIEISA-N -1 0 438.413 3.785 50 10 biogenic IHCARM CCCN1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)C(=O)N(c2ccccc2)C1=S ZINC000008396142 569463254 /nfs/dbraw/zinc/46/32/54/569463254.db2.gz PSAYEZYNBVUNJO-CPNJWEJPSA-N -1 0 447.516 3.680 50 10 IHCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1O ZINC000008994335 569495529 /nfs/dbraw/zinc/49/55/29/569495529.db2.gz JQYWZPBARKQBKM-CHHVJCJISA-N -1 0 448.909 3.584 50 10 IHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000008995102 569495649 /nfs/dbraw/zinc/49/56/49/569495649.db2.gz MEJTZRSTFHVSQT-RMWKRFJVSA-N -1 0 435.484 3.519 50 10 IHCARM O=C([O-])c1cc(O)ccc1NC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000008996073 569495824 /nfs/dbraw/zinc/49/58/24/569495824.db2.gz ZIFBHXUMSOWOIT-VIZOYTHASA-N -1 0 448.909 3.584 50 10 IHCARM COc1cc(C)c(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000069456227 569506600 /nfs/dbraw/zinc/50/66/00/569506600.db2.gz QORYVAJHRFOYMO-UHFFFAOYSA-N -1 0 435.483 3.845 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCCOc2ccccc2)cc1 ZINC000009730614 569564510 /nfs/dbraw/zinc/56/45/10/569564510.db2.gz ZOLJSKWOMWZLOW-XLNRJJMWSA-N -1 0 428.444 3.811 50 10 IHCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001202296 132239351 /nfs/dbraw/zinc/23/93/51/132239351.db2.gz AVJDITGYBJDQQM-MOSHPQCFSA-N -1 0 430.420 3.669 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000001439597 132245397 /nfs/dbraw/zinc/24/53/97/132245397.db2.gz IZKRCYVUWSCHGK-QGOAFFKASA-N -1 0 436.265 3.906 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000002337341 132252458 /nfs/dbraw/zinc/25/24/58/132252458.db2.gz VXSXYAUQUSNESD-NTUHNPAUSA-N -1 0 428.217 3.736 50 10 IHCARM CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008454154 132282375 /nfs/dbraw/zinc/28/23/75/132282375.db2.gz BWUUWGPALHMAJS-FYJGNVAPSA-N -1 0 430.533 3.883 50 10 IHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc1Cl ZINC000009138233 132306667 /nfs/dbraw/zinc/30/66/67/132306667.db2.gz OXOBFPZSFBTGMA-SDQBBNPISA-N -1 0 432.816 3.578 50 10 IHCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000009428002 132316865 /nfs/dbraw/zinc/31/68/65/132316865.db2.gz MUQKEKLFCIYMFW-JVVDOCDTSA-N -1 0 438.480 3.892 50 10 IHCARM CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21 ZINC000009459759 132318140 /nfs/dbraw/zinc/31/81/40/132318140.db2.gz VKCZNIWYERQBEG-GZTJUZNOSA-N -1 0 435.505 3.510 50 10 IHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013801096 132354780 /nfs/dbraw/zinc/35/47/80/132354780.db2.gz YBQFIGROMWRCIC-GRSHGNNSSA-N -1 0 447.422 3.833 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C)c3)C(=O)[N-]C2=S)c(OC)c1 ZINC000001127264 524382947 /nfs/dbraw/zinc/38/29/47/524382947.db2.gz NVFLNMWZDROVTE-CPNJWEJPSA-N -1 0 447.516 3.634 50 10 IHCARM Cn1c(=O)cc2c3c1ccc([N-]S(=O)(=O)c1ccc(F)cc1)c3C(=O)c1ccccc1-2 ZINC000000794938 555557986 /nfs/dbraw/zinc/55/79/86/555557986.db2.gz BTEJGTMVORRRKC-UHFFFAOYSA-N -1 0 434.448 3.690 50 10 IHCARM COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)SC1=S ZINC000002953377 555866454 /nfs/dbraw/zinc/86/64/54/555866454.db2.gz QHINHUKWPYSWAC-PDGQHHTCSA-N -1 0 429.519 3.811 50 10 IHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000003641484 555943419 /nfs/dbraw/zinc/94/34/19/555943419.db2.gz KFEZQPNUNWFCDJ-JOCHJYFZSA-N -1 0 436.537 3.521 50 10 IHCARM COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1O ZINC000008456904 556186206 /nfs/dbraw/zinc/18/62/06/556186206.db2.gz HCNABEKBXPUTBP-VGOFMYFVSA-N -1 0 431.242 3.668 50 10 IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc1Br ZINC000009259340 556267617 /nfs/dbraw/zinc/26/76/17/556267617.db2.gz MTXLAVWWKVHFMK-ZROIWOOFSA-N -1 0 445.338 3.906 50 10 IHCARM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000013799187 556309770 /nfs/dbraw/zinc/30/97/70/556309770.db2.gz RNLQFBYNXGMURH-YVLHZVERSA-N -1 0 443.506 3.839 50 10 IHCARM Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000012032454 556388900 /nfs/dbraw/zinc/38/89/00/556388900.db2.gz HGNIKGJJEABMHJ-LICLKQGHSA-N -1 0 442.518 3.629 50 10 IHCARM O=C([O-])[C@H]1CCCCN1C(=O)CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000013573302 556523736 /nfs/dbraw/zinc/52/37/36/556523736.db2.gz LDCHOQJWUHDAGV-NWCRWOLESA-N -1 0 436.555 3.507 50 10 IHCARM CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1 ZINC000016161654 556586337 /nfs/dbraw/zinc/58/63/37/556586337.db2.gz NPLZBEUAFCZDEQ-AQTBWJFISA-N -1 0 432.432 3.531 50 10 IHCARM COc1ccc(N2CCN([C@H](c3cccs3)c3sc4nc(C)nn4c3[O-])CC2)cc1 ZINC000023158282 557032659 /nfs/dbraw/zinc/03/26/59/557032659.db2.gz UKTMRQCVEJWYLJ-GOSISDBHSA-N -1 0 441.582 3.787 50 10 IHCARM COc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Br)cc2C)C1=O ZINC000001203867 557120443 /nfs/dbraw/zinc/12/04/43/557120443.db2.gz KMJRKOXLOFPOLK-GXDHUFHOSA-N -1 0 431.311 3.597 50 10 IHCARM COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)o2)ccc1Cl ZINC000207098561 557178310 /nfs/dbraw/zinc/17/83/10/557178310.db2.gz PQJFWIMRTKDZFC-AUWJEWJLSA-N -1 0 437.882 3.672 50 10 IHCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000022130594 557180071 /nfs/dbraw/zinc/18/00/71/557180071.db2.gz OTRDXDXWQCFJBY-LDADJPATSA-N -1 0 433.445 3.995 50 10 IHCARM CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000015799031 557463932 /nfs/dbraw/zinc/46/39/32/557463932.db2.gz MNKRMYCFCHCGNT-MHWRWJLKSA-N -1 0 425.397 3.899 50 10 IHCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1 ZINC000003179194 562932602 /nfs/dbraw/zinc/93/26/02/562932602.db2.gz IDEKBJZAIRMLMJ-UHFFFAOYSA-N -1 0 448.508 3.715 50 10 IHCARM COc1ccc(S(=O)(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000001234502 568760572 /nfs/dbraw/zinc/76/05/72/568760572.db2.gz XDCJSIWJWHJMNY-UHFFFAOYSA-N -1 0 437.109 3.727 50 10 IHCARM COc1cc(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1O ZINC000013913953 569157294 /nfs/dbraw/zinc/15/72/94/569157294.db2.gz RRUBFPDTHGFLNW-OVCLIPMQSA-N -1 0 431.242 3.668 50 10 IHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3cn(C)c4ccccc34)SC2=S)cc1 ZINC000002428381 569302738 /nfs/dbraw/zinc/30/27/38/569302738.db2.gz HAVDGHARFZYLBM-WQRHYEAKSA-N -1 0 443.575 3.581 50 10 IHCARM CCOc1cc([C@@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2[O-])ccc1O ZINC000020032744 569332669 /nfs/dbraw/zinc/33/26/69/569332669.db2.gz OBMJSXQKSFBKLY-LJQANCHMSA-N -1 0 425.441 3.815 50 10 IHCARM O=C1C[C@@H](c2ccsc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222113 569387000 /nfs/dbraw/zinc/38/70/00/569387000.db2.gz BYAYTWXBBMMPSX-NSHDSACASA-N -1 0 438.413 3.785 50 10 biogenic IHCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818987 569477037 /nfs/dbraw/zinc/47/70/37/569477037.db2.gz XMRFZDBGZDXGBX-BPKVKKHESA-N -1 0 448.478 3.928 50 10 IHCARM Cc1sc([N-]S(=O)(=O)c2ccc(C)cc2)nc1-c1ccc2c(c1)N(C)C(=O)CO2 ZINC000019796443 569585032 /nfs/dbraw/zinc/58/50/32/569585032.db2.gz JQPRXUKVMYLKNX-UHFFFAOYSA-N -1 0 429.523 3.583 50 10 IHCARM Cc1cc(C)cc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000009076111 132226607 /nfs/dbraw/zinc/22/66/07/132226607.db2.gz PGIHVPITRBIZCB-JCMHNJIXSA-N -1 0 447.466 3.989 50 10 IHCARM O=C1[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000001151441 132237683 /nfs/dbraw/zinc/23/76/83/132237683.db2.gz MRAUTGYBSSEICN-WZUFQYTHSA-N -1 0 438.745 3.754 50 10 IHCARM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)cc1 ZINC000001172508 132238271 /nfs/dbraw/zinc/23/82/71/132238271.db2.gz ZTKZDPZZQLIUTQ-RCCKNPSSSA-N -1 0 430.533 3.683 50 10 IHCARM COc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 ZINC000004181598 132270805 /nfs/dbraw/zinc/27/08/05/132270805.db2.gz BOTMJDCRNCDUAY-LCYFTJDESA-N -1 0 428.857 3.537 50 10 IHCARM CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000006177806 132276560 /nfs/dbraw/zinc/27/65/60/132276560.db2.gz XPZPKSDACQJDFZ-HYARGMPZSA-N -1 0 443.459 3.686 50 10 IHCARM CC[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000012363664 522260885 /nfs/dbraw/zinc/26/08/85/522260885.db2.gz NXSZQBCCGASVDI-IIMQCXAKSA-N -1 0 440.521 3.712 50 10 IHCARM COc1cccc(CN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@@H]2c2cccc(OC)c2O)c1 ZINC000020583463 525929989 /nfs/dbraw/zinc/92/99/89/525929989.db2.gz WQHZURMDYLRGJX-YADHBBJMSA-N -1 0 433.460 3.975 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008396078 536656891 /nfs/dbraw/zinc/65/68/91/536656891.db2.gz JAWGZJBPLOWRQZ-DEDYPNTBSA-N -1 0 446.532 3.637 50 10 IHCARM COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000001199186 555677915 /nfs/dbraw/zinc/67/79/15/555677915.db2.gz WTIZLRFDGSORGI-WUXMJOGZSA-N -1 0 425.268 3.972 50 10 IHCARM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3F)cc2)cc1 ZINC000014253370 556409889 /nfs/dbraw/zinc/40/98/89/556409889.db2.gz NLOXEHUSCAYPBA-UHFFFAOYSA-N -1 0 438.477 3.875 50 10 IHCARM O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000015799764 556552462 /nfs/dbraw/zinc/55/24/62/556552462.db2.gz XBNBVTBUUKASMK-VIZOYTHASA-N -1 0 449.897 3.794 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000016248093 556594205 /nfs/dbraw/zinc/59/42/05/556594205.db2.gz SYRWCMVZBIORDX-MSUUIHNZSA-N -1 0 444.921 3.543 50 10 IHCARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016276053 556596465 /nfs/dbraw/zinc/59/64/65/556596465.db2.gz XPXMNSZEDYBTMT-YBEGLDIGSA-N -1 0 438.436 3.576 50 10 IHCARM O=C(NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(F)cc1 ZINC000016428299 556607064 /nfs/dbraw/zinc/60/70/64/556607064.db2.gz LWXXXXHJHXDNAD-ZROIWOOFSA-N -1 0 447.220 3.717 50 10 IHCARM CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000016688960 556626991 /nfs/dbraw/zinc/62/69/91/556626991.db2.gz GLIAUMJOXWWXOY-WQRHYEAKSA-N -1 0 429.519 3.950 50 10 IHCARM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(C(=O)OC)ccc1C(=O)OC ZINC000100110558 557313170 /nfs/dbraw/zinc/31/31/70/557313170.db2.gz MFTLCJKAKABOPQ-AQTBWJFISA-N -1 0 439.443 3.898 50 10 IHCARM CCCC[C@@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000102412780 557321713 /nfs/dbraw/zinc/32/17/13/557321713.db2.gz RVFWGDGROPPTRP-WKSXIXGESA-N -1 0 445.560 3.765 50 10 IHCARM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000033371436 557334147 /nfs/dbraw/zinc/33/41/47/557334147.db2.gz ZWBGDSBSNNQZDW-HJPCULJESA-N -1 0 429.450 3.941 50 10 IHCARM CCCOc1ccc(Br)cc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000002651206 557521571 /nfs/dbraw/zinc/52/15/71/557521571.db2.gz GEFQNILHWJNNGI-LCYFTJDESA-N -1 0 430.345 3.914 50 10 IHCARM COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c(OC)c1 ZINC000001251032 568775008 /nfs/dbraw/zinc/77/50/08/568775008.db2.gz ONIDHPRSLSTMSH-GYXHFJGISA-N -1 0 429.519 3.601 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c(OC)c1 ZINC000096234385 569387872 /nfs/dbraw/zinc/38/78/72/569387872.db2.gz JAQUOLXZQZIPRO-PJQLUOCWSA-N -1 0 437.304 3.842 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008819109 569477088 /nfs/dbraw/zinc/47/70/88/569477088.db2.gz LEBKVIOMBCGPBL-BOPFTXTBSA-N -1 0 442.518 3.623 50 10 IHCARM Cc1cc([O-])c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000009289597 569519573 /nfs/dbraw/zinc/51/95/73/569519573.db2.gz IYYVMOKWCLODKH-UHFFFAOYSA-N -1 0 441.332 3.533 50 10 IHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C1\c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000009849847 569571380 /nfs/dbraw/zinc/57/13/80/569571380.db2.gz DXCSVFJLCZBPEU-QZQOTICOSA-N -1 0 429.863 3.718 50 10 IHCARM Cc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3O)C(=O)[N-]C2=S)cc1C ZINC000000714716 132229671 /nfs/dbraw/zinc/22/96/71/132229671.db2.gz ZTYWHIBEBXJZFY-OQLLNIDSSA-N -1 0 431.311 3.603 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001158629 132237845 /nfs/dbraw/zinc/23/78/45/132237845.db2.gz FLDDQXSSLPIEEH-YBFXNURJSA-N -1 0 445.500 3.654 50 10 IHCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000001197976 132239250 /nfs/dbraw/zinc/23/92/50/132239250.db2.gz YUDBCXCAUFGQAY-GZTJUZNOSA-N -1 0 433.489 3.794 50 10 IHCARM COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)o1 ZINC000009462703 132318181 /nfs/dbraw/zinc/31/81/81/132318181.db2.gz SVVUJFQFACELKQ-CPNJWEJPSA-N -1 0 430.416 3.708 50 10 IHCARM CC[C@H](C)Oc1c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cccc1OC ZINC000001106536 521758362 /nfs/dbraw/zinc/75/83/62/521758362.db2.gz HLQNMBMTHNTABU-VLURKWGBSA-N -1 0 428.485 3.843 50 10 IHCARM CC[C@@H](C)Oc1c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cccc1OC ZINC000001106534 522255312 /nfs/dbraw/zinc/25/53/12/522255312.db2.gz HLQNMBMTHNTABU-LVLBFHFTSA-N -1 0 428.485 3.843 50 10 IHCARM COc1cc(OC)c([C@H]2CC(c3c(C)cc4oc(=O)c(C)c(C)c4c3[O-])=NN2)cc1OC ZINC000012323060 522834561 /nfs/dbraw/zinc/83/45/61/522834561.db2.gz QYGYLQGCOIISPM-OAHLLOKOSA-N -1 0 438.480 3.888 50 10 IHCARM CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000022215940 523873146 /nfs/dbraw/zinc/87/31/46/523873146.db2.gz FDCWYHKJDZJOSN-GZTJUZNOSA-N -1 0 426.519 3.787 50 10 IHCARM COc1cccc(CN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@H]2c2cccc(OC)c2O)c1 ZINC000020583466 525929679 /nfs/dbraw/zinc/92/96/79/525929679.db2.gz WQHZURMDYLRGJX-FGZHOGPDSA-N -1 0 433.460 3.975 50 10 IHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000012362919 526090546 /nfs/dbraw/zinc/09/05/46/526090546.db2.gz LTRLVTXQWPYSCW-UDWIEESQSA-N -1 0 446.488 3.834 50 10 IHCARM CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N(c2ccccc2)C1=S ZINC000008436845 536305776 /nfs/dbraw/zinc/30/57/76/536305776.db2.gz KUHWIJWNDMQLHV-QGOAFFKASA-N -1 0 432.457 3.818 50 10 IHCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000001194857 536632712 /nfs/dbraw/zinc/63/27/12/536632712.db2.gz BXBQUIFYMKOGMH-XNTDXEJSSA-N -1 0 431.311 3.597 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N([C@H](CCSC)C(=O)[O-])C2=O)cc1OC ZINC000001815057 555718456 /nfs/dbraw/zinc/71/84/56/555718456.db2.gz FDLZXRWZCRWRLH-DYTQJMLRSA-N -1 0 427.569 3.501 50 10 IHCARM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000008395966 556163050 /nfs/dbraw/zinc/16/30/50/556163050.db2.gz NZKMTESAPSYWSY-VAKHEIKFSA-N -1 0 429.450 3.941 50 10 IHCARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)c2c1 ZINC000009259181 556267670 /nfs/dbraw/zinc/26/76/70/556267670.db2.gz ZTRPFITYRDPSIX-SFQUDFHCSA-N -1 0 436.464 3.827 50 10 IHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1O ZINC000022033963 557172599 /nfs/dbraw/zinc/17/25/99/557172599.db2.gz HINJHGZNUFBANV-KPKJPENVSA-N -1 0 437.304 3.929 50 10 IHCARM CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc([N+](=O)[O-])ccc3[O-])N2C1=O ZINC000096179453 557182604 /nfs/dbraw/zinc/18/26/04/557182604.db2.gz ARYCFAVIZVGUAH-WIYYLYMNSA-N -1 0 434.452 3.860 50 10 IHCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(N)=O)cc4)c3=O)n2)cc1 ZINC000100524997 557263545 /nfs/dbraw/zinc/26/35/45/557263545.db2.gz NHSQUGIDKLBUBO-PZPYUUCDSA-N -1 0 434.481 3.793 50 10 IHCARM COc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 ZINC000101350403 557280221 /nfs/dbraw/zinc/28/02/21/557280221.db2.gz BOTMJDCRNCDUAY-UKTHLTGXSA-N -1 0 428.857 3.537 50 10 IHCARM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3O)[C@@H]2C1=O ZINC000101997199 557311089 /nfs/dbraw/zinc/31/10/89/557311089.db2.gz OHZDMHXAYPJNCU-GBESFXJTSA-N -1 0 445.313 3.801 50 10 IHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1C ZINC000015745721 557463676 /nfs/dbraw/zinc/46/36/76/557463676.db2.gz JLYMWRRKNZVSKF-XNTDXEJSSA-N -1 0 429.270 3.741 50 10 IHCARM O=C([O-])CN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000002672149 557521750 /nfs/dbraw/zinc/52/17/50/557521750.db2.gz SYRWCMVZBIORDX-WUKNDPDISA-N -1 0 444.921 3.543 50 10 IHCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc32)CC1 ZINC000020392972 563024688 /nfs/dbraw/zinc/02/46/88/563024688.db2.gz RKCLKKWMRRPVGZ-UHFFFAOYSA-N -1 0 438.524 3.629 50 10 biogenic IHCARM COc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000001296092 568778517 /nfs/dbraw/zinc/77/85/17/568778517.db2.gz LTOGBUNASNVNAI-YBEGLDIGSA-N -1 0 431.491 3.816 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000001452329 568818860 /nfs/dbraw/zinc/81/88/60/568818860.db2.gz RWGSHZCSHGGXNL-SXGWCWSVSA-N -1 0 431.491 3.816 50 10 IHCARM O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc[nH]c3=O)c12 ZINC000085877839 568838571 /nfs/dbraw/zinc/83/85/71/568838571.db2.gz VFGNWAXOQHIRNC-UHFFFAOYSA-N -1 0 432.436 3.896 50 10 biogenic IHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000002025936 568931531 /nfs/dbraw/zinc/93/15/31/568931531.db2.gz KHEXIUXNYWWIGS-LICLKQGHSA-N -1 0 443.502 3.509 50 10 IHCARM COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3C(=O)[O-])SC2=S)cc1 ZINC000002290527 569267926 /nfs/dbraw/zinc/26/79/26/569267926.db2.gz ZDDBMZWBTSEEOW-GDNBJRDFSA-N -1 0 431.491 3.816 50 10 IHCARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008995867 569495690 /nfs/dbraw/zinc/49/56/90/569495690.db2.gz SRMQPPJTSNXABZ-VOGRQWBCSA-N -1 0 425.876 3.774 50 10 IHCARM CCCCN1C(=O)N=C([O-])/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000009111402 569502294 /nfs/dbraw/zinc/50/22/94/569502294.db2.gz OXNILVZGXRXCIQ-UYRXBGFRSA-N -1 0 449.507 3.902 50 10 biogenic IHCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000001172774 132238292 /nfs/dbraw/zinc/23/82/92/132238292.db2.gz SDDOFGDPZBILAQ-GDNBJRDFSA-N -1 0 431.311 3.597 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001180329 132238592 /nfs/dbraw/zinc/23/85/92/132238592.db2.gz QZAVMLLNNNQVPK-FOWTUZBSSA-N -1 0 444.285 3.699 50 10 IHCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002378865 132253321 /nfs/dbraw/zinc/25/33/21/132253321.db2.gz DNTZCGONONQOFK-LICLKQGHSA-N -1 0 437.839 3.974 50 10 IHCARM COc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)sc2c1 ZINC000002748052 132256931 /nfs/dbraw/zinc/25/69/31/132256931.db2.gz YKRXEXODLQMPBL-LCYFTJDESA-N -1 0 428.857 3.537 50 10 IHCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc(OC)c1OC ZINC000009016063 132300870 /nfs/dbraw/zinc/30/08/70/132300870.db2.gz CQBUQHMHTMZENU-SXGWCWSVSA-N -1 0 435.436 3.711 50 10 IHCARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009260000 132311367 /nfs/dbraw/zinc/31/13/67/132311367.db2.gz SSRBXFCSSGVZLR-GIDUJCDVSA-N -1 0 428.217 3.736 50 10 IHCARM Cc1ccc(C)c(N2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)C(=O)[N-]C2=S)c1 ZINC000009293238 132312857 /nfs/dbraw/zinc/31/28/57/132312857.db2.gz DUEVJJVVGWRBSA-ZHZULCJRSA-N -1 0 431.561 3.834 50 10 IHCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000009311658 132313495 /nfs/dbraw/zinc/31/34/95/132313495.db2.gz AZDXPKHYQUUGRX-ZROIWOOFSA-N -1 0 449.301 3.818 50 10 IHCARM CCn1c(C)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1C ZINC000001128558 523126051 /nfs/dbraw/zinc/12/60/51/523126051.db2.gz SMRJFMKBRCQYDX-MHWRWJLKSA-N -1 0 432.343 3.719 50 10 IHCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1 ZINC000013661603 536184192 /nfs/dbraw/zinc/18/41/92/536184192.db2.gz BHOKDTCRDVTWSJ-XLNRJJMWSA-N -1 0 429.476 3.796 50 10 IHCARM COc1ccc(N2C(=O)/C(=C\c3ccc(OC(C)C)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000000981251 555593703 /nfs/dbraw/zinc/59/37/03/555593703.db2.gz ZHTKEUIHBZHLAU-YBEGLDIGSA-N -1 0 430.913 3.967 50 10 IHCARM CCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000001447282 555699270 /nfs/dbraw/zinc/69/92/70/555699270.db2.gz FIKHVWXQDCYKQF-YZYPPFLQSA-N -1 0 443.546 3.991 50 10 IHCARM O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002967486 555868775 /nfs/dbraw/zinc/86/87/75/555868775.db2.gz CUKZYGAOTUDVNI-NTEUORMPSA-N -1 0 429.928 3.689 50 10 IHCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCSc1cccc2ccccc21 ZINC000002997347 555876321 /nfs/dbraw/zinc/87/63/21/555876321.db2.gz DTKKLPJBSARZHG-UHFFFAOYSA-N -1 0 448.500 3.769 50 10 IHCARM CCC[C@@H]1CCc2c(sc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C(N)=O)C1 ZINC000004030514 555953845 /nfs/dbraw/zinc/95/38/45/555953845.db2.gz RIXKXQREARLKHC-CYBMUJFWSA-N -1 0 435.571 3.511 50 10 IHCARM COc1cc(/C=C2\SC(=S)N(c3ccc(CC(=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000002702132 556122620 /nfs/dbraw/zinc/12/26/20/556122620.db2.gz BRTIAQPQSCITFY-YVLHZVERSA-N -1 0 445.518 3.745 50 10 IHCARM COCCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002792948 556144735 /nfs/dbraw/zinc/14/47/35/556144735.db2.gz FNAMSUBVPTVJRK-HZPDHXFCSA-N -1 0 435.542 3.816 50 10 IHCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)o1 ZINC000019877901 556936161 /nfs/dbraw/zinc/93/61/61/556936161.db2.gz GOQBXZRZDJIQSE-ATVHPVEESA-N -1 0 449.444 3.695 50 10 IHCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1O ZINC000008431981 569464304 /nfs/dbraw/zinc/46/43/04/569464304.db2.gz IODFBRODLWJLAK-VGOFMYFVSA-N -1 0 431.242 3.668 50 10 IHCARM COc1cc(F)c(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000069452829 569506527 /nfs/dbraw/zinc/50/65/27/569506527.db2.gz MLGVOQOGKGPHIO-UHFFFAOYSA-N -1 0 439.446 3.675 50 10 IHCARM COc1ccc(-c2csc([N-]S(=O)(=O)c3cc(NC(C)=O)ccc3OC)n2)cc1 ZINC000028248736 569584419 /nfs/dbraw/zinc/58/44/19/569584419.db2.gz KWIBCMCAFXPUPX-UHFFFAOYSA-N -1 0 433.511 3.587 50 10 IHCARM